Starting phenix.real_space_refine on Sun Mar 17 12:06:58 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6hix_0231/03_2024/6hix_0231_neut_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6hix_0231/03_2024/6hix_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_0231/03_2024/6hix_0231.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6hix_0231/03_2024/6hix_0231.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6hix_0231/03_2024/6hix_0231_neut_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6hix_0231/03_2024/6hix_0231_neut_updated.pdb" } resolution = 3.39 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 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 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. 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: 0.26s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/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: {'PCIS': 1, 'PTRANS': 40, 'TRANS': 407} 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: {'PCIS': 1, 'PTRANS': 24, 'TRANS': 297} 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: {'PCIS': 1, 'PTRANS': 25, 'TRANS': 325} 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: {'PCIS': 1, 'PTRANS': 13, 'TRANS': 160} 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: {'PCIS': 1, 'PTRANS': 41, 'TRANS': 410} 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: {'PCIS': 1, 'PTRANS': 16, 'TRANS': 239} 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: {'rna2p_pur': 99, 'rna2p_pyr': 97, 'rna3p_pur': 210, 'rna3p_pyr': 185} Link IDs: {'rna2p': 196, 'rna3p': 394} 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: {'CIS': 1, 'PTRANS': 20, '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: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 93} 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: 48.08, per 1000 atoms: 0.36 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: 42.12 Conformation dependent library (CDL) restraints added in 16.0 seconds Dynamic metal 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 for structures that cannot fit in PDB format. 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: 82.17 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: 51.42 Time building geometry restraints manager: 46.29 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: 81192 35.73 - 71.46: 2543 71.46 - 107.19: 167 107.19 - 142.92: 14 142.92 - 178.64: 14 Dihedral angle restraints: 83930 sinusoidal: 39146 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 83927 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 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: 1.560 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.130 Extract box with map and model: 12.640 Check model and map are aligned: 1.450 Set scattering table: 0.940 Process input model: 348.980 Find NCS groups from input model: 5.520 Set up NCS constraints: 0.760 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.090 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 374.090 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8013 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 : 15.973 178.645 54903 Min Nonbonded Distance : 1.582 Molprobity Statistics. All-atom Clashscore : 14.35 Ramachandran Plot: Outliers : 0.33 % Allowed : 4.49 % Favored : 95.18 % Rotamer: Outliers : 4.18 % Allowed : 7.02 % Favored : 88.80 % 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 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRPBE 323 HIS 0.031 0.002 HISAp 170 PHE 0.051 0.002 PHEBV 52 TYR 0.071 0.002 TYRAK 198 ARG 0.036 0.001 ARGAv 167 *********************** 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 : 10.854 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 REVERT: A0 41 THR cc_start: 0.9385 (p) cc_final: 0.9132 (p) REVERT: A0 43 PHE cc_start: 0.8341 (OUTLIER) cc_final: 0.7993 (m-10) REVERT: A0 73 ASP cc_start: 0.8774 (t0) cc_final: 0.8554 (t0) REVERT: A0 77 TYR cc_start: 0.8663 (m-80) cc_final: 0.8417 (m-10) REVERT: A0 97 LYS cc_start: 0.8804 (pttt) cc_final: 0.8079 (pttt) REVERT: A0 130 VAL cc_start: 0.8994 (t) cc_final: 0.8736 (m) REVERT: A1 20 SER cc_start: 0.8675 (p) cc_final: 0.8393 (p) REVERT: A1 97 ARG cc_start: 0.8422 (pmm-80) cc_final: 0.8051 (ptp90) REVERT: A1 119 GLN cc_start: 0.8726 (tm-30) cc_final: 0.8242 (tm-30) REVERT: A1 128 PHE cc_start: 0.9056 (m-80) cc_final: 0.8792 (m-80) REVERT: A1 192 GLU cc_start: 0.6366 (OUTLIER) cc_final: 0.5986 (mm-30) REVERT: A2 60 MET cc_start: 0.8656 (tmt) cc_final: 0.7961 (tmt) REVERT: A2 72 GLN cc_start: 0.8906 (OUTLIER) cc_final: 0.8514 (tt0) REVERT: A2 410 GLN cc_start: 0.8259 (tm-30) cc_final: 0.7388 (tm-30) REVERT: A2 470 ASP cc_start: 0.8717 (OUTLIER) cc_final: 0.8334 (p0) REVERT: A3 122 ASP cc_start: 0.8608 (p0) cc_final: 0.8356 (p0) REVERT: A3 140 ASP cc_start: 0.8910 (OUTLIER) cc_final: 0.8603 (p0) REVERT: A4 37 TYR cc_start: 0.8140 (t80) cc_final: 0.7877 (t80) REVERT: A4 83 THR cc_start: 0.8135 (m) cc_final: 0.7795 (p) REVERT: A4 153 TYR cc_start: 0.7644 (m-80) cc_final: 0.7001 (m-80) REVERT: A5 31 ASN cc_start: 0.8674 (p0) cc_final: 0.8297 (p0) REVERT: A5 45 LYS cc_start: 0.8478 (mttt) cc_final: 0.8261 (mttm) REVERT: A5 51 MET cc_start: 0.7506 (mtt) cc_final: 0.7115 (mtp) REVERT: A8 55 GLN cc_start: 0.8461 (tt0) cc_final: 0.8200 (tt0) REVERT: A8 75 LYS cc_start: 0.9235 (pttm) cc_final: 0.9008 (pttp) REVERT: A8 83 ARG cc_start: 0.8636 (OUTLIER) cc_final: 0.8433 (mtt-85) REVERT: A9 60 GLN cc_start: 0.8603 (OUTLIER) cc_final: 0.8331 (pt0) REVERT: A9 110 GLN cc_start: 0.5399 (OUTLIER) cc_final: 0.5134 (mm-40) REVERT: AE 195 GLU cc_start: 0.8802 (OUTLIER) cc_final: 0.8542 (pm20) REVERT: AE 236 ARG cc_start: 0.8840 (OUTLIER) cc_final: 0.8028 (ptt90) REVERT: AF 35 ILE cc_start: 0.8800 (OUTLIER) cc_final: 0.8566 (mt) REVERT: AF 231 MET cc_start: 0.8432 (ttp) cc_final: 0.8162 (ttp) REVERT: AF 307 LEU cc_start: 0.9509 (mm) cc_final: 0.9253 (mt) REVERT: AI 55 MET cc_start: 0.8553 (mmp) cc_final: 0.8173 (mmm) REVERT: AI 67 ASN cc_start: 0.7982 (m-40) cc_final: 0.7693 (m-40) REVERT: AI 184 GLU cc_start: 0.7355 (tt0) cc_final: 0.7153 (tt0) REVERT: AI 186 GLU cc_start: 0.8376 (pt0) cc_final: 0.7774 (pt0) REVERT: AI 203 ILE cc_start: 0.9030 (pp) cc_final: 0.8673 (mt) REVERT: AJ 14 ARG cc_start: 0.7924 (OUTLIER) cc_final: 0.7421 (mtp180) REVERT: AJ 31 VAL cc_start: 0.9169 (t) cc_final: 0.8850 (p) REVERT: AK 19 VAL cc_start: 0.6875 (OUTLIER) cc_final: 0.6500 (m) REVERT: AK 84 LYS cc_start: 0.8195 (mttt) cc_final: 0.7495 (ttpt) REVERT: AK 222 MET cc_start: 0.8258 (tpp) cc_final: 0.7856 (tpt) REVERT: AK 239 ILE cc_start: 0.9019 (OUTLIER) cc_final: 0.8317 (pt) REVERT: AK 300 ASP cc_start: 0.6702 (p0) cc_final: 0.6347 (p0) REVERT: AN 17 ARG cc_start: 0.8995 (mtm180) cc_final: 0.8512 (ptp90) REVERT: AN 54 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8876 (tp) REVERT: AN 63 GLN cc_start: 0.8494 (mt0) cc_final: 0.7920 (mt0) REVERT: AN 79 THR cc_start: 0.8997 (m) cc_final: 0.8724 (p) REVERT: AP 23 MET cc_start: 0.8968 (mmt) cc_final: 0.8319 (mmt) REVERT: AP 46 ASN cc_start: 0.8805 (OUTLIER) cc_final: 0.8474 (p0) REVERT: AP 193 GLU cc_start: 0.8529 (tt0) cc_final: 0.8130 (tt0) REVERT: AP 269 GLU cc_start: 0.8398 (pm20) cc_final: 0.8163 (pm20) REVERT: AP 358 TRP cc_start: 0.8573 (p90) cc_final: 0.8260 (p90) REVERT: AQ 26 ARG cc_start: 0.6444 (OUTLIER) cc_final: 0.6139 (tmm-80) REVERT: AQ 136 GLU cc_start: 0.8547 (mt-10) cc_final: 0.8321 (mt-10) REVERT: AR 132 TYR cc_start: 0.9049 (m-80) cc_final: 0.8629 (m-10) REVERT: AR 161 TYR cc_start: 0.9212 (m-80) cc_final: 0.8837 (m-80) REVERT: AU 15 LEU cc_start: 0.8994 (OUTLIER) cc_final: 0.8380 (tt) REVERT: AU 50 ARG cc_start: 0.9288 (OUTLIER) cc_final: 0.8845 (ttm170) REVERT: AU 102 TYR cc_start: 0.9408 (m-80) cc_final: 0.8812 (m-80) REVERT: AU 103 GLU cc_start: 0.9178 (mp0) cc_final: 0.8629 (mp0) REVERT: AU 136 LEU cc_start: 0.8631 (OUTLIER) cc_final: 0.8279 (pp) REVERT: AU 194 LEU cc_start: 0.8405 (OUTLIER) cc_final: 0.8107 (tp) REVERT: AV 144 LYS cc_start: 0.8731 (pttt) cc_final: 0.8505 (pttp) REVERT: AV 158 ARG cc_start: 0.7950 (mmt180) cc_final: 0.7727 (mmp80) REVERT: AV 226 MET cc_start: 0.8113 (mmt) cc_final: 0.7522 (mmt) REVERT: AW 75 GLN cc_start: 0.8358 (OUTLIER) cc_final: 0.7163 (mm110) REVERT: AW 76 LEU cc_start: 0.8908 (OUTLIER) cc_final: 0.8607 (pt) REVERT: AW 118 GLU cc_start: 0.8257 (pt0) cc_final: 0.7871 (mt-10) REVERT: AW 146 ASP cc_start: 0.8562 (t0) cc_final: 0.8339 (t0) REVERT: AW 212 ILE cc_start: 0.9118 (mt) cc_final: 0.8843 (tt) REVERT: AW 237 ASP cc_start: 0.8988 (t70) cc_final: 0.8724 (t0) REVERT: AX 62 HIS cc_start: 0.7907 (OUTLIER) cc_final: 0.7452 (m-70) REVERT: AX 76 ASP cc_start: 0.8835 (m-30) cc_final: 0.8580 (m-30) REVERT: AX 114 TRP cc_start: 0.8593 (t60) cc_final: 0.8390 (t60) REVERT: AX 127 SER cc_start: 0.9236 (p) cc_final: 0.8930 (p) REVERT: AX 143 GLU cc_start: 0.7780 (mt-10) cc_final: 0.7464 (pp20) REVERT: AY 23 ASN cc_start: 0.8384 (m-40) cc_final: 0.8046 (t0) REVERT: AY 52 ASP cc_start: 0.8562 (t0) cc_final: 0.8360 (t0) REVERT: AY 96 ARG cc_start: 0.8518 (OUTLIER) cc_final: 0.8183 (tpt-90) REVERT: AY 284 ASP cc_start: 0.8290 (t0) cc_final: 0.7988 (t0) REVERT: Ab 105 ASN cc_start: 0.8335 (OUTLIER) cc_final: 0.8051 (t0) REVERT: Ab 280 MET cc_start: 0.8654 (tpp) cc_final: 0.8076 (ttt) REVERT: Ab 281 MET cc_start: 0.9042 (tpp) cc_final: 0.8778 (ttm) REVERT: Ad 44 TYR cc_start: 0.8702 (t80) cc_final: 0.8426 (t80) REVERT: Ad 62 ASP cc_start: 0.8285 (t0) cc_final: 0.7892 (t0) REVERT: Ad 67 MET cc_start: 0.8044 (tmt) cc_final: 0.7738 (tpt) REVERT: Ad 106 ASP cc_start: 0.7152 (p0) cc_final: 0.6913 (p0) REVERT: Ad 111 GLU cc_start: 0.5709 (OUTLIER) cc_final: 0.5427 (pm20) REVERT: Ad 154 TYR cc_start: 0.8440 (t80) cc_final: 0.8204 (t80) REVERT: Ad 200 ILE cc_start: 0.9353 (pp) cc_final: 0.9079 (pt) REVERT: Ad 207 THR cc_start: 0.9199 (p) cc_final: 0.8775 (p) REVERT: Ae 56 ASN cc_start: 0.8210 (p0) cc_final: 0.7770 (p0) REVERT: Ae 125 GLU cc_start: 0.8945 (pp20) cc_final: 0.8711 (pp20) REVERT: Af 70 LEU cc_start: 0.8918 (mt) cc_final: 0.8714 (mt) REVERT: Af 117 GLU cc_start: 0.8742 (tm-30) cc_final: 0.8224 (tm-30) REVERT: Af 127 MET cc_start: 0.8291 (OUTLIER) cc_final: 0.7892 (tpt) REVERT: Ag 117 LEU cc_start: 0.8676 (OUTLIER) cc_final: 0.8339 (pt) REVERT: Ag 236 ASP cc_start: 0.8460 (m-30) cc_final: 0.8187 (m-30) REVERT: Aj 92 MET cc_start: 0.8476 (mmm) cc_final: 0.8091 (mmt) REVERT: Aj 94 GLN cc_start: 0.8446 (tt0) cc_final: 0.8083 (mt0) REVERT: Aj 179 ARG cc_start: 0.6399 (OUTLIER) cc_final: 0.5577 (ptm160) REVERT: Al 44 ASN cc_start: 0.8839 (m-40) cc_final: 0.8500 (m110) REVERT: Al 45 ILE cc_start: 0.7931 (pp) cc_final: 0.7725 (pt) REVERT: Al 90 LYS cc_start: 0.9060 (ptmm) cc_final: 0.8844 (ptmm) REVERT: Al 153 MET cc_start: 0.8680 (ptp) cc_final: 0.8208 (ptp) REVERT: Al 189 ILE cc_start: 0.9173 (mm) cc_final: 0.8633 (mt) REVERT: Ao 104 LYS cc_start: 0.9352 (mmtt) cc_final: 0.9131 (mmtp) REVERT: Ao 133 ILE cc_start: 0.9122 (mm) cc_final: 0.8760 (mt) REVERT: Ao 242 ASP cc_start: 0.8700 (t0) cc_final: 0.8442 (t0) REVERT: Ao 243 LYS cc_start: 0.8758 (OUTLIER) cc_final: 0.8288 (mmtt) REVERT: Ao 244 PHE cc_start: 0.8205 (OUTLIER) cc_final: 0.7601 (m-80) REVERT: Ap 169 MET cc_start: 0.8626 (tmm) cc_final: 0.7991 (ttt) REVERT: Ap 198 LYS cc_start: 0.8511 (tmtt) cc_final: 0.8115 (tttp) REVERT: Ap 288 ASP cc_start: 0.7158 (p0) cc_final: 0.6862 (p0) REVERT: At 49 TYR cc_start: 0.8755 (p90) cc_final: 0.8499 (p90) REVERT: At 129 TYR cc_start: 0.8398 (m-10) cc_final: 0.8182 (m-80) REVERT: Av 47 ARG cc_start: 0.8375 (OUTLIER) cc_final: 0.7649 (ttt90) REVERT: Av 53 LYS cc_start: 0.8896 (ptpt) cc_final: 0.8480 (mtmm) REVERT: Av 96 ASP cc_start: 0.8772 (m-30) cc_final: 0.8300 (m-30) REVERT: Av 149 ASP cc_start: 0.8511 (m-30) cc_final: 0.8240 (m-30) REVERT: Av 152 PHE cc_start: 0.9246 (t80) cc_final: 0.8989 (t80) REVERT: Av 167 ARG cc_start: 0.8762 (OUTLIER) cc_final: 0.8522 (tpt170) REVERT: Av 172 ASN cc_start: 0.9305 (t0) cc_final: 0.9005 (t0) REVERT: Av 177 LEU cc_start: 0.9344 (tp) cc_final: 0.9141 (mt) REVERT: Av 180 MET cc_start: 0.9050 (tpp) cc_final: 0.8777 (tpt) REVERT: BA 151 ASP cc_start: 0.8120 (OUTLIER) cc_final: 0.7868 (p0) REVERT: BA 156 ASP cc_start: 0.8146 (p0) cc_final: 0.7734 (p0) REVERT: BA 298 ASP cc_start: 0.8606 (m-30) cc_final: 0.8222 (m-30) REVERT: BA 339 ASP cc_start: 0.7803 (p0) cc_final: 0.7568 (p0) REVERT: BA 566 MET cc_start: 0.8455 (OUTLIER) cc_final: 0.8228 (mmp) REVERT: BA 609 SER cc_start: 0.9213 (p) cc_final: 0.8969 (t) REVERT: BA 696 MET cc_start: 0.8441 (mtp) cc_final: 0.8167 (mtp) REVERT: BA 703 ARG cc_start: 0.8547 (ttm170) cc_final: 0.8331 (ttt180) REVERT: BA 820 THR cc_start: 0.8435 (m) cc_final: 0.8212 (p) REVERT: BB 81 SER cc_start: 0.9202 (m) cc_final: 0.8984 (t) REVERT: BB 91 LEU cc_start: 0.9207 (OUTLIER) cc_final: 0.8754 (tt) REVERT: BB 111 ILE cc_start: 0.9161 (OUTLIER) cc_final: 0.8923 (tt) REVERT: BB 135 TYR cc_start: 0.8497 (p90) cc_final: 0.8252 (p90) REVERT: BB 194 TYR cc_start: 0.7819 (t80) cc_final: 0.7445 (t80) REVERT: BB 243 ILE cc_start: 0.8505 (OUTLIER) cc_final: 0.8070 (mt) REVERT: BB 256 ARG cc_start: 0.7786 (pmm150) cc_final: 0.7572 (ptp90) REVERT: BB 259 GLU cc_start: 0.5719 (OUTLIER) cc_final: 0.5012 (pp20) REVERT: BC 207 GLN cc_start: 0.8839 (OUTLIER) cc_final: 0.8610 (pp30) REVERT: BC 233 LEU cc_start: 0.8472 (mt) cc_final: 0.8055 (mp) REVERT: BC 343 MET cc_start: 0.8622 (tpt) cc_final: 0.7884 (tpp) REVERT: BF 130 GLU cc_start: 0.8600 (tt0) cc_final: 0.8363 (tt0) REVERT: BF 192 GLU cc_start: 0.9028 (OUTLIER) cc_final: 0.8423 (mt-10) REVERT: BF 215 GLU cc_start: 0.8297 (mm-30) cc_final: 0.8011 (mm-30) REVERT: BF 403 LEU cc_start: 0.9286 (tp) cc_final: 0.9027 (tt) REVERT: BF 406 LYS cc_start: 0.8743 (tmmt) cc_final: 0.8488 (tptp) REVERT: BF 420 ARG cc_start: 0.8062 (OUTLIER) cc_final: 0.7633 (pmt-80) REVERT: BG 142 VAL cc_start: 0.8460 (t) cc_final: 0.8135 (p) REVERT: BG 148 LEU cc_start: 0.8267 (mt) cc_final: 0.7971 (mm) REVERT: BG 177 ASP cc_start: 0.8608 (OUTLIER) cc_final: 0.7899 (t0) REVERT: BG 188 ASN cc_start: 0.7799 (m-40) cc_final: 0.7190 (m-40) REVERT: BH 174 LEU cc_start: 0.8670 (OUTLIER) cc_final: 0.8321 (mt) REVERT: BH 257 ASP cc_start: 0.7319 (OUTLIER) cc_final: 0.7019 (p0) REVERT: BI 42 VAL cc_start: 0.9071 (t) cc_final: 0.8564 (p) REVERT: BI 60 GLN cc_start: 0.9164 (OUTLIER) cc_final: 0.8905 (tm-30) REVERT: BI 108 GLU cc_start: 0.8270 (pp20) cc_final: 0.7485 (tt0) REVERT: BI 139 ARG cc_start: 0.8730 (OUTLIER) cc_final: 0.8390 (ttt90) REVERT: BI 144 HIS cc_start: 0.9086 (OUTLIER) cc_final: 0.8570 (m-70) REVERT: BI 270 ILE cc_start: 0.9365 (OUTLIER) cc_final: 0.8975 (pp) REVERT: BI 276 ILE cc_start: 0.9166 (OUTLIER) cc_final: 0.8963 (mt) REVERT: BI 319 ARG cc_start: 0.7863 (OUTLIER) cc_final: 0.7542 (tpt-90) REVERT: BJ 243 LYS cc_start: 0.7655 (ptpp) cc_final: 0.7422 (ttpp) REVERT: BJ 250 LEU cc_start: 0.9156 (OUTLIER) cc_final: 0.8869 (tt) REVERT: BJ 277 GLN cc_start: 0.8527 (mt0) cc_final: 0.8020 (mt0) REVERT: BJ 289 GLU cc_start: 0.6440 (mm-30) cc_final: 0.6239 (mm-30) REVERT: BJ 292 ARG cc_start: 0.8800 (OUTLIER) cc_final: 0.8151 (ptt180) REVERT: BK 111 LEU cc_start: 0.8271 (mt) cc_final: 0.8036 (tp) REVERT: BK 194 ARG cc_start: 0.7796 (tmt-80) cc_final: 0.7332 (tpt90) REVERT: BK 203 GLU cc_start: 0.8311 (mp0) cc_final: 0.7908 (pt0) REVERT: BK 224 MET cc_start: 0.7936 (mpm) cc_final: 0.6887 (ppp) REVERT: BK 227 GLN cc_start: 0.7522 (tm-30) cc_final: 0.6755 (tp40) REVERT: BK 328 LEU cc_start: 0.8704 (OUTLIER) cc_final: 0.8500 (mp) REVERT: BK 366 MET cc_start: 0.8742 (mtp) cc_final: 0.8498 (mtp) REVERT: BK 380 TYR cc_start: 0.9080 (t80) cc_final: 0.8847 (t80) REVERT: BL 110 SER cc_start: 0.8904 (t) cc_final: 0.8395 (p) REVERT: BL 160 GLU cc_start: 0.8133 (pt0) cc_final: 0.7930 (tt0) REVERT: BL 172 ILE cc_start: 0.8868 (mp) cc_final: 0.8650 (mp) REVERT: BL 241 ASP cc_start: 0.8299 (p0) cc_final: 0.7957 (p0) REVERT: BL 284 ARG cc_start: 0.6895 (ptt-90) cc_final: 0.6532 (ptt-90) REVERT: BM 181 GLU cc_start: 0.7875 (pp20) cc_final: 0.7114 (tt0) REVERT: BM 209 LYS cc_start: 0.9292 (mttt) cc_final: 0.9088 (mttt) REVERT: BN 11 SER cc_start: 0.8828 (p) cc_final: 0.8520 (t) REVERT: BN 39 LYS cc_start: 0.8541 (pttp) cc_final: 0.8339 (pttm) REVERT: BN 48 THR cc_start: 0.5873 (OUTLIER) cc_final: 0.5456 (t) REVERT: BN 91 ASP cc_start: 0.8687 (t0) cc_final: 0.8476 (t0) REVERT: BN 98 GLU cc_start: 0.8867 (mt-10) cc_final: 0.8619 (mm-30) REVERT: BN 200 TYR cc_start: 0.8793 (p90) cc_final: 0.8459 (p90) REVERT: BN 207 ASN cc_start: 0.8356 (m-40) cc_final: 0.7710 (m-40) REVERT: BO 222 ILE cc_start: 0.8360 (pp) cc_final: 0.8154 (mt) REVERT: BO 223 SER cc_start: 0.8897 (p) cc_final: 0.8641 (p) REVERT: BP 50 GLU cc_start: 0.8408 (tt0) cc_final: 0.8054 (tt0) REVERT: BP 51 MET cc_start: 0.8312 (mtp) cc_final: 0.8110 (mtp) REVERT: BP 57 CYS cc_start: 0.7721 (m) cc_final: 0.7184 (m) REVERT: BP 188 ARG cc_start: 0.7364 (tmm-80) cc_final: 0.6907 (ttp-170) REVERT: BQ 68 GLU cc_start: 0.8872 (tt0) cc_final: 0.8568 (tt0) REVERT: BQ 121 LYS cc_start: 0.8375 (OUTLIER) cc_final: 0.7932 (tttm) REVERT: BQ 221 LYS cc_start: 0.8915 (tmtt) cc_final: 0.8593 (ttmm) REVERT: BR 40 ARG cc_start: 0.8684 (ttt180) cc_final: 0.8476 (ttt180) REVERT: BR 143 ILE cc_start: 0.9485 (OUTLIER) cc_final: 0.9045 (pp) REVERT: BR 160 GLN cc_start: 0.8745 (OUTLIER) cc_final: 0.8488 (tt0) REVERT: BR 182 GLU cc_start: 0.8314 (pt0) cc_final: 0.7766 (tt0) REVERT: BS 29 ASN cc_start: 0.8409 (OUTLIER) cc_final: 0.8166 (m110) REVERT: BS 69 ASN cc_start: 0.9035 (t0) cc_final: 0.8549 (t0) REVERT: BS 85 ASP cc_start: 0.8206 (p0) cc_final: 0.7956 (p0) REVERT: BT 52 GLN cc_start: 0.9056 (tp40) cc_final: 0.8752 (tp-100) REVERT: BT 91 VAL cc_start: 0.9311 (p) cc_final: 0.9043 (p) REVERT: BT 110 ILE cc_start: 0.9455 (mm) cc_final: 0.9197 (mm) REVERT: BT 157 MET cc_start: 0.7951 (mmm) cc_final: 0.7718 (mmt) REVERT: BU 105 SER cc_start: 0.8158 (p) cc_final: 0.7916 (t) REVERT: BU 136 ASP cc_start: 0.8077 (p0) cc_final: 0.7704 (p0) REVERT: BV 65 LEU cc_start: 0.8404 (mt) cc_final: 0.7922 (mt) REVERT: BV 78 TYR cc_start: 0.7043 (t80) cc_final: 0.6838 (t80) REVERT: BV 137 GLN cc_start: 0.8386 (tp40) cc_final: 0.8139 (mm-40) REVERT: BW 38 LYS cc_start: 0.9369 (ptmt) cc_final: 0.9160 (ptmm) REVERT: BW 82 GLU cc_start: 0.8883 (mp0) cc_final: 0.8560 (mp0) REVERT: BW 130 ASP cc_start: 0.8962 (p0) cc_final: 0.8532 (p0) REVERT: BW 162 LYS cc_start: 0.8886 (mptt) cc_final: 0.8681 (mmtm) REVERT: BX 141 ILE cc_start: 0.8346 (mm) cc_final: 0.8040 (mm) REVERT: BX 173 HIS cc_start: 0.7532 (OUTLIER) cc_final: 0.7321 (p-80) REVERT: BY 101 GLN cc_start: 0.8231 (tm-30) cc_final: 0.8007 (tm-30) REVERT: BY 150 GLN cc_start: 0.8722 (pt0) cc_final: 0.8178 (pt0) REVERT: Ba 21 MET cc_start: 0.8690 (mmm) cc_final: 0.7717 (mmp) REVERT: Ba 25 GLN cc_start: 0.8686 (OUTLIER) cc_final: 0.6644 (mp-120) REVERT: Ba 26 LEU cc_start: 0.9292 (mp) cc_final: 0.8992 (mt) REVERT: Ba 111 GLU cc_start: 0.8763 (tm-30) cc_final: 0.8169 (tm-30) REVERT: Bb 54 LYS cc_start: 0.7680 (mttt) cc_final: 0.7134 (mmtt) REVERT: Bb 70 ASN cc_start: 0.7815 (m-40) cc_final: 0.7499 (m-40) REVERT: Bb 100 GLU cc_start: 0.8227 (pp20) cc_final: 0.7794 (tt0) REVERT: Bc 38 ASN cc_start: 0.7057 (m110) cc_final: 0.6441 (m-40) REVERT: Bc 73 ASP cc_start: 0.8822 (t0) cc_final: 0.8442 (t0) REVERT: Bc 82 GLU cc_start: 0.8320 (OUTLIER) cc_final: 0.7856 (pt0) REVERT: Bd 52 ARG cc_start: 0.8932 (OUTLIER) cc_final: 0.8072 (tpp-160) REVERT: Bd 80 TRP cc_start: 0.7662 (p-90) cc_final: 0.7456 (p-90) REVERT: Be 3 SER cc_start: 0.8651 (m) cc_final: 0.8408 (p) REVERT: Be 34 LEU cc_start: 0.8697 (mm) cc_final: 0.8428 (mp) REVERT: Be 42 ARG cc_start: 0.8384 (ptp-110) cc_final: 0.7507 (mpt180) REVERT: Be 49 ARG cc_start: 0.9105 (OUTLIER) cc_final: 0.8706 (mtm110) REVERT: Be 71 SER cc_start: 0.8959 (OUTLIER) cc_final: 0.8495 (p) REVERT: Bf 83 GLU cc_start: 0.7963 (pt0) cc_final: 0.7707 (pt0) REVERT: Bf 87 GLU cc_start: 0.8479 (tt0) cc_final: 0.8275 (tt0) REVERT: Bg 102 LEU cc_start: 0.8644 (mm) cc_final: 0.8195 (mt) REVERT: Bh 6 CYS cc_start: 0.7896 (OUTLIER) cc_final: 0.7636 (p) REVERT: Bh 37 GLN cc_start: 0.7309 (pm20) cc_final: 0.6625 (pm20) outliers start: 512 outliers final: 141 residues processed: 3862 average time/residue: 1.2967 time to fit residues: 8406.7580 Evaluate side-chains 2403 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 208 poor density : 2195 time to evaluate : 10.824 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A0 residue 43 PHE Chi-restraints excluded: chain A0 residue 76 THR Chi-restraints excluded: chain A1 residue 60 VAL Chi-restraints excluded: chain A1 residue 113 VAL Chi-restraints excluded: chain A1 residue 114 LEU Chi-restraints excluded: chain A1 residue 133 ASP Chi-restraints excluded: chain A1 residue 178 GLN Chi-restraints excluded: chain A1 residue 192 GLU Chi-restraints excluded: chain A2 residue 17 VAL Chi-restraints excluded: chain A2 residue 72 GLN Chi-restraints excluded: chain A2 residue 350 VAL Chi-restraints excluded: chain A2 residue 470 ASP Chi-restraints excluded: chain A3 residue 62 VAL Chi-restraints excluded: chain A3 residue 140 ASP Chi-restraints excluded: chain A3 residue 152 VAL Chi-restraints excluded: chain A5 residue 49 LEU Chi-restraints excluded: chain A6 residue 87 ILE Chi-restraints excluded: chain A6 residue 88 LYS Chi-restraints excluded: chain A6 residue 105 ILE Chi-restraints excluded: chain A8 residue 83 ARG Chi-restraints excluded: chain A9 residue 60 GLN Chi-restraints excluded: chain A9 residue 61 MET Chi-restraints excluded: chain A9 residue 82 ASP Chi-restraints excluded: chain A9 residue 110 GLN Chi-restraints excluded: chain AE residue 73 LEU Chi-restraints excluded: chain AE residue 175 THR Chi-restraints excluded: chain AE residue 195 GLU Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AE residue 236 ARG Chi-restraints excluded: chain AF residue 35 ILE Chi-restraints excluded: chain AF residue 72 ILE Chi-restraints excluded: chain AF residue 165 GLU Chi-restraints excluded: chain AF residue 166 THR Chi-restraints excluded: chain AF residue 216 VAL Chi-restraints excluded: chain AI residue 20 ILE Chi-restraints excluded: chain AI residue 100 LEU Chi-restraints excluded: chain AJ residue 14 ARG Chi-restraints excluded: chain AK residue 19 VAL Chi-restraints excluded: chain AK residue 207 GLU Chi-restraints excluded: chain AK residue 209 GLN Chi-restraints excluded: chain AK residue 230 GLN Chi-restraints excluded: chain AK residue 239 ILE Chi-restraints excluded: chain AK residue 326 GLU Chi-restraints excluded: chain AN residue 54 LEU Chi-restraints excluded: chain AN residue 143 VAL Chi-restraints excluded: chain AP residue 34 LEU Chi-restraints excluded: chain AP residue 46 ASN Chi-restraints excluded: chain AP residue 65 VAL Chi-restraints excluded: chain AP residue 373 ARG Chi-restraints excluded: chain AQ residue 26 ARG Chi-restraints excluded: chain AU residue 15 LEU Chi-restraints excluded: chain AU residue 47 THR Chi-restraints excluded: chain AU residue 50 ARG Chi-restraints excluded: chain AU residue 136 LEU Chi-restraints excluded: chain AU residue 189 ASN Chi-restraints excluded: chain AU residue 194 LEU Chi-restraints excluded: chain AV residue 73 LEU Chi-restraints excluded: chain AW residue 33 ARG Chi-restraints excluded: chain AW residue 55 THR Chi-restraints excluded: chain AW residue 75 GLN Chi-restraints excluded: chain AW residue 76 LEU Chi-restraints excluded: chain AW residue 198 VAL Chi-restraints excluded: chain AW residue 273 ILE Chi-restraints excluded: chain AX residue 62 HIS Chi-restraints excluded: chain AY residue 96 ARG Chi-restraints excluded: chain AY residue 225 VAL Chi-restraints excluded: chain AY residue 241 THR Chi-restraints excluded: chain Ab residue 74 ASP Chi-restraints excluded: chain Ab residue 105 ASN Chi-restraints excluded: chain Ab residue 110 GLU Chi-restraints excluded: chain Ab residue 192 VAL Chi-restraints excluded: chain Ab residue 355 VAL Chi-restraints excluded: chain Ab residue 385 ILE Chi-restraints excluded: chain Ad residue 111 GLU Chi-restraints excluded: chain Ad residue 192 GLU Chi-restraints excluded: chain Ae residue 75 ARG Chi-restraints excluded: chain Af residue 65 LEU Chi-restraints excluded: chain Af residue 72 ASP Chi-restraints excluded: chain Af residue 127 MET Chi-restraints excluded: chain Ag residue 117 LEU Chi-restraints excluded: chain Ag residue 134 ARG Chi-restraints excluded: chain Ag residue 224 VAL Chi-restraints excluded: chain Aj residue 179 ARG Chi-restraints excluded: chain Ao residue 243 LYS Chi-restraints excluded: chain Ao residue 244 PHE Chi-restraints excluded: chain Ap residue 56 ASN Chi-restraints excluded: chain Ap residue 155 ILE Chi-restraints excluded: chain Ap residue 278 ASN Chi-restraints excluded: chain Ap residue 285 TYR Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain At residue 144 VAL Chi-restraints excluded: chain Av residue 45 LEU Chi-restraints excluded: chain Av residue 47 ARG Chi-restraints excluded: chain Av residue 167 ARG Chi-restraints excluded: chain Av residue 210 LEU Chi-restraints excluded: chain Av residue 233 THR Chi-restraints excluded: chain BA residue 129 PHE Chi-restraints excluded: chain BA residue 133 THR Chi-restraints excluded: chain BA residue 151 ASP Chi-restraints excluded: chain BA residue 190 THR Chi-restraints excluded: chain BA residue 212 VAL Chi-restraints excluded: chain BA residue 336 THR Chi-restraints excluded: chain BA residue 401 THR Chi-restraints excluded: chain BA residue 566 MET Chi-restraints excluded: chain BA residue 593 THR Chi-restraints excluded: chain BA residue 809 ASP Chi-restraints excluded: chain BB residue 75 MET Chi-restraints excluded: chain BB residue 91 LEU Chi-restraints excluded: chain BB residue 94 THR Chi-restraints excluded: chain BB residue 105 LEU Chi-restraints excluded: chain BB residue 111 ILE Chi-restraints excluded: chain BB residue 132 GLU Chi-restraints excluded: chain BB residue 188 LEU Chi-restraints excluded: chain BB residue 213 LEU Chi-restraints excluded: chain BB residue 230 THR Chi-restraints excluded: chain BB residue 240 HIS Chi-restraints excluded: chain BB residue 243 ILE Chi-restraints excluded: chain BB residue 255 LEU Chi-restraints excluded: chain BB residue 259 GLU Chi-restraints excluded: chain BB residue 390 LEU Chi-restraints excluded: chain BB residue 395 GLU Chi-restraints excluded: chain BC residue 207 GLN Chi-restraints excluded: chain BC residue 362 VAL Chi-restraints excluded: chain BC residue 480 ILE Chi-restraints excluded: chain BC residue 501 CYS Chi-restraints excluded: chain BC residue 522 LEU Chi-restraints excluded: chain BE residue 32 LEU Chi-restraints excluded: chain BE residue 95 LEU Chi-restraints excluded: chain BE residue 354 GLU Chi-restraints excluded: chain BE residue 359 LYS Chi-restraints excluded: chain BE residue 442 THR Chi-restraints excluded: chain BF residue 128 LYS Chi-restraints excluded: chain BF residue 131 LEU Chi-restraints excluded: chain BF residue 192 GLU Chi-restraints excluded: chain BF residue 237 LEU Chi-restraints excluded: chain BF residue 345 LEU Chi-restraints excluded: chain BF residue 420 ARG Chi-restraints excluded: chain BG residue 74 ARG Chi-restraints excluded: chain BG residue 165 GLU Chi-restraints excluded: chain BG residue 177 ASP Chi-restraints excluded: chain BG residue 180 LEU Chi-restraints excluded: chain BG residue 181 VAL Chi-restraints excluded: chain BG residue 183 ARG Chi-restraints excluded: chain BG residue 295 ARG Chi-restraints excluded: chain BH residue 121 VAL Chi-restraints excluded: chain BH residue 146 GLU Chi-restraints excluded: chain BH residue 174 LEU Chi-restraints excluded: chain BH residue 253 GLN Chi-restraints excluded: chain BH residue 254 TRP Chi-restraints excluded: chain BH residue 255 PHE Chi-restraints excluded: chain BH residue 257 ASP Chi-restraints excluded: chain BH residue 258 THR Chi-restraints excluded: chain BI residue 60 GLN Chi-restraints excluded: chain BI residue 63 LEU Chi-restraints excluded: chain BI residue 84 LEU Chi-restraints excluded: chain BI residue 139 ARG Chi-restraints excluded: chain BI residue 140 PHE Chi-restraints excluded: chain BI residue 144 HIS Chi-restraints excluded: chain BI residue 270 ILE Chi-restraints excluded: chain BI residue 276 ILE Chi-restraints excluded: chain BI residue 319 ARG Chi-restraints excluded: chain BJ residue 250 LEU Chi-restraints excluded: chain BJ residue 292 ARG Chi-restraints excluded: chain BK residue 300 TRP Chi-restraints excluded: chain BK residue 302 VAL Chi-restraints excluded: chain BK residue 328 LEU Chi-restraints excluded: chain BK residue 349 VAL Chi-restraints excluded: chain BL residue 123 LEU Chi-restraints excluded: chain BL residue 239 VAL Chi-restraints excluded: chain BL residue 291 LEU Chi-restraints excluded: chain BM residue 141 THR Chi-restraints excluded: chain BM residue 163 LEU Chi-restraints excluded: chain BN residue 48 THR Chi-restraints excluded: chain BO residue 139 LEU Chi-restraints excluded: chain BP residue 39 LEU Chi-restraints excluded: chain BP residue 176 THR Chi-restraints excluded: chain BP residue 205 TYR Chi-restraints excluded: chain BQ residue 101 ASP Chi-restraints excluded: chain BQ residue 115 ASP Chi-restraints excluded: chain BQ residue 116 GLU Chi-restraints excluded: chain BQ residue 119 GLU Chi-restraints excluded: chain BQ residue 121 LYS Chi-restraints excluded: chain BQ residue 202 LEU Chi-restraints excluded: chain BQ residue 215 LEU Chi-restraints excluded: chain BR residue 19 TYR Chi-restraints excluded: chain BR residue 41 LEU Chi-restraints excluded: chain BR residue 143 ILE Chi-restraints excluded: chain BR residue 160 GLN Chi-restraints excluded: chain BS residue 29 ASN Chi-restraints excluded: chain BS residue 99 VAL Chi-restraints excluded: chain BT residue 17 LYS Chi-restraints excluded: chain BU residue 117 ILE Chi-restraints excluded: chain BW residue 175 THR Chi-restraints excluded: chain BX residue 67 VAL Chi-restraints excluded: chain BX residue 68 ASP Chi-restraints excluded: chain BX residue 170 LEU Chi-restraints excluded: chain BX residue 171 THR Chi-restraints excluded: chain BX residue 173 HIS Chi-restraints excluded: chain Ba residue 25 GLN Chi-restraints excluded: chain Ba residue 113 VAL Chi-restraints excluded: chain Bc residue 82 GLU Chi-restraints excluded: chain Bd residue 52 ARG Chi-restraints excluded: chain Bd residue 54 MET Chi-restraints excluded: chain Be residue 49 ARG Chi-restraints excluded: chain Be residue 63 CYS Chi-restraints excluded: chain Be residue 71 SER Chi-restraints excluded: chain Bh residue 6 CYS Chi-restraints excluded: chain Bh residue 53 MET Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1547 random chunks: chunk 1306 optimal weight: 3.9990 chunk 1172 optimal weight: 30.0000 chunk 650 optimal weight: 0.9990 chunk 400 optimal weight: 0.0570 chunk 790 optimal weight: 40.0000 chunk 626 optimal weight: 7.9990 chunk 1212 optimal weight: 5.9990 chunk 469 optimal weight: 0.7980 chunk 737 optimal weight: 8.9990 chunk 902 optimal weight: 2.9990 chunk 1404 optimal weight: 0.0570 overall best weight: 0.9820 ------------------------------------------------------------------------------- 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 ** both conformations clash, **PLEASE CHECK MANUALLY** A2 48 GLN ** A2 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2 59 ASN A2 72 GLN 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 A3 82 ASN ** A4 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A4 56 GLN A6 45 ASN A6 77 GLN A9 102 HIS A9 110 GLN AE 58 HIS AE 168 ASN AE 191 ASN 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 83 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 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 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 131 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 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 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 ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** Ae 48 ASN Ae 100 HIS ** Af 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Af 86 ASN Af 101 HIS Af 104 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 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 BA 301 HIS BA 380 ASN BA 490 ASN BA 502 HIS BA 693 HIS ** BA 699 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 714 ASN 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 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 262 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 BE 350 ASN BF 45 GLN 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 ** 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 60 GLN BI 106 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 BL 99 HIS BL 103 ASN BM 53 ASN ** BM 89 HIS ** 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 BS 83 GLN BT 33 ASN BT 51 HIS BT 152 ASN ** BV 31 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BV 136 GLN BW 65 ASN BW 149 ASN BX 157 HIS BY 80 GLN BY 150 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** 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: 196 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8023 moved from start: 0.2379 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.061 138322 Z= 0.212 Angle : 0.697 11.015 190159 Z= 0.362 Chirality : 0.044 0.286 20850 Planarity : 0.006 0.117 22624 Dihedral : 16.397 179.659 26524 Min Nonbonded Distance : 1.980 Molprobity Statistics. All-atom Clashscore : 12.85 Ramachandran Plot: Outliers : 0.17 % Allowed : 4.01 % Favored : 95.82 % Rotamer: Outliers : 4.19 % Allowed : 13.17 % Favored : 82.64 % 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: -1.68 (0.06), residues: 14660 helix: -0.89 (0.06), residues: 5827 sheet: -0.64 (0.14), residues: 1166 loop : -1.32 (0.06), residues: 7667 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.001 TRPBJ 268 HIS 0.021 0.001 HISBd 77 PHE 0.024 0.002 PHEBG 333 TYR 0.031 0.002 TYRBB 430 ARG 0.018 0.001 ARGBJ 218 *********************** 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 2986 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 513 poor density : 2473 time to evaluate : 12.786 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: A0 43 PHE cc_start: 0.8388 (OUTLIER) cc_final: 0.8054 (m-10) REVERT: A0 44 GLU cc_start: 0.8101 (mt-10) cc_final: 0.7889 (mt-10) REVERT: A0 73 ASP cc_start: 0.8622 (t0) cc_final: 0.8238 (t0) REVERT: A0 82 THR cc_start: 0.8922 (m) cc_final: 0.8670 (p) REVERT: A0 91 GLU cc_start: 0.7843 (mp0) cc_final: 0.7607 (mp0) REVERT: A0 109 LYS cc_start: 0.9232 (ttmt) cc_final: 0.8988 (tttt) REVERT: A0 114 ARG cc_start: 0.8117 (ttm110) cc_final: 0.7879 (mtp-110) REVERT: A0 175 GLU cc_start: 0.7909 (tp30) cc_final: 0.7672 (tp30) REVERT: A1 55 TYR cc_start: 0.8951 (t80) cc_final: 0.8714 (t80) REVERT: A1 97 ARG cc_start: 0.8342 (pmm-80) cc_final: 0.7993 (ptp90) REVERT: A1 207 ASP cc_start: 0.7698 (p0) cc_final: 0.7415 (p0) REVERT: A2 278 GLU cc_start: 0.8203 (tm-30) cc_final: 0.7970 (tm-30) REVERT: A2 470 ASP cc_start: 0.8762 (p0) cc_final: 0.8308 (p0) REVERT: A3 65 ILE cc_start: 0.9148 (mt) cc_final: 0.8705 (pt) REVERT: A3 122 ASP cc_start: 0.8735 (p0) cc_final: 0.8285 (p0) REVERT: A3 136 ILE cc_start: 0.8913 (mt) cc_final: 0.8577 (mt) REVERT: A3 140 ASP cc_start: 0.8806 (OUTLIER) cc_final: 0.8453 (p0) REVERT: A3 160 ILE cc_start: 0.9286 (mp) cc_final: 0.8973 (mm) REVERT: A4 41 TYR cc_start: 0.7894 (m-80) cc_final: 0.7071 (m-80) REVERT: A4 153 TYR cc_start: 0.7198 (m-80) cc_final: 0.6929 (m-80) REVERT: A5 45 LYS cc_start: 0.8681 (mttt) cc_final: 0.8432 (mttm) REVERT: A5 50 LYS cc_start: 0.8428 (tppt) cc_final: 0.7811 (tppt) REVERT: A5 73 GLU cc_start: 0.8322 (mt-10) cc_final: 0.8074 (mt-10) REVERT: A6 65 ARG cc_start: 0.7454 (OUTLIER) cc_final: 0.7191 (ptm160) REVERT: A8 116 GLN cc_start: 0.8292 (mp10) cc_final: 0.7969 (mp10) REVERT: AE 109 GLU cc_start: 0.8492 (OUTLIER) cc_final: 0.8040 (mp0) REVERT: AE 151 TYR cc_start: 0.4595 (m-10) cc_final: 0.4006 (m-80) REVERT: AE 236 ARG cc_start: 0.8732 (OUTLIER) cc_final: 0.7600 (ptt90) REVERT: AF 165 GLU cc_start: 0.8786 (OUTLIER) cc_final: 0.8072 (pt0) REVERT: AF 194 LEU cc_start: 0.9282 (mt) cc_final: 0.8814 (mt) REVERT: AI 67 ASN cc_start: 0.7904 (m-40) cc_final: 0.7676 (m-40) REVERT: AI 96 ASN cc_start: 0.7770 (m110) cc_final: 0.7285 (m110) REVERT: AI 180 LYS cc_start: 0.8222 (mttm) cc_final: 0.8008 (mttm) REVERT: AI 186 GLU cc_start: 0.8219 (pt0) cc_final: 0.7860 (pt0) REVERT: AJ 31 VAL cc_start: 0.9113 (t) cc_final: 0.8782 (p) REVERT: AK 207 GLU cc_start: 0.7843 (OUTLIER) cc_final: 0.7549 (mp0) REVERT: AK 222 MET cc_start: 0.8310 (tpp) cc_final: 0.7968 (tpt) REVERT: AK 239 ILE cc_start: 0.8962 (OUTLIER) cc_final: 0.8670 (tt) REVERT: AK 326 GLU cc_start: 0.7570 (OUTLIER) cc_final: 0.6625 (mt-10) REVERT: AN 77 MET cc_start: 0.8481 (tpt) cc_final: 0.8218 (tpt) REVERT: AN 79 THR cc_start: 0.8794 (m) cc_final: 0.8550 (p) REVERT: AN 88 ILE cc_start: 0.9302 (mm) cc_final: 0.8873 (mm) REVERT: AN 109 TYR cc_start: 0.5670 (OUTLIER) cc_final: 0.5092 (m-80) REVERT: AN 115 ARG cc_start: 0.7029 (mmm-85) cc_final: 0.6358 (mmm-85) REVERT: AN 136 ASP cc_start: 0.9029 (m-30) cc_final: 0.8821 (m-30) REVERT: AP 46 ASN cc_start: 0.8559 (OUTLIER) cc_final: 0.8183 (p0) REVERT: AP 358 TRP cc_start: 0.8615 (p90) cc_final: 0.8341 (p90) REVERT: AQ 30 ARG cc_start: 0.6933 (mpt90) cc_final: 0.6413 (mtm180) REVERT: AQ 82 THR cc_start: 0.9134 (m) cc_final: 0.8756 (p) REVERT: AQ 89 GLU cc_start: 0.6008 (pm20) cc_final: 0.5598 (pm20) REVERT: AQ 123 GLU cc_start: 0.8358 (mt-10) cc_final: 0.7960 (mt-10) REVERT: AR 96 LEU cc_start: 0.9348 (mt) cc_final: 0.9125 (mt) REVERT: AR 160 MET cc_start: 0.8598 (mmm) cc_final: 0.8362 (mmt) REVERT: AU 15 LEU cc_start: 0.8832 (OUTLIER) cc_final: 0.8476 (tp) REVERT: AU 37 LYS cc_start: 0.8466 (mtpt) cc_final: 0.7802 (mmtt) REVERT: AU 46 GLN cc_start: 0.8255 (mt0) cc_final: 0.8026 (mm-40) REVERT: AU 102 TYR cc_start: 0.9402 (m-80) cc_final: 0.9064 (m-80) REVERT: AU 112 GLU cc_start: 0.8753 (OUTLIER) cc_final: 0.8536 (mt-10) REVERT: AU 194 LEU cc_start: 0.8714 (OUTLIER) cc_final: 0.8482 (tp) REVERT: AV 101 ARG cc_start: 0.8469 (ttt180) cc_final: 0.7853 (tpp80) REVERT: AV 141 GLU cc_start: 0.8544 (mt-10) cc_final: 0.8286 (mt-10) REVERT: AV 144 LYS cc_start: 0.8468 (pttt) cc_final: 0.8244 (pttt) REVERT: AW 14 LEU cc_start: 0.8751 (OUTLIER) cc_final: 0.8253 (mp) REVERT: AW 62 ASP cc_start: 0.7118 (t0) cc_final: 0.6833 (t0) REVERT: AW 75 GLN cc_start: 0.8261 (OUTLIER) cc_final: 0.7862 (mm110) REVERT: AW 76 LEU cc_start: 0.9090 (OUTLIER) cc_final: 0.8820 (pt) REVERT: AW 118 GLU cc_start: 0.8002 (pt0) cc_final: 0.7770 (mt-10) REVERT: AW 146 ASP cc_start: 0.8520 (t0) cc_final: 0.8263 (t0) REVERT: AW 209 ASP cc_start: 0.8803 (m-30) cc_final: 0.8582 (m-30) REVERT: AW 236 GLU cc_start: 0.8749 (tt0) cc_final: 0.8515 (tt0) REVERT: AW 276 ASP cc_start: 0.6801 (p0) cc_final: 0.6454 (p0) REVERT: AX 62 HIS cc_start: 0.7868 (OUTLIER) cc_final: 0.7486 (m-70) REVERT: AX 110 ASP cc_start: 0.7786 (t0) cc_final: 0.7576 (t0) REVERT: AX 127 SER cc_start: 0.9131 (p) cc_final: 0.8805 (p) REVERT: AY 201 MET cc_start: 0.6348 (mtp) cc_final: 0.5817 (mtm) REVERT: AY 230 LYS cc_start: 0.8750 (OUTLIER) cc_final: 0.8550 (tttp) REVERT: Ab 280 MET cc_start: 0.8657 (tpp) cc_final: 0.7989 (ttt) REVERT: Ab 420 GLU cc_start: 0.8664 (OUTLIER) cc_final: 0.8159 (mp0) REVERT: Ab 486 MET cc_start: 0.8237 (mmm) cc_final: 0.7719 (mmm) REVERT: Ad 44 TYR cc_start: 0.8588 (t80) cc_final: 0.8369 (t80) REVERT: Ad 62 ASP cc_start: 0.8363 (t0) cc_final: 0.7994 (t0) REVERT: Ad 67 MET cc_start: 0.7871 (OUTLIER) cc_final: 0.7602 (tpt) REVERT: Ad 100 ILE cc_start: 0.8503 (OUTLIER) cc_final: 0.8076 (pp) REVERT: Ad 106 ASP cc_start: 0.7131 (p0) cc_final: 0.6893 (p0) REVERT: Ad 200 ILE cc_start: 0.9339 (pp) cc_final: 0.9122 (pt) REVERT: Ad 289 MET cc_start: 0.7790 (mpp) cc_final: 0.7481 (mtt) REVERT: Ae 121 TYR cc_start: 0.9399 (m-80) cc_final: 0.9115 (m-80) REVERT: Af 127 MET cc_start: 0.8304 (OUTLIER) cc_final: 0.7947 (tpt) REVERT: Af 129 THR cc_start: 0.9563 (OUTLIER) cc_final: 0.9323 (m) REVERT: Af 141 GLU cc_start: 0.7896 (pm20) cc_final: 0.7606 (pm20) REVERT: Ag 55 MET cc_start: 0.7868 (mtp) cc_final: 0.7558 (mmm) REVERT: Ag 66 GLU cc_start: 0.8115 (tt0) cc_final: 0.7910 (pt0) REVERT: Ag 117 LEU cc_start: 0.8599 (OUTLIER) cc_final: 0.8078 (pt) REVERT: Ag 233 ASP cc_start: 0.8813 (p0) cc_final: 0.8502 (p0) REVERT: Aj 94 GLN cc_start: 0.8273 (tt0) cc_final: 0.7953 (mt0) REVERT: Aj 210 ASP cc_start: 0.7341 (OUTLIER) cc_final: 0.6527 (m-30) REVERT: Al 44 ASN cc_start: 0.8718 (m-40) cc_final: 0.8433 (m110) REVERT: Al 45 ILE cc_start: 0.7746 (pp) cc_final: 0.7219 (pt) REVERT: Al 90 LYS cc_start: 0.9068 (ptmm) cc_final: 0.8820 (ptmm) REVERT: Al 153 MET cc_start: 0.8551 (ptp) cc_final: 0.8194 (ptp) REVERT: Al 189 ILE cc_start: 0.9112 (mm) cc_final: 0.8585 (mt) REVERT: Ao 133 ILE cc_start: 0.9275 (mm) cc_final: 0.9059 (mt) REVERT: Ao 242 ASP cc_start: 0.8689 (t0) cc_final: 0.8373 (t0) REVERT: Ao 243 LYS cc_start: 0.8472 (OUTLIER) cc_final: 0.8050 (mmtt) REVERT: Ap 169 MET cc_start: 0.8617 (tmm) cc_final: 0.8049 (ttt) REVERT: Ap 287 TRP cc_start: 0.8199 (m-10) cc_final: 0.7785 (m-90) REVERT: At 41 GLU cc_start: 0.8635 (pt0) cc_final: 0.8254 (pt0) REVERT: At 105 LEU cc_start: 0.9091 (OUTLIER) cc_final: 0.8552 (tp) REVERT: At 129 TYR cc_start: 0.8272 (m-10) cc_final: 0.7993 (m-80) REVERT: At 153 LEU cc_start: 0.7757 (OUTLIER) cc_final: 0.7377 (mm) REVERT: Av 153 PHE cc_start: 0.8911 (t80) cc_final: 0.8567 (t80) REVERT: Av 167 ARG cc_start: 0.8667 (OUTLIER) cc_final: 0.7836 (tpt170) REVERT: Av 172 ASN cc_start: 0.9179 (t0) cc_final: 0.8876 (t0) REVERT: Av 197 ARG cc_start: 0.8091 (mmm-85) cc_final: 0.7803 (tpp80) REVERT: Av 210 LEU cc_start: 0.9072 (OUTLIER) cc_final: 0.8862 (tp) REVERT: BA 156 ASP cc_start: 0.8029 (p0) cc_final: 0.7518 (p0) REVERT: BA 339 ASP cc_start: 0.7915 (p0) cc_final: 0.7593 (p0) REVERT: BA 357 MET cc_start: 0.8588 (mmm) cc_final: 0.8212 (mmm) REVERT: BA 625 LEU cc_start: 0.9178 (OUTLIER) cc_final: 0.8720 (mp) REVERT: BB 132 GLU cc_start: 0.8243 (OUTLIER) cc_final: 0.7550 (mm-30) REVERT: BB 191 GLU cc_start: 0.8803 (tp30) cc_final: 0.8590 (mm-30) REVERT: BB 243 ILE cc_start: 0.8508 (OUTLIER) cc_final: 0.7937 (mt) REVERT: BC 108 GLN cc_start: 0.9179 (OUTLIER) cc_final: 0.8887 (pt0) REVERT: BC 115 GLN cc_start: 0.8716 (OUTLIER) cc_final: 0.8404 (pt0) REVERT: BC 126 GLU cc_start: 0.8566 (OUTLIER) cc_final: 0.8361 (mp0) REVERT: BC 233 LEU cc_start: 0.8335 (mt) cc_final: 0.7709 (pp) REVERT: BC 343 MET cc_start: 0.8779 (tpt) cc_final: 0.8574 (tpp) REVERT: BF 128 LYS cc_start: 0.8923 (OUTLIER) cc_final: 0.8591 (ttmt) REVERT: BF 215 GLU cc_start: 0.8211 (mm-30) cc_final: 0.7879 (mm-30) REVERT: BG 148 LEU cc_start: 0.8828 (mt) cc_final: 0.8587 (mm) REVERT: BG 177 ASP cc_start: 0.8608 (OUTLIER) cc_final: 0.8220 (t0) REVERT: BG 183 ARG cc_start: 0.6736 (OUTLIER) cc_final: 0.6268 (mmm160) REVERT: BG 189 MET cc_start: 0.7657 (mmm) cc_final: 0.6895 (mmp) REVERT: BG 274 ILE cc_start: 0.8302 (mt) cc_final: 0.8050 (mt) REVERT: BG 295 ARG cc_start: 0.8034 (OUTLIER) cc_final: 0.7292 (mpt180) REVERT: BI 108 GLU cc_start: 0.8230 (pp20) cc_final: 0.7571 (tt0) REVERT: BI 270 ILE cc_start: 0.9405 (OUTLIER) cc_final: 0.9020 (pp) REVERT: BI 319 ARG cc_start: 0.7854 (OUTLIER) cc_final: 0.7193 (tpt-90) REVERT: BJ 214 LEU cc_start: 0.7532 (OUTLIER) cc_final: 0.5937 (mt) REVERT: BJ 250 LEU cc_start: 0.9254 (OUTLIER) cc_final: 0.8737 (tt) REVERT: BJ 277 GLN cc_start: 0.8506 (mt0) cc_final: 0.8147 (mt0) REVERT: BJ 300 GLU cc_start: 0.8217 (tm-30) cc_final: 0.7836 (tp30) REVERT: BK 95 HIS cc_start: 0.4477 (m90) cc_final: 0.4094 (m90) REVERT: BK 113 CYS cc_start: 0.8202 (p) cc_final: 0.7779 (p) REVERT: BK 203 GLU cc_start: 0.8330 (mp0) cc_final: 0.7940 (pt0) REVERT: BK 224 MET cc_start: 0.7851 (mpm) cc_final: 0.6848 (ppp) REVERT: BK 225 GLN cc_start: 0.8538 (tp-100) cc_final: 0.7807 (mt0) REVERT: BK 366 MET cc_start: 0.8738 (mtp) cc_final: 0.8514 (mtp) REVERT: BK 369 GLU cc_start: 0.9146 (OUTLIER) cc_final: 0.8896 (tp30) REVERT: BL 241 ASP cc_start: 0.8434 (p0) cc_final: 0.8131 (p0) REVERT: BN 11 SER cc_start: 0.8757 (p) cc_final: 0.8350 (t) REVERT: BN 33 ARG cc_start: 0.7612 (ttp80) cc_final: 0.7323 (mtp-110) REVERT: BN 98 GLU cc_start: 0.8652 (mt-10) cc_final: 0.8435 (mm-30) REVERT: BN 129 TYR cc_start: 0.7395 (t80) cc_final: 0.7009 (t80) REVERT: BN 205 ASP cc_start: 0.8989 (p0) cc_final: 0.8773 (p0) REVERT: BO 107 LEU cc_start: 0.7579 (OUTLIER) cc_final: 0.7268 (mp) REVERT: BQ 139 GLN cc_start: 0.8390 (mt0) cc_final: 0.8178 (mt0) REVERT: BR 29 LEU cc_start: 0.8317 (tp) cc_final: 0.8105 (tp) REVERT: BR 75 ASP cc_start: 0.7942 (t0) cc_final: 0.7584 (t0) REVERT: BR 185 ASP cc_start: 0.8890 (p0) cc_final: 0.8656 (p0) REVERT: BS 96 MET cc_start: 0.8902 (tpp) cc_final: 0.8630 (tpp) REVERT: BT 52 GLN cc_start: 0.9075 (tp40) cc_final: 0.8791 (tp-100) REVERT: BT 91 VAL cc_start: 0.9348 (p) cc_final: 0.9132 (t) REVERT: BT 164 ASP cc_start: 0.7557 (t0) cc_final: 0.6850 (p0) REVERT: BV 65 LEU cc_start: 0.8720 (mt) cc_final: 0.8390 (mt) REVERT: BV 78 TYR cc_start: 0.7187 (t80) cc_final: 0.6971 (t80) REVERT: BV 140 LEU cc_start: 0.9186 (tp) cc_final: 0.8983 (tp) REVERT: BV 160 MET cc_start: 0.7898 (ptp) cc_final: 0.7658 (ptp) REVERT: BW 130 ASP cc_start: 0.8801 (p0) cc_final: 0.8422 (p0) REVERT: BX 64 ASN cc_start: 0.7251 (m-40) cc_final: 0.7004 (m-40) REVERT: BX 173 HIS cc_start: 0.7708 (OUTLIER) cc_final: 0.7404 (p-80) REVERT: BZ 185 ASP cc_start: 0.8553 (OUTLIER) cc_final: 0.8078 (m-30) REVERT: Ba 26 LEU cc_start: 0.9249 (mp) cc_final: 0.8858 (mt) REVERT: Ba 60 VAL cc_start: 0.8604 (t) cc_final: 0.8189 (t) REVERT: Bb 43 SER cc_start: 0.7367 (t) cc_final: 0.6768 (t) REVERT: Bb 47 ARG cc_start: 0.5313 (OUTLIER) cc_final: 0.4941 (ptt90) REVERT: Bb 54 LYS cc_start: 0.7369 (mttt) cc_final: 0.6826 (mmtt) REVERT: Bb 100 GLU cc_start: 0.8093 (pp20) cc_final: 0.7572 (tt0) REVERT: Bc 38 ASN cc_start: 0.7312 (m110) cc_final: 0.6605 (m-40) REVERT: Bc 53 TYR cc_start: 0.8943 (m-80) cc_final: 0.8604 (m-80) REVERT: Bc 61 GLU cc_start: 0.8374 (mm-30) cc_final: 0.8116 (mm-30) REVERT: Bc 73 ASP cc_start: 0.8693 (t0) cc_final: 0.8426 (t0) REVERT: Bc 82 GLU cc_start: 0.8393 (OUTLIER) cc_final: 0.7941 (pt0) REVERT: Be 3 SER cc_start: 0.8745 (m) cc_final: 0.8456 (p) REVERT: Be 34 LEU cc_start: 0.9110 (mm) cc_final: 0.8891 (mp) REVERT: Bf 106 SER cc_start: 0.8761 (m) cc_final: 0.8500 (p) REVERT: Bg 28 MET cc_start: 0.8265 (tpp) cc_final: 0.7253 (ttm) REVERT: Bh 27 LEU cc_start: 0.8836 (OUTLIER) cc_final: 0.8620 (mt) outliers start: 513 outliers final: 239 residues processed: 2800 average time/residue: 1.1902 time to fit residues: 5755.1913 Evaluate side-chains 2369 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 291 poor density : 2078 time to evaluate : 10.791 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A0 residue 30 LYS Chi-restraints excluded: chain A0 residue 38 THR Chi-restraints excluded: chain A0 residue 43 PHE Chi-restraints excluded: chain A0 residue 68 ASN Chi-restraints excluded: chain A0 residue 83 LYS Chi-restraints excluded: chain A0 residue 143 LEU Chi-restraints excluded: chain A1 residue 53 SER Chi-restraints excluded: chain A1 residue 58 SER Chi-restraints excluded: chain A1 residue 133 ASP Chi-restraints excluded: chain A2 residue 17 VAL Chi-restraints excluded: chain A2 residue 44 LEU Chi-restraints excluded: chain A2 residue 343 THR Chi-restraints excluded: chain A2 residue 350 VAL Chi-restraints excluded: chain A2 residue 390 VAL Chi-restraints excluded: chain A3 residue 62 VAL Chi-restraints excluded: chain A3 residue 140 ASP Chi-restraints excluded: chain A3 residue 152 VAL Chi-restraints excluded: chain A4 residue 9 VAL Chi-restraints excluded: chain A4 residue 165 VAL Chi-restraints excluded: chain A5 residue 39 VAL Chi-restraints excluded: chain A5 residue 49 LEU Chi-restraints excluded: chain A6 residue 65 ARG Chi-restraints excluded: chain A6 residue 88 LYS Chi-restraints excluded: chain A8 residue 54 VAL Chi-restraints excluded: chain A8 residue 107 ARG Chi-restraints excluded: chain A8 residue 153 SER Chi-restraints excluded: chain A9 residue 69 LYS Chi-restraints excluded: chain AE residue 73 LEU Chi-restraints excluded: chain AE residue 109 GLU Chi-restraints excluded: chain AE residue 175 THR Chi-restraints excluded: chain AE residue 210 VAL Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AE residue 236 ARG Chi-restraints excluded: chain AE residue 246 ILE Chi-restraints excluded: chain AE residue 327 THR Chi-restraints excluded: chain AE residue 343 ILE Chi-restraints excluded: chain AE residue 364 ILE Chi-restraints excluded: chain AE residue 379 CYS Chi-restraints excluded: chain AE residue 383 SER Chi-restraints excluded: chain AF residue 165 GLU Chi-restraints excluded: chain AF residue 216 VAL Chi-restraints excluded: chain AF residue 309 ASP Chi-restraints excluded: chain AI residue 13 VAL Chi-restraints excluded: chain AI residue 20 ILE Chi-restraints excluded: chain AI residue 44 ASP Chi-restraints excluded: chain AI residue 65 MET Chi-restraints excluded: chain AI residue 73 MET Chi-restraints excluded: chain AI residue 100 LEU Chi-restraints excluded: chain AI residue 200 LYS Chi-restraints excluded: chain AJ residue 12 LEU Chi-restraints excluded: chain AJ residue 18 THR Chi-restraints excluded: chain AJ residue 39 GLU Chi-restraints excluded: chain AJ residue 90 CYS Chi-restraints excluded: chain AK residue 31 VAL Chi-restraints excluded: chain AK residue 49 VAL Chi-restraints excluded: chain AK residue 207 GLU Chi-restraints excluded: chain AK residue 209 GLN Chi-restraints excluded: chain AK residue 239 ILE Chi-restraints excluded: chain AK residue 265 LEU Chi-restraints excluded: chain AK residue 326 GLU Chi-restraints excluded: chain AN residue 15 VAL Chi-restraints excluded: chain AN residue 109 TYR Chi-restraints excluded: chain AN residue 120 ASP Chi-restraints excluded: chain AN residue 143 VAL Chi-restraints excluded: chain AN residue 162 SER Chi-restraints excluded: chain AP residue 34 LEU Chi-restraints excluded: chain AP residue 46 ASN Chi-restraints excluded: chain AP residue 52 THR Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 157 VAL Chi-restraints excluded: chain AP residue 208 GLU Chi-restraints excluded: chain AP residue 257 MET Chi-restraints excluded: chain AP residue 355 LEU Chi-restraints excluded: chain AQ residue 153 VAL Chi-restraints excluded: chain AR residue 94 ARG Chi-restraints excluded: chain AR residue 158 VAL Chi-restraints excluded: chain AR residue 214 SER Chi-restraints excluded: chain AT residue 35 MET Chi-restraints excluded: chain AU residue 15 LEU Chi-restraints excluded: chain AU residue 112 GLU Chi-restraints excluded: chain AU residue 136 LEU Chi-restraints excluded: chain AU residue 189 ASN Chi-restraints excluded: chain AU residue 192 ASN Chi-restraints excluded: chain AU residue 194 LEU Chi-restraints excluded: chain AV residue 117 MET Chi-restraints excluded: chain AV residue 177 GLU Chi-restraints excluded: chain AW residue 14 LEU Chi-restraints excluded: chain AW residue 33 ARG Chi-restraints excluded: chain AW residue 35 THR Chi-restraints excluded: chain AW residue 75 GLN Chi-restraints excluded: chain AW residue 76 LEU Chi-restraints excluded: chain AW residue 84 ARG Chi-restraints excluded: chain AW residue 101 GLU Chi-restraints excluded: chain AW residue 149 ILE Chi-restraints excluded: chain AW residue 273 ILE Chi-restraints excluded: chain AX residue 62 HIS Chi-restraints excluded: chain AX residue 67 THR Chi-restraints excluded: chain AX residue 183 ASP Chi-restraints excluded: chain AX residue 210 ASP Chi-restraints excluded: chain AY residue 58 LEU Chi-restraints excluded: chain AY residue 206 MET Chi-restraints excluded: chain AY residue 225 VAL Chi-restraints excluded: chain AY residue 230 LYS Chi-restraints excluded: chain AY residue 241 THR Chi-restraints excluded: chain Ab residue 192 VAL Chi-restraints excluded: chain Ab residue 203 THR Chi-restraints excluded: chain Ab residue 385 ILE Chi-restraints excluded: chain Ab residue 420 GLU Chi-restraints excluded: chain Ab residue 461 ASP Chi-restraints excluded: chain Ad residue 67 MET Chi-restraints excluded: chain Ad residue 90 SER Chi-restraints excluded: chain Ad residue 100 ILE Chi-restraints excluded: chain Ad residue 173 SER Chi-restraints excluded: chain Ad residue 245 ASP Chi-restraints excluded: chain Ae residue 87 VAL Chi-restraints excluded: chain Ae residue 117 SER Chi-restraints excluded: chain Ae residue 161 LEU Chi-restraints excluded: chain Af residue 65 LEU Chi-restraints excluded: chain Af residue 72 ASP Chi-restraints excluded: chain Af residue 127 MET Chi-restraints excluded: chain Af residue 129 THR Chi-restraints excluded: chain Af residue 136 GLN Chi-restraints excluded: chain Af residue 161 VAL Chi-restraints excluded: chain Ag residue 89 THR Chi-restraints excluded: chain Ag residue 117 LEU Chi-restraints excluded: chain Ag residue 134 ARG Chi-restraints excluded: chain Ag residue 224 VAL Chi-restraints excluded: chain Aj residue 103 ASN Chi-restraints excluded: chain Aj residue 110 ILE Chi-restraints excluded: chain Aj residue 210 ASP Chi-restraints excluded: chain Aj residue 217 CYS Chi-restraints excluded: chain Al residue 93 ASP Chi-restraints excluded: chain Al residue 208 VAL Chi-restraints excluded: chain Ao residue 27 ASP Chi-restraints excluded: chain Ao residue 73 CYS Chi-restraints excluded: chain Ao residue 152 ASP Chi-restraints excluded: chain Ao residue 243 LYS Chi-restraints excluded: chain Ap residue 155 ILE Chi-restraints excluded: chain Ap residue 234 VAL Chi-restraints excluded: chain Ap residue 278 ASN Chi-restraints excluded: chain Ap residue 280 LEU Chi-restraints excluded: chain Ap residue 285 TYR Chi-restraints excluded: chain Ap residue 291 VAL Chi-restraints excluded: chain Ap residue 292 VAL Chi-restraints excluded: chain At residue 44 LEU Chi-restraints excluded: chain At residue 81 SER Chi-restraints excluded: chain At residue 83 ASP Chi-restraints excluded: chain At residue 105 LEU Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain At residue 144 VAL Chi-restraints excluded: chain At residue 153 LEU Chi-restraints excluded: chain Av residue 45 LEU Chi-restraints excluded: chain Av residue 167 ARG Chi-restraints excluded: chain Av residue 181 THR Chi-restraints excluded: chain Av residue 200 GLN Chi-restraints excluded: chain Av residue 210 LEU Chi-restraints excluded: chain Av residue 224 THR Chi-restraints excluded: chain Av residue 225 SER Chi-restraints excluded: chain BA residue 129 PHE Chi-restraints excluded: chain BA residue 131 SER Chi-restraints excluded: chain BA residue 133 THR Chi-restraints excluded: chain BA residue 190 THR Chi-restraints excluded: chain BA residue 212 VAL Chi-restraints excluded: chain BA residue 266 LEU Chi-restraints excluded: chain BA residue 336 THR Chi-restraints excluded: chain BA residue 401 THR Chi-restraints excluded: chain BA residue 625 LEU Chi-restraints excluded: chain BA residue 689 LEU Chi-restraints excluded: chain BA residue 757 THR Chi-restraints excluded: chain BA residue 809 ASP Chi-restraints excluded: chain BB residue 94 THR Chi-restraints excluded: chain BB residue 105 LEU Chi-restraints excluded: chain BB residue 117 LEU Chi-restraints excluded: chain BB residue 132 GLU Chi-restraints excluded: chain BB residue 210 THR Chi-restraints excluded: chain BB residue 213 LEU Chi-restraints excluded: chain BB residue 230 THR Chi-restraints excluded: chain BB residue 243 ILE Chi-restraints excluded: chain BB residue 395 GLU Chi-restraints excluded: chain BC residue 108 GLN Chi-restraints excluded: chain BC residue 115 GLN Chi-restraints excluded: chain BC residue 126 GLU Chi-restraints excluded: chain BC residue 362 VAL Chi-restraints excluded: chain BC residue 364 MET Chi-restraints excluded: chain BC residue 461 ASP Chi-restraints excluded: chain BC residue 493 GLU Chi-restraints excluded: chain BC residue 501 CYS Chi-restraints excluded: chain BC residue 522 LEU Chi-restraints excluded: chain BE residue 20 SER Chi-restraints excluded: chain BE residue 54 LEU Chi-restraints excluded: chain BE residue 91 ILE Chi-restraints excluded: chain BE residue 97 GLU Chi-restraints excluded: chain BE residue 114 GLU Chi-restraints excluded: chain BE residue 146 ILE Chi-restraints excluded: chain BE residue 264 ASP Chi-restraints excluded: chain BE residue 266 LEU Chi-restraints excluded: chain BE residue 359 LYS Chi-restraints excluded: chain BE residue 442 THR Chi-restraints excluded: chain BF residue 128 LYS Chi-restraints excluded: chain BF residue 181 THR Chi-restraints excluded: chain BF residue 216 LEU Chi-restraints excluded: chain BF residue 345 LEU Chi-restraints excluded: chain BF residue 386 VAL Chi-restraints excluded: chain BG residue 77 ILE Chi-restraints excluded: chain BG residue 177 ASP Chi-restraints excluded: chain BG residue 183 ARG Chi-restraints excluded: chain BG residue 243 ASN Chi-restraints excluded: chain BG residue 295 ARG Chi-restraints excluded: chain BH residue 119 VAL Chi-restraints excluded: chain BH residue 146 GLU Chi-restraints excluded: chain BH residue 254 TRP Chi-restraints excluded: chain BH residue 255 PHE Chi-restraints excluded: chain BH residue 257 ASP Chi-restraints excluded: chain BH residue 258 THR Chi-restraints excluded: chain BI residue 63 LEU Chi-restraints excluded: chain BI residue 84 LEU Chi-restraints excluded: chain BI residue 140 PHE Chi-restraints excluded: chain BI residue 164 GLU Chi-restraints excluded: chain BI residue 192 THR Chi-restraints excluded: chain BI residue 234 SER Chi-restraints excluded: chain BI residue 270 ILE Chi-restraints excluded: chain BI residue 319 ARG Chi-restraints excluded: chain BI residue 337 VAL Chi-restraints excluded: chain BJ residue 209 ILE Chi-restraints excluded: chain BJ residue 214 LEU Chi-restraints excluded: chain BJ residue 250 LEU Chi-restraints excluded: chain BJ residue 287 SER Chi-restraints excluded: chain BJ residue 301 ASP Chi-restraints excluded: chain BK residue 300 TRP Chi-restraints excluded: chain BK residue 349 VAL Chi-restraints excluded: chain BK residue 369 GLU Chi-restraints excluded: chain BL residue 50 HIS Chi-restraints excluded: chain BL residue 90 SER Chi-restraints excluded: chain BL residue 123 LEU Chi-restraints excluded: chain BL residue 237 ASN Chi-restraints excluded: chain BL residue 291 LEU Chi-restraints excluded: chain BM residue 216 HIS Chi-restraints excluded: chain BN residue 55 VAL Chi-restraints excluded: chain BN residue 70 HIS Chi-restraints excluded: chain BO residue 79 VAL Chi-restraints excluded: chain BO residue 107 LEU Chi-restraints excluded: chain BO residue 117 LEU Chi-restraints excluded: chain BO residue 139 LEU Chi-restraints excluded: chain BO residue 170 SER Chi-restraints excluded: chain BO residue 215 LEU Chi-restraints excluded: chain BP residue 39 LEU Chi-restraints excluded: chain BP residue 176 THR Chi-restraints excluded: chain BP residue 205 TYR Chi-restraints excluded: chain BQ residue 101 ASP Chi-restraints excluded: chain BQ residue 115 ASP Chi-restraints excluded: chain BQ residue 202 LEU Chi-restraints excluded: chain BR residue 19 TYR Chi-restraints excluded: chain BR residue 38 GLU Chi-restraints excluded: chain BR residue 41 LEU Chi-restraints excluded: chain BR residue 126 LEU Chi-restraints excluded: chain BS residue 37 VAL Chi-restraints excluded: chain BS residue 66 ILE Chi-restraints excluded: chain BS residue 99 VAL Chi-restraints excluded: chain BS residue 108 THR Chi-restraints excluded: chain BT residue 17 LYS Chi-restraints excluded: chain BU residue 141 GLU Chi-restraints excluded: chain BV residue 28 ASP Chi-restraints excluded: chain BV residue 151 VAL Chi-restraints excluded: chain BW residue 7 CYS Chi-restraints excluded: chain BW residue 175 THR Chi-restraints excluded: chain BX residue 67 VAL Chi-restraints excluded: chain BX residue 68 ASP Chi-restraints excluded: chain BX residue 149 VAL Chi-restraints excluded: chain BX residue 170 LEU Chi-restraints excluded: chain BX residue 171 THR Chi-restraints excluded: chain BX residue 173 HIS Chi-restraints excluded: chain BY residue 88 THR Chi-restraints excluded: chain BZ residue 146 LEU Chi-restraints excluded: chain BZ residue 185 ASP Chi-restraints excluded: chain Ba residue 25 GLN Chi-restraints excluded: chain Ba residue 71 TRP Chi-restraints excluded: chain Ba residue 110 VAL Chi-restraints excluded: chain Ba residue 113 VAL Chi-restraints excluded: chain Bb residue 47 ARG Chi-restraints excluded: chain Bb residue 66 GLU Chi-restraints excluded: chain Bb residue 112 LEU Chi-restraints excluded: chain Bc residue 82 GLU Chi-restraints excluded: chain Bd residue 133 SER Chi-restraints excluded: chain Be residue 43 SER Chi-restraints excluded: chain Be residue 77 ASP Chi-restraints excluded: chain Bf residue 96 ASP Chi-restraints excluded: chain Bg residue 63 GLN Chi-restraints excluded: chain Bh residue 27 LEU Chi-restraints excluded: chain Bh residue 45 SER Chi-restraints excluded: chain Bh residue 53 MET Chi-restraints excluded: chain Bh residue 67 THR 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: 1.9990 chunk 1169 optimal weight: 9.9990 chunk 956 optimal weight: 50.0000 chunk 387 optimal weight: 7.9990 chunk 1407 optimal weight: 10.0000 chunk 1520 optimal weight: 10.0000 chunk 1253 optimal weight: 10.0000 chunk 1395 optimal weight: 10.0000 chunk 479 optimal weight: 40.0000 chunk 1129 optimal weight: 1.9990 overall best weight: 6.3992 ------------------------------------------------------------------------------- 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 16 ASN A1 32 ASN ** A2 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2 59 ASN A2 206 HIS A2 356 HIS ** A2 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A4 57 HIS A8 55 GLN A8 71 GLN ** A8 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 354 HIS AF 56 HIS AF 83 HIS AF 147 ASN AF 176 ASN ** AF 265 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AF 377 ASN ** AI 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 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 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 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AN 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AP 24 HIS AP 81 HIS AP 131 ASN AP 346 HIS AP 349 GLN AR 140 ASN ** 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 ** AU 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 16 HIS AW 195 HIS AX 62 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 105 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 ** Ad 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ae 48 ASN Ae 56 ASN ** Ae 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ag 20 ASN ** Aj 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 52 HIS ** Aj 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aj 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Al 66 GLN Ao 54 GLN Ao 70 HIS Ao 113 GLN Ao 139 GLN Ap 55 HIS ** Ap 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 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 585 HIS BA 714 ASN ** BA 762 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BA 798 HIS BB 394 GLN BC 62 GLN BC 71 GLN ** BC 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 131 GLN ** BC 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 179 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 338 HIS BE 76 GLN BE 388 GLN BF 148 HIS BF 164 HIS BF 250 HIS BG 35 GLN BG 293 HIS ** 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 144 HIS BI 245 ASN BJ 208 ASN BJ 266 GLN BK 125 GLN ** BK 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BL 226 HIS ** BL 238 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 95 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BP 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 134 HIS BP 214 ASN BQ 28 ASN ** BR 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BR 114 GLN BT 160 HIS ** BU 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BV 110 ASN BV 136 GLN BW 46 HIS ** BW 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BX 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ba 36 HIS Bb 94 GLN ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 63 ASN ** 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 63 GLN Bg 85 GLN Total number of N/Q/H flips: 101 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8226 moved from start: 0.3480 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.010 0.173 138322 Z= 0.665 Angle : 0.893 12.938 190159 Z= 0.462 Chirality : 0.053 0.325 20850 Planarity : 0.008 0.112 22624 Dihedral : 16.374 177.739 26297 Min Nonbonded Distance : 1.866 Molprobity Statistics. All-atom Clashscore : 15.82 Ramachandran Plot: Outliers : 0.15 % Allowed : 5.46 % Favored : 94.39 % Rotamer: Outliers : 5.94 % Allowed : 15.02 % Favored : 79.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.72 % Cis-general : 0.01 % Twisted Proline : 1.14 % Twisted General : 0.09 % 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: -1.45 (0.06), residues: 14660 helix: -0.45 (0.06), residues: 5901 sheet: -0.69 (0.14), residues: 1163 loop : -1.39 (0.07), residues: 7596 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.003 TRPBJ 268 HIS 0.015 0.003 HISBC 262 PHE 0.044 0.003 PHEAd 174 TYR 0.043 0.003 TYRAl 199 ARG 0.016 0.001 ARGBR 65 *********************** 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 2747 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 728 poor density : 2019 time to evaluate : 10.954 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: A0 43 PHE cc_start: 0.8417 (OUTLIER) cc_final: 0.8111 (m-10) REVERT: A0 91 GLU cc_start: 0.8112 (mp0) cc_final: 0.7816 (mp0) REVERT: A0 97 LYS cc_start: 0.8859 (OUTLIER) cc_final: 0.8540 (ptmt) REVERT: A0 174 ASN cc_start: 0.8828 (p0) cc_final: 0.8564 (p0) REVERT: A1 61 THR cc_start: 0.9112 (m) cc_final: 0.8712 (p) REVERT: A1 97 ARG cc_start: 0.8521 (pmm-80) cc_final: 0.8036 (ptp90) REVERT: A2 278 GLU cc_start: 0.8415 (tm-30) cc_final: 0.8146 (tm-30) REVERT: A2 470 ASP cc_start: 0.9052 (p0) cc_final: 0.8594 (p0) REVERT: A3 65 ILE cc_start: 0.9174 (OUTLIER) cc_final: 0.8886 (pt) REVERT: A3 95 GLN cc_start: 0.9040 (mt0) cc_final: 0.8513 (mt0) REVERT: A3 122 ASP cc_start: 0.8813 (OUTLIER) cc_final: 0.8428 (p0) REVERT: A3 125 GLU cc_start: 0.8755 (OUTLIER) cc_final: 0.8400 (mt-10) REVERT: A3 178 LEU cc_start: 0.9554 (OUTLIER) cc_final: 0.9123 (mp) REVERT: A5 30 LYS cc_start: 0.9009 (mtpp) cc_final: 0.8548 (mttm) REVERT: A5 31 ASN cc_start: 0.8650 (p0) cc_final: 0.7231 (p0) REVERT: A5 34 GLN cc_start: 0.8716 (OUTLIER) cc_final: 0.8030 (mp10) REVERT: A5 37 ARG cc_start: 0.8470 (mtp85) cc_final: 0.8120 (mtp85) REVERT: A5 45 LYS cc_start: 0.8932 (mttt) cc_final: 0.8577 (mttm) REVERT: A5 50 LYS cc_start: 0.8385 (tppt) cc_final: 0.7853 (tppt) REVERT: A5 73 GLU cc_start: 0.8593 (mt-10) cc_final: 0.8346 (mt-10) REVERT: A8 109 TYR cc_start: 0.9157 (m-80) cc_final: 0.8457 (m-80) REVERT: A9 60 GLN cc_start: 0.8472 (pt0) cc_final: 0.8173 (pt0) REVERT: A9 87 ARG cc_start: 0.8893 (ttp80) cc_final: 0.8633 (ttt-90) REVERT: AE 49 MET cc_start: 0.8620 (ttm) cc_final: 0.8370 (ttt) REVERT: AE 338 ARG cc_start: 0.9117 (OUTLIER) cc_final: 0.8014 (ttt90) REVERT: AF 165 GLU cc_start: 0.8976 (OUTLIER) cc_final: 0.8342 (pt0) REVERT: AF 195 TYR cc_start: 0.8919 (m-80) cc_final: 0.8589 (m-80) REVERT: AF 307 LEU cc_start: 0.9455 (mm) cc_final: 0.9249 (mm) REVERT: AF 376 ARG cc_start: 0.8794 (OUTLIER) cc_final: 0.8019 (ptt180) REVERT: AF 457 MET cc_start: 0.8866 (mmm) cc_final: 0.8282 (mmm) REVERT: AI 65 MET cc_start: 0.8161 (OUTLIER) cc_final: 0.7929 (mmt) REVERT: AI 95 ARG cc_start: 0.8417 (ttm-80) cc_final: 0.8005 (mtt90) REVERT: AI 104 GLU cc_start: 0.7321 (mm-30) cc_final: 0.6976 (mm-30) REVERT: AI 142 GLN cc_start: 0.8416 (tm130) cc_final: 0.8138 (tm-30) REVERT: AI 212 ASP cc_start: 0.8228 (p0) cc_final: 0.7555 (p0) REVERT: AJ 50 ASP cc_start: 0.7891 (t0) cc_final: 0.7453 (t0) REVERT: AJ 68 LYS cc_start: 0.7899 (pttp) cc_final: 0.7680 (tptp) REVERT: AK 222 MET cc_start: 0.8265 (tpp) cc_final: 0.7969 (tpt) REVERT: AK 295 ARG cc_start: 0.8182 (OUTLIER) cc_final: 0.7751 (ttm110) REVERT: AN 63 GLN cc_start: 0.8737 (mm-40) cc_final: 0.8497 (mm-40) REVERT: AN 79 THR cc_start: 0.8893 (m) cc_final: 0.8669 (p) REVERT: AN 88 ILE cc_start: 0.9560 (mm) cc_final: 0.9299 (mt) REVERT: AN 109 TYR cc_start: 0.5788 (OUTLIER) cc_final: 0.5183 (m-80) REVERT: AP 34 LEU cc_start: 0.9123 (OUTLIER) cc_final: 0.8868 (pt) REVERT: AP 185 ASP cc_start: 0.8930 (p0) cc_final: 0.8682 (p0) REVERT: AP 186 THR cc_start: 0.9366 (OUTLIER) cc_final: 0.9019 (m) REVERT: AR 96 LEU cc_start: 0.9388 (mt) cc_final: 0.8977 (mt) REVERT: AR 206 GLN cc_start: 0.7999 (pm20) cc_final: 0.7495 (pm20) REVERT: AT 10 ARG cc_start: 0.8431 (mtp-110) cc_final: 0.8230 (mtm-85) REVERT: AU 58 GLU cc_start: 0.8597 (mt-10) cc_final: 0.8300 (mm-30) REVERT: AU 102 TYR cc_start: 0.9494 (m-80) cc_final: 0.9259 (m-80) REVERT: AU 136 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8656 (pp) REVERT: AU 194 LEU cc_start: 0.8845 (OUTLIER) cc_final: 0.8615 (tt) REVERT: AV 144 LYS cc_start: 0.8803 (pttt) cc_final: 0.8597 (pttp) REVERT: AV 197 GLU cc_start: 0.8433 (tp30) cc_final: 0.8071 (tp30) REVERT: AV 226 MET cc_start: 0.8189 (mmt) cc_final: 0.7687 (mmt) REVERT: AW 76 LEU cc_start: 0.9430 (OUTLIER) cc_final: 0.9176 (pt) REVERT: AW 118 GLU cc_start: 0.8210 (pt0) cc_final: 0.7995 (mt-10) REVERT: AW 146 ASP cc_start: 0.8787 (t0) cc_final: 0.8541 (t0) REVERT: AW 236 GLU cc_start: 0.8824 (tt0) cc_final: 0.8577 (tt0) REVERT: AW 239 GLU cc_start: 0.8273 (mp0) cc_final: 0.7591 (mt-10) REVERT: AX 62 HIS cc_start: 0.8326 (OUTLIER) cc_final: 0.7813 (m-70) REVERT: AX 92 SER cc_start: 0.9129 (m) cc_final: 0.8572 (t) REVERT: AX 127 SER cc_start: 0.9262 (p) cc_final: 0.9005 (p) REVERT: AY 23 ASN cc_start: 0.8679 (m-40) cc_final: 0.8171 (t0) REVERT: AY 52 ASP cc_start: 0.8526 (t0) cc_final: 0.8311 (t0) REVERT: AY 87 LYS cc_start: 0.8794 (pttm) cc_final: 0.8592 (pttp) REVERT: Ab 206 CYS cc_start: 0.8644 (OUTLIER) cc_final: 0.8423 (p) REVERT: Ab 280 MET cc_start: 0.8862 (tpp) cc_final: 0.8183 (ttt) REVERT: Ab 420 GLU cc_start: 0.8742 (OUTLIER) cc_final: 0.8076 (mp0) REVERT: Ad 62 ASP cc_start: 0.8425 (t0) cc_final: 0.8157 (t0) REVERT: Ad 67 MET cc_start: 0.8236 (OUTLIER) cc_final: 0.7896 (tpt) REVERT: Ad 200 ILE cc_start: 0.9371 (pp) cc_final: 0.9026 (pt) REVERT: Ad 289 MET cc_start: 0.8020 (mpp) cc_final: 0.7794 (mtt) REVERT: Af 117 GLU cc_start: 0.8697 (tm-30) cc_final: 0.8184 (tm-30) REVERT: Af 127 MET cc_start: 0.8410 (OUTLIER) cc_final: 0.8124 (tpt) REVERT: Af 129 THR cc_start: 0.9594 (OUTLIER) cc_final: 0.9269 (m) REVERT: Af 145 GLU cc_start: 0.8141 (tp30) cc_final: 0.7906 (tp30) REVERT: Ag 117 LEU cc_start: 0.8799 (OUTLIER) cc_final: 0.8372 (pt) REVERT: Ag 233 ASP cc_start: 0.8887 (p0) cc_final: 0.8587 (p0) REVERT: Aj 210 ASP cc_start: 0.7627 (OUTLIER) cc_final: 0.7242 (m-30) REVERT: Aj 217 CYS cc_start: 0.7845 (OUTLIER) cc_final: 0.7153 (m) REVERT: Al 44 ASN cc_start: 0.8754 (m-40) cc_final: 0.8372 (m110) REVERT: Al 45 ILE cc_start: 0.8119 (OUTLIER) cc_final: 0.7898 (pt) REVERT: Al 115 ARG cc_start: 0.7328 (mtt180) cc_final: 0.7127 (mtp85) REVERT: Ao 133 ILE cc_start: 0.9614 (mm) cc_final: 0.9312 (mt) REVERT: Ao 151 ASP cc_start: 0.8485 (t0) cc_final: 0.8153 (t70) REVERT: Ao 242 ASP cc_start: 0.8895 (t0) cc_final: 0.8400 (t0) REVERT: Ao 243 LYS cc_start: 0.8781 (OUTLIER) cc_final: 0.8233 (mmtt) REVERT: Ap 38 LEU cc_start: 0.8084 (OUTLIER) cc_final: 0.7445 (mt) REVERT: Ap 169 MET cc_start: 0.8442 (tmm) cc_final: 0.8104 (ttt) REVERT: Ap 295 LYS cc_start: 0.8460 (mppt) cc_final: 0.8237 (mmmt) REVERT: At 152 GLU cc_start: 0.8265 (pp20) cc_final: 0.7985 (pp20) REVERT: At 153 LEU cc_start: 0.8012 (OUTLIER) cc_final: 0.7433 (mm) REVERT: Av 46 TYR cc_start: 0.8953 (m-80) cc_final: 0.8677 (m-80) REVERT: Av 197 ARG cc_start: 0.8180 (mmm-85) cc_final: 0.7953 (tpp80) REVERT: BA 156 ASP cc_start: 0.7802 (p0) cc_final: 0.7282 (p0) REVERT: BA 330 ASP cc_start: 0.0112 (OUTLIER) cc_final: -0.0141 (p0) REVERT: BA 664 HIS cc_start: 0.9538 (OUTLIER) cc_final: 0.8355 (p-80) REVERT: BA 672 GLU cc_start: 0.8479 (OUTLIER) cc_final: 0.7398 (tm-30) REVERT: BA 783 THR cc_start: 0.7942 (m) cc_final: 0.7738 (m) REVERT: BB 75 MET cc_start: 0.8391 (OUTLIER) cc_final: 0.7877 (mtp) REVERT: BB 163 VAL cc_start: 0.7529 (t) cc_final: 0.7289 (p) REVERT: BB 187 GLU cc_start: 0.8071 (OUTLIER) cc_final: 0.7530 (mt-10) REVERT: BB 354 MET cc_start: 0.8299 (mtp) cc_final: 0.8047 (mtm) REVERT: BB 394 GLN cc_start: 0.8074 (OUTLIER) cc_final: 0.7467 (tm130) REVERT: BC 126 GLU cc_start: 0.9026 (OUTLIER) cc_final: 0.8706 (pm20) REVERT: BC 210 GLN cc_start: 0.8945 (OUTLIER) cc_final: 0.8570 (pm20) REVERT: BC 233 LEU cc_start: 0.8893 (mt) cc_final: 0.7967 (pp) REVERT: BC 283 ILE cc_start: 0.9303 (OUTLIER) cc_final: 0.8861 (mm) REVERT: BC 343 MET cc_start: 0.8758 (OUTLIER) cc_final: 0.8442 (tpp) REVERT: BC 445 MET cc_start: 0.8689 (mmm) cc_final: 0.8455 (mmm) REVERT: BC 465 LEU cc_start: 0.9335 (OUTLIER) cc_final: 0.8856 (mp) REVERT: BC 480 ILE cc_start: 0.9217 (OUTLIER) cc_final: 0.8885 (mm) REVERT: BE 139 GLU cc_start: 0.8610 (mm-30) cc_final: 0.8304 (mm-30) REVERT: BF 192 GLU cc_start: 0.8885 (OUTLIER) cc_final: 0.8677 (mt-10) REVERT: BF 324 MET cc_start: 0.8865 (mtp) cc_final: 0.8498 (mtp) REVERT: BF 398 ARG cc_start: 0.8950 (OUTLIER) cc_final: 0.8596 (pmt-80) REVERT: BF 420 ARG cc_start: 0.8688 (OUTLIER) cc_final: 0.8373 (pmt-80) REVERT: BG 65 MET cc_start: 0.8223 (mpt) cc_final: 0.7867 (mpt) REVERT: BG 134 CYS cc_start: 0.8017 (t) cc_final: 0.7698 (t) REVERT: BG 177 ASP cc_start: 0.8886 (OUTLIER) cc_final: 0.8249 (t70) REVERT: BG 183 ARG cc_start: 0.7326 (OUTLIER) cc_final: 0.6913 (mmm160) REVERT: BG 189 MET cc_start: 0.8170 (mmm) cc_final: 0.7382 (mmp) REVERT: BG 305 HIS cc_start: 0.7191 (OUTLIER) cc_final: 0.6921 (p-80) REVERT: BI 270 ILE cc_start: 0.9539 (OUTLIER) cc_final: 0.9320 (pp) REVERT: BI 319 ARG cc_start: 0.8196 (OUTLIER) cc_final: 0.7604 (tpt-90) REVERT: BJ 250 LEU cc_start: 0.9250 (OUTLIER) cc_final: 0.8919 (tt) REVERT: BJ 266 GLN cc_start: 0.7831 (OUTLIER) cc_final: 0.6337 (mp-120) REVERT: BJ 277 GLN cc_start: 0.8541 (mt0) cc_final: 0.8181 (mt0) REVERT: BJ 288 LYS cc_start: 0.8325 (ptpt) cc_final: 0.8085 (ptpp) REVERT: BK 113 CYS cc_start: 0.8140 (p) cc_final: 0.7780 (p) REVERT: BK 141 ILE cc_start: 0.6905 (OUTLIER) cc_final: 0.6644 (mm) REVERT: BK 203 GLU cc_start: 0.8460 (mp0) cc_final: 0.7995 (pt0) REVERT: BK 224 MET cc_start: 0.8128 (mpm) cc_final: 0.6836 (ppp) REVERT: BK 227 GLN cc_start: 0.7806 (tm-30) cc_final: 0.7341 (tm-30) REVERT: BK 230 GLU cc_start: 0.5741 (OUTLIER) cc_final: 0.4404 (tm-30) REVERT: BK 366 MET cc_start: 0.8807 (mtp) cc_final: 0.8463 (mtp) REVERT: BK 369 GLU cc_start: 0.9195 (tp30) cc_final: 0.8932 (tp30) REVERT: BK 384 ARG cc_start: 0.9234 (OUTLIER) cc_final: 0.8981 (mtt180) REVERT: BL 53 ARG cc_start: 0.8914 (ttt-90) cc_final: 0.8701 (ttt-90) REVERT: BM 168 GLN cc_start: 0.8647 (mt0) cc_final: 0.8214 (mt0) REVERT: BN 11 SER cc_start: 0.8742 (p) cc_final: 0.8308 (t) REVERT: BN 33 ARG cc_start: 0.7571 (ttp80) cc_final: 0.7319 (mtp-110) REVERT: BN 48 THR cc_start: 0.5560 (OUTLIER) cc_final: 0.5235 (t) REVERT: BN 98 GLU cc_start: 0.8806 (mt-10) cc_final: 0.8602 (mm-30) REVERT: BN 205 ASP cc_start: 0.9207 (p0) cc_final: 0.9005 (p0) REVERT: BO 107 LEU cc_start: 0.7847 (OUTLIER) cc_final: 0.7453 (mp) REVERT: BP 50 GLU cc_start: 0.8771 (tt0) cc_final: 0.8459 (tt0) REVERT: BP 87 ASP cc_start: 0.8573 (p0) cc_final: 0.8260 (p0) REVERT: BP 180 ASP cc_start: 0.7864 (OUTLIER) cc_final: 0.7585 (m-30) REVERT: BR 25 THR cc_start: 0.8818 (m) cc_final: 0.8599 (p) REVERT: BR 29 LEU cc_start: 0.8792 (tp) cc_final: 0.8455 (tp) REVERT: BR 75 ASP cc_start: 0.8335 (t0) cc_final: 0.8125 (t0) REVERT: BR 111 PHE cc_start: 0.8896 (OUTLIER) cc_final: 0.7051 (t80) REVERT: BR 143 ILE cc_start: 0.9395 (OUTLIER) cc_final: 0.9084 (tp) REVERT: BS 61 THR cc_start: 0.9158 (m) cc_final: 0.8872 (p) REVERT: BT 91 VAL cc_start: 0.9425 (p) cc_final: 0.9201 (t) REVERT: BV 78 TYR cc_start: 0.7917 (t80) cc_final: 0.7639 (t80) REVERT: BV 167 GLN cc_start: 0.8745 (OUTLIER) cc_final: 0.7646 (mp10) REVERT: BW 38 LYS cc_start: 0.9425 (ptmt) cc_final: 0.9201 (pttp) REVERT: BW 130 ASP cc_start: 0.8845 (p0) cc_final: 0.8480 (p0) REVERT: BX 96 TRP cc_start: 0.8422 (t60) cc_final: 0.8221 (t60) REVERT: BX 112 PHE cc_start: 0.8620 (OUTLIER) cc_final: 0.8322 (m-10) REVERT: BX 173 HIS cc_start: 0.7838 (OUTLIER) cc_final: 0.7422 (p-80) REVERT: Ba 138 GLU cc_start: 0.8837 (tt0) cc_final: 0.8562 (tt0) REVERT: Bb 47 ARG cc_start: 0.5735 (OUTLIER) cc_final: 0.5369 (ptt90) REVERT: Bc 73 ASP cc_start: 0.8596 (t0) cc_final: 0.8393 (t0) REVERT: Bd 36 MET cc_start: 0.8256 (mmm) cc_final: 0.8049 (tpt) REVERT: Be 3 SER cc_start: 0.9023 (m) cc_final: 0.8786 (p) REVERT: Bf 111 SER cc_start: 0.9189 (t) cc_final: 0.8913 (m) REVERT: Bg 28 MET cc_start: 0.8378 (tpp) cc_final: 0.7649 (ttm) REVERT: Bg 102 LEU cc_start: 0.8706 (OUTLIER) cc_final: 0.8222 (mt) REVERT: Bh 27 LEU cc_start: 0.9145 (OUTLIER) cc_final: 0.8908 (mt) REVERT: Bh 37 GLN cc_start: 0.8228 (pm20) cc_final: 0.7957 (pt0) outliers start: 728 outliers final: 438 residues processed: 2516 average time/residue: 1.2553 time to fit residues: 5526.1207 Evaluate side-chains 2369 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 505 poor density : 1864 time to evaluate : 11.055 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A0 residue 38 THR Chi-restraints excluded: chain A0 residue 43 PHE Chi-restraints excluded: chain A0 residue 68 ASN Chi-restraints excluded: chain A0 residue 76 THR Chi-restraints excluded: chain A0 residue 92 SER Chi-restraints excluded: chain A0 residue 97 LYS Chi-restraints excluded: chain A0 residue 134 SER Chi-restraints excluded: chain A0 residue 143 LEU Chi-restraints excluded: chain A0 residue 147 ASP Chi-restraints excluded: chain A0 residue 157 LYS Chi-restraints excluded: chain A0 residue 159 THR Chi-restraints excluded: chain A1 residue 42 TRP Chi-restraints excluded: chain A1 residue 50 ASN Chi-restraints excluded: chain A1 residue 53 SER Chi-restraints excluded: chain A1 residue 58 SER Chi-restraints excluded: chain A1 residue 60 VAL Chi-restraints excluded: chain A1 residue 62 GLN Chi-restraints excluded: chain A1 residue 71 GLN Chi-restraints excluded: chain A1 residue 78 LEU Chi-restraints excluded: chain A1 residue 95 VAL Chi-restraints excluded: chain A1 residue 111 SER Chi-restraints excluded: chain A1 residue 114 LEU Chi-restraints excluded: chain A1 residue 120 VAL Chi-restraints excluded: chain A1 residue 133 ASP Chi-restraints excluded: chain A1 residue 151 THR Chi-restraints excluded: chain A1 residue 160 ILE Chi-restraints excluded: chain A2 residue 17 VAL Chi-restraints excluded: chain A2 residue 36 VAL Chi-restraints excluded: chain A2 residue 44 LEU Chi-restraints excluded: chain A2 residue 69 LEU Chi-restraints excluded: chain A2 residue 170 ILE Chi-restraints excluded: chain A2 residue 298 LEU Chi-restraints excluded: chain A2 residue 343 THR Chi-restraints excluded: chain A2 residue 345 ILE Chi-restraints excluded: chain A2 residue 350 VAL Chi-restraints excluded: chain A2 residue 390 VAL Chi-restraints excluded: chain A3 residue 62 VAL Chi-restraints excluded: chain A3 residue 65 ILE Chi-restraints excluded: chain A3 residue 122 ASP Chi-restraints excluded: chain A3 residue 125 GLU Chi-restraints excluded: chain A3 residue 152 VAL Chi-restraints excluded: chain A3 residue 178 LEU Chi-restraints excluded: chain A3 residue 193 SER Chi-restraints excluded: chain A4 residue 9 VAL Chi-restraints excluded: chain A4 residue 39 ILE Chi-restraints excluded: chain A4 residue 83 THR Chi-restraints excluded: chain A4 residue 105 LEU Chi-restraints excluded: chain A4 residue 118 LEU Chi-restraints excluded: chain A4 residue 119 GLU Chi-restraints excluded: chain A4 residue 142 VAL Chi-restraints excluded: chain A4 residue 165 VAL Chi-restraints excluded: chain A5 residue 34 GLN Chi-restraints excluded: chain A5 residue 39 VAL Chi-restraints excluded: chain A5 residue 49 LEU Chi-restraints excluded: chain A6 residue 57 THR Chi-restraints excluded: chain A6 residue 58 GLU Chi-restraints excluded: chain A6 residue 67 VAL Chi-restraints excluded: chain A6 residue 70 VAL Chi-restraints excluded: chain A6 residue 87 ILE Chi-restraints excluded: chain A6 residue 88 LYS Chi-restraints excluded: chain A8 residue 44 CYS Chi-restraints excluded: chain A8 residue 47 ILE Chi-restraints excluded: chain A8 residue 48 THR Chi-restraints excluded: chain A8 residue 50 LYS Chi-restraints excluded: chain A8 residue 54 VAL Chi-restraints excluded: chain A8 residue 97 VAL Chi-restraints excluded: chain A8 residue 103 VAL Chi-restraints excluded: chain A8 residue 129 ASP Chi-restraints excluded: chain A8 residue 152 SER Chi-restraints excluded: chain A8 residue 153 SER Chi-restraints excluded: chain A8 residue 154 ILE Chi-restraints excluded: chain A8 residue 155 GLU Chi-restraints excluded: chain A9 residue 69 LYS Chi-restraints excluded: chain A9 residue 82 ASP Chi-restraints excluded: chain AE residue 73 LEU Chi-restraints excluded: chain AE residue 117 ASP Chi-restraints excluded: chain AE residue 159 ASP Chi-restraints excluded: chain AE residue 175 THR Chi-restraints excluded: chain AE residue 192 VAL Chi-restraints excluded: chain AE residue 210 VAL Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AE residue 236 ARG Chi-restraints excluded: chain AE residue 246 ILE Chi-restraints excluded: chain AE residue 338 ARG Chi-restraints excluded: chain AE residue 341 ASP Chi-restraints excluded: chain AE residue 343 ILE Chi-restraints excluded: chain AE residue 364 ILE Chi-restraints excluded: chain AE residue 379 CYS Chi-restraints excluded: chain AE residue 383 SER Chi-restraints excluded: chain AF residue 141 VAL Chi-restraints excluded: chain AF residue 165 GLU Chi-restraints excluded: chain AF residue 182 MET Chi-restraints excluded: chain AF residue 216 VAL Chi-restraints excluded: chain AF residue 259 MET Chi-restraints excluded: chain AF residue 339 ASN Chi-restraints excluded: chain AF residue 376 ARG Chi-restraints excluded: chain AF residue 416 TYR Chi-restraints excluded: chain AI residue 20 ILE Chi-restraints excluded: chain AI residue 22 VAL Chi-restraints excluded: chain AI residue 44 ASP Chi-restraints excluded: chain AI residue 49 THR Chi-restraints excluded: chain AI residue 65 MET Chi-restraints excluded: chain AI residue 100 LEU Chi-restraints excluded: chain AI residue 116 ILE Chi-restraints excluded: chain AI residue 176 GLU Chi-restraints excluded: chain AI residue 200 LYS Chi-restraints excluded: chain AI residue 203 ILE Chi-restraints excluded: chain AJ residue 12 LEU Chi-restraints excluded: chain AJ residue 18 THR Chi-restraints excluded: chain AJ residue 39 GLU Chi-restraints excluded: chain AJ residue 61 VAL Chi-restraints excluded: chain AJ residue 90 CYS Chi-restraints excluded: chain AJ residue 97 ILE Chi-restraints excluded: chain AJ residue 104 VAL Chi-restraints excluded: chain AK residue 31 VAL Chi-restraints excluded: chain AK residue 49 VAL Chi-restraints excluded: chain AK residue 88 ASP Chi-restraints excluded: chain AK residue 115 THR Chi-restraints excluded: chain AK residue 207 GLU Chi-restraints excluded: chain AK residue 295 ARG Chi-restraints excluded: chain AK residue 300 ASP Chi-restraints excluded: chain AK residue 326 GLU Chi-restraints excluded: chain AN residue 104 THR Chi-restraints excluded: chain AN residue 109 TYR Chi-restraints excluded: chain AN residue 143 VAL Chi-restraints excluded: chain AN residue 150 ILE Chi-restraints excluded: chain AN residue 162 SER Chi-restraints excluded: chain AP residue 31 ILE Chi-restraints excluded: chain AP residue 34 LEU Chi-restraints excluded: chain AP residue 45 ARG Chi-restraints excluded: chain AP residue 46 ASN Chi-restraints excluded: chain AP residue 50 ASP Chi-restraints excluded: chain AP residue 52 THR Chi-restraints excluded: chain AP residue 65 VAL Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 100 THR Chi-restraints excluded: chain AP residue 157 VAL Chi-restraints excluded: chain AP residue 186 THR Chi-restraints excluded: chain AP residue 208 GLU Chi-restraints excluded: chain AP residue 232 ILE Chi-restraints excluded: chain AP residue 255 VAL Chi-restraints excluded: chain AP residue 347 LEU Chi-restraints excluded: chain AQ residue 55 PHE Chi-restraints excluded: chain AQ residue 59 THR Chi-restraints excluded: chain AQ residue 82 THR Chi-restraints excluded: chain AQ residue 153 VAL Chi-restraints excluded: chain AR residue 94 ARG Chi-restraints excluded: chain AR residue 109 THR Chi-restraints excluded: chain AR residue 140 ASN Chi-restraints excluded: chain AR residue 147 THR Chi-restraints excluded: chain AR residue 158 VAL Chi-restraints excluded: chain AR residue 266 THR Chi-restraints excluded: chain AT residue 35 MET Chi-restraints excluded: chain AU residue 15 LEU Chi-restraints excluded: chain AU residue 45 THR Chi-restraints excluded: chain AU residue 136 LEU Chi-restraints excluded: chain AU residue 185 SER Chi-restraints excluded: chain AU residue 189 ASN Chi-restraints excluded: chain AU residue 192 ASN Chi-restraints excluded: chain AU residue 194 LEU Chi-restraints excluded: chain AU residue 200 GLU Chi-restraints excluded: chain AV residue 91 VAL Chi-restraints excluded: chain AV residue 173 ILE Chi-restraints excluded: chain AV residue 194 GLU Chi-restraints excluded: chain AV residue 224 GLU Chi-restraints excluded: chain AV residue 228 ASN Chi-restraints excluded: chain AV residue 231 THR Chi-restraints excluded: chain AV residue 234 ASP Chi-restraints excluded: chain AW residue 33 ARG Chi-restraints excluded: chain AW residue 35 THR Chi-restraints excluded: chain AW residue 75 GLN Chi-restraints excluded: chain AW residue 76 LEU Chi-restraints excluded: chain AW residue 84 ARG Chi-restraints excluded: chain AW residue 101 GLU Chi-restraints excluded: chain AW residue 133 LEU Chi-restraints excluded: chain AW residue 135 MET Chi-restraints excluded: chain AW residue 138 VAL Chi-restraints excluded: chain AW residue 149 ILE Chi-restraints excluded: chain AW residue 254 MET Chi-restraints excluded: chain AW residue 273 ILE Chi-restraints excluded: chain AW residue 274 THR Chi-restraints excluded: chain AX residue 62 HIS Chi-restraints excluded: chain AX residue 67 THR Chi-restraints excluded: chain AX residue 98 ILE Chi-restraints excluded: chain AX residue 171 GLU Chi-restraints excluded: chain AX residue 210 ASP Chi-restraints excluded: chain AY residue 206 MET Chi-restraints excluded: chain AY residue 225 VAL Chi-restraints excluded: chain AY residue 241 THR Chi-restraints excluded: chain AY residue 256 LEU Chi-restraints excluded: chain AY residue 297 CYS Chi-restraints excluded: chain Ab residue 56 ARG Chi-restraints excluded: chain Ab residue 74 ASP Chi-restraints excluded: chain Ab residue 192 VAL Chi-restraints excluded: chain Ab residue 206 CYS Chi-restraints excluded: chain Ab residue 253 ILE Chi-restraints excluded: chain Ab residue 341 THR Chi-restraints excluded: chain Ab residue 355 VAL Chi-restraints excluded: chain Ab residue 385 ILE Chi-restraints excluded: chain Ab residue 420 GLU Chi-restraints excluded: chain Ab residue 425 ARG Chi-restraints excluded: chain Ab residue 461 ASP Chi-restraints excluded: chain Ab residue 479 THR Chi-restraints excluded: chain Ab residue 488 SER Chi-restraints excluded: chain Ad residue 67 MET Chi-restraints excluded: chain Ad residue 90 SER Chi-restraints excluded: chain Ad residue 100 ILE Chi-restraints excluded: chain Ad residue 117 SER Chi-restraints excluded: chain Ad residue 130 THR Chi-restraints excluded: chain Ad residue 151 GLN Chi-restraints excluded: chain Ad residue 157 VAL Chi-restraints excluded: chain Ad residue 173 SER Chi-restraints excluded: chain Ad residue 245 ASP Chi-restraints excluded: chain Ae residue 56 ASN Chi-restraints excluded: chain Ae residue 74 SER Chi-restraints excluded: chain Ae residue 87 VAL Chi-restraints excluded: chain Ae residue 117 SER Chi-restraints excluded: chain Ae residue 127 CYS Chi-restraints excluded: chain Ae residue 130 TYR Chi-restraints excluded: chain Ae residue 140 ILE Chi-restraints excluded: chain Ae residue 161 LEU Chi-restraints excluded: chain Af residue 65 LEU Chi-restraints excluded: chain Af residue 72 ASP Chi-restraints excluded: chain Af residue 78 THR Chi-restraints excluded: chain Af residue 127 MET Chi-restraints excluded: chain Af residue 129 THR Chi-restraints excluded: chain Af residue 161 VAL Chi-restraints excluded: chain Ag residue 117 LEU Chi-restraints excluded: chain Ag residue 127 THR Chi-restraints excluded: chain Ag residue 134 ARG Chi-restraints excluded: chain Ag residue 209 LEU Chi-restraints excluded: chain Aj residue 80 SER Chi-restraints excluded: chain Aj residue 103 ASN Chi-restraints excluded: chain Aj residue 126 VAL Chi-restraints excluded: chain Aj residue 177 ILE Chi-restraints excluded: chain Aj residue 210 ASP Chi-restraints excluded: chain Aj residue 217 CYS Chi-restraints excluded: chain Aj residue 265 THR Chi-restraints excluded: chain Al residue 45 ILE Chi-restraints excluded: chain Al residue 93 ASP Chi-restraints excluded: chain Al residue 113 VAL Chi-restraints excluded: chain Al residue 119 VAL Chi-restraints excluded: chain Al residue 208 VAL Chi-restraints excluded: chain Ao residue 27 ASP Chi-restraints excluded: chain Ao residue 42 THR Chi-restraints excluded: chain Ao residue 49 GLU Chi-restraints excluded: chain Ao residue 90 ASP Chi-restraints excluded: chain Ao residue 136 THR Chi-restraints excluded: chain Ao residue 141 ASN Chi-restraints excluded: chain Ao residue 152 ASP Chi-restraints excluded: chain Ao residue 243 LYS Chi-restraints excluded: chain Ap residue 38 LEU Chi-restraints excluded: chain Ap residue 39 LYS Chi-restraints excluded: chain Ap residue 154 HIS Chi-restraints excluded: chain Ap residue 155 ILE Chi-restraints excluded: chain Ap residue 278 ASN Chi-restraints excluded: chain Ap residue 280 LEU Chi-restraints excluded: chain Ap residue 284 ASP Chi-restraints excluded: chain Ap residue 285 TYR Chi-restraints excluded: chain Ap residue 291 VAL Chi-restraints excluded: chain Ap residue 292 VAL Chi-restraints excluded: chain At residue 20 HIS Chi-restraints excluded: chain At residue 83 ASP Chi-restraints excluded: chain At residue 105 LEU Chi-restraints excluded: chain At residue 114 MET Chi-restraints excluded: chain At residue 131 SER Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain At residue 144 VAL Chi-restraints excluded: chain At residue 153 LEU Chi-restraints excluded: chain Av residue 37 MET Chi-restraints excluded: chain Av residue 45 LEU Chi-restraints excluded: chain Av residue 71 VAL Chi-restraints excluded: chain Av residue 167 ARG Chi-restraints excluded: chain Av residue 210 LEU Chi-restraints excluded: chain Av residue 216 SER Chi-restraints excluded: chain Av residue 224 THR Chi-restraints excluded: chain Av residue 225 SER Chi-restraints excluded: chain Av residue 228 ASP Chi-restraints excluded: chain BA residue 129 PHE Chi-restraints excluded: chain BA residue 131 SER Chi-restraints excluded: chain BA residue 133 THR Chi-restraints excluded: chain BA residue 151 ASP Chi-restraints excluded: chain BA residue 190 THR Chi-restraints excluded: chain BA residue 212 VAL Chi-restraints excluded: chain BA residue 266 LEU Chi-restraints excluded: chain BA residue 330 ASP Chi-restraints excluded: chain BA residue 336 THR Chi-restraints excluded: chain BA residue 340 LEU Chi-restraints excluded: chain BA residue 342 THR Chi-restraints excluded: chain BA residue 349 LEU Chi-restraints excluded: chain BA residue 401 THR Chi-restraints excluded: chain BA residue 412 LEU Chi-restraints excluded: chain BA residue 600 VAL Chi-restraints excluded: chain BA residue 631 LYS Chi-restraints excluded: chain BA residue 664 HIS Chi-restraints excluded: chain BA residue 672 GLU Chi-restraints excluded: chain BA residue 689 LEU Chi-restraints excluded: chain BA residue 740 LEU Chi-restraints excluded: chain BA residue 756 CYS Chi-restraints excluded: chain BA residue 757 THR Chi-restraints excluded: chain BA residue 820 THR Chi-restraints excluded: chain BB residue 75 MET Chi-restraints excluded: chain BB residue 94 THR Chi-restraints excluded: chain BB residue 105 LEU Chi-restraints excluded: chain BB residue 124 GLU Chi-restraints excluded: chain BB residue 128 HIS Chi-restraints excluded: chain BB residue 132 GLU Chi-restraints excluded: chain BB residue 135 TYR Chi-restraints excluded: chain BB residue 169 SER Chi-restraints excluded: chain BB residue 187 GLU Chi-restraints excluded: chain BB residue 210 THR Chi-restraints excluded: chain BB residue 213 LEU Chi-restraints excluded: chain BB residue 216 PHE Chi-restraints excluded: chain BB residue 230 THR Chi-restraints excluded: chain BB residue 252 ASP Chi-restraints excluded: chain BB residue 394 GLN Chi-restraints excluded: chain BB residue 395 GLU Chi-restraints excluded: chain BB residue 401 THR Chi-restraints excluded: chain BB residue 403 THR Chi-restraints excluded: chain BC residue 126 GLU Chi-restraints excluded: chain BC residue 210 GLN Chi-restraints excluded: chain BC residue 243 VAL Chi-restraints excluded: chain BC residue 283 ILE Chi-restraints excluded: chain BC residue 343 MET Chi-restraints excluded: chain BC residue 356 LEU Chi-restraints excluded: chain BC residue 362 VAL Chi-restraints excluded: chain BC residue 392 VAL Chi-restraints excluded: chain BC residue 461 ASP Chi-restraints excluded: chain BC residue 465 LEU Chi-restraints excluded: chain BC residue 480 ILE Chi-restraints excluded: chain BC residue 493 GLU Chi-restraints excluded: chain BC residue 501 CYS Chi-restraints excluded: chain BC residue 522 LEU Chi-restraints excluded: chain BE residue 31 THR Chi-restraints excluded: chain BE residue 54 LEU Chi-restraints excluded: chain BE residue 91 ILE Chi-restraints excluded: chain BE residue 97 GLU Chi-restraints excluded: chain BE residue 114 GLU Chi-restraints excluded: chain BE residue 154 VAL Chi-restraints excluded: chain BE residue 250 ILE Chi-restraints excluded: chain BE residue 264 ASP Chi-restraints excluded: chain BE residue 266 LEU Chi-restraints excluded: chain BE residue 359 LYS Chi-restraints excluded: chain BE residue 395 SER Chi-restraints excluded: chain BE residue 442 THR Chi-restraints excluded: chain BF residue 181 THR Chi-restraints excluded: chain BF residue 192 GLU Chi-restraints excluded: chain BF residue 216 LEU Chi-restraints excluded: chain BF residue 316 MET Chi-restraints excluded: chain BF residue 345 LEU Chi-restraints excluded: chain BF residue 354 LEU Chi-restraints excluded: chain BF residue 386 VAL Chi-restraints excluded: chain BF residue 398 ARG Chi-restraints excluded: chain BF residue 420 ARG Chi-restraints excluded: chain BG residue 55 SER Chi-restraints excluded: chain BG residue 77 ILE Chi-restraints excluded: chain BG residue 177 ASP Chi-restraints excluded: chain BG residue 183 ARG Chi-restraints excluded: chain BG residue 259 VAL Chi-restraints excluded: chain BG residue 295 ARG Chi-restraints excluded: chain BG residue 301 CYS Chi-restraints excluded: chain BG residue 302 CYS Chi-restraints excluded: chain BG residue 305 HIS Chi-restraints excluded: chain BH residue 71 LYS Chi-restraints excluded: chain BH residue 102 ASN Chi-restraints excluded: chain BH residue 119 VAL Chi-restraints excluded: chain BH residue 146 GLU Chi-restraints excluded: chain BH residue 156 LEU Chi-restraints excluded: chain BH residue 173 LEU Chi-restraints excluded: chain BH residue 177 SER Chi-restraints excluded: chain BH residue 227 SER Chi-restraints excluded: chain BH residue 254 TRP Chi-restraints excluded: chain BH residue 255 PHE Chi-restraints excluded: chain BH residue 257 ASP Chi-restraints excluded: chain BH residue 258 THR Chi-restraints excluded: chain BI residue 84 LEU Chi-restraints excluded: chain BI residue 140 PHE Chi-restraints excluded: chain BI residue 164 GLU Chi-restraints excluded: chain BI residue 192 THR Chi-restraints excluded: chain BI residue 197 ASP Chi-restraints excluded: chain BI residue 219 ASP Chi-restraints excluded: chain BI residue 234 SER Chi-restraints excluded: chain BI residue 259 LEU Chi-restraints excluded: chain BI residue 270 ILE Chi-restraints excluded: chain BI residue 319 ARG Chi-restraints excluded: chain BJ residue 178 ILE Chi-restraints excluded: chain BJ residue 214 LEU Chi-restraints excluded: chain BJ residue 218 ARG Chi-restraints excluded: chain BJ residue 250 LEU Chi-restraints excluded: chain BJ residue 258 HIS Chi-restraints excluded: chain BJ residue 266 GLN Chi-restraints excluded: chain BJ residue 271 MET Chi-restraints excluded: chain BJ residue 287 SER Chi-restraints excluded: chain BJ residue 301 ASP Chi-restraints excluded: chain BK residue 134 SER Chi-restraints excluded: chain BK residue 141 ILE Chi-restraints excluded: chain BK residue 230 GLU Chi-restraints excluded: chain BK residue 300 TRP Chi-restraints excluded: chain BK residue 302 VAL Chi-restraints excluded: chain BK residue 349 VAL Chi-restraints excluded: chain BK residue 384 ARG Chi-restraints excluded: chain BL residue 90 SER Chi-restraints excluded: chain BL residue 95 GLN Chi-restraints excluded: chain BL residue 123 LEU Chi-restraints excluded: chain BL residue 237 ASN Chi-restraints excluded: chain BL residue 291 LEU Chi-restraints excluded: chain BM residue 49 ASP Chi-restraints excluded: chain BM residue 69 ARG Chi-restraints excluded: chain BM residue 216 HIS Chi-restraints excluded: chain BM residue 256 LYS Chi-restraints excluded: chain BM residue 258 SER Chi-restraints excluded: chain BN residue 41 THR Chi-restraints excluded: chain BN residue 48 THR Chi-restraints excluded: chain BN residue 55 VAL Chi-restraints excluded: chain BN residue 70 HIS Chi-restraints excluded: chain BN residue 180 GLU Chi-restraints excluded: chain BO residue 79 VAL Chi-restraints excluded: chain BO residue 86 THR Chi-restraints excluded: chain BO residue 99 ASP Chi-restraints excluded: chain BO residue 107 LEU Chi-restraints excluded: chain BO residue 117 LEU Chi-restraints excluded: chain BP residue 39 LEU Chi-restraints excluded: chain BP residue 72 GLN Chi-restraints excluded: chain BP residue 176 THR Chi-restraints excluded: chain BP residue 180 ASP Chi-restraints excluded: chain BP residue 205 TYR Chi-restraints excluded: chain BP residue 224 VAL Chi-restraints excluded: chain BQ residue 36 THR Chi-restraints excluded: chain BQ residue 101 ASP Chi-restraints excluded: chain BQ residue 115 ASP Chi-restraints excluded: chain BQ residue 116 GLU Chi-restraints excluded: chain BQ residue 202 LEU Chi-restraints excluded: chain BR residue 19 TYR Chi-restraints excluded: chain BR residue 41 LEU Chi-restraints excluded: chain BR residue 73 ASP Chi-restraints excluded: chain BR residue 111 PHE Chi-restraints excluded: chain BR residue 143 ILE Chi-restraints excluded: chain BR residue 157 THR Chi-restraints excluded: chain BR residue 176 GLU Chi-restraints excluded: chain BS residue 37 VAL Chi-restraints excluded: chain BS residue 46 THR Chi-restraints excluded: chain BS residue 66 ILE Chi-restraints excluded: chain BS residue 72 THR Chi-restraints excluded: chain BS residue 99 VAL Chi-restraints excluded: chain BS residue 108 THR Chi-restraints excluded: chain BT residue 19 THR Chi-restraints excluded: chain BT residue 107 GLU Chi-restraints excluded: chain BU residue 114 THR Chi-restraints excluded: chain BU residue 133 MET Chi-restraints excluded: chain BU residue 141 GLU Chi-restraints excluded: chain BV residue 28 ASP Chi-restraints excluded: chain BV residue 77 THR Chi-restraints excluded: chain BV residue 119 THR Chi-restraints excluded: chain BV residue 127 SER Chi-restraints excluded: chain BV residue 151 VAL Chi-restraints excluded: chain BV residue 167 GLN Chi-restraints excluded: chain BW residue 7 CYS Chi-restraints excluded: chain BW residue 49 VAL Chi-restraints excluded: chain BW residue 112 GLU Chi-restraints excluded: chain BW residue 122 SER Chi-restraints excluded: chain BW residue 125 CYS Chi-restraints excluded: chain BW residue 149 ASN Chi-restraints excluded: chain BW residue 174 ILE Chi-restraints excluded: chain BW residue 175 THR Chi-restraints excluded: chain BX residue 67 VAL Chi-restraints excluded: chain BX residue 68 ASP Chi-restraints excluded: chain BX residue 72 VAL Chi-restraints excluded: chain BX residue 112 PHE Chi-restraints excluded: chain BX residue 141 ILE Chi-restraints excluded: chain BX residue 149 VAL Chi-restraints excluded: chain BX residue 163 THR Chi-restraints excluded: chain BX residue 170 LEU Chi-restraints excluded: chain BX residue 171 THR Chi-restraints excluded: chain BX residue 173 HIS Chi-restraints excluded: chain BY residue 88 THR Chi-restraints excluded: chain BY residue 129 ASP Chi-restraints excluded: chain BY residue 156 SER Chi-restraints excluded: chain BZ residue 182 SER Chi-restraints excluded: chain Ba residue 35 ILE Chi-restraints excluded: chain Ba residue 62 THR Chi-restraints excluded: chain Ba residue 113 VAL Chi-restraints excluded: chain Bb residue 44 HIS Chi-restraints excluded: chain Bb residue 47 ARG Chi-restraints excluded: chain Bb residue 66 GLU Chi-restraints excluded: chain Bb residue 94 GLN Chi-restraints excluded: chain Bb residue 112 LEU Chi-restraints excluded: chain Bc residue 49 VAL Chi-restraints excluded: chain Bc residue 71 VAL Chi-restraints excluded: chain Bc residue 82 GLU Chi-restraints excluded: chain Bc residue 98 GLN Chi-restraints excluded: chain Bd residue 120 ASN Chi-restraints excluded: chain Be residue 77 ASP Chi-restraints excluded: chain Bf residue 91 LYS Chi-restraints excluded: chain Bf residue 96 ASP Chi-restraints excluded: chain Bf residue 105 VAL Chi-restraints excluded: chain Bg residue 102 LEU Chi-restraints excluded: chain Bh residue 5 SER Chi-restraints excluded: chain Bh residue 17 VAL Chi-restraints excluded: chain Bh residue 18 SER Chi-restraints excluded: chain Bh residue 27 LEU Chi-restraints excluded: chain Bh residue 32 CYS Chi-restraints excluded: chain Bh residue 39 THR Chi-restraints excluded: chain Bh residue 45 SER Chi-restraints excluded: chain Bh residue 53 MET Chi-restraints excluded: chain Bh residue 78 GLU 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: 0.7980 chunk 730 optimal weight: 30.0000 chunk 155 optimal weight: 3.9990 chunk 671 optimal weight: 6.9990 chunk 945 optimal weight: 3.9990 chunk 1412 optimal weight: 10.0000 chunk 1495 optimal weight: 2.9990 chunk 737 optimal weight: 4.9990 chunk 1338 optimal weight: 0.7980 chunk 402 optimal weight: 2.9990 overall best weight: 1.9186 ------------------------------------------------------------------------------- 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 170 ASN ** A2 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2 207 GLN A2 412 ASN ** A4 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A8 71 GLN A8 116 GLN ** A8 130 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A9 102 HIS AE 354 HIS AF 296 ASN AF 311 GLN AF 378 GLN AI 96 ASN AK 105 GLN AK 323 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** ** AN 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AN 106 GLN AP 76 GLN AR 200 GLN ** AR 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AT 18 ASN AU 65 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 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 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 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 77 GLN ** Aj 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Al 66 GLN ** Al 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 132 HIS ** Ap 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Av 107 GLN ** Av 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Av 235 ASN ** BA 744 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 762 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 82 HIS BB 242 GLN ** BC 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 108 GLN ** BC 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BC 179 GLN BE 125 GLN BE 279 HIS BF 245 ASN BG 35 GLN ** BG 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BH 99 GLN ** 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** BJ 208 ASN BJ 266 GLN BJ 306 GLN BJ 312 GLN BL 226 HIS BL 255 HIS 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** BP 59 GLN ** BP 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 214 ASN BR 194 HIS ** BS 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BT 73 HIS ** BU 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BW 79 HIS BX 120 ASN BX 162 ASN BY 81 ASN ** BZ 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 97 GLN Bd 125 GLN ** Bf 104 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Bg 77 GLN Total number of N/Q/H flips: 56 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8145 moved from start: 0.3617 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.114 138322 Z= 0.252 Angle : 0.653 11.336 190159 Z= 0.336 Chirality : 0.043 0.247 20850 Planarity : 0.005 0.096 22624 Dihedral : 16.008 178.542 26270 Min Nonbonded Distance : 1.952 Molprobity Statistics. All-atom Clashscore : 13.22 Ramachandran Plot: Outliers : 0.09 % Allowed : 5.02 % Favored : 94.89 % Rotamer: Outliers : 4.70 % Allowed : 17.22 % Favored : 78.08 % 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: -0.87 (0.07), residues: 14660 helix: 0.16 (0.07), residues: 5890 sheet: -0.54 (0.15), residues: 1155 loop : -1.16 (0.07), residues: 7615 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.052 0.001 TRPBJ 268 HIS 0.010 0.001 HISAl 154 PHE 0.034 0.002 PHEAR 186 TYR 0.026 0.002 TYRBB 430 ARG 0.017 0.001 ARGAX 145 *********************** 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 2657 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 575 poor density : 2082 time to evaluate : 11.085 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: A0 43 PHE cc_start: 0.8413 (OUTLIER) cc_final: 0.8075 (m-10) REVERT: A0 91 GLU cc_start: 0.7865 (mp0) cc_final: 0.7622 (mp0) REVERT: A1 61 THR cc_start: 0.9140 (OUTLIER) cc_final: 0.8683 (p) REVERT: A1 97 ARG cc_start: 0.8511 (pmm-80) cc_final: 0.8046 (ptp90) REVERT: A2 66 GLU cc_start: 0.8094 (tt0) cc_final: 0.7794 (tp30) REVERT: A2 278 GLU cc_start: 0.8293 (tm-30) cc_final: 0.8014 (tm-30) REVERT: A2 289 GLN cc_start: 0.8943 (OUTLIER) cc_final: 0.8038 (tp40) REVERT: A2 381 GLU cc_start: 0.9026 (pp20) cc_final: 0.8460 (mm-30) REVERT: A2 470 ASP cc_start: 0.8818 (p0) cc_final: 0.8244 (p0) REVERT: A3 65 ILE cc_start: 0.9162 (mt) cc_final: 0.8876 (pt) REVERT: A3 95 GLN cc_start: 0.8921 (mt0) cc_final: 0.8690 (mt0) REVERT: A3 122 ASP cc_start: 0.8666 (OUTLIER) cc_final: 0.8453 (p0) REVERT: A3 125 GLU cc_start: 0.8700 (tt0) cc_final: 0.8459 (mt-10) REVERT: A5 30 LYS cc_start: 0.8986 (mtpp) cc_final: 0.8529 (mttm) REVERT: A5 34 GLN cc_start: 0.8622 (OUTLIER) cc_final: 0.7909 (mp10) REVERT: A5 45 LYS cc_start: 0.8823 (mttt) cc_final: 0.8542 (mttm) REVERT: A5 65 LYS cc_start: 0.9254 (ttmm) cc_final: 0.9045 (mtpp) REVERT: A6 73 ASP cc_start: 0.9379 (t0) cc_final: 0.9174 (t0) REVERT: AE 109 GLU cc_start: 0.8381 (OUTLIER) cc_final: 0.7930 (mp0) REVERT: AF 165 GLU cc_start: 0.8795 (OUTLIER) cc_final: 0.7840 (pt0) REVERT: AF 186 ARG cc_start: 0.8138 (mtp85) cc_final: 0.7789 (mtt-85) REVERT: AF 195 TYR cc_start: 0.8848 (m-80) cc_final: 0.8188 (m-80) REVERT: AF 311 GLN cc_start: 0.8742 (OUTLIER) cc_final: 0.8512 (mm-40) REVERT: AI 65 MET cc_start: 0.8082 (OUTLIER) cc_final: 0.7866 (mmt) REVERT: AI 212 ASP cc_start: 0.8058 (p0) cc_final: 0.7551 (p0) REVERT: AJ 12 LEU cc_start: 0.8502 (OUTLIER) cc_final: 0.8213 (tt) REVERT: AJ 50 ASP cc_start: 0.7942 (t0) cc_final: 0.7325 (t0) REVERT: AK 222 MET cc_start: 0.8257 (tpp) cc_final: 0.7943 (tpt) REVERT: AN 88 ILE cc_start: 0.9482 (mm) cc_final: 0.9147 (mt) REVERT: AN 109 TYR cc_start: 0.5700 (OUTLIER) cc_final: 0.5065 (m-80) REVERT: AN 154 GLU cc_start: 0.8971 (mt-10) cc_final: 0.8767 (mt-10) REVERT: AP 186 THR cc_start: 0.9189 (OUTLIER) cc_final: 0.8886 (m) REVERT: AP 217 VAL cc_start: 0.9160 (OUTLIER) cc_final: 0.8947 (p) REVERT: AP 277 GLN cc_start: 0.8275 (OUTLIER) cc_final: 0.7873 (mt0) REVERT: AP 358 TRP cc_start: 0.8652 (OUTLIER) cc_final: 0.7966 (p90) REVERT: AP 365 ASP cc_start: 0.9040 (p0) cc_final: 0.8819 (p0) REVERT: AQ 30 ARG cc_start: 0.7056 (mpt90) cc_final: 0.6569 (mtm180) REVERT: AQ 82 THR cc_start: 0.9273 (m) cc_final: 0.8677 (p) REVERT: AQ 89 GLU cc_start: 0.5836 (pm20) cc_final: 0.5142 (pm20) REVERT: AR 44 LEU cc_start: 0.7823 (tp) cc_final: 0.7420 (tp) REVERT: AR 96 LEU cc_start: 0.9341 (mt) cc_final: 0.9015 (mt) REVERT: AU 15 LEU cc_start: 0.9061 (OUTLIER) cc_final: 0.8687 (mp) REVERT: AU 37 LYS cc_start: 0.8608 (mtpt) cc_final: 0.7857 (mmtt) REVERT: AU 102 TYR cc_start: 0.9489 (m-80) cc_final: 0.9225 (m-80) REVERT: AU 194 LEU cc_start: 0.8870 (OUTLIER) cc_final: 0.8636 (tt) REVERT: AV 101 ARG cc_start: 0.8505 (ttt180) cc_final: 0.8164 (tpp80) REVERT: AV 192 LYS cc_start: 0.8604 (mptt) cc_final: 0.8397 (mtmm) REVERT: AV 226 MET cc_start: 0.8159 (mmt) cc_final: 0.7521 (mmt) REVERT: AW 76 LEU cc_start: 0.9246 (OUTLIER) cc_final: 0.9008 (pt) REVERT: AW 236 GLU cc_start: 0.8786 (tt0) cc_final: 0.8554 (tt0) REVERT: AX 62 HIS cc_start: 0.8219 (OUTLIER) cc_final: 0.7561 (m90) REVERT: AX 92 SER cc_start: 0.9012 (m) cc_final: 0.8503 (t) REVERT: AX 127 SER cc_start: 0.9223 (p) cc_final: 0.8946 (p) REVERT: AX 167 MET cc_start: 0.8875 (ttm) cc_final: 0.8346 (ttp) REVERT: AY 52 ASP cc_start: 0.8607 (t0) cc_final: 0.8295 (t0) REVERT: AY 54 GLU cc_start: 0.8517 (tm-30) cc_final: 0.8315 (tm-30) REVERT: AY 230 LYS cc_start: 0.9122 (OUTLIER) cc_final: 0.8919 (tttp) REVERT: Ab 280 MET cc_start: 0.8729 (tpp) cc_final: 0.8077 (ttt) REVERT: Ab 420 GLU cc_start: 0.8767 (OUTLIER) cc_final: 0.8019 (mp0) REVERT: Ad 58 GLN cc_start: 0.9133 (OUTLIER) cc_final: 0.8841 (tp40) REVERT: Ad 62 ASP cc_start: 0.8303 (t0) cc_final: 0.7980 (t0) REVERT: Ad 67 MET cc_start: 0.8062 (OUTLIER) cc_final: 0.7570 (tpt) REVERT: Ad 100 ILE cc_start: 0.8640 (OUTLIER) cc_final: 0.8218 (pp) REVERT: Ad 200 ILE cc_start: 0.9357 (pp) cc_final: 0.8977 (pt) REVERT: Ad 277 TYR cc_start: 0.9020 (p90) cc_final: 0.8687 (p90) REVERT: Ad 289 MET cc_start: 0.7998 (mpp) cc_final: 0.7795 (mtt) REVERT: Ae 76 LEU cc_start: 0.9300 (pp) cc_final: 0.8955 (pp) REVERT: Af 127 MET cc_start: 0.8361 (OUTLIER) cc_final: 0.8017 (tpt) REVERT: Af 129 THR cc_start: 0.9539 (OUTLIER) cc_final: 0.9266 (m) REVERT: Ag 117 LEU cc_start: 0.8542 (OUTLIER) cc_final: 0.8132 (pt) REVERT: Ag 233 ASP cc_start: 0.8792 (p0) cc_final: 0.8487 (p0) REVERT: Aj 210 ASP cc_start: 0.7477 (OUTLIER) cc_final: 0.7014 (m-30) REVERT: Aj 217 CYS cc_start: 0.7671 (OUTLIER) cc_final: 0.6932 (m) REVERT: Aj 259 ILE cc_start: 0.7145 (OUTLIER) cc_final: 0.6571 (pt) REVERT: Al 44 ASN cc_start: 0.8642 (m-40) cc_final: 0.8257 (m110) REVERT: Al 45 ILE cc_start: 0.7855 (pp) cc_final: 0.7631 (pt) REVERT: Ao 133 ILE cc_start: 0.9582 (mm) cc_final: 0.9280 (mt) REVERT: Ao 240 LEU cc_start: 0.9419 (OUTLIER) cc_final: 0.8971 (mp) REVERT: Ao 242 ASP cc_start: 0.8763 (t0) cc_final: 0.8456 (t0) REVERT: Ao 243 LYS cc_start: 0.8764 (OUTLIER) cc_final: 0.8230 (mmtt) REVERT: Ap 169 MET cc_start: 0.8357 (tmm) cc_final: 0.8052 (ttt) REVERT: At 41 GLU cc_start: 0.8608 (pt0) cc_final: 0.8405 (pt0) REVERT: At 105 LEU cc_start: 0.9221 (OUTLIER) cc_final: 0.8975 (tp) REVERT: At 152 GLU cc_start: 0.8113 (pp20) cc_final: 0.7832 (pp20) REVERT: At 153 LEU cc_start: 0.7706 (OUTLIER) cc_final: 0.7242 (mm) REVERT: Av 53 LYS cc_start: 0.8762 (ptpt) cc_final: 0.8429 (mtmm) REVERT: Av 197 ARG cc_start: 0.8085 (mmm-85) cc_final: 0.7805 (tpp80) REVERT: BA 156 ASP cc_start: 0.7799 (p0) cc_final: 0.7295 (p0) REVERT: BA 172 GLU cc_start: 0.8221 (OUTLIER) cc_final: 0.7878 (mp0) REVERT: BA 231 TYR cc_start: 0.6580 (t80) cc_final: 0.6168 (t80) REVERT: BA 510 LEU cc_start: 0.9280 (tp) cc_final: 0.9039 (tp) REVERT: BB 75 MET cc_start: 0.8291 (OUTLIER) cc_final: 0.7891 (mtp) REVERT: BB 132 GLU cc_start: 0.8558 (OUTLIER) cc_final: 0.8043 (mm-30) REVERT: BB 163 VAL cc_start: 0.7444 (t) cc_final: 0.7213 (p) REVERT: BB 172 MET cc_start: 0.8744 (mtp) cc_final: 0.8522 (mtp) REVERT: BB 177 MET cc_start: 0.8985 (mmm) cc_final: 0.8679 (mmm) REVERT: BB 191 GLU cc_start: 0.8894 (tp30) cc_final: 0.8503 (mm-30) REVERT: BC 108 GLN cc_start: 0.9238 (OUTLIER) cc_final: 0.8987 (pt0) REVERT: BC 126 GLU cc_start: 0.8908 (OUTLIER) cc_final: 0.8556 (pm20) REVERT: BC 210 GLN cc_start: 0.8856 (OUTLIER) cc_final: 0.8585 (pm20) REVERT: BC 233 LEU cc_start: 0.8852 (mt) cc_final: 0.8021 (pp) REVERT: BC 343 MET cc_start: 0.8734 (OUTLIER) cc_final: 0.8384 (tpp) REVERT: BC 374 LEU cc_start: 0.8844 (OUTLIER) cc_final: 0.8474 (mp) REVERT: BC 480 ILE cc_start: 0.9164 (OUTLIER) cc_final: 0.8839 (mm) REVERT: BF 192 GLU cc_start: 0.8867 (OUTLIER) cc_final: 0.8555 (mt-10) REVERT: BF 398 ARG cc_start: 0.8788 (OUTLIER) cc_final: 0.7783 (pmt-80) REVERT: BF 420 ARG cc_start: 0.8419 (OUTLIER) cc_final: 0.8067 (pmt-80) REVERT: BG 65 MET cc_start: 0.8170 (mpt) cc_final: 0.7796 (mpt) REVERT: BG 177 ASP cc_start: 0.8857 (OUTLIER) cc_final: 0.8239 (t70) REVERT: BG 183 ARG cc_start: 0.6956 (OUTLIER) cc_final: 0.6557 (mmm160) REVERT: BG 189 MET cc_start: 0.7905 (mmm) cc_final: 0.7541 (mmp) REVERT: BH 159 ILE cc_start: 0.9221 (OUTLIER) cc_final: 0.8948 (mt) REVERT: BI 270 ILE cc_start: 0.9534 (OUTLIER) cc_final: 0.9267 (pp) REVERT: BI 319 ARG cc_start: 0.8182 (OUTLIER) cc_final: 0.7740 (tpt-90) REVERT: BJ 250 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8940 (tp) REVERT: BJ 277 GLN cc_start: 0.8470 (mt0) cc_final: 0.8144 (mt0) REVERT: BK 113 CYS cc_start: 0.8214 (p) cc_final: 0.7836 (p) REVERT: BK 198 ASP cc_start: 0.8678 (t0) cc_final: 0.8376 (m-30) REVERT: BK 203 GLU cc_start: 0.8311 (mp0) cc_final: 0.7964 (pt0) REVERT: BK 224 MET cc_start: 0.8068 (mpm) cc_final: 0.6839 (ppp) REVERT: BK 225 GLN cc_start: 0.8573 (tp-100) cc_final: 0.7767 (mt0) REVERT: BK 366 MET cc_start: 0.8747 (mtp) cc_final: 0.8415 (mtp) REVERT: BK 369 GLU cc_start: 0.9013 (tp30) cc_final: 0.8761 (tp30) REVERT: BK 384 ARG cc_start: 0.9188 (OUTLIER) cc_final: 0.8897 (mtt180) REVERT: BL 53 ARG cc_start: 0.8796 (ttt-90) cc_final: 0.8506 (ttt-90) REVERT: BN 11 SER cc_start: 0.8595 (p) cc_final: 0.8186 (t) REVERT: BN 33 ARG cc_start: 0.7842 (ttp80) cc_final: 0.7556 (mtp-110) REVERT: BN 48 THR cc_start: 0.5964 (OUTLIER) cc_final: 0.5693 (p) REVERT: BN 90 LEU cc_start: 0.8720 (OUTLIER) cc_final: 0.8325 (mt) REVERT: BN 98 GLU cc_start: 0.8759 (mt-10) cc_final: 0.8515 (mm-30) REVERT: BO 107 LEU cc_start: 0.7838 (OUTLIER) cc_final: 0.7507 (mp) REVERT: BO 120 LEU cc_start: 0.9182 (OUTLIER) cc_final: 0.8889 (mt) REVERT: BO 122 GLN cc_start: 0.8670 (tp40) cc_final: 0.8106 (tp40) REVERT: BQ 65 CYS cc_start: 0.7740 (p) cc_final: 0.7434 (p) REVERT: BR 25 THR cc_start: 0.8936 (m) cc_final: 0.8732 (p) REVERT: BR 29 LEU cc_start: 0.8531 (tp) cc_final: 0.8309 (tp) REVERT: BR 38 GLU cc_start: 0.8890 (OUTLIER) cc_final: 0.8679 (pt0) REVERT: BR 75 ASP cc_start: 0.8258 (t0) cc_final: 0.8008 (t0) REVERT: BR 111 PHE cc_start: 0.8879 (OUTLIER) cc_final: 0.6754 (t80) REVERT: BR 143 ILE cc_start: 0.9400 (OUTLIER) cc_final: 0.9040 (pp) REVERT: BR 179 ILE cc_start: 0.9045 (OUTLIER) cc_final: 0.8498 (mm) REVERT: BR 185 ASP cc_start: 0.8937 (p0) cc_final: 0.8605 (p0) REVERT: BS 37 VAL cc_start: 0.9410 (t) cc_final: 0.9193 (p) REVERT: BS 61 THR cc_start: 0.9134 (m) cc_final: 0.8845 (p) REVERT: BT 42 MET cc_start: 0.8682 (ttm) cc_final: 0.8367 (ttm) REVERT: BT 91 VAL cc_start: 0.9402 (p) cc_final: 0.9185 (t) REVERT: BV 65 LEU cc_start: 0.8724 (mt) cc_final: 0.8410 (mt) REVERT: BV 167 GLN cc_start: 0.8729 (OUTLIER) cc_final: 0.7624 (mp10) REVERT: BW 38 LYS cc_start: 0.9391 (ptmt) cc_final: 0.9139 (pttp) REVERT: BW 130 ASP cc_start: 0.8919 (p0) cc_final: 0.8477 (p0) REVERT: BX 173 HIS cc_start: 0.7775 (OUTLIER) cc_final: 0.7509 (p-80) REVERT: BZ 165 GLU cc_start: 0.8098 (tp30) cc_final: 0.7890 (tp30) REVERT: Ba 61 GLU cc_start: 0.8074 (mm-30) cc_final: 0.7851 (mm-30) REVERT: Ba 99 ARG cc_start: 0.8621 (OUTLIER) cc_final: 0.8420 (ttm170) REVERT: Bb 54 LYS cc_start: 0.7120 (mttt) cc_final: 0.6376 (mmtt) REVERT: Bc 29 ARG cc_start: 0.8825 (ttt90) cc_final: 0.8456 (ttt90) REVERT: Bd 14 MET cc_start: 0.8045 (OUTLIER) cc_final: 0.7824 (mtm) REVERT: Be 3 SER cc_start: 0.8948 (m) cc_final: 0.8744 (p) REVERT: Bf 111 SER cc_start: 0.9116 (t) cc_final: 0.8869 (m) REVERT: Bh 37 GLN cc_start: 0.8169 (OUTLIER) cc_final: 0.7798 (pt0) outliers start: 575 outliers final: 333 residues processed: 2467 average time/residue: 1.1758 time to fit residues: 5068.9142 Evaluate side-chains 2308 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 399 poor density : 1909 time to evaluate : 9.766 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A0 residue 30 LYS Chi-restraints excluded: chain A0 residue 38 THR Chi-restraints excluded: chain A0 residue 43 PHE Chi-restraints excluded: chain A0 residue 68 ASN Chi-restraints excluded: chain A0 residue 76 THR Chi-restraints excluded: chain A0 residue 143 LEU Chi-restraints excluded: chain A0 residue 147 ASP Chi-restraints excluded: chain A1 residue 42 TRP Chi-restraints excluded: chain A1 residue 53 SER Chi-restraints excluded: chain A1 residue 58 SER Chi-restraints excluded: chain A1 residue 61 THR Chi-restraints excluded: chain A1 residue 62 GLN Chi-restraints excluded: chain A1 residue 71 GLN Chi-restraints excluded: chain A1 residue 95 VAL Chi-restraints excluded: chain A1 residue 114 LEU Chi-restraints excluded: chain A1 residue 118 VAL Chi-restraints excluded: chain A1 residue 133 ASP Chi-restraints excluded: chain A1 residue 166 GLU Chi-restraints excluded: chain A1 residue 201 LEU Chi-restraints excluded: chain A2 residue 17 VAL Chi-restraints excluded: chain A2 residue 207 GLN Chi-restraints excluded: chain A2 residue 289 GLN Chi-restraints excluded: chain A2 residue 298 LEU Chi-restraints excluded: chain A2 residue 350 VAL Chi-restraints excluded: chain A2 residue 468 VAL Chi-restraints excluded: chain A3 residue 62 VAL Chi-restraints excluded: chain A3 residue 122 ASP Chi-restraints excluded: chain A3 residue 152 VAL Chi-restraints excluded: chain A3 residue 193 SER Chi-restraints excluded: chain A4 residue 9 VAL Chi-restraints excluded: chain A4 residue 39 ILE Chi-restraints excluded: chain A4 residue 84 ILE Chi-restraints excluded: chain A4 residue 134 THR Chi-restraints excluded: chain A4 residue 142 VAL Chi-restraints excluded: chain A4 residue 165 VAL Chi-restraints excluded: chain A5 residue 34 GLN Chi-restraints excluded: chain A5 residue 39 VAL Chi-restraints excluded: chain A5 residue 49 LEU Chi-restraints excluded: chain A6 residue 57 THR Chi-restraints excluded: chain A6 residue 87 ILE Chi-restraints excluded: chain A6 residue 88 LYS Chi-restraints excluded: chain A8 residue 50 LYS Chi-restraints excluded: chain A8 residue 54 VAL Chi-restraints excluded: chain A8 residue 84 VAL Chi-restraints excluded: chain A8 residue 107 ARG Chi-restraints excluded: chain A8 residue 152 SER Chi-restraints excluded: chain A8 residue 153 SER Chi-restraints excluded: chain A8 residue 155 GLU Chi-restraints excluded: chain A9 residue 82 ASP Chi-restraints excluded: chain AE residue 73 LEU Chi-restraints excluded: chain AE residue 109 GLU Chi-restraints excluded: chain AE residue 159 ASP Chi-restraints excluded: chain AE residue 175 THR Chi-restraints excluded: chain AE residue 192 VAL Chi-restraints excluded: chain AE residue 210 VAL Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AE residue 246 ILE Chi-restraints excluded: chain AE residue 343 ILE Chi-restraints excluded: chain AE residue 364 ILE Chi-restraints excluded: chain AE residue 379 CYS Chi-restraints excluded: chain AF residue 141 VAL Chi-restraints excluded: chain AF residue 165 GLU Chi-restraints excluded: chain AF residue 182 MET Chi-restraints excluded: chain AF residue 216 VAL Chi-restraints excluded: chain AF residue 259 MET Chi-restraints excluded: chain AF residue 296 ASN Chi-restraints excluded: chain AF residue 309 ASP Chi-restraints excluded: chain AF residue 311 GLN Chi-restraints excluded: chain AI residue 20 ILE Chi-restraints excluded: chain AI residue 65 MET Chi-restraints excluded: chain AI residue 100 LEU Chi-restraints excluded: chain AI residue 158 THR Chi-restraints excluded: chain AI residue 176 GLU Chi-restraints excluded: chain AI residue 200 LYS Chi-restraints excluded: chain AI residue 203 ILE Chi-restraints excluded: chain AJ residue 12 LEU Chi-restraints excluded: chain AJ residue 18 THR Chi-restraints excluded: chain AJ residue 39 GLU Chi-restraints excluded: chain AJ residue 90 CYS Chi-restraints excluded: chain AK residue 31 VAL Chi-restraints excluded: chain AK residue 37 ASP Chi-restraints excluded: chain AK residue 49 VAL Chi-restraints excluded: chain AK residue 300 ASP Chi-restraints excluded: chain AK residue 326 GLU Chi-restraints excluded: chain AK residue 336 THR Chi-restraints excluded: chain AN residue 92 VAL Chi-restraints excluded: chain AN residue 109 TYR Chi-restraints excluded: chain AN residue 143 VAL Chi-restraints excluded: chain AN residue 162 SER Chi-restraints excluded: chain AP residue 34 LEU Chi-restraints excluded: chain AP residue 46 ASN Chi-restraints excluded: chain AP residue 52 THR Chi-restraints excluded: chain AP residue 65 VAL Chi-restraints excluded: chain AP residue 100 THR Chi-restraints excluded: chain AP residue 157 VAL Chi-restraints excluded: chain AP residue 186 THR Chi-restraints excluded: chain AP residue 209 ARG Chi-restraints excluded: chain AP residue 217 VAL Chi-restraints excluded: chain AP residue 232 ILE Chi-restraints excluded: chain AP residue 255 VAL Chi-restraints excluded: chain AP residue 277 GLN Chi-restraints excluded: chain AP residue 358 TRP Chi-restraints excluded: chain AQ residue 55 PHE Chi-restraints excluded: chain AQ residue 117 THR Chi-restraints excluded: chain AQ residue 153 VAL Chi-restraints excluded: chain AR residue 94 ARG Chi-restraints excluded: chain AR residue 147 THR Chi-restraints excluded: chain AR residue 158 VAL Chi-restraints excluded: chain AR residue 186 PHE Chi-restraints excluded: chain AU residue 15 LEU Chi-restraints excluded: chain AU residue 136 LEU Chi-restraints excluded: chain AU residue 185 SER Chi-restraints excluded: chain AU residue 189 ASN Chi-restraints excluded: chain AU residue 192 ASN Chi-restraints excluded: chain AU residue 194 LEU Chi-restraints excluded: chain AU residue 200 GLU Chi-restraints excluded: chain AV residue 86 ASN Chi-restraints excluded: chain AV residue 91 VAL Chi-restraints excluded: chain AV residue 172 ILE Chi-restraints excluded: chain AV residue 173 ILE Chi-restraints excluded: chain AV residue 224 GLU Chi-restraints excluded: chain AV residue 234 ASP Chi-restraints excluded: chain AW residue 35 THR Chi-restraints excluded: chain AW residue 75 GLN Chi-restraints excluded: chain AW residue 76 LEU Chi-restraints excluded: chain AW residue 84 ARG Chi-restraints excluded: chain AW residue 101 GLU Chi-restraints excluded: chain AW residue 133 LEU Chi-restraints excluded: chain AW residue 138 VAL Chi-restraints excluded: chain AW residue 149 ILE Chi-restraints excluded: chain AW residue 254 MET Chi-restraints excluded: chain AW residue 273 ILE Chi-restraints excluded: chain AX residue 62 HIS Chi-restraints excluded: chain AX residue 98 ILE Chi-restraints excluded: chain AX residue 147 LEU Chi-restraints excluded: chain AY residue 58 LEU Chi-restraints excluded: chain AY residue 206 MET Chi-restraints excluded: chain AY residue 225 VAL Chi-restraints excluded: chain AY residue 230 LYS Chi-restraints excluded: chain AY residue 256 LEU Chi-restraints excluded: chain Ab residue 56 ARG Chi-restraints excluded: chain Ab residue 74 ASP Chi-restraints excluded: chain Ab residue 76 MET Chi-restraints excluded: chain Ab residue 167 VAL Chi-restraints excluded: chain Ab residue 192 VAL Chi-restraints excluded: chain Ab residue 253 ILE Chi-restraints excluded: chain Ab residue 263 VAL Chi-restraints excluded: chain Ab residue 341 THR Chi-restraints excluded: chain Ab residue 355 VAL Chi-restraints excluded: chain Ab residue 385 ILE Chi-restraints excluded: chain Ab residue 420 GLU Chi-restraints excluded: chain Ab residue 425 ARG Chi-restraints excluded: chain Ab residue 461 ASP Chi-restraints excluded: chain Ad residue 58 GLN Chi-restraints excluded: chain Ad residue 67 MET Chi-restraints excluded: chain Ad residue 100 ILE Chi-restraints excluded: chain Ad residue 123 ASN Chi-restraints excluded: chain Ad residue 151 GLN Chi-restraints excluded: chain Ad residue 157 VAL Chi-restraints excluded: chain Ad residue 173 SER Chi-restraints excluded: chain Ae residue 56 ASN Chi-restraints excluded: chain Ae residue 74 SER Chi-restraints excluded: chain Ae residue 117 SER Chi-restraints excluded: chain Ae residue 127 CYS Chi-restraints excluded: chain Af residue 65 LEU Chi-restraints excluded: chain Af residue 72 ASP Chi-restraints excluded: chain Af residue 127 MET Chi-restraints excluded: chain Af residue 129 THR Chi-restraints excluded: chain Af residue 161 VAL Chi-restraints excluded: chain Af residue 173 VAL Chi-restraints excluded: chain Ag residue 117 LEU Chi-restraints excluded: chain Ag residue 127 THR Chi-restraints excluded: chain Ag residue 134 ARG Chi-restraints excluded: chain Ag residue 209 LEU Chi-restraints excluded: chain Aj residue 103 ASN Chi-restraints excluded: chain Aj residue 210 ASP Chi-restraints excluded: chain Aj residue 217 CYS Chi-restraints excluded: chain Aj residue 259 ILE Chi-restraints excluded: chain Aj residue 275 ASN Chi-restraints excluded: chain Al residue 77 ASP Chi-restraints excluded: chain Al residue 93 ASP Chi-restraints excluded: chain Al residue 119 VAL Chi-restraints excluded: chain Al residue 208 VAL Chi-restraints excluded: chain Ao residue 27 ASP Chi-restraints excluded: chain Ao residue 49 GLU Chi-restraints excluded: chain Ao residue 90 ASP Chi-restraints excluded: chain Ao residue 240 LEU Chi-restraints excluded: chain Ao residue 243 LYS Chi-restraints excluded: chain Ap residue 101 THR Chi-restraints excluded: chain Ap residue 132 HIS Chi-restraints excluded: chain Ap residue 154 HIS Chi-restraints excluded: chain Ap residue 155 ILE Chi-restraints excluded: chain Ap residue 234 VAL Chi-restraints excluded: chain Ap residue 278 ASN Chi-restraints excluded: chain Ap residue 285 TYR Chi-restraints excluded: chain Ap residue 291 VAL Chi-restraints excluded: chain Ap residue 292 VAL Chi-restraints excluded: chain At residue 20 HIS Chi-restraints excluded: chain At residue 105 LEU Chi-restraints excluded: chain At residue 121 SER Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain At residue 144 VAL Chi-restraints excluded: chain At residue 153 LEU Chi-restraints excluded: chain Av residue 37 MET Chi-restraints excluded: chain Av residue 45 LEU Chi-restraints excluded: chain Av residue 189 GLU Chi-restraints excluded: chain Av residue 200 GLN Chi-restraints excluded: chain Av residue 210 LEU Chi-restraints excluded: chain Av residue 216 SER Chi-restraints excluded: chain Av residue 224 THR Chi-restraints excluded: chain Av residue 225 SER Chi-restraints excluded: chain Av residue 228 ASP Chi-restraints excluded: chain BA residue 133 THR Chi-restraints excluded: chain BA residue 151 ASP Chi-restraints excluded: chain BA residue 172 GLU Chi-restraints excluded: chain BA residue 190 THR Chi-restraints excluded: chain BA residue 212 VAL Chi-restraints excluded: chain BA residue 266 LEU Chi-restraints excluded: chain BA residue 336 THR Chi-restraints excluded: chain BA residue 340 LEU Chi-restraints excluded: chain BA residue 401 THR Chi-restraints excluded: chain BA residue 689 LEU Chi-restraints excluded: chain BA residue 756 CYS Chi-restraints excluded: chain BA residue 757 THR Chi-restraints excluded: chain BB residue 75 MET Chi-restraints excluded: chain BB residue 82 HIS Chi-restraints excluded: chain BB residue 94 THR Chi-restraints excluded: chain BB residue 105 LEU Chi-restraints excluded: chain BB residue 117 LEU Chi-restraints excluded: chain BB residue 124 GLU Chi-restraints excluded: chain BB residue 128 HIS Chi-restraints excluded: chain BB residue 132 GLU Chi-restraints excluded: chain BB residue 135 TYR Chi-restraints excluded: chain BB residue 210 THR Chi-restraints excluded: chain BB residue 213 LEU Chi-restraints excluded: chain BB residue 230 THR Chi-restraints excluded: chain BB residue 243 ILE Chi-restraints excluded: chain BB residue 255 LEU Chi-restraints excluded: chain BB residue 395 GLU Chi-restraints excluded: chain BC residue 108 GLN Chi-restraints excluded: chain BC residue 126 GLU Chi-restraints excluded: chain BC residue 210 GLN Chi-restraints excluded: chain BC residue 243 VAL Chi-restraints excluded: chain BC residue 309 PHE Chi-restraints excluded: chain BC residue 343 MET Chi-restraints excluded: chain BC residue 356 LEU Chi-restraints excluded: chain BC residue 362 VAL Chi-restraints excluded: chain BC residue 374 LEU Chi-restraints excluded: chain BC residue 392 VAL Chi-restraints excluded: chain BC residue 461 ASP Chi-restraints excluded: chain BC residue 480 ILE Chi-restraints excluded: chain BC residue 493 GLU Chi-restraints excluded: chain BC residue 501 CYS Chi-restraints excluded: chain BC residue 522 LEU Chi-restraints excluded: chain BE residue 54 LEU Chi-restraints excluded: chain BE residue 63 VAL Chi-restraints excluded: chain BE residue 91 ILE Chi-restraints excluded: chain BE residue 95 LEU Chi-restraints excluded: chain BE residue 114 GLU Chi-restraints excluded: chain BE residue 264 ASP Chi-restraints excluded: chain BE residue 266 LEU Chi-restraints excluded: chain BE residue 348 VAL Chi-restraints excluded: chain BE residue 359 LYS Chi-restraints excluded: chain BE residue 442 THR Chi-restraints excluded: chain BF residue 26 VAL Chi-restraints excluded: chain BF residue 192 GLU Chi-restraints excluded: chain BF residue 239 VAL Chi-restraints excluded: chain BF residue 240 VAL Chi-restraints excluded: chain BF residue 345 LEU Chi-restraints excluded: chain BF residue 386 VAL Chi-restraints excluded: chain BF residue 398 ARG Chi-restraints excluded: chain BF residue 420 ARG Chi-restraints excluded: chain BG residue 55 SER Chi-restraints excluded: chain BG residue 77 ILE Chi-restraints excluded: chain BG residue 144 TRP Chi-restraints excluded: chain BG residue 148 LEU Chi-restraints excluded: chain BG residue 149 THR Chi-restraints excluded: chain BG residue 177 ASP Chi-restraints excluded: chain BG residue 183 ARG Chi-restraints excluded: chain BG residue 259 VAL Chi-restraints excluded: chain BG residue 295 ARG Chi-restraints excluded: chain BH residue 71 LYS Chi-restraints excluded: chain BH residue 119 VAL Chi-restraints excluded: chain BH residue 146 GLU Chi-restraints excluded: chain BH residue 159 ILE Chi-restraints excluded: chain BH residue 173 LEU Chi-restraints excluded: chain BH residue 177 SER Chi-restraints excluded: chain BH residue 255 PHE Chi-restraints excluded: chain BH residue 257 ASP Chi-restraints excluded: chain BH residue 258 THR Chi-restraints excluded: chain BI residue 84 LEU Chi-restraints excluded: chain BI residue 140 PHE Chi-restraints excluded: chain BI residue 192 THR Chi-restraints excluded: chain BI residue 259 LEU Chi-restraints excluded: chain BI residue 270 ILE Chi-restraints excluded: chain BI residue 319 ARG Chi-restraints excluded: chain BI residue 337 VAL Chi-restraints excluded: chain BJ residue 209 ILE Chi-restraints excluded: chain BJ residue 214 LEU Chi-restraints excluded: chain BJ residue 250 LEU Chi-restraints excluded: chain BJ residue 258 HIS Chi-restraints excluded: chain BJ residue 301 ASP Chi-restraints excluded: chain BK residue 134 SER Chi-restraints excluded: chain BK residue 300 TRP Chi-restraints excluded: chain BK residue 302 VAL Chi-restraints excluded: chain BK residue 349 VAL Chi-restraints excluded: chain BK residue 384 ARG Chi-restraints excluded: chain BL residue 43 GLU Chi-restraints excluded: chain BL residue 50 HIS Chi-restraints excluded: chain BL residue 90 SER Chi-restraints excluded: chain BL residue 123 LEU Chi-restraints excluded: chain BL residue 237 ASN Chi-restraints excluded: chain BL residue 291 LEU Chi-restraints excluded: chain BM residue 49 ASP Chi-restraints excluded: chain BM residue 133 MET Chi-restraints excluded: chain BM residue 216 HIS Chi-restraints excluded: chain BM residue 241 MET Chi-restraints excluded: chain BM residue 256 LYS Chi-restraints excluded: chain BN residue 48 THR Chi-restraints excluded: chain BN residue 55 VAL Chi-restraints excluded: chain BN residue 70 HIS Chi-restraints excluded: chain BN residue 74 GLU Chi-restraints excluded: chain BN residue 90 LEU Chi-restraints excluded: chain BO residue 79 VAL Chi-restraints excluded: chain BO residue 106 GLU Chi-restraints excluded: chain BO residue 107 LEU Chi-restraints excluded: chain BO residue 117 LEU Chi-restraints excluded: chain BO residue 120 LEU Chi-restraints excluded: chain BP residue 39 LEU Chi-restraints excluded: chain BP residue 51 MET Chi-restraints excluded: chain BP residue 57 CYS Chi-restraints excluded: chain BP residue 60 HIS Chi-restraints excluded: chain BP residue 176 THR Chi-restraints excluded: chain BQ residue 101 ASP Chi-restraints excluded: chain BQ residue 115 ASP Chi-restraints excluded: chain BQ residue 202 LEU Chi-restraints excluded: chain BQ residue 218 MET Chi-restraints excluded: chain BR residue 19 TYR Chi-restraints excluded: chain BR residue 38 GLU Chi-restraints excluded: chain BR residue 41 LEU Chi-restraints excluded: chain BR residue 49 LYS Chi-restraints excluded: chain BR residue 84 ASN Chi-restraints excluded: chain BR residue 110 LEU Chi-restraints excluded: chain BR residue 111 PHE Chi-restraints excluded: chain BR residue 143 ILE Chi-restraints excluded: chain BR residue 159 ILE Chi-restraints excluded: chain BR residue 176 GLU Chi-restraints excluded: chain BR residue 179 ILE Chi-restraints excluded: chain BS residue 32 ARG Chi-restraints excluded: chain BS residue 66 ILE Chi-restraints excluded: chain BS residue 99 VAL Chi-restraints excluded: chain BU residue 114 THR Chi-restraints excluded: chain BU residue 141 GLU Chi-restraints excluded: chain BV residue 28 ASP Chi-restraints excluded: chain BV residue 112 ILE Chi-restraints excluded: chain BV residue 127 SER Chi-restraints excluded: chain BV residue 154 ARG Chi-restraints excluded: chain BV residue 167 GLN Chi-restraints excluded: chain BW residue 112 GLU Chi-restraints excluded: chain BW residue 122 SER Chi-restraints excluded: chain BW residue 125 CYS Chi-restraints excluded: chain BW residue 149 ASN Chi-restraints excluded: chain BW residue 174 ILE Chi-restraints excluded: chain BW residue 175 THR Chi-restraints excluded: chain BX residue 67 VAL Chi-restraints excluded: chain BX residue 68 ASP Chi-restraints excluded: chain BX residue 141 ILE Chi-restraints excluded: chain BX residue 149 VAL Chi-restraints excluded: chain BX residue 170 LEU Chi-restraints excluded: chain BX residue 171 THR Chi-restraints excluded: chain BX residue 173 HIS Chi-restraints excluded: chain BY residue 129 ASP Chi-restraints excluded: chain BZ residue 21 ILE Chi-restraints excluded: chain BZ residue 149 THR Chi-restraints excluded: chain Ba residue 35 ILE Chi-restraints excluded: chain Ba residue 62 THR Chi-restraints excluded: chain Ba residue 99 ARG Chi-restraints excluded: chain Ba residue 108 CYS Chi-restraints excluded: chain Ba residue 110 VAL Chi-restraints excluded: chain Ba residue 113 VAL Chi-restraints excluded: chain Bb residue 44 HIS Chi-restraints excluded: chain Bb residue 66 GLU Chi-restraints excluded: chain Bb residue 92 LEU Chi-restraints excluded: chain Bb residue 112 LEU Chi-restraints excluded: chain Bc residue 82 GLU Chi-restraints excluded: chain Bd residue 3 ASP Chi-restraints excluded: chain Bd residue 14 MET Chi-restraints excluded: chain Bd residue 69 LEU Chi-restraints excluded: chain Be residue 33 ILE Chi-restraints excluded: chain Be residue 37 SER Chi-restraints excluded: chain Be residue 43 SER Chi-restraints excluded: chain Be residue 77 ASP Chi-restraints excluded: chain Bf residue 96 ASP Chi-restraints excluded: chain Bf residue 105 VAL Chi-restraints excluded: chain Bh residue 27 LEU Chi-restraints excluded: chain Bh residue 32 CYS Chi-restraints excluded: chain Bh residue 37 GLN Chi-restraints excluded: chain Bh residue 45 SER Chi-restraints excluded: chain Bh residue 53 MET Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1547 random chunks: chunk 1245 optimal weight: 30.0000 chunk 848 optimal weight: 5.9990 chunk 21 optimal weight: 0.0770 chunk 1113 optimal weight: 5.9990 chunk 616 optimal weight: 0.9990 chunk 1276 optimal weight: 4.9990 chunk 1033 optimal weight: 6.9990 chunk 1 optimal weight: 5.9990 chunk 763 optimal weight: 10.0000 chunk 1342 optimal weight: 0.7980 chunk 377 optimal weight: 0.9980 overall best weight: 1.5742 ------------------------------------------------------------------------------- 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 ** A2 49 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A2 207 GLN ** A4 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A8 130 HIS ** A9 91 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A9 102 HIS AE 354 HIS AJ 79 GLN AK 52 ASN AK 183 GLN AK 323 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** AP 131 ASN AR 200 GLN ** AR 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 162 GLN ** AY 64 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AY 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ab 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ab 122 HIS Ab 137 HIS Ab 205 HIS ** Ab 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ae 48 ASN ** Ae 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Af 146 ASN Af 164 HIS Aj 23 HIS ** Aj 175 HIS ** 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** Av 235 ASN BA 734 HIS ** BA 744 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 394 GLN ** BC 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 108 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** ** BC 262 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BF 245 ASN BG 35 GLN ** BG 340 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 266 GLN BJ 272 HIS BJ 312 GLN BK 125 GLN ** BM 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BN 207 ASN ** BP 72 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 214 ASN ** BS 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BU 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BX 120 ASN ** BY 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ba 25 GLN ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 30 GLN Bd 65 ASN Bf 104 ASN Total number of N/Q/H flips: 38 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8131 moved from start: 0.3790 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.111 138322 Z= 0.225 Angle : 0.623 11.184 190159 Z= 0.319 Chirality : 0.042 0.237 20850 Planarity : 0.005 0.095 22624 Dihedral : 15.777 178.825 26248 Min Nonbonded Distance : 1.951 Molprobity Statistics. All-atom Clashscore : 12.89 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.31 % Favored : 94.60 % Rotamer: Outliers : 4.86 % Allowed : 17.68 % Favored : 77.46 % 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: -0.58 (0.07), residues: 14660 helix: 0.47 (0.07), residues: 5894 sheet: -0.47 (0.15), residues: 1173 loop : -1.03 (0.07), residues: 7593 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRPBE 323 HIS 0.021 0.001 HISBB 82 PHE 0.031 0.001 PHEAR 186 TYR 0.026 0.002 TYRBB 430 ARG 0.015 0.000 ARGBL 85 *********************** 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 2616 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 595 poor density : 2021 time to evaluate : 11.083 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: A1 61 THR cc_start: 0.9137 (m) cc_final: 0.8692 (p) REVERT: A1 97 ARG cc_start: 0.8506 (pmm-80) cc_final: 0.7917 (ptp90) REVERT: A1 207 ASP cc_start: 0.7223 (p0) cc_final: 0.6833 (p0) REVERT: A2 66 GLU cc_start: 0.8246 (tt0) cc_final: 0.7841 (tp30) REVERT: A2 278 GLU cc_start: 0.8305 (tm-30) cc_final: 0.7999 (tm-30) REVERT: A2 289 GLN cc_start: 0.8883 (OUTLIER) cc_final: 0.8056 (tt0) REVERT: A2 381 GLU cc_start: 0.9062 (pp20) cc_final: 0.8467 (mm-30) REVERT: A2 415 ASN cc_start: 0.8411 (OUTLIER) cc_final: 0.7684 (m110) REVERT: A2 470 ASP cc_start: 0.8759 (p0) cc_final: 0.8340 (p0) REVERT: A3 65 ILE cc_start: 0.9120 (OUTLIER) cc_final: 0.8851 (pt) REVERT: A3 95 GLN cc_start: 0.8902 (mt0) cc_final: 0.8292 (mt0) REVERT: A3 122 ASP cc_start: 0.8625 (OUTLIER) cc_final: 0.8405 (p0) REVERT: A3 125 GLU cc_start: 0.8662 (tt0) cc_final: 0.8436 (mt-10) REVERT: A3 140 ASP cc_start: 0.8907 (OUTLIER) cc_final: 0.8563 (p0) REVERT: A4 159 MET cc_start: 0.6289 (mtm) cc_final: 0.6028 (mtm) REVERT: A5 30 LYS cc_start: 0.8970 (mtpp) cc_final: 0.8557 (mttm) REVERT: A5 37 ARG cc_start: 0.8301 (mtp85) cc_final: 0.7956 (mtp85) REVERT: A5 65 LYS cc_start: 0.9242 (ttmm) cc_final: 0.9036 (mtpp) REVERT: A6 73 ASP cc_start: 0.9324 (t0) cc_final: 0.9099 (t0) REVERT: A8 109 TYR cc_start: 0.9116 (m-80) cc_final: 0.8523 (m-80) REVERT: A9 69 LYS cc_start: 0.9011 (ptmm) cc_final: 0.8719 (pttp) REVERT: AE 109 GLU cc_start: 0.8352 (OUTLIER) cc_final: 0.7963 (mp0) REVERT: AF 165 GLU cc_start: 0.8746 (OUTLIER) cc_final: 0.7856 (pt0) REVERT: AF 186 ARG cc_start: 0.8112 (mtp85) cc_final: 0.7908 (mtt-85) REVERT: AF 195 TYR cc_start: 0.8822 (m-80) cc_final: 0.8009 (m-80) REVERT: AI 212 ASP cc_start: 0.8127 (p0) cc_final: 0.7669 (p0) REVERT: AJ 12 LEU cc_start: 0.8414 (OUTLIER) cc_final: 0.8211 (tt) REVERT: AJ 50 ASP cc_start: 0.7915 (t0) cc_final: 0.7293 (t0) REVERT: AK 49 VAL cc_start: 0.9024 (OUTLIER) cc_final: 0.8818 (m) REVERT: AK 222 MET cc_start: 0.8341 (tpp) cc_final: 0.7995 (tpt) REVERT: AK 326 GLU cc_start: 0.7646 (OUTLIER) cc_final: 0.6620 (tm-30) REVERT: AN 77 MET cc_start: 0.8477 (tpt) cc_final: 0.8095 (tpt) REVERT: AN 88 ILE cc_start: 0.9487 (mm) cc_final: 0.9262 (mm) REVERT: AN 109 TYR cc_start: 0.5660 (OUTLIER) cc_final: 0.5041 (m-80) REVERT: AN 137 GLU cc_start: 0.8566 (OUTLIER) cc_final: 0.8342 (tp30) REVERT: AN 154 GLU cc_start: 0.8966 (mt-10) cc_final: 0.8758 (mt-10) REVERT: AP 185 ASP cc_start: 0.8899 (p0) cc_final: 0.8620 (p0) REVERT: AP 186 THR cc_start: 0.9172 (OUTLIER) cc_final: 0.8888 (m) REVERT: AP 217 VAL cc_start: 0.9136 (OUTLIER) cc_final: 0.8930 (p) REVERT: AP 275 MET cc_start: 0.8784 (mmm) cc_final: 0.8546 (mmm) REVERT: AP 358 TRP cc_start: 0.8741 (OUTLIER) cc_final: 0.8133 (p90) REVERT: AQ 30 ARG cc_start: 0.6977 (mpt90) cc_final: 0.6486 (mtm180) REVERT: AQ 82 THR cc_start: 0.9232 (m) cc_final: 0.8688 (p) REVERT: AR 44 LEU cc_start: 0.7626 (tp) cc_final: 0.7413 (tp) REVERT: AR 96 LEU cc_start: 0.9352 (mt) cc_final: 0.9097 (mt) REVERT: AU 15 LEU cc_start: 0.9166 (OUTLIER) cc_final: 0.8847 (mp) REVERT: AU 37 LYS cc_start: 0.8602 (mtpt) cc_final: 0.7835 (mmtt) REVERT: AU 102 TYR cc_start: 0.9471 (m-80) cc_final: 0.9220 (m-80) REVERT: AU 194 LEU cc_start: 0.8638 (OUTLIER) cc_final: 0.8411 (tt) REVERT: AV 101 ARG cc_start: 0.8567 (ttt180) cc_final: 0.8225 (tpp80) REVERT: AV 226 MET cc_start: 0.8235 (mmt) cc_final: 0.7541 (mmt) REVERT: AW 76 LEU cc_start: 0.9228 (OUTLIER) cc_final: 0.8943 (pt) REVERT: AW 146 ASP cc_start: 0.8523 (t0) cc_final: 0.8310 (t0) REVERT: AX 62 HIS cc_start: 0.8105 (OUTLIER) cc_final: 0.7549 (m90) REVERT: AX 92 SER cc_start: 0.8998 (m) cc_final: 0.8509 (t) REVERT: AX 110 ASP cc_start: 0.8278 (t70) cc_final: 0.7989 (t70) REVERT: AX 167 MET cc_start: 0.8822 (ttm) cc_final: 0.8401 (ttp) REVERT: AY 23 ASN cc_start: 0.8605 (m-40) cc_final: 0.8208 (t0) REVERT: AY 52 ASP cc_start: 0.8791 (t0) cc_final: 0.8433 (t0) REVERT: AY 54 GLU cc_start: 0.8551 (tm-30) cc_final: 0.8269 (tm-30) REVERT: AY 86 GLU cc_start: 0.8579 (OUTLIER) cc_final: 0.8290 (pp20) REVERT: Ab 280 MET cc_start: 0.8751 (tpp) cc_final: 0.8103 (ttt) REVERT: Ab 420 GLU cc_start: 0.8724 (OUTLIER) cc_final: 0.7954 (mp0) REVERT: Ab 481 MET cc_start: 0.8717 (mmm) cc_final: 0.8412 (mmm) REVERT: Ad 58 GLN cc_start: 0.9117 (OUTLIER) cc_final: 0.8847 (tp40) REVERT: Ad 62 ASP cc_start: 0.8307 (t0) cc_final: 0.7963 (t0) REVERT: Ad 67 MET cc_start: 0.8047 (tmt) cc_final: 0.7553 (tpt) REVERT: Ad 100 ILE cc_start: 0.8576 (OUTLIER) cc_final: 0.8182 (pp) REVERT: Ad 174 PHE cc_start: 0.8000 (t80) cc_final: 0.7429 (t80) REVERT: Ad 200 ILE cc_start: 0.9352 (pp) cc_final: 0.8951 (pt) REVERT: Ad 227 ARG cc_start: 0.8583 (OUTLIER) cc_final: 0.8323 (ptp-110) REVERT: Ad 277 TYR cc_start: 0.9020 (p90) cc_final: 0.8716 (p90) REVERT: Ad 289 MET cc_start: 0.8044 (mpp) cc_final: 0.7840 (mtt) REVERT: Ae 76 LEU cc_start: 0.9229 (pp) cc_final: 0.8915 (pp) REVERT: Af 117 GLU cc_start: 0.8653 (tm-30) cc_final: 0.8411 (tt0) REVERT: Af 127 MET cc_start: 0.8379 (OUTLIER) cc_final: 0.7977 (tpt) REVERT: Af 129 THR cc_start: 0.9605 (OUTLIER) cc_final: 0.9249 (m) REVERT: Af 141 GLU cc_start: 0.8216 (pm20) cc_final: 0.7591 (pm20) REVERT: Ag 117 LEU cc_start: 0.8555 (OUTLIER) cc_final: 0.8106 (pt) REVERT: Ag 233 ASP cc_start: 0.8775 (p0) cc_final: 0.8461 (p0) REVERT: Ag 255 GLU cc_start: 0.8935 (pp20) cc_final: 0.8735 (pp20) REVERT: Aj 210 ASP cc_start: 0.7145 (OUTLIER) cc_final: 0.6541 (m-30) REVERT: Aj 259 ILE cc_start: 0.7308 (OUTLIER) cc_final: 0.6516 (pt) REVERT: Al 44 ASN cc_start: 0.8602 (m-40) cc_final: 0.8321 (m-40) REVERT: Al 45 ILE cc_start: 0.7701 (pp) cc_final: 0.7460 (pt) REVERT: Ao 133 ILE cc_start: 0.9550 (mm) cc_final: 0.9268 (mt) REVERT: Ao 151 ASP cc_start: 0.8566 (t0) cc_final: 0.8299 (t70) REVERT: Ao 240 LEU cc_start: 0.9413 (OUTLIER) cc_final: 0.8976 (mp) REVERT: Ao 242 ASP cc_start: 0.8794 (t0) cc_final: 0.8507 (t0) REVERT: Ao 243 LYS cc_start: 0.8782 (OUTLIER) cc_final: 0.8233 (mmtt) REVERT: Ap 169 MET cc_start: 0.8337 (tmm) cc_final: 0.8047 (ttt) REVERT: At 41 GLU cc_start: 0.8528 (pt0) cc_final: 0.8222 (pt0) REVERT: At 104 ARG cc_start: 0.9188 (OUTLIER) cc_final: 0.8188 (ttm110) REVERT: At 152 GLU cc_start: 0.8061 (pp20) cc_final: 0.7795 (pp20) REVERT: At 153 LEU cc_start: 0.7917 (OUTLIER) cc_final: 0.7474 (mm) REVERT: Av 53 LYS cc_start: 0.8744 (ptpt) cc_final: 0.8376 (mtmm) REVERT: Av 149 ASP cc_start: 0.8132 (m-30) cc_final: 0.7910 (m-30) REVERT: Av 156 ASP cc_start: 0.8243 (p0) cc_final: 0.8040 (p0) REVERT: Av 164 ARG cc_start: 0.8969 (OUTLIER) cc_final: 0.8683 (ptp-170) REVERT: Av 197 ARG cc_start: 0.8134 (mmm-85) cc_final: 0.7884 (tpp80) REVERT: Av 237 LYS cc_start: 0.8125 (pptt) cc_final: 0.7770 (pptt) REVERT: BA 156 ASP cc_start: 0.7946 (p0) cc_final: 0.7505 (p0) REVERT: BA 172 GLU cc_start: 0.8197 (OUTLIER) cc_final: 0.7867 (mp0) REVERT: BA 231 TYR cc_start: 0.6547 (t80) cc_final: 0.5972 (t80) REVERT: BA 357 MET cc_start: 0.8480 (mmm) cc_final: 0.8266 (mmm) REVERT: BA 510 LEU cc_start: 0.9288 (tp) cc_final: 0.9039 (tp) REVERT: BA 576 ASN cc_start: 0.8524 (OUTLIER) cc_final: 0.8295 (t0) REVERT: BA 664 HIS cc_start: 0.9549 (OUTLIER) cc_final: 0.8459 (p-80) REVERT: BB 177 MET cc_start: 0.8910 (mmm) cc_final: 0.8605 (mmm) REVERT: BB 191 GLU cc_start: 0.8847 (tp30) cc_final: 0.8486 (mm-30) REVERT: BB 445 TRP cc_start: 0.6847 (m-10) cc_final: 0.6602 (m100) REVERT: BC 115 GLN cc_start: 0.9110 (OUTLIER) cc_final: 0.8661 (pt0) REVERT: BC 126 GLU cc_start: 0.8874 (OUTLIER) cc_final: 0.8532 (pm20) REVERT: BC 210 GLN cc_start: 0.8877 (OUTLIER) cc_final: 0.8571 (pm20) REVERT: BC 233 LEU cc_start: 0.8864 (mt) cc_final: 0.7956 (pp) REVERT: BC 374 LEU cc_start: 0.8808 (OUTLIER) cc_final: 0.8402 (mp) REVERT: BC 427 LEU cc_start: 0.9013 (tp) cc_final: 0.8749 (tp) REVERT: BC 480 ILE cc_start: 0.9148 (OUTLIER) cc_final: 0.8838 (mm) REVERT: BE 139 GLU cc_start: 0.8740 (mm-30) cc_final: 0.8437 (mm-30) REVERT: BF 141 MET cc_start: 0.9136 (ptp) cc_final: 0.8553 (ptp) REVERT: BF 192 GLU cc_start: 0.8854 (OUTLIER) cc_final: 0.8455 (mt-10) REVERT: BG 65 MET cc_start: 0.8241 (mpt) cc_final: 0.7802 (mpt) REVERT: BG 177 ASP cc_start: 0.8798 (OUTLIER) cc_final: 0.8165 (t70) REVERT: BG 183 ARG cc_start: 0.6998 (OUTLIER) cc_final: 0.6631 (mmm160) REVERT: BG 189 MET cc_start: 0.8069 (mmm) cc_final: 0.7676 (mmp) REVERT: BH 159 ILE cc_start: 0.9220 (OUTLIER) cc_final: 0.8960 (mt) REVERT: BI 36 ARG cc_start: 0.8241 (tpt170) cc_final: 0.7842 (tpt170) REVERT: BI 108 GLU cc_start: 0.8232 (pp20) cc_final: 0.7980 (pp20) REVERT: BI 270 ILE cc_start: 0.9526 (OUTLIER) cc_final: 0.9232 (pp) REVERT: BI 319 ARG cc_start: 0.8116 (OUTLIER) cc_final: 0.7752 (tpt-90) REVERT: BJ 194 SER cc_start: 0.8191 (OUTLIER) cc_final: 0.7226 (p) REVERT: BJ 277 GLN cc_start: 0.8417 (mt0) cc_final: 0.8079 (mt0) REVERT: BK 113 CYS cc_start: 0.8284 (p) cc_final: 0.7860 (p) REVERT: BK 141 ILE cc_start: 0.7203 (OUTLIER) cc_final: 0.6631 (pt) REVERT: BK 198 ASP cc_start: 0.8690 (t0) cc_final: 0.8389 (m-30) REVERT: BK 203 GLU cc_start: 0.8293 (mp0) cc_final: 0.8013 (pt0) REVERT: BK 224 MET cc_start: 0.8096 (OUTLIER) cc_final: 0.6938 (ppp) REVERT: BK 291 TYR cc_start: 0.8804 (t80) cc_final: 0.8580 (t80) REVERT: BK 366 MET cc_start: 0.8750 (mtp) cc_final: 0.8423 (mtp) REVERT: BK 369 GLU cc_start: 0.9004 (tp30) cc_final: 0.8736 (tp30) REVERT: BL 53 ARG cc_start: 0.8768 (ttt-90) cc_final: 0.8463 (ttt-90) REVERT: BM 67 LEU cc_start: 0.9495 (mp) cc_final: 0.9225 (mt) REVERT: BN 11 SER cc_start: 0.8569 (p) cc_final: 0.8158 (t) REVERT: BN 25 LYS cc_start: 0.7742 (pttm) cc_final: 0.7480 (pttm) REVERT: BN 33 ARG cc_start: 0.7823 (ttp80) cc_final: 0.7566 (mtp-110) REVERT: BN 48 THR cc_start: 0.5735 (OUTLIER) cc_final: 0.5380 (p) REVERT: BN 90 LEU cc_start: 0.8618 (OUTLIER) cc_final: 0.8296 (mt) REVERT: BN 98 GLU cc_start: 0.8710 (mt-10) cc_final: 0.8478 (mm-30) REVERT: BO 107 LEU cc_start: 0.7838 (OUTLIER) cc_final: 0.7484 (mp) REVERT: BO 120 LEU cc_start: 0.9175 (OUTLIER) cc_final: 0.8859 (mt) REVERT: BO 122 GLN cc_start: 0.8662 (tp40) cc_final: 0.8118 (tp40) REVERT: BR 29 LEU cc_start: 0.8623 (tp) cc_final: 0.8322 (tp) REVERT: BR 75 ASP cc_start: 0.8270 (t0) cc_final: 0.7989 (t0) REVERT: BR 111 PHE cc_start: 0.8728 (OUTLIER) cc_final: 0.6577 (t80) REVERT: BR 143 ILE cc_start: 0.9437 (OUTLIER) cc_final: 0.8984 (pp) REVERT: BR 179 ILE cc_start: 0.9024 (OUTLIER) cc_final: 0.8461 (mm) REVERT: BR 185 ASP cc_start: 0.9031 (p0) cc_final: 0.8636 (p0) REVERT: BT 91 VAL cc_start: 0.9405 (p) cc_final: 0.9052 (p) REVERT: BU 104 GLU cc_start: 0.7753 (OUTLIER) cc_final: 0.6944 (pt0) REVERT: BV 65 LEU cc_start: 0.8778 (mt) cc_final: 0.8380 (mt) REVERT: BV 167 GLN cc_start: 0.8754 (OUTLIER) cc_final: 0.7628 (mp10) REVERT: BW 130 ASP cc_start: 0.8889 (p0) cc_final: 0.8436 (p0) REVERT: BX 173 HIS cc_start: 0.7705 (OUTLIER) cc_final: 0.7379 (p-80) REVERT: BZ 165 GLU cc_start: 0.7965 (tp30) cc_final: 0.7747 (tp30) REVERT: Ba 15 PHE cc_start: 0.5773 (OUTLIER) cc_final: 0.4463 (m-80) REVERT: Ba 125 ARG cc_start: 0.9022 (mtm-85) cc_final: 0.8796 (ttp-110) REVERT: Ba 138 GLU cc_start: 0.8797 (tt0) cc_final: 0.8502 (tt0) REVERT: Bc 29 ARG cc_start: 0.8814 (ttt90) cc_final: 0.8398 (ttt90) REVERT: Bd 38 TYR cc_start: 0.8805 (t80) cc_final: 0.8515 (t80) REVERT: Bf 111 SER cc_start: 0.9073 (t) cc_final: 0.8860 (m) REVERT: Bh 9 CYS cc_start: 0.7170 (OUTLIER) cc_final: 0.6963 (p) REVERT: Bh 37 GLN cc_start: 0.8111 (OUTLIER) cc_final: 0.7743 (pt0) outliers start: 595 outliers final: 380 residues processed: 2423 average time/residue: 1.1400 time to fit residues: 4793.5964 Evaluate side-chains 2349 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 444 poor density : 1905 time to evaluate : 10.821 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A0 residue 31 LEU Chi-restraints excluded: chain A0 residue 38 THR Chi-restraints excluded: chain A0 residue 68 ASN Chi-restraints excluded: chain A0 residue 121 GLN Chi-restraints excluded: chain A0 residue 139 GLU Chi-restraints excluded: chain A0 residue 143 LEU Chi-restraints excluded: chain A0 residue 147 ASP Chi-restraints excluded: chain A1 residue 42 TRP Chi-restraints excluded: chain A1 residue 50 ASN Chi-restraints excluded: chain A1 residue 53 SER Chi-restraints excluded: chain A1 residue 58 SER Chi-restraints excluded: chain A1 residue 62 GLN Chi-restraints excluded: chain A1 residue 95 VAL Chi-restraints excluded: chain A1 residue 114 LEU Chi-restraints excluded: chain A1 residue 118 VAL Chi-restraints excluded: chain A1 residue 154 GLU Chi-restraints excluded: chain A1 residue 166 GLU Chi-restraints excluded: chain A1 residue 201 LEU Chi-restraints excluded: chain A1 residue 206 ILE Chi-restraints excluded: chain A2 residue 17 VAL Chi-restraints excluded: chain A2 residue 289 GLN Chi-restraints excluded: chain A2 residue 298 LEU Chi-restraints excluded: chain A2 residue 350 VAL Chi-restraints excluded: chain A2 residue 390 VAL Chi-restraints excluded: chain A2 residue 412 ASN Chi-restraints excluded: chain A2 residue 415 ASN Chi-restraints excluded: chain A2 residue 460 ASP Chi-restraints excluded: chain A2 residue 468 VAL Chi-restraints excluded: chain A3 residue 62 VAL Chi-restraints excluded: chain A3 residue 65 ILE Chi-restraints excluded: chain A3 residue 122 ASP Chi-restraints excluded: chain A3 residue 140 ASP Chi-restraints excluded: chain A3 residue 152 VAL Chi-restraints excluded: chain A3 residue 164 MET Chi-restraints excluded: chain A3 residue 172 MET Chi-restraints excluded: chain A3 residue 193 SER Chi-restraints excluded: chain A4 residue 9 VAL Chi-restraints excluded: chain A4 residue 39 ILE Chi-restraints excluded: chain A4 residue 84 ILE Chi-restraints excluded: chain A4 residue 104 THR Chi-restraints excluded: chain A4 residue 118 LEU Chi-restraints excluded: chain A4 residue 134 THR Chi-restraints excluded: chain A4 residue 142 VAL Chi-restraints excluded: chain A4 residue 165 VAL Chi-restraints excluded: chain A5 residue 34 GLN Chi-restraints excluded: chain A5 residue 39 VAL Chi-restraints excluded: chain A5 residue 49 LEU Chi-restraints excluded: chain A6 residue 57 THR Chi-restraints excluded: chain A6 residue 87 ILE Chi-restraints excluded: chain A6 residue 88 LYS Chi-restraints excluded: chain A8 residue 44 CYS Chi-restraints excluded: chain A8 residue 50 LYS Chi-restraints excluded: chain A8 residue 54 VAL Chi-restraints excluded: chain A8 residue 84 VAL Chi-restraints excluded: chain A8 residue 96 ARG Chi-restraints excluded: chain A8 residue 97 VAL Chi-restraints excluded: chain A8 residue 107 ARG Chi-restraints excluded: chain A8 residue 152 SER Chi-restraints excluded: chain A8 residue 153 SER Chi-restraints excluded: chain A8 residue 154 ILE Chi-restraints excluded: chain A8 residue 155 GLU Chi-restraints excluded: chain AE residue 109 GLU Chi-restraints excluded: chain AE residue 117 ASP Chi-restraints excluded: chain AE residue 159 ASP Chi-restraints excluded: chain AE residue 175 THR Chi-restraints excluded: chain AE residue 192 VAL Chi-restraints excluded: chain AE residue 210 VAL Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AE residue 246 ILE Chi-restraints excluded: chain AE residue 343 ILE Chi-restraints excluded: chain AE residue 364 ILE Chi-restraints excluded: chain AE residue 379 CYS Chi-restraints excluded: chain AF residue 99 THR Chi-restraints excluded: chain AF residue 141 VAL Chi-restraints excluded: chain AF residue 165 GLU Chi-restraints excluded: chain AF residue 182 MET Chi-restraints excluded: chain AF residue 196 THR Chi-restraints excluded: chain AF residue 205 LYS Chi-restraints excluded: chain AF residue 216 VAL Chi-restraints excluded: chain AF residue 259 MET Chi-restraints excluded: chain AF residue 309 ASP Chi-restraints excluded: chain AF residue 339 ASN Chi-restraints excluded: chain AF residue 416 TYR Chi-restraints excluded: chain AI residue 22 VAL Chi-restraints excluded: chain AI residue 158 THR Chi-restraints excluded: chain AI residue 200 LYS Chi-restraints excluded: chain AI residue 203 ILE Chi-restraints excluded: chain AJ residue 12 LEU Chi-restraints excluded: chain AJ residue 18 THR Chi-restraints excluded: chain AJ residue 39 GLU Chi-restraints excluded: chain AJ residue 61 VAL Chi-restraints excluded: chain AJ residue 90 CYS Chi-restraints excluded: chain AK residue 31 VAL Chi-restraints excluded: chain AK residue 37 ASP Chi-restraints excluded: chain AK residue 49 VAL Chi-restraints excluded: chain AK residue 115 THR Chi-restraints excluded: chain AK residue 295 ARG Chi-restraints excluded: chain AK residue 300 ASP Chi-restraints excluded: chain AK residue 326 GLU Chi-restraints excluded: chain AK residue 336 THR Chi-restraints excluded: chain AN residue 109 TYR Chi-restraints excluded: chain AN residue 116 ILE Chi-restraints excluded: chain AN residue 137 GLU Chi-restraints excluded: chain AN residue 143 VAL Chi-restraints excluded: chain AN residue 162 SER Chi-restraints excluded: chain AP residue 31 ILE Chi-restraints excluded: chain AP residue 34 LEU Chi-restraints excluded: chain AP residue 45 ARG Chi-restraints excluded: chain AP residue 46 ASN Chi-restraints excluded: chain AP residue 52 THR Chi-restraints excluded: chain AP residue 65 VAL Chi-restraints excluded: chain AP residue 100 THR Chi-restraints excluded: chain AP residue 136 VAL Chi-restraints excluded: chain AP residue 157 VAL Chi-restraints excluded: chain AP residue 186 THR Chi-restraints excluded: chain AP residue 209 ARG Chi-restraints excluded: chain AP residue 217 VAL Chi-restraints excluded: chain AP residue 232 ILE Chi-restraints excluded: chain AP residue 255 VAL Chi-restraints excluded: chain AP residue 276 ASP Chi-restraints excluded: chain AP residue 347 LEU Chi-restraints excluded: chain AP residue 358 TRP Chi-restraints excluded: chain AQ residue 55 PHE Chi-restraints excluded: chain AQ residue 59 THR Chi-restraints excluded: chain AQ residue 117 THR Chi-restraints excluded: chain AQ residue 153 VAL Chi-restraints excluded: chain AR residue 94 ARG Chi-restraints excluded: chain AR residue 147 THR Chi-restraints excluded: chain AR residue 158 VAL Chi-restraints excluded: chain AR residue 186 PHE Chi-restraints excluded: chain AR residue 207 MET Chi-restraints excluded: chain AR residue 214 SER Chi-restraints excluded: chain AU residue 15 LEU Chi-restraints excluded: chain AU residue 45 THR Chi-restraints excluded: chain AU residue 136 LEU Chi-restraints excluded: chain AU residue 185 SER Chi-restraints excluded: chain AU residue 189 ASN Chi-restraints excluded: chain AU residue 192 ASN Chi-restraints excluded: chain AU residue 194 LEU Chi-restraints excluded: chain AU residue 200 GLU Chi-restraints excluded: chain AV residue 91 VAL Chi-restraints excluded: chain AV residue 224 GLU Chi-restraints excluded: chain AV residue 234 ASP Chi-restraints excluded: chain AW residue 75 GLN Chi-restraints excluded: chain AW residue 76 LEU Chi-restraints excluded: chain AW residue 84 ARG Chi-restraints excluded: chain AW residue 133 LEU Chi-restraints excluded: chain AW residue 138 VAL Chi-restraints excluded: chain AW residue 149 ILE Chi-restraints excluded: chain AW residue 181 MET Chi-restraints excluded: chain AW residue 254 MET Chi-restraints excluded: chain AW residue 273 ILE Chi-restraints excluded: chain AX residue 62 HIS Chi-restraints excluded: chain AX residue 98 ILE Chi-restraints excluded: chain AY residue 46 GLU Chi-restraints excluded: chain AY residue 58 LEU Chi-restraints excluded: chain AY residue 86 GLU Chi-restraints excluded: chain AY residue 206 MET Chi-restraints excluded: chain AY residue 225 VAL Chi-restraints excluded: chain AY residue 256 LEU Chi-restraints excluded: chain Ab residue 56 ARG Chi-restraints excluded: chain Ab residue 74 ASP Chi-restraints excluded: chain Ab residue 76 MET Chi-restraints excluded: chain Ab residue 167 VAL Chi-restraints excluded: chain Ab residue 192 VAL Chi-restraints excluded: chain Ab residue 253 ILE Chi-restraints excluded: chain Ab residue 341 THR Chi-restraints excluded: chain Ab residue 347 MET Chi-restraints excluded: chain Ab residue 355 VAL Chi-restraints excluded: chain Ab residue 385 ILE Chi-restraints excluded: chain Ab residue 420 GLU Chi-restraints excluded: chain Ab residue 425 ARG Chi-restraints excluded: chain Ab residue 461 ASP Chi-restraints excluded: chain Ab residue 479 THR Chi-restraints excluded: chain Ad residue 58 GLN Chi-restraints excluded: chain Ad residue 100 ILE Chi-restraints excluded: chain Ad residue 123 ASN Chi-restraints excluded: chain Ad residue 151 GLN Chi-restraints excluded: chain Ad residue 157 VAL Chi-restraints excluded: chain Ad residue 173 SER Chi-restraints excluded: chain Ad residue 227 ARG Chi-restraints excluded: chain Ae residue 74 SER Chi-restraints excluded: chain Ae residue 100 HIS Chi-restraints excluded: chain Ae residue 117 SER Chi-restraints excluded: chain Ae residue 127 CYS Chi-restraints excluded: chain Ae residue 140 ILE Chi-restraints excluded: chain Ae residue 161 LEU Chi-restraints excluded: chain Af residue 72 ASP Chi-restraints excluded: chain Af residue 127 MET Chi-restraints excluded: chain Af residue 128 ASP Chi-restraints excluded: chain Af residue 129 THR Chi-restraints excluded: chain Af residue 136 GLN Chi-restraints excluded: chain Af residue 146 ASN Chi-restraints excluded: chain Af residue 161 VAL Chi-restraints excluded: chain Af residue 173 VAL Chi-restraints excluded: chain Ag residue 117 LEU Chi-restraints excluded: chain Ag residue 134 ARG Chi-restraints excluded: chain Ag residue 209 LEU Chi-restraints excluded: chain Aj residue 80 SER Chi-restraints excluded: chain Aj residue 103 ASN Chi-restraints excluded: chain Aj residue 210 ASP Chi-restraints excluded: chain Aj residue 259 ILE Chi-restraints excluded: chain Al residue 62 VAL Chi-restraints excluded: chain Al residue 77 ASP Chi-restraints excluded: chain Al residue 93 ASP Chi-restraints excluded: chain Al residue 119 VAL Chi-restraints excluded: chain Al residue 179 GLU Chi-restraints excluded: chain Al residue 208 VAL Chi-restraints excluded: chain Ao residue 27 ASP Chi-restraints excluded: chain Ao residue 49 GLU Chi-restraints excluded: chain Ao residue 87 GLU Chi-restraints excluded: chain Ao residue 90 ASP Chi-restraints excluded: chain Ao residue 136 THR Chi-restraints excluded: chain Ao residue 240 LEU Chi-restraints excluded: chain Ao residue 243 LYS Chi-restraints excluded: chain Ap residue 39 LYS Chi-restraints excluded: chain Ap residue 101 THR Chi-restraints excluded: chain Ap residue 154 HIS Chi-restraints excluded: chain Ap residue 155 ILE Chi-restraints excluded: chain Ap residue 278 ASN Chi-restraints excluded: chain Ap residue 291 VAL Chi-restraints excluded: chain Ap residue 292 VAL Chi-restraints excluded: chain At residue 20 HIS Chi-restraints excluded: chain At residue 42 GLU Chi-restraints excluded: chain At residue 104 ARG Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain At residue 144 VAL Chi-restraints excluded: chain At residue 153 LEU Chi-restraints excluded: chain Av residue 37 MET Chi-restraints excluded: chain Av residue 164 ARG Chi-restraints excluded: chain Av residue 177 LEU Chi-restraints excluded: chain Av residue 189 GLU Chi-restraints excluded: chain Av residue 200 GLN Chi-restraints excluded: chain Av residue 210 LEU Chi-restraints excluded: chain Av residue 216 SER Chi-restraints excluded: chain Av residue 224 THR Chi-restraints excluded: chain Av residue 225 SER Chi-restraints excluded: chain Av residue 228 ASP Chi-restraints excluded: chain BA residue 133 THR Chi-restraints excluded: chain BA residue 151 ASP Chi-restraints excluded: chain BA residue 172 GLU Chi-restraints excluded: chain BA residue 190 THR Chi-restraints excluded: chain BA residue 212 VAL Chi-restraints excluded: chain BA residue 266 LEU Chi-restraints excluded: chain BA residue 330 ASP Chi-restraints excluded: chain BA residue 336 THR Chi-restraints excluded: chain BA residue 340 LEU Chi-restraints excluded: chain BA residue 401 THR Chi-restraints excluded: chain BA residue 576 ASN Chi-restraints excluded: chain BA residue 664 HIS Chi-restraints excluded: chain BA residue 689 LEU Chi-restraints excluded: chain BA residue 756 CYS Chi-restraints excluded: chain BA residue 757 THR Chi-restraints excluded: chain BB residue 75 MET Chi-restraints excluded: chain BB residue 105 LEU Chi-restraints excluded: chain BB residue 117 LEU Chi-restraints excluded: chain BB residue 124 GLU Chi-restraints excluded: chain BB residue 128 HIS Chi-restraints excluded: chain BB residue 135 TYR Chi-restraints excluded: chain BB residue 187 GLU Chi-restraints excluded: chain BB residue 210 THR Chi-restraints excluded: chain BB residue 230 THR Chi-restraints excluded: chain BB residue 243 ILE Chi-restraints excluded: chain BB residue 252 ASP Chi-restraints excluded: chain BB residue 255 LEU Chi-restraints excluded: chain BB residue 395 GLU Chi-restraints excluded: chain BB residue 422 MET Chi-restraints excluded: chain BC residue 115 GLN Chi-restraints excluded: chain BC residue 126 GLU Chi-restraints excluded: chain BC residue 210 GLN Chi-restraints excluded: chain BC residue 243 VAL Chi-restraints excluded: chain BC residue 309 PHE Chi-restraints excluded: chain BC residue 362 VAL Chi-restraints excluded: chain BC residue 364 MET Chi-restraints excluded: chain BC residue 374 LEU Chi-restraints excluded: chain BC residue 392 VAL Chi-restraints excluded: chain BC residue 461 ASP Chi-restraints excluded: chain BC residue 480 ILE Chi-restraints excluded: chain BC residue 493 GLU Chi-restraints excluded: chain BC residue 501 CYS Chi-restraints excluded: chain BC residue 522 LEU Chi-restraints excluded: chain BE residue 34 LEU Chi-restraints excluded: chain BE residue 54 LEU Chi-restraints excluded: chain BE residue 63 VAL Chi-restraints excluded: chain BE residue 91 ILE Chi-restraints excluded: chain BE residue 95 LEU Chi-restraints excluded: chain BE residue 114 GLU Chi-restraints excluded: chain BE residue 264 ASP Chi-restraints excluded: chain BE residue 266 LEU Chi-restraints excluded: chain BE residue 348 VAL Chi-restraints excluded: chain BE residue 359 LYS Chi-restraints excluded: chain BE residue 442 THR Chi-restraints excluded: chain BF residue 181 THR Chi-restraints excluded: chain BF residue 186 SER Chi-restraints excluded: chain BF residue 192 GLU Chi-restraints excluded: chain BF residue 213 LEU Chi-restraints excluded: chain BF residue 239 VAL Chi-restraints excluded: chain BF residue 240 VAL Chi-restraints excluded: chain BF residue 309 VAL Chi-restraints excluded: chain BF residue 345 LEU Chi-restraints excluded: chain BF residue 350 THR Chi-restraints excluded: chain BF residue 386 VAL Chi-restraints excluded: chain BG residue 55 SER Chi-restraints excluded: chain BG residue 77 ILE Chi-restraints excluded: chain BG residue 134 CYS Chi-restraints excluded: chain BG residue 144 TRP Chi-restraints excluded: chain BG residue 148 LEU Chi-restraints excluded: chain BG residue 149 THR Chi-restraints excluded: chain BG residue 152 TYR Chi-restraints excluded: chain BG residue 177 ASP Chi-restraints excluded: chain BG residue 183 ARG Chi-restraints excluded: chain BG residue 259 VAL Chi-restraints excluded: chain BG residue 295 ARG Chi-restraints excluded: chain BH residue 71 LYS Chi-restraints excluded: chain BH residue 102 ASN Chi-restraints excluded: chain BH residue 119 VAL Chi-restraints excluded: chain BH residue 120 LYS Chi-restraints excluded: chain BH residue 146 GLU Chi-restraints excluded: chain BH residue 159 ILE Chi-restraints excluded: chain BH residue 173 LEU Chi-restraints excluded: chain BH residue 255 PHE Chi-restraints excluded: chain BH residue 257 ASP Chi-restraints excluded: chain BI residue 84 LEU Chi-restraints excluded: chain BI residue 140 PHE Chi-restraints excluded: chain BI residue 151 MET Chi-restraints excluded: chain BI residue 192 THR Chi-restraints excluded: chain BI residue 219 ASP Chi-restraints excluded: chain BI residue 270 ILE Chi-restraints excluded: chain BI residue 319 ARG Chi-restraints excluded: chain BJ residue 194 SER Chi-restraints excluded: chain BJ residue 258 HIS Chi-restraints excluded: chain BJ residue 287 SER Chi-restraints excluded: chain BJ residue 301 ASP Chi-restraints excluded: chain BK residue 134 SER Chi-restraints excluded: chain BK residue 141 ILE Chi-restraints excluded: chain BK residue 224 MET Chi-restraints excluded: chain BK residue 300 TRP Chi-restraints excluded: chain BK residue 302 VAL Chi-restraints excluded: chain BK residue 349 VAL Chi-restraints excluded: chain BL residue 43 GLU Chi-restraints excluded: chain BL residue 50 HIS Chi-restraints excluded: chain BL residue 90 SER Chi-restraints excluded: chain BL residue 123 LEU Chi-restraints excluded: chain BL residue 237 ASN Chi-restraints excluded: chain BL residue 257 ILE Chi-restraints excluded: chain BL residue 291 LEU Chi-restraints excluded: chain BM residue 49 ASP Chi-restraints excluded: chain BM residue 106 ASN Chi-restraints excluded: chain BM residue 133 MET Chi-restraints excluded: chain BM residue 216 HIS Chi-restraints excluded: chain BM residue 241 MET Chi-restraints excluded: chain BM residue 256 LYS Chi-restraints excluded: chain BN residue 48 THR Chi-restraints excluded: chain BN residue 55 VAL Chi-restraints excluded: chain BN residue 70 HIS Chi-restraints excluded: chain BN residue 74 GLU Chi-restraints excluded: chain BN residue 90 LEU Chi-restraints excluded: chain BN residue 177 ARG Chi-restraints excluded: chain BN residue 180 GLU Chi-restraints excluded: chain BO residue 79 VAL Chi-restraints excluded: chain BO residue 88 ARG Chi-restraints excluded: chain BO residue 106 GLU Chi-restraints excluded: chain BO residue 107 LEU Chi-restraints excluded: chain BO residue 117 LEU Chi-restraints excluded: chain BO residue 120 LEU Chi-restraints excluded: chain BP residue 39 LEU Chi-restraints excluded: chain BP residue 57 CYS Chi-restraints excluded: chain BP residue 60 HIS Chi-restraints excluded: chain BP residue 72 GLN Chi-restraints excluded: chain BP residue 176 THR Chi-restraints excluded: chain BP residue 224 VAL Chi-restraints excluded: chain BQ residue 101 ASP Chi-restraints excluded: chain BQ residue 115 ASP Chi-restraints excluded: chain BQ residue 202 LEU Chi-restraints excluded: chain BQ residue 218 MET Chi-restraints excluded: chain BR residue 19 TYR Chi-restraints excluded: chain BR residue 38 GLU Chi-restraints excluded: chain BR residue 41 LEU Chi-restraints excluded: chain BR residue 49 LYS Chi-restraints excluded: chain BR residue 84 ASN Chi-restraints excluded: chain BR residue 110 LEU Chi-restraints excluded: chain BR residue 111 PHE Chi-restraints excluded: chain BR residue 143 ILE Chi-restraints excluded: chain BR residue 176 GLU Chi-restraints excluded: chain BR residue 179 ILE Chi-restraints excluded: chain BS residue 31 ASP Chi-restraints excluded: chain BS residue 32 ARG Chi-restraints excluded: chain BS residue 66 ILE Chi-restraints excluded: chain BS residue 99 VAL Chi-restraints excluded: chain BS residue 108 THR Chi-restraints excluded: chain BT residue 31 LYS Chi-restraints excluded: chain BT residue 89 VAL Chi-restraints excluded: chain BU residue 104 GLU Chi-restraints excluded: chain BU residue 114 THR Chi-restraints excluded: chain BU residue 129 THR Chi-restraints excluded: chain BU residue 141 GLU Chi-restraints excluded: chain BV residue 28 ASP Chi-restraints excluded: chain BV residue 127 SER Chi-restraints excluded: chain BV residue 154 ARG Chi-restraints excluded: chain BV residue 167 GLN Chi-restraints excluded: chain BW residue 7 CYS Chi-restraints excluded: chain BW residue 76 GLU Chi-restraints excluded: chain BW residue 122 SER Chi-restraints excluded: chain BW residue 125 CYS Chi-restraints excluded: chain BW residue 149 ASN Chi-restraints excluded: chain BW residue 174 ILE Chi-restraints excluded: chain BW residue 175 THR Chi-restraints excluded: chain BX residue 67 VAL Chi-restraints excluded: chain BX residue 68 ASP Chi-restraints excluded: chain BX residue 141 ILE Chi-restraints excluded: chain BX residue 149 VAL Chi-restraints excluded: chain BX residue 170 LEU Chi-restraints excluded: chain BX residue 171 THR Chi-restraints excluded: chain BX residue 173 HIS Chi-restraints excluded: chain BY residue 129 ASP Chi-restraints excluded: chain BY residue 156 SER Chi-restraints excluded: chain BZ residue 21 ILE Chi-restraints excluded: chain BZ residue 97 LEU Chi-restraints excluded: chain BZ residue 149 THR Chi-restraints excluded: chain Ba residue 15 PHE Chi-restraints excluded: chain Ba residue 108 CYS Chi-restraints excluded: chain Ba residue 110 VAL Chi-restraints excluded: chain Ba residue 113 VAL Chi-restraints excluded: chain Bb residue 44 HIS Chi-restraints excluded: chain Bb residue 53 ARG Chi-restraints excluded: chain Bb residue 66 GLU Chi-restraints excluded: chain Bb residue 92 LEU Chi-restraints excluded: chain Bb residue 112 LEU Chi-restraints excluded: chain Bc residue 82 GLU Chi-restraints excluded: chain Bd residue 3 ASP Chi-restraints excluded: chain Bd residue 69 LEU Chi-restraints excluded: chain Bd residue 102 LEU Chi-restraints excluded: chain Be residue 33 ILE Chi-restraints excluded: chain Be residue 77 ASP Chi-restraints excluded: chain Be residue 96 LEU Chi-restraints excluded: chain Bf residue 96 ASP Chi-restraints excluded: chain Bf residue 105 VAL Chi-restraints excluded: chain Bh residue 3 LEU Chi-restraints excluded: chain Bh residue 9 CYS Chi-restraints excluded: chain Bh residue 18 SER Chi-restraints excluded: chain Bh residue 32 CYS Chi-restraints excluded: chain Bh residue 37 GLN Chi-restraints excluded: chain Bh residue 45 SER Chi-restraints excluded: chain Bh residue 53 MET Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1547 random chunks: chunk 503 optimal weight: 1.9990 chunk 1346 optimal weight: 10.0000 chunk 295 optimal weight: 3.9990 chunk 877 optimal weight: 4.9990 chunk 369 optimal weight: 10.0000 chunk 1496 optimal weight: 6.9990 chunk 1242 optimal weight: 9.9990 chunk 693 optimal weight: 6.9990 chunk 124 optimal weight: 10.0000 chunk 495 optimal weight: 8.9990 chunk 785 optimal weight: 10.0000 overall best weight: 4.9990 ------------------------------------------------------------------------------- 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 ** 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 156 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 354 HIS ** AF 265 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AF 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 18 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 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AN 106 GLN AP 131 ASN AR 200 GLN ** AR 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AV 86 ASN ** AV 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AX 162 GLN ** AY 64 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AY 269 GLN Ab 84 ASN ** Ab 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 221 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ae 56 ASN ** Ae 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Af 106 GLN Af 142 ASN Af 146 ASN ** Aj 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aj 275 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 ** Ap 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 278 ASN ** Av 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Av 235 ASN ** BA 714 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BA 762 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BB 82 HIS ** BC 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 108 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** BE 12 GLN BG 35 GLN ** BG 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BG 343 ASN BH 102 ASN ** BH 122 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BH 134 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BJ 229 GLN BJ 312 GLN ** BL 226 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 82 GLN BP 214 ASN BR 114 GLN BT 55 ASN ** BU 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 81 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** ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bc 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 65 ASN ** Bd 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 97 GLN Bg 77 GLN Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8221 moved from start: 0.4094 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.133 138322 Z= 0.512 Angle : 0.759 11.687 190159 Z= 0.389 Chirality : 0.049 0.296 20850 Planarity : 0.006 0.101 22624 Dihedral : 15.920 176.948 26223 Min Nonbonded Distance : 1.862 Molprobity Statistics. All-atom Clashscore : 14.62 Ramachandran Plot: Outliers : 0.11 % Allowed : 6.26 % Favored : 93.64 % Rotamer: Outliers : 5.64 % Allowed : 17.94 % Favored : 76.42 % 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: 0.33 (0.07), residues: 5924 sheet: -0.61 (0.15), residues: 1174 loop : -1.13 (0.07), residues: 7562 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRPBL 104 HIS 0.013 0.002 HISBd 77 PHE 0.031 0.003 PHEAR 186 TYR 0.031 0.002 TYRBO 129 ARG 0.011 0.001 ARGBh 28 *********************** 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 2574 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 691 poor density : 1883 time to evaluate : 10.062 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: A0 43 PHE cc_start: 0.8599 (OUTLIER) cc_final: 0.8320 (m-10) REVERT: A0 73 ASP cc_start: 0.8714 (t0) cc_final: 0.8408 (t0) REVERT: A0 75 ASN cc_start: 0.8259 (OUTLIER) cc_final: 0.7881 (p0) REVERT: A1 61 THR cc_start: 0.9245 (OUTLIER) cc_final: 0.8852 (p) REVERT: A1 97 ARG cc_start: 0.8450 (pmm-80) cc_final: 0.8082 (ptp90) REVERT: A1 207 ASP cc_start: 0.7239 (p0) cc_final: 0.6885 (p0) REVERT: A2 66 GLU cc_start: 0.8157 (tt0) cc_final: 0.7813 (tp30) REVERT: A2 189 GLU cc_start: 0.8578 (OUTLIER) cc_final: 0.8081 (tt0) REVERT: A2 196 MET cc_start: 0.8643 (tpp) cc_final: 0.8355 (tpp) REVERT: A2 289 GLN cc_start: 0.9307 (OUTLIER) cc_final: 0.8426 (tp40) REVERT: A2 415 ASN cc_start: 0.8513 (OUTLIER) cc_final: 0.8150 (m110) REVERT: A2 470 ASP cc_start: 0.8907 (p0) cc_final: 0.8620 (p0) REVERT: A3 65 ILE cc_start: 0.9178 (mt) cc_final: 0.8882 (pt) REVERT: A3 95 GLN cc_start: 0.8955 (mt0) cc_final: 0.8531 (mt0) REVERT: A3 122 ASP cc_start: 0.8650 (OUTLIER) cc_final: 0.8225 (p0) REVERT: A3 140 ASP cc_start: 0.9092 (OUTLIER) cc_final: 0.8772 (p0) REVERT: A3 178 LEU cc_start: 0.9605 (OUTLIER) cc_final: 0.9261 (mp) REVERT: A4 93 ARG cc_start: 0.8240 (ptp90) cc_final: 0.7937 (mtt90) REVERT: A5 30 LYS cc_start: 0.9012 (mtpp) cc_final: 0.8552 (mttm) REVERT: A5 31 ASN cc_start: 0.8746 (p0) cc_final: 0.7753 (p0) REVERT: A5 34 GLN cc_start: 0.8671 (OUTLIER) cc_final: 0.7787 (mp10) REVERT: A5 37 ARG cc_start: 0.8406 (mtp85) cc_final: 0.8089 (mtp85) REVERT: A5 50 LYS cc_start: 0.8449 (tppt) cc_final: 0.8222 (tptm) REVERT: A8 45 GLU cc_start: 0.9215 (tm-30) cc_final: 0.8865 (tm-30) REVERT: A8 109 TYR cc_start: 0.9117 (m-80) cc_final: 0.8435 (m-80) REVERT: AE 338 ARG cc_start: 0.9118 (OUTLIER) cc_final: 0.8069 (ttt90) REVERT: AF 186 ARG cc_start: 0.8207 (mtp85) cc_final: 0.7790 (mtt90) REVERT: AF 195 TYR cc_start: 0.8829 (m-80) cc_final: 0.8020 (m-80) REVERT: AI 212 ASP cc_start: 0.8245 (p0) cc_final: 0.7519 (p0) REVERT: AJ 50 ASP cc_start: 0.7886 (t0) cc_final: 0.7598 (t0) REVERT: AK 222 MET cc_start: 0.8378 (tpp) cc_final: 0.7971 (tpt) REVERT: AK 326 GLU cc_start: 0.7742 (OUTLIER) cc_final: 0.6772 (tm-30) REVERT: AN 35 GLN cc_start: 0.8943 (OUTLIER) cc_final: 0.6751 (tp40) REVERT: AN 63 GLN cc_start: 0.8693 (mm-40) cc_final: 0.8462 (mm-40) REVERT: AN 88 ILE cc_start: 0.9571 (mm) cc_final: 0.9285 (mt) REVERT: AN 109 TYR cc_start: 0.5690 (OUTLIER) cc_final: 0.5075 (m-80) REVERT: AN 137 GLU cc_start: 0.8647 (OUTLIER) cc_final: 0.8432 (tp30) REVERT: AN 154 GLU cc_start: 0.9016 (mt-10) cc_final: 0.8799 (mt-10) REVERT: AP 132 ASP cc_start: 0.8578 (m-30) cc_final: 0.8083 (m-30) REVERT: AP 186 THR cc_start: 0.9274 (OUTLIER) cc_final: 0.9018 (m) REVERT: AP 217 VAL cc_start: 0.9147 (OUTLIER) cc_final: 0.8904 (p) REVERT: AP 275 MET cc_start: 0.8945 (mmm) cc_final: 0.8434 (mmm) REVERT: AP 277 GLN cc_start: 0.8511 (OUTLIER) cc_final: 0.8108 (mt0) REVERT: AP 358 TRP cc_start: 0.8794 (OUTLIER) cc_final: 0.8305 (p90) REVERT: AQ 30 ARG cc_start: 0.7134 (mpt90) cc_final: 0.6657 (mtm180) REVERT: AQ 57 MET cc_start: 0.8708 (mmt) cc_final: 0.8425 (mmt) REVERT: AQ 82 THR cc_start: 0.9135 (m) cc_final: 0.8539 (p) REVERT: AQ 123 GLU cc_start: 0.8356 (mt-10) cc_final: 0.7909 (mt-10) REVERT: AR 44 LEU cc_start: 0.7853 (tp) cc_final: 0.7512 (tp) REVERT: AR 96 LEU cc_start: 0.9371 (mt) cc_final: 0.9017 (mt) REVERT: AR 130 ASP cc_start: 0.8227 (m-30) cc_final: 0.7994 (m-30) REVERT: AR 253 LYS cc_start: 0.8748 (ptmm) cc_final: 0.8457 (tmmt) REVERT: AU 14 LYS cc_start: 0.8668 (OUTLIER) cc_final: 0.8154 (mtmp) REVERT: AU 53 GLN cc_start: 0.8742 (tm-30) cc_final: 0.8515 (tm-30) REVERT: AU 102 TYR cc_start: 0.9529 (m-80) cc_final: 0.9316 (m-80) REVERT: AU 194 LEU cc_start: 0.9019 (OUTLIER) cc_final: 0.8734 (tt) REVERT: AV 226 MET cc_start: 0.8289 (mmt) cc_final: 0.7660 (mmt) REVERT: AW 14 LEU cc_start: 0.8856 (OUTLIER) cc_final: 0.8619 (pt) REVERT: AW 61 LEU cc_start: 0.9085 (OUTLIER) cc_final: 0.8609 (mp) REVERT: AW 76 LEU cc_start: 0.9382 (OUTLIER) cc_final: 0.9122 (pt) REVERT: AW 106 HIS cc_start: 0.8357 (OUTLIER) cc_final: 0.7750 (t70) REVERT: AW 115 GLU cc_start: 0.8962 (pp20) cc_final: 0.8751 (pp20) REVERT: AX 62 HIS cc_start: 0.8176 (OUTLIER) cc_final: 0.7661 (m90) REVERT: AX 91 ARG cc_start: 0.9033 (OUTLIER) cc_final: 0.8812 (ttp-170) REVERT: AX 92 SER cc_start: 0.9290 (m) cc_final: 0.8960 (t) REVERT: AX 93 ARG cc_start: 0.9120 (OUTLIER) cc_final: 0.8870 (ttt180) REVERT: AY 52 ASP cc_start: 0.8801 (t0) cc_final: 0.8369 (t0) REVERT: Ab 280 MET cc_start: 0.8907 (tpp) cc_final: 0.8298 (ttt) REVERT: Ab 420 GLU cc_start: 0.8712 (OUTLIER) cc_final: 0.7983 (mp0) REVERT: Ad 67 MET cc_start: 0.8242 (OUTLIER) cc_final: 0.7811 (tpt) REVERT: Ad 200 ILE cc_start: 0.9441 (OUTLIER) cc_final: 0.8956 (pt) REVERT: Ad 277 TYR cc_start: 0.9128 (p90) cc_final: 0.8855 (p90) REVERT: Ae 76 LEU cc_start: 0.9324 (OUTLIER) cc_final: 0.8930 (pp) REVERT: Af 127 MET cc_start: 0.8445 (OUTLIER) cc_final: 0.8095 (tpt) REVERT: Af 129 THR cc_start: 0.9594 (OUTLIER) cc_final: 0.9246 (m) REVERT: Ag 117 LEU cc_start: 0.8703 (OUTLIER) cc_final: 0.8296 (pt) REVERT: Ag 233 ASP cc_start: 0.8892 (p0) cc_final: 0.8586 (p0) REVERT: Ag 255 GLU cc_start: 0.9011 (pp20) cc_final: 0.8746 (pp20) REVERT: Aj 83 GLU cc_start: 0.7801 (mm-30) cc_final: 0.7510 (mm-30) REVERT: Aj 109 GLN cc_start: 0.8623 (tt0) cc_final: 0.8301 (tt0) REVERT: Aj 148 TYR cc_start: 0.5023 (t80) cc_final: 0.4778 (t80) REVERT: Aj 210 ASP cc_start: 0.7296 (OUTLIER) cc_final: 0.6276 (m-30) REVERT: Aj 259 ILE cc_start: 0.7418 (OUTLIER) cc_final: 0.6774 (pt) REVERT: Al 44 ASN cc_start: 0.8693 (m-40) cc_final: 0.8300 (m110) REVERT: Al 45 ILE cc_start: 0.8156 (OUTLIER) cc_final: 0.7870 (pt) REVERT: Ao 133 ILE cc_start: 0.9586 (mm) cc_final: 0.9284 (mt) REVERT: Ao 151 ASP cc_start: 0.8682 (t0) cc_final: 0.8255 (t70) REVERT: Ao 240 LEU cc_start: 0.9427 (OUTLIER) cc_final: 0.8934 (mp) REVERT: Ao 242 ASP cc_start: 0.8876 (t0) cc_final: 0.8396 (t0) REVERT: Ap 169 MET cc_start: 0.8262 (tmm) cc_final: 0.8044 (ttt) REVERT: At 104 ARG cc_start: 0.9247 (OUTLIER) cc_final: 0.8182 (ttm110) REVERT: At 152 GLU cc_start: 0.8308 (pp20) cc_final: 0.7924 (pp20) REVERT: Av 53 LYS cc_start: 0.8826 (ptpt) cc_final: 0.8477 (mtmm) REVERT: Av 156 ASP cc_start: 0.8274 (p0) cc_final: 0.8026 (p0) REVERT: Av 164 ARG cc_start: 0.9044 (OUTLIER) cc_final: 0.8689 (ptp-170) REVERT: BA 156 ASP cc_start: 0.8165 (p0) cc_final: 0.7810 (p0) REVERT: BA 231 TYR cc_start: 0.6785 (t80) cc_final: 0.6141 (t80) REVERT: BA 357 MET cc_start: 0.8549 (mmm) cc_final: 0.8309 (mmm) REVERT: BA 510 LEU cc_start: 0.9344 (tp) cc_final: 0.9082 (tp) REVERT: BA 664 HIS cc_start: 0.9603 (OUTLIER) cc_final: 0.8808 (p-80) REVERT: BA 672 GLU cc_start: 0.8607 (OUTLIER) cc_final: 0.7040 (tm-30) REVERT: BB 75 MET cc_start: 0.8275 (OUTLIER) cc_final: 0.7789 (mtp) REVERT: BC 115 GLN cc_start: 0.9296 (OUTLIER) cc_final: 0.8845 (pt0) REVERT: BC 126 GLU cc_start: 0.8921 (OUTLIER) cc_final: 0.8573 (pm20) REVERT: BC 207 GLN cc_start: 0.8990 (OUTLIER) cc_final: 0.8609 (pp30) REVERT: BC 210 GLN cc_start: 0.8955 (OUTLIER) cc_final: 0.8571 (pm20) REVERT: BC 343 MET cc_start: 0.8734 (OUTLIER) cc_final: 0.8370 (tpp) REVERT: BC 374 LEU cc_start: 0.8866 (OUTLIER) cc_final: 0.8533 (mp) REVERT: BC 427 LEU cc_start: 0.9114 (tp) cc_final: 0.8848 (tp) REVERT: BC 445 MET cc_start: 0.8712 (mmm) cc_final: 0.8459 (mmm) REVERT: BC 480 ILE cc_start: 0.9240 (OUTLIER) cc_final: 0.8913 (mm) REVERT: BC 523 TYR cc_start: 0.8727 (OUTLIER) cc_final: 0.8191 (p90) REVERT: BF 192 GLU cc_start: 0.8937 (OUTLIER) cc_final: 0.8696 (mt-10) REVERT: BG 177 ASP cc_start: 0.8888 (OUTLIER) cc_final: 0.8146 (t70) REVERT: BG 183 ARG cc_start: 0.7116 (OUTLIER) cc_final: 0.6590 (mmm160) REVERT: BG 189 MET cc_start: 0.8158 (mmm) cc_final: 0.7865 (mmp) REVERT: BH 159 ILE cc_start: 0.9327 (OUTLIER) cc_final: 0.9056 (mt) REVERT: BI 36 ARG cc_start: 0.8384 (tpt170) cc_final: 0.8174 (tpt170) REVERT: BI 108 GLU cc_start: 0.8203 (pp20) cc_final: 0.7872 (pp20) REVERT: BI 173 LEU cc_start: 0.9064 (OUTLIER) cc_final: 0.8814 (mp) REVERT: BI 270 ILE cc_start: 0.9564 (OUTLIER) cc_final: 0.9292 (pp) REVERT: BI 319 ARG cc_start: 0.8240 (OUTLIER) cc_final: 0.7872 (tpt-90) REVERT: BJ 194 SER cc_start: 0.8383 (OUTLIER) cc_final: 0.7668 (p) REVERT: BJ 277 GLN cc_start: 0.8506 (mt0) cc_final: 0.8127 (mt0) REVERT: BK 95 HIS cc_start: 0.4873 (m90) cc_final: 0.4460 (m90) REVERT: BK 113 CYS cc_start: 0.8228 (p) cc_final: 0.7823 (p) REVERT: BK 141 ILE cc_start: 0.7027 (OUTLIER) cc_final: 0.6763 (mm) REVERT: BK 203 GLU cc_start: 0.8376 (mp0) cc_final: 0.8029 (pt0) REVERT: BK 224 MET cc_start: 0.8176 (OUTLIER) cc_final: 0.7081 (ppp) REVERT: BK 227 GLN cc_start: 0.7859 (tm-30) cc_final: 0.7454 (pp30) REVERT: BK 366 MET cc_start: 0.8726 (mtp) cc_final: 0.8416 (mtp) REVERT: BK 369 GLU cc_start: 0.9089 (tp30) cc_final: 0.8785 (tp30) REVERT: BL 49 ARG cc_start: 0.8822 (OUTLIER) cc_final: 0.7774 (mtt90) REVERT: BL 53 ARG cc_start: 0.8850 (ttt-90) cc_final: 0.8558 (ttt-90) REVERT: BM 67 LEU cc_start: 0.9526 (mp) cc_final: 0.9157 (mt) REVERT: BN 11 SER cc_start: 0.8685 (p) cc_final: 0.8251 (t) REVERT: BN 33 ARG cc_start: 0.7809 (ttp80) cc_final: 0.7554 (mtp-110) REVERT: BN 98 GLU cc_start: 0.8741 (mt-10) cc_final: 0.8521 (mm-30) REVERT: BO 107 LEU cc_start: 0.7819 (OUTLIER) cc_final: 0.7447 (mp) REVERT: BO 219 ARG cc_start: 0.5663 (pmm150) cc_final: 0.5441 (ptp-170) REVERT: BP 180 ASP cc_start: 0.7904 (OUTLIER) cc_final: 0.7635 (m-30) REVERT: BR 75 ASP cc_start: 0.8294 (t0) cc_final: 0.8069 (t0) REVERT: BR 111 PHE cc_start: 0.9010 (OUTLIER) cc_final: 0.7159 (t80) REVERT: BR 143 ILE cc_start: 0.9421 (OUTLIER) cc_final: 0.8990 (pp) REVERT: BR 144 ASP cc_start: 0.9277 (t0) cc_final: 0.8993 (t0) REVERT: BR 179 ILE cc_start: 0.9160 (OUTLIER) cc_final: 0.8647 (mm) REVERT: BR 185 ASP cc_start: 0.9104 (p0) cc_final: 0.8786 (p0) REVERT: BT 24 GLU cc_start: 0.9193 (OUTLIER) cc_final: 0.8355 (pm20) REVERT: BT 42 MET cc_start: 0.8890 (ttm) cc_final: 0.8645 (ttm) REVERT: BU 104 GLU cc_start: 0.7864 (OUTLIER) cc_final: 0.6871 (pt0) REVERT: BU 159 ARG cc_start: 0.8817 (OUTLIER) cc_final: 0.8597 (ttt-90) REVERT: BV 156 ARG cc_start: 0.8156 (OUTLIER) cc_final: 0.7757 (ptp-170) REVERT: BV 167 GLN cc_start: 0.8793 (OUTLIER) cc_final: 0.7742 (mp10) REVERT: BW 38 LYS cc_start: 0.9414 (ptmt) cc_final: 0.9194 (pttp) REVERT: BW 130 ASP cc_start: 0.8954 (p0) cc_final: 0.8546 (p0) REVERT: BX 112 PHE cc_start: 0.8691 (OUTLIER) cc_final: 0.8440 (m-10) REVERT: BX 120 ASN cc_start: 0.8832 (t0) cc_final: 0.8623 (t0) REVERT: Ba 15 PHE cc_start: 0.6098 (OUTLIER) cc_final: 0.4675 (m-80) REVERT: Bb 96 LYS cc_start: 0.9079 (mmtp) cc_final: 0.8681 (mmtt) REVERT: Bc 98 GLN cc_start: 0.7605 (OUTLIER) cc_final: 0.7384 (tm-30) REVERT: Bg 102 LEU cc_start: 0.8628 (OUTLIER) cc_final: 0.8060 (mt) REVERT: Bh 37 GLN cc_start: 0.8264 (OUTLIER) cc_final: 0.7897 (pt0) outliers start: 691 outliers final: 473 residues processed: 2357 average time/residue: 1.1618 time to fit residues: 4763.2648 Evaluate side-chains 2368 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 551 poor density : 1817 time to evaluate : 10.937 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A0 residue 38 THR Chi-restraints excluded: chain A0 residue 43 PHE Chi-restraints excluded: chain A0 residue 68 ASN Chi-restraints excluded: chain A0 residue 75 ASN Chi-restraints excluded: chain A0 residue 76 THR Chi-restraints excluded: chain A0 residue 92 SER Chi-restraints excluded: chain A0 residue 139 GLU Chi-restraints excluded: chain A0 residue 143 LEU Chi-restraints excluded: chain A0 residue 147 ASP Chi-restraints excluded: chain A0 residue 159 THR Chi-restraints excluded: chain A0 residue 163 LYS Chi-restraints excluded: chain A1 residue 42 TRP Chi-restraints excluded: chain A1 residue 50 ASN Chi-restraints excluded: chain A1 residue 53 SER Chi-restraints excluded: chain A1 residue 58 SER Chi-restraints excluded: chain A1 residue 60 VAL Chi-restraints excluded: chain A1 residue 61 THR Chi-restraints excluded: chain A1 residue 62 GLN Chi-restraints excluded: chain A1 residue 71 GLN Chi-restraints excluded: chain A1 residue 92 VAL Chi-restraints excluded: chain A1 residue 95 VAL Chi-restraints excluded: chain A1 residue 114 LEU Chi-restraints excluded: chain A1 residue 166 GLU Chi-restraints excluded: chain A1 residue 206 ILE Chi-restraints excluded: chain A2 residue 17 VAL Chi-restraints excluded: chain A2 residue 44 LEU Chi-restraints excluded: chain A2 residue 189 GLU Chi-restraints excluded: chain A2 residue 289 GLN Chi-restraints excluded: chain A2 residue 298 LEU Chi-restraints excluded: chain A2 residue 343 THR Chi-restraints excluded: chain A2 residue 345 ILE Chi-restraints excluded: chain A2 residue 347 VAL Chi-restraints excluded: chain A2 residue 390 VAL Chi-restraints excluded: chain A2 residue 415 ASN Chi-restraints excluded: chain A2 residue 460 ASP Chi-restraints excluded: chain A2 residue 468 VAL Chi-restraints excluded: chain A3 residue 62 VAL Chi-restraints excluded: chain A3 residue 122 ASP Chi-restraints excluded: chain A3 residue 140 ASP Chi-restraints excluded: chain A3 residue 152 VAL Chi-restraints excluded: chain A3 residue 160 ILE Chi-restraints excluded: chain A3 residue 164 MET Chi-restraints excluded: chain A3 residue 172 MET Chi-restraints excluded: chain A3 residue 178 LEU Chi-restraints excluded: chain A3 residue 193 SER Chi-restraints excluded: chain A4 residue 9 VAL Chi-restraints excluded: chain A4 residue 39 ILE Chi-restraints excluded: chain A4 residue 84 ILE Chi-restraints excluded: chain A4 residue 104 THR Chi-restraints excluded: chain A4 residue 118 LEU Chi-restraints excluded: chain A4 residue 134 THR Chi-restraints excluded: chain A4 residue 142 VAL Chi-restraints excluded: chain A4 residue 165 VAL Chi-restraints excluded: chain A5 residue 34 GLN Chi-restraints excluded: chain A5 residue 39 VAL Chi-restraints excluded: chain A5 residue 43 HIS Chi-restraints excluded: chain A5 residue 49 LEU Chi-restraints excluded: chain A6 residue 57 THR Chi-restraints excluded: chain A6 residue 67 VAL Chi-restraints excluded: chain A6 residue 70 VAL Chi-restraints excluded: chain A6 residue 87 ILE Chi-restraints excluded: chain A6 residue 88 LYS Chi-restraints excluded: chain A8 residue 44 CYS Chi-restraints excluded: chain A8 residue 47 ILE Chi-restraints excluded: chain A8 residue 50 LYS Chi-restraints excluded: chain A8 residue 54 VAL Chi-restraints excluded: chain A8 residue 84 VAL Chi-restraints excluded: chain A8 residue 97 VAL Chi-restraints excluded: chain A8 residue 103 VAL Chi-restraints excluded: chain A8 residue 107 ARG Chi-restraints excluded: chain A8 residue 152 SER Chi-restraints excluded: chain A8 residue 153 SER Chi-restraints excluded: chain A8 residue 154 ILE Chi-restraints excluded: chain A8 residue 155 GLU Chi-restraints excluded: chain AE residue 117 ASP Chi-restraints excluded: chain AE residue 159 ASP Chi-restraints excluded: chain AE residue 175 THR Chi-restraints excluded: chain AE residue 192 VAL Chi-restraints excluded: chain AE residue 210 VAL Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AE residue 216 CYS Chi-restraints excluded: chain AE residue 242 GLN Chi-restraints excluded: chain AE residue 246 ILE Chi-restraints excluded: chain AE residue 338 ARG Chi-restraints excluded: chain AE residue 341 ASP Chi-restraints excluded: chain AE residue 364 ILE Chi-restraints excluded: chain AE residue 379 CYS Chi-restraints excluded: chain AE residue 383 SER Chi-restraints excluded: chain AF residue 141 VAL Chi-restraints excluded: chain AF residue 182 MET Chi-restraints excluded: chain AF residue 196 THR Chi-restraints excluded: chain AF residue 216 VAL Chi-restraints excluded: chain AF residue 259 MET Chi-restraints excluded: chain AF residue 339 ASN Chi-restraints excluded: chain AF residue 416 TYR Chi-restraints excluded: chain AI residue 22 VAL Chi-restraints excluded: chain AI residue 176 GLU Chi-restraints excluded: chain AI residue 203 ILE Chi-restraints excluded: chain AJ residue 18 THR Chi-restraints excluded: chain AJ residue 39 GLU Chi-restraints excluded: chain AJ residue 61 VAL Chi-restraints excluded: chain AJ residue 90 CYS Chi-restraints excluded: chain AJ residue 104 VAL Chi-restraints excluded: chain AK residue 30 LEU Chi-restraints excluded: chain AK residue 31 VAL Chi-restraints excluded: chain AK residue 37 ASP Chi-restraints excluded: chain AK residue 115 THR Chi-restraints excluded: chain AK residue 295 ARG Chi-restraints excluded: chain AK residue 300 ASP Chi-restraints excluded: chain AK residue 326 GLU Chi-restraints excluded: chain AK residue 336 THR Chi-restraints excluded: chain AN residue 35 GLN Chi-restraints excluded: chain AN residue 92 VAL Chi-restraints excluded: chain AN residue 109 TYR Chi-restraints excluded: chain AN residue 116 ILE Chi-restraints excluded: chain AN residue 137 GLU Chi-restraints excluded: chain AN residue 143 VAL Chi-restraints excluded: chain AN residue 162 SER Chi-restraints excluded: chain AP residue 31 ILE Chi-restraints excluded: chain AP residue 34 LEU Chi-restraints excluded: chain AP residue 45 ARG Chi-restraints excluded: chain AP residue 46 ASN Chi-restraints excluded: chain AP residue 50 ASP Chi-restraints excluded: chain AP residue 52 THR Chi-restraints excluded: chain AP residue 65 VAL Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 98 THR Chi-restraints excluded: chain AP residue 100 THR Chi-restraints excluded: chain AP residue 136 VAL Chi-restraints excluded: chain AP residue 157 VAL Chi-restraints excluded: chain AP residue 186 THR Chi-restraints excluded: chain AP residue 209 ARG Chi-restraints excluded: chain AP residue 217 VAL Chi-restraints excluded: chain AP residue 232 ILE Chi-restraints excluded: chain AP residue 255 VAL Chi-restraints excluded: chain AP residue 276 ASP Chi-restraints excluded: chain AP residue 277 GLN Chi-restraints excluded: chain AP residue 347 LEU Chi-restraints excluded: chain AP residue 358 TRP Chi-restraints excluded: chain AQ residue 55 PHE Chi-restraints excluded: chain AQ residue 59 THR Chi-restraints excluded: chain AQ residue 117 THR Chi-restraints excluded: chain AQ residue 124 ILE Chi-restraints excluded: chain AQ residue 153 VAL Chi-restraints excluded: chain AR residue 55 LEU Chi-restraints excluded: chain AR residue 94 ARG Chi-restraints excluded: chain AR residue 147 THR Chi-restraints excluded: chain AR residue 158 VAL Chi-restraints excluded: chain AR residue 186 PHE Chi-restraints excluded: chain AR residue 214 SER Chi-restraints excluded: chain AR residue 263 LEU Chi-restraints excluded: chain AU residue 14 LYS Chi-restraints excluded: chain AU residue 45 THR Chi-restraints excluded: chain AU residue 136 LEU Chi-restraints excluded: chain AU residue 185 SER Chi-restraints excluded: chain AU residue 189 ASN Chi-restraints excluded: chain AU residue 192 ASN Chi-restraints excluded: chain AU residue 194 LEU Chi-restraints excluded: chain AU residue 200 GLU Chi-restraints excluded: chain AV residue 59 LEU Chi-restraints excluded: chain AV residue 91 VAL Chi-restraints excluded: chain AV residue 173 ILE Chi-restraints excluded: chain AV residue 194 GLU Chi-restraints excluded: chain AV residue 224 GLU Chi-restraints excluded: chain AV residue 228 ASN Chi-restraints excluded: chain AV residue 234 ASP Chi-restraints excluded: chain AW residue 14 LEU Chi-restraints excluded: chain AW residue 35 THR Chi-restraints excluded: chain AW residue 61 LEU Chi-restraints excluded: chain AW residue 75 GLN Chi-restraints excluded: chain AW residue 76 LEU Chi-restraints excluded: chain AW residue 101 GLU Chi-restraints excluded: chain AW residue 106 HIS Chi-restraints excluded: chain AW residue 133 LEU Chi-restraints excluded: chain AW residue 138 VAL Chi-restraints excluded: chain AW residue 142 TRP Chi-restraints excluded: chain AW residue 149 ILE Chi-restraints excluded: chain AW residue 181 MET Chi-restraints excluded: chain AW residue 254 MET Chi-restraints excluded: chain AW residue 273 ILE Chi-restraints excluded: chain AX residue 62 HIS Chi-restraints excluded: chain AX residue 67 THR Chi-restraints excluded: chain AX residue 91 ARG Chi-restraints excluded: chain AX residue 93 ARG Chi-restraints excluded: chain AX residue 98 ILE Chi-restraints excluded: chain AX residue 147 LEU Chi-restraints excluded: chain AY residue 46 GLU Chi-restraints excluded: chain AY residue 58 LEU Chi-restraints excluded: chain AY residue 206 MET Chi-restraints excluded: chain AY residue 225 VAL Chi-restraints excluded: chain AY residue 256 LEU Chi-restraints excluded: chain Ab residue 56 ARG Chi-restraints excluded: chain Ab residue 74 ASP Chi-restraints excluded: chain Ab residue 76 MET Chi-restraints excluded: chain Ab residue 167 VAL Chi-restraints excluded: chain Ab residue 192 VAL Chi-restraints excluded: chain Ab residue 253 ILE Chi-restraints excluded: chain Ab residue 341 THR Chi-restraints excluded: chain Ab residue 355 VAL Chi-restraints excluded: chain Ab residue 385 ILE Chi-restraints excluded: chain Ab residue 420 GLU Chi-restraints excluded: chain Ab residue 425 ARG Chi-restraints excluded: chain Ab residue 461 ASP Chi-restraints excluded: chain Ab residue 479 THR Chi-restraints excluded: chain Ab residue 491 SER Chi-restraints excluded: chain Ad residue 67 MET Chi-restraints excluded: chain Ad residue 100 ILE Chi-restraints excluded: chain Ad residue 123 ASN Chi-restraints excluded: chain Ad residue 151 GLN Chi-restraints excluded: chain Ad residue 157 VAL Chi-restraints excluded: chain Ad residue 173 SER Chi-restraints excluded: chain Ad residue 200 ILE Chi-restraints excluded: chain Ad residue 227 ARG Chi-restraints excluded: chain Ad residue 245 ASP Chi-restraints excluded: chain Ae residue 56 ASN Chi-restraints excluded: chain Ae residue 74 SER Chi-restraints excluded: chain Ae residue 76 LEU Chi-restraints excluded: chain Ae residue 87 VAL Chi-restraints excluded: chain Ae residue 100 HIS Chi-restraints excluded: chain Ae residue 117 SER Chi-restraints excluded: chain Ae residue 127 CYS Chi-restraints excluded: chain Ae residue 140 ILE Chi-restraints excluded: chain Ae residue 161 LEU Chi-restraints excluded: chain Af residue 72 ASP Chi-restraints excluded: chain Af residue 78 THR Chi-restraints excluded: chain Af residue 127 MET Chi-restraints excluded: chain Af residue 129 THR Chi-restraints excluded: chain Af residue 138 ILE Chi-restraints excluded: chain Af residue 146 ASN Chi-restraints excluded: chain Af residue 161 VAL Chi-restraints excluded: chain Af residue 173 VAL Chi-restraints excluded: chain Ag residue 88 SER Chi-restraints excluded: chain Ag residue 117 LEU Chi-restraints excluded: chain Ag residue 134 ARG Chi-restraints excluded: chain Ag residue 209 LEU Chi-restraints excluded: chain Aj residue 27 VAL Chi-restraints excluded: chain Aj residue 80 SER Chi-restraints excluded: chain Aj residue 103 ASN Chi-restraints excluded: chain Aj residue 126 VAL Chi-restraints excluded: chain Aj residue 177 ILE Chi-restraints excluded: chain Aj residue 210 ASP Chi-restraints excluded: chain Aj residue 259 ILE Chi-restraints excluded: chain Aj residue 282 VAL Chi-restraints excluded: chain Al residue 45 ILE Chi-restraints excluded: chain Al residue 62 VAL Chi-restraints excluded: chain Al residue 77 ASP Chi-restraints excluded: chain Al residue 119 VAL Chi-restraints excluded: chain Al residue 179 GLU Chi-restraints excluded: chain Al residue 180 LEU Chi-restraints excluded: chain Al residue 208 VAL Chi-restraints excluded: chain Ao residue 27 ASP Chi-restraints excluded: chain Ao residue 42 THR Chi-restraints excluded: chain Ao residue 47 LEU Chi-restraints excluded: chain Ao residue 49 GLU Chi-restraints excluded: chain Ao residue 90 ASP Chi-restraints excluded: chain Ao residue 136 THR Chi-restraints excluded: chain Ao residue 240 LEU Chi-restraints excluded: chain Ao residue 243 LYS Chi-restraints excluded: chain Ap residue 39 LYS Chi-restraints excluded: chain Ap residue 101 THR Chi-restraints excluded: chain Ap residue 132 HIS Chi-restraints excluded: chain Ap residue 154 HIS Chi-restraints excluded: chain Ap residue 155 ILE Chi-restraints excluded: chain Ap residue 278 ASN Chi-restraints excluded: chain Ap residue 284 ASP Chi-restraints excluded: chain Ap residue 285 TYR Chi-restraints excluded: chain Ap residue 291 VAL Chi-restraints excluded: chain Ap residue 292 VAL Chi-restraints excluded: chain At residue 20 HIS Chi-restraints excluded: chain At residue 43 ILE Chi-restraints excluded: chain At residue 104 ARG Chi-restraints excluded: chain At residue 110 VAL Chi-restraints excluded: chain At residue 131 SER Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain At residue 144 VAL Chi-restraints excluded: chain At residue 153 LEU Chi-restraints excluded: chain Av residue 37 MET Chi-restraints excluded: chain Av residue 87 MET Chi-restraints excluded: chain Av residue 164 ARG Chi-restraints excluded: chain Av residue 177 LEU Chi-restraints excluded: chain Av residue 200 GLN Chi-restraints excluded: chain Av residue 216 SER Chi-restraints excluded: chain Av residue 224 THR Chi-restraints excluded: chain Av residue 225 SER Chi-restraints excluded: chain Av residue 228 ASP Chi-restraints excluded: chain Av residue 229 MET Chi-restraints excluded: chain Av residue 235 ASN Chi-restraints excluded: chain BA residue 133 THR Chi-restraints excluded: chain BA residue 151 ASP Chi-restraints excluded: chain BA residue 190 THR Chi-restraints excluded: chain BA residue 212 VAL Chi-restraints excluded: chain BA residue 248 THR Chi-restraints excluded: chain BA residue 266 LEU Chi-restraints excluded: chain BA residue 274 MET Chi-restraints excluded: chain BA residue 330 ASP Chi-restraints excluded: chain BA residue 336 THR Chi-restraints excluded: chain BA residue 342 THR Chi-restraints excluded: chain BA residue 349 LEU Chi-restraints excluded: chain BA residue 401 THR Chi-restraints excluded: chain BA residue 600 VAL Chi-restraints excluded: chain BA residue 664 HIS Chi-restraints excluded: chain BA residue 672 GLU Chi-restraints excluded: chain BA residue 689 LEU Chi-restraints excluded: chain BA residue 756 CYS Chi-restraints excluded: chain BA residue 757 THR Chi-restraints excluded: chain BA residue 792 SER Chi-restraints excluded: chain BB residue 75 MET Chi-restraints excluded: chain BB residue 82 HIS Chi-restraints excluded: chain BB residue 90 LYS Chi-restraints excluded: chain BB residue 105 LEU Chi-restraints excluded: chain BB residue 117 LEU Chi-restraints excluded: chain BB residue 124 GLU Chi-restraints excluded: chain BB residue 128 HIS Chi-restraints excluded: chain BB residue 135 TYR Chi-restraints excluded: chain BB residue 210 THR Chi-restraints excluded: chain BB residue 230 THR Chi-restraints excluded: chain BB residue 243 ILE Chi-restraints excluded: chain BB residue 252 ASP Chi-restraints excluded: chain BB residue 255 LEU Chi-restraints excluded: chain BB residue 395 GLU Chi-restraints excluded: chain BB residue 401 THR Chi-restraints excluded: chain BC residue 115 GLN Chi-restraints excluded: chain BC residue 126 GLU Chi-restraints excluded: chain BC residue 207 GLN Chi-restraints excluded: chain BC residue 210 GLN Chi-restraints excluded: chain BC residue 243 VAL Chi-restraints excluded: chain BC residue 309 PHE Chi-restraints excluded: chain BC residue 343 MET Chi-restraints excluded: chain BC residue 356 LEU Chi-restraints excluded: chain BC residue 362 VAL Chi-restraints excluded: chain BC residue 364 MET Chi-restraints excluded: chain BC residue 374 LEU Chi-restraints excluded: chain BC residue 392 VAL Chi-restraints excluded: chain BC residue 461 ASP Chi-restraints excluded: chain BC residue 480 ILE Chi-restraints excluded: chain BC residue 493 GLU Chi-restraints excluded: chain BC residue 494 LEU Chi-restraints excluded: chain BC residue 501 CYS Chi-restraints excluded: chain BC residue 522 LEU Chi-restraints excluded: chain BC residue 523 TYR Chi-restraints excluded: chain BE residue 34 LEU Chi-restraints excluded: chain BE residue 54 LEU Chi-restraints excluded: chain BE residue 63 VAL Chi-restraints excluded: chain BE residue 91 ILE Chi-restraints excluded: chain BE residue 95 LEU Chi-restraints excluded: chain BE residue 114 GLU Chi-restraints excluded: chain BE residue 241 LEU Chi-restraints excluded: chain BE residue 264 ASP Chi-restraints excluded: chain BE residue 266 LEU Chi-restraints excluded: chain BE residue 359 LYS Chi-restraints excluded: chain BE residue 385 LEU Chi-restraints excluded: chain BE residue 442 THR Chi-restraints excluded: chain BE residue 446 MET Chi-restraints excluded: chain BF residue 27 THR Chi-restraints excluded: chain BF residue 147 GLU Chi-restraints excluded: chain BF residue 181 THR Chi-restraints excluded: chain BF residue 186 SER Chi-restraints excluded: chain BF residue 192 GLU Chi-restraints excluded: chain BF residue 213 LEU Chi-restraints excluded: chain BF residue 235 GLU Chi-restraints excluded: chain BF residue 239 VAL Chi-restraints excluded: chain BF residue 240 VAL Chi-restraints excluded: chain BF residue 309 VAL Chi-restraints excluded: chain BF residue 316 MET Chi-restraints excluded: chain BF residue 345 LEU Chi-restraints excluded: chain BF residue 350 THR Chi-restraints excluded: chain BF residue 386 VAL Chi-restraints excluded: chain BF residue 407 MET Chi-restraints excluded: chain BG residue 55 SER Chi-restraints excluded: chain BG residue 77 ILE Chi-restraints excluded: chain BG residue 121 SER Chi-restraints excluded: chain BG residue 134 CYS Chi-restraints excluded: chain BG residue 144 TRP Chi-restraints excluded: chain BG residue 148 LEU Chi-restraints excluded: chain BG residue 149 THR Chi-restraints excluded: chain BG residue 177 ASP Chi-restraints excluded: chain BG residue 181 VAL Chi-restraints excluded: chain BG residue 183 ARG Chi-restraints excluded: chain BG residue 259 VAL Chi-restraints excluded: chain BG residue 295 ARG Chi-restraints excluded: chain BG residue 305 HIS Chi-restraints excluded: chain BG residue 321 LEU Chi-restraints excluded: chain BH residue 71 LYS Chi-restraints excluded: chain BH residue 80 MET Chi-restraints excluded: chain BH residue 119 VAL Chi-restraints excluded: chain BH residue 120 LYS Chi-restraints excluded: chain BH residue 146 GLU Chi-restraints excluded: chain BH residue 159 ILE Chi-restraints excluded: chain BH residue 173 LEU Chi-restraints excluded: chain BH residue 177 SER Chi-restraints excluded: chain BH residue 227 SER Chi-restraints excluded: chain BH residue 255 PHE Chi-restraints excluded: chain BH residue 257 ASP Chi-restraints excluded: chain BI residue 140 PHE Chi-restraints excluded: chain BI residue 151 MET Chi-restraints excluded: chain BI residue 173 LEU Chi-restraints excluded: chain BI residue 192 THR Chi-restraints excluded: chain BI residue 215 VAL Chi-restraints excluded: chain BI residue 219 ASP Chi-restraints excluded: chain BI residue 234 SER Chi-restraints excluded: chain BI residue 259 LEU Chi-restraints excluded: chain BI residue 270 ILE Chi-restraints excluded: chain BI residue 319 ARG Chi-restraints excluded: chain BI residue 342 TYR Chi-restraints excluded: chain BJ residue 194 SER Chi-restraints excluded: chain BJ residue 214 LEU Chi-restraints excluded: chain BJ residue 258 HIS Chi-restraints excluded: chain BJ residue 287 SER Chi-restraints excluded: chain BJ residue 301 ASP Chi-restraints excluded: chain BK residue 120 ASP Chi-restraints excluded: chain BK residue 134 SER Chi-restraints excluded: chain BK residue 141 ILE Chi-restraints excluded: chain BK residue 224 MET Chi-restraints excluded: chain BK residue 300 TRP Chi-restraints excluded: chain BK residue 302 VAL Chi-restraints excluded: chain BK residue 349 VAL Chi-restraints excluded: chain BL residue 43 GLU Chi-restraints excluded: chain BL residue 49 ARG Chi-restraints excluded: chain BL residue 50 HIS Chi-restraints excluded: chain BL residue 90 SER Chi-restraints excluded: chain BL residue 95 GLN Chi-restraints excluded: chain BL residue 123 LEU Chi-restraints excluded: chain BL residue 228 ASP Chi-restraints excluded: chain BL residue 237 ASN Chi-restraints excluded: chain BM residue 49 ASP Chi-restraints excluded: chain BM residue 106 ASN Chi-restraints excluded: chain BM residue 133 MET Chi-restraints excluded: chain BM residue 216 HIS Chi-restraints excluded: chain BM residue 241 MET Chi-restraints excluded: chain BM residue 256 LYS Chi-restraints excluded: chain BM residue 258 SER Chi-restraints excluded: chain BN residue 41 THR Chi-restraints excluded: chain BN residue 55 VAL Chi-restraints excluded: chain BN residue 70 HIS Chi-restraints excluded: chain BN residue 74 GLU Chi-restraints excluded: chain BN residue 75 VAL Chi-restraints excluded: chain BN residue 120 TRP Chi-restraints excluded: chain BN residue 177 ARG Chi-restraints excluded: chain BN residue 180 GLU Chi-restraints excluded: chain BN residue 209 LYS Chi-restraints excluded: chain BO residue 79 VAL Chi-restraints excluded: chain BO residue 84 VAL Chi-restraints excluded: chain BO residue 86 THR Chi-restraints excluded: chain BO residue 88 ARG Chi-restraints excluded: chain BO residue 106 GLU Chi-restraints excluded: chain BO residue 107 LEU Chi-restraints excluded: chain BO residue 117 LEU Chi-restraints excluded: chain BO residue 124 ARG Chi-restraints excluded: chain BO residue 174 ILE Chi-restraints excluded: chain BO residue 229 SER Chi-restraints excluded: chain BP residue 39 LEU Chi-restraints excluded: chain BP residue 51 MET Chi-restraints excluded: chain BP residue 57 CYS Chi-restraints excluded: chain BP residue 72 GLN Chi-restraints excluded: chain BP residue 176 THR Chi-restraints excluded: chain BP residue 180 ASP Chi-restraints excluded: chain BP residue 224 VAL Chi-restraints excluded: chain BQ residue 65 CYS Chi-restraints excluded: chain BQ residue 101 ASP Chi-restraints excluded: chain BQ residue 115 ASP Chi-restraints excluded: chain BQ residue 202 LEU Chi-restraints excluded: chain BQ residue 218 MET Chi-restraints excluded: chain BR residue 19 TYR Chi-restraints excluded: chain BR residue 41 LEU Chi-restraints excluded: chain BR residue 49 LYS Chi-restraints excluded: chain BR residue 84 ASN Chi-restraints excluded: chain BR residue 110 LEU Chi-restraints excluded: chain BR residue 111 PHE Chi-restraints excluded: chain BR residue 143 ILE Chi-restraints excluded: chain BR residue 157 THR Chi-restraints excluded: chain BR residue 159 ILE Chi-restraints excluded: chain BR residue 176 GLU Chi-restraints excluded: chain BR residue 179 ILE Chi-restraints excluded: chain BS residue 31 ASP Chi-restraints excluded: chain BS residue 32 ARG Chi-restraints excluded: chain BS residue 66 ILE Chi-restraints excluded: chain BS residue 99 VAL Chi-restraints excluded: chain BS residue 108 THR Chi-restraints excluded: chain BT residue 24 GLU Chi-restraints excluded: chain BT residue 31 LYS Chi-restraints excluded: chain BT residue 50 ARG Chi-restraints excluded: chain BT residue 89 VAL Chi-restraints excluded: chain BT residue 107 GLU Chi-restraints excluded: chain BT residue 159 SER Chi-restraints excluded: chain BU residue 104 GLU Chi-restraints excluded: chain BU residue 114 THR Chi-restraints excluded: chain BU residue 129 THR Chi-restraints excluded: chain BU residue 133 MET Chi-restraints excluded: chain BU residue 141 GLU Chi-restraints excluded: chain BU residue 146 LEU Chi-restraints excluded: chain BU residue 159 ARG Chi-restraints excluded: chain BV residue 28 ASP Chi-restraints excluded: chain BV residue 103 THR Chi-restraints excluded: chain BV residue 119 THR Chi-restraints excluded: chain BV residue 127 SER Chi-restraints excluded: chain BV residue 154 ARG Chi-restraints excluded: chain BV residue 156 ARG Chi-restraints excluded: chain BV residue 167 GLN Chi-restraints excluded: chain BW residue 7 CYS Chi-restraints excluded: chain BW residue 49 VAL Chi-restraints excluded: chain BW residue 61 ASN Chi-restraints excluded: chain BW residue 117 LYS Chi-restraints excluded: chain BW residue 125 CYS Chi-restraints excluded: chain BW residue 149 ASN Chi-restraints excluded: chain BW residue 174 ILE Chi-restraints excluded: chain BW residue 175 THR Chi-restraints excluded: chain BX residue 67 VAL Chi-restraints excluded: chain BX residue 68 ASP Chi-restraints excluded: chain BX residue 112 PHE Chi-restraints excluded: chain BX residue 141 ILE Chi-restraints excluded: chain BX residue 149 VAL Chi-restraints excluded: chain BX residue 170 LEU Chi-restraints excluded: chain BX residue 171 THR Chi-restraints excluded: chain BX residue 173 HIS Chi-restraints excluded: chain BY residue 129 ASP Chi-restraints excluded: chain BZ residue 21 ILE Chi-restraints excluded: chain BZ residue 146 LEU Chi-restraints excluded: chain Ba residue 15 PHE Chi-restraints excluded: chain Ba residue 35 ILE Chi-restraints excluded: chain Ba residue 108 CYS Chi-restraints excluded: chain Ba residue 110 VAL Chi-restraints excluded: chain Ba residue 113 VAL Chi-restraints excluded: chain Ba residue 141 TYR Chi-restraints excluded: chain Bb residue 44 HIS Chi-restraints excluded: chain Bb residue 53 ARG Chi-restraints excluded: chain Bb residue 66 GLU Chi-restraints excluded: chain Bb residue 92 LEU Chi-restraints excluded: chain Bb residue 100 GLU Chi-restraints excluded: chain Bb residue 112 LEU Chi-restraints excluded: chain Bc residue 82 GLU Chi-restraints excluded: chain Bc residue 98 GLN Chi-restraints excluded: chain Bd residue 3 ASP Chi-restraints excluded: chain Bd residue 15 PHE Chi-restraints excluded: chain Bd residue 117 THR Chi-restraints excluded: chain Be residue 43 SER Chi-restraints excluded: chain Be residue 77 ASP Chi-restraints excluded: chain Be residue 87 VAL Chi-restraints excluded: chain Be residue 96 LEU Chi-restraints excluded: chain Bf residue 96 ASP Chi-restraints excluded: chain Bf residue 105 VAL Chi-restraints excluded: chain Bg residue 102 LEU Chi-restraints excluded: chain Bg residue 104 THR Chi-restraints excluded: chain Bh residue 15 PHE Chi-restraints excluded: chain Bh residue 18 SER Chi-restraints excluded: chain Bh residue 26 THR Chi-restraints excluded: chain Bh residue 32 CYS Chi-restraints excluded: chain Bh residue 35 CYS Chi-restraints excluded: chain Bh residue 37 GLN Chi-restraints excluded: chain Bh residue 45 SER Chi-restraints excluded: chain Bh residue 53 MET Chi-restraints excluded: chain Bh residue 78 GLU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1547 random chunks: chunk 1443 optimal weight: 0.9990 chunk 168 optimal weight: 9.9990 chunk 852 optimal weight: 0.9990 chunk 1093 optimal weight: 3.9990 chunk 846 optimal weight: 0.9990 chunk 1259 optimal weight: 1.9990 chunk 835 optimal weight: 9.9990 chunk 1491 optimal weight: 5.9990 chunk 933 optimal weight: 1.9990 chunk 909 optimal weight: 0.9990 chunk 688 optimal weight: 10.0000 overall best weight: 1.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A0 121 GLN ** A4 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A8 116 GLN A9 102 HIS AE 354 HIS AF 80 GLN AF 311 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** AP 346 HIS ** AQ 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AR 140 ASN AR 200 GLN ** AR 204 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 19 ASN ** 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 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Ab 216 GLN ** Ab 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ad 58 GLN ** Ad 284 HIS ** 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** ** Aj 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aj 175 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 275 ASN ** Al 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Al 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 61 ASN Ap 78 HIS Ap 132 HIS ** Ap 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Av 235 ASN BA 529 GLN BA 576 ASN ** BB 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 108 GLN BC 159 ASN ** BC 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 207 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BF 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** BG 35 GLN ** BG 340 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 312 GLN BK 383 HIS ** 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 BT 135 ASN ** BU 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BY 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Bd 65 ASN Bd 97 GLN Total number of N/Q/H flips: 32 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8138 moved from start: 0.4159 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.075 138322 Z= 0.196 Angle : 0.620 11.594 190159 Z= 0.317 Chirality : 0.042 0.296 20850 Planarity : 0.005 0.094 22624 Dihedral : 15.643 179.457 26211 Min Nonbonded Distance : 1.974 Molprobity Statistics. All-atom Clashscore : 12.88 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.33 % Favored : 94.58 % Rotamer: Outliers : 4.40 % Allowed : 19.40 % Favored : 76.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.72 % Cis-general : 0.01 % Twisted Proline : 1.14 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.44 (0.07), residues: 14660 helix: 0.65 (0.07), residues: 5907 sheet: -0.52 (0.15), residues: 1157 loop : -1.00 (0.07), residues: 7596 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRPAp 236 HIS 0.038 0.001 HISAp 132 PHE 0.032 0.001 PHEBB 449 TYR 0.027 0.001 TYRBg 41 ARG 0.008 0.000 ARGA0 114 *********************** 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 2565 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 539 poor density : 2026 time to evaluate : 11.100 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: A1 61 THR cc_start: 0.9196 (OUTLIER) cc_final: 0.8789 (p) REVERT: A1 62 GLN cc_start: 0.8544 (OUTLIER) cc_final: 0.7970 (tt0) REVERT: A1 72 GLU cc_start: 0.8648 (mm-30) cc_final: 0.8337 (mp0) REVERT: A1 97 ARG cc_start: 0.8467 (pmm-80) cc_final: 0.8094 (ptp90) REVERT: A1 207 ASP cc_start: 0.7057 (p0) cc_final: 0.6844 (p0) REVERT: A2 66 GLU cc_start: 0.8159 (tt0) cc_final: 0.7863 (tp30) REVERT: A2 88 ASP cc_start: 0.8119 (m-30) cc_final: 0.7885 (m-30) REVERT: A2 189 GLU cc_start: 0.8463 (OUTLIER) cc_final: 0.7979 (tt0) REVERT: A2 289 GLN cc_start: 0.9070 (OUTLIER) cc_final: 0.8311 (tt0) REVERT: A2 381 GLU cc_start: 0.8977 (pp20) cc_final: 0.8429 (mm-30) REVERT: A2 415 ASN cc_start: 0.8320 (OUTLIER) cc_final: 0.8034 (m110) REVERT: A2 470 ASP cc_start: 0.8692 (p0) cc_final: 0.8323 (p0) REVERT: A3 65 ILE cc_start: 0.9124 (mt) cc_final: 0.8836 (pt) REVERT: A3 95 GLN cc_start: 0.8848 (mt0) cc_final: 0.8178 (mt0) REVERT: A3 125 GLU cc_start: 0.8778 (mt-10) cc_final: 0.8540 (mt-10) REVERT: A3 140 ASP cc_start: 0.8959 (OUTLIER) cc_final: 0.8542 (p0) REVERT: A4 93 ARG cc_start: 0.8077 (ptp90) cc_final: 0.7839 (mtt90) REVERT: A5 30 LYS cc_start: 0.9036 (mtpp) cc_final: 0.8621 (mttm) REVERT: A5 34 GLN cc_start: 0.8589 (OUTLIER) cc_final: 0.7884 (mp10) REVERT: A5 50 LYS cc_start: 0.8466 (tppt) cc_final: 0.8246 (tptp) REVERT: A6 73 ASP cc_start: 0.9279 (t0) cc_final: 0.9075 (t0) REVERT: A8 45 GLU cc_start: 0.9263 (tm-30) cc_final: 0.8945 (tm-30) REVERT: A8 109 TYR cc_start: 0.9085 (m-80) cc_final: 0.8420 (m-80) REVERT: A8 133 LYS cc_start: 0.9133 (tttm) cc_final: 0.8870 (ttmt) REVERT: A9 97 ARG cc_start: 0.8043 (mtm180) cc_final: 0.7811 (mtp180) REVERT: AE 109 GLU cc_start: 0.8173 (OUTLIER) cc_final: 0.7887 (mp0) REVERT: AE 338 ARG cc_start: 0.9074 (OUTLIER) cc_final: 0.8027 (ttt90) REVERT: AF 186 ARG cc_start: 0.8084 (mtp85) cc_final: 0.7850 (mtt-85) REVERT: AF 195 TYR cc_start: 0.8756 (m-80) cc_final: 0.7908 (m-80) REVERT: AI 212 ASP cc_start: 0.8004 (p0) cc_final: 0.7698 (p0) REVERT: AJ 50 ASP cc_start: 0.7871 (t0) cc_final: 0.7335 (t0) REVERT: AJ 65 ASP cc_start: 0.7958 (t70) cc_final: 0.7543 (t70) REVERT: AK 23 SER cc_start: 0.7407 (m) cc_final: 0.6972 (p) REVERT: AK 222 MET cc_start: 0.8334 (tpp) cc_final: 0.7901 (tpt) REVERT: AK 326 GLU cc_start: 0.7616 (OUTLIER) cc_final: 0.7009 (tm-30) REVERT: AN 35 GLN cc_start: 0.8911 (OUTLIER) cc_final: 0.6629 (tp40) REVERT: AN 77 MET cc_start: 0.8474 (tpt) cc_final: 0.7968 (tpt) REVERT: AN 109 TYR cc_start: 0.5373 (OUTLIER) cc_final: 0.4690 (m-80) REVERT: AN 144 ARG cc_start: 0.7542 (mtp-110) cc_final: 0.7074 (ttm-80) REVERT: AN 154 GLU cc_start: 0.9000 (mt-10) cc_final: 0.8774 (mt-10) REVERT: AP 132 ASP cc_start: 0.8520 (m-30) cc_final: 0.8261 (m-30) REVERT: AP 186 THR cc_start: 0.9170 (OUTLIER) cc_final: 0.8750 (m) REVERT: AP 275 MET cc_start: 0.8874 (mmm) cc_final: 0.8287 (mmm) REVERT: AP 277 GLN cc_start: 0.8361 (OUTLIER) cc_final: 0.7992 (mt0) REVERT: AP 358 TRP cc_start: 0.8667 (OUTLIER) cc_final: 0.7972 (p90) REVERT: AQ 30 ARG cc_start: 0.7139 (mpt90) cc_final: 0.6739 (mtm180) REVERT: AQ 57 MET cc_start: 0.8608 (mmt) cc_final: 0.8229 (mmt) REVERT: AQ 82 THR cc_start: 0.9152 (m) cc_final: 0.8589 (p) REVERT: AR 44 LEU cc_start: 0.7711 (tp) cc_final: 0.7494 (tp) REVERT: AR 96 LEU cc_start: 0.9349 (mt) cc_final: 0.9094 (mt) REVERT: AR 206 GLN cc_start: 0.8060 (pm20) cc_final: 0.7401 (pm20) REVERT: AR 253 LYS cc_start: 0.8671 (ptmm) cc_final: 0.8341 (tmmt) REVERT: AU 37 LYS cc_start: 0.8559 (mtpt) cc_final: 0.7838 (mmtt) REVERT: AU 53 GLN cc_start: 0.8769 (tm-30) cc_final: 0.8539 (tm-30) REVERT: AU 194 LEU cc_start: 0.8602 (OUTLIER) cc_final: 0.8351 (tt) REVERT: AV 101 ARG cc_start: 0.8587 (ttt180) cc_final: 0.8301 (tpp80) REVERT: AV 226 MET cc_start: 0.8406 (mmt) cc_final: 0.7627 (mmt) REVERT: AW 76 LEU cc_start: 0.9232 (OUTLIER) cc_final: 0.9004 (pt) REVERT: AW 106 HIS cc_start: 0.8382 (OUTLIER) cc_final: 0.7735 (t70) REVERT: AW 146 ASP cc_start: 0.8579 (t0) cc_final: 0.8292 (t0) REVERT: AX 92 SER cc_start: 0.9145 (m) cc_final: 0.8764 (t) REVERT: AX 147 LEU cc_start: 0.9045 (OUTLIER) cc_final: 0.8795 (tp) REVERT: AX 167 MET cc_start: 0.8855 (ttm) cc_final: 0.8442 (ttp) REVERT: AY 52 ASP cc_start: 0.8689 (t0) cc_final: 0.8259 (t0) REVERT: Ab 280 MET cc_start: 0.8679 (tpp) cc_final: 0.8024 (ttt) REVERT: Ab 385 ILE cc_start: 0.8855 (OUTLIER) cc_final: 0.8646 (pt) REVERT: Ab 420 GLU cc_start: 0.8741 (OUTLIER) cc_final: 0.7858 (mp0) REVERT: Ad 62 ASP cc_start: 0.8177 (t0) cc_final: 0.7945 (t0) REVERT: Ad 67 MET cc_start: 0.8030 (tmt) cc_final: 0.7569 (tpt) REVERT: Ad 100 ILE cc_start: 0.8627 (OUTLIER) cc_final: 0.8236 (pp) REVERT: Ad 174 PHE cc_start: 0.8085 (t80) cc_final: 0.7666 (t80) REVERT: Ad 184 ASP cc_start: 0.8934 (t0) cc_final: 0.8585 (t0) REVERT: Ad 200 ILE cc_start: 0.9410 (OUTLIER) cc_final: 0.8946 (pt) REVERT: Ad 227 ARG cc_start: 0.8554 (OUTLIER) cc_final: 0.8341 (ptp-110) REVERT: Ad 277 TYR cc_start: 0.9056 (p90) cc_final: 0.8825 (p90) REVERT: Ae 76 LEU cc_start: 0.9284 (OUTLIER) cc_final: 0.8929 (pp) REVERT: Af 117 GLU cc_start: 0.8633 (tm-30) cc_final: 0.8343 (tt0) REVERT: Af 127 MET cc_start: 0.8396 (OUTLIER) cc_final: 0.7988 (tpt) REVERT: Af 129 THR cc_start: 0.9613 (OUTLIER) cc_final: 0.9234 (m) REVERT: Af 141 GLU cc_start: 0.8229 (pm20) cc_final: 0.7604 (pm20) REVERT: Ag 117 LEU cc_start: 0.8470 (OUTLIER) cc_final: 0.8120 (pt) REVERT: Ag 233 ASP cc_start: 0.8801 (p0) cc_final: 0.8482 (p0) REVERT: Ag 255 GLU cc_start: 0.8958 (pp20) cc_final: 0.8713 (pp20) REVERT: Aj 83 GLU cc_start: 0.7816 (mm-30) cc_final: 0.7515 (mm-30) REVERT: Aj 109 GLN cc_start: 0.8529 (tt0) cc_final: 0.8211 (tt0) REVERT: Aj 210 ASP cc_start: 0.7224 (OUTLIER) cc_final: 0.6694 (m-30) REVERT: Aj 259 ILE cc_start: 0.7368 (OUTLIER) cc_final: 0.6694 (pt) REVERT: Al 44 ASN cc_start: 0.8572 (m-40) cc_final: 0.8174 (m110) REVERT: Al 45 ILE cc_start: 0.7835 (OUTLIER) cc_final: 0.7522 (pt) REVERT: Ao 133 ILE cc_start: 0.9554 (mm) cc_final: 0.9241 (mt) REVERT: Ao 151 ASP cc_start: 0.8602 (t70) cc_final: 0.8317 (t70) REVERT: Ao 240 LEU cc_start: 0.9397 (OUTLIER) cc_final: 0.8946 (mp) REVERT: Ao 242 ASP cc_start: 0.8745 (t0) cc_final: 0.8469 (t0) REVERT: Ap 43 TYR cc_start: 0.9178 (m-80) cc_final: 0.8854 (m-80) REVERT: Ap 169 MET cc_start: 0.8307 (OUTLIER) cc_final: 0.8027 (ttt) REVERT: At 41 GLU cc_start: 0.8481 (pt0) cc_final: 0.8158 (pt0) REVERT: At 104 ARG cc_start: 0.9194 (OUTLIER) cc_final: 0.8192 (ttm110) REVERT: At 152 GLU cc_start: 0.8100 (pp20) cc_final: 0.7725 (pp20) REVERT: At 153 LEU cc_start: 0.7855 (OUTLIER) cc_final: 0.7406 (mm) REVERT: Av 53 LYS cc_start: 0.8743 (ptpt) cc_final: 0.8402 (mtmm) REVERT: Av 164 ARG cc_start: 0.8898 (OUTLIER) cc_final: 0.8620 (ptp-170) REVERT: Av 237 LYS cc_start: 0.8162 (pptt) cc_final: 0.7938 (pptt) REVERT: BA 156 ASP cc_start: 0.8182 (p0) cc_final: 0.7764 (p0) REVERT: BA 172 GLU cc_start: 0.8206 (OUTLIER) cc_final: 0.7856 (mp0) REVERT: BA 231 TYR cc_start: 0.6503 (t80) cc_final: 0.5963 (t80) REVERT: BA 357 MET cc_start: 0.8462 (mmm) cc_final: 0.8203 (mmm) REVERT: BA 579 ASP cc_start: 0.8717 (t0) cc_final: 0.8360 (t0) REVERT: BA 664 HIS cc_start: 0.9599 (OUTLIER) cc_final: 0.8660 (p-80) REVERT: BB 177 MET cc_start: 0.8875 (mmm) cc_final: 0.8081 (mtm) REVERT: BC 108 GLN cc_start: 0.9286 (OUTLIER) cc_final: 0.8817 (pt0) REVERT: BC 126 GLU cc_start: 0.8794 (OUTLIER) cc_final: 0.8408 (pm20) REVERT: BC 207 GLN cc_start: 0.8817 (OUTLIER) cc_final: 0.8548 (pp30) REVERT: BC 210 GLN cc_start: 0.8891 (OUTLIER) cc_final: 0.8600 (pm20) REVERT: BC 343 MET cc_start: 0.8652 (OUTLIER) cc_final: 0.8265 (tpp) REVERT: BC 374 LEU cc_start: 0.8792 (OUTLIER) cc_final: 0.8408 (mp) REVERT: BC 427 LEU cc_start: 0.8975 (tp) cc_final: 0.8684 (tp) REVERT: BC 523 TYR cc_start: 0.8615 (OUTLIER) cc_final: 0.7985 (p90) REVERT: BE 359 LYS cc_start: 0.8289 (OUTLIER) cc_final: 0.7973 (ttmm) REVERT: BF 27 THR cc_start: 0.9409 (OUTLIER) cc_final: 0.9029 (p) REVERT: BF 192 GLU cc_start: 0.8833 (OUTLIER) cc_final: 0.8414 (mt-10) REVERT: BF 197 MET cc_start: 0.7926 (mtm) cc_final: 0.7671 (mtm) REVERT: BF 334 MET cc_start: 0.8594 (ttp) cc_final: 0.8385 (ttt) REVERT: BG 35 GLN cc_start: 0.5724 (OUTLIER) cc_final: 0.5356 (pm20) REVERT: BG 177 ASP cc_start: 0.8743 (OUTLIER) cc_final: 0.8092 (t70) REVERT: BG 183 ARG cc_start: 0.6963 (OUTLIER) cc_final: 0.6464 (mmm160) REVERT: BG 189 MET cc_start: 0.8094 (mmm) cc_final: 0.7650 (mmp) REVERT: BH 159 ILE cc_start: 0.9215 (OUTLIER) cc_final: 0.8959 (mt) REVERT: BI 36 ARG cc_start: 0.8326 (tpt170) cc_final: 0.8120 (tpt170) REVERT: BI 108 GLU cc_start: 0.8150 (pp20) cc_final: 0.7847 (pp20) REVERT: BI 254 ARG cc_start: 0.7759 (OUTLIER) cc_final: 0.7534 (mpp-170) REVERT: BI 270 ILE cc_start: 0.9528 (OUTLIER) cc_final: 0.9241 (pp) REVERT: BI 319 ARG cc_start: 0.8214 (OUTLIER) cc_final: 0.7784 (tpt-90) REVERT: BJ 277 GLN cc_start: 0.8502 (mt0) cc_final: 0.8161 (mt0) REVERT: BJ 305 ASP cc_start: 0.7638 (m-30) cc_final: 0.7191 (m-30) REVERT: BK 85 ARG cc_start: 0.5204 (tpt-90) cc_final: 0.3982 (tpt90) REVERT: BK 95 HIS cc_start: 0.4664 (m90) cc_final: 0.4346 (m90) REVERT: BK 113 CYS cc_start: 0.8231 (p) cc_final: 0.7862 (p) REVERT: BK 141 ILE cc_start: 0.7226 (OUTLIER) cc_final: 0.6617 (pt) REVERT: BK 198 ASP cc_start: 0.8677 (t0) cc_final: 0.8302 (m-30) REVERT: BK 203 GLU cc_start: 0.8261 (mp0) cc_final: 0.8042 (pt0) REVERT: BK 224 MET cc_start: 0.8123 (mpm) cc_final: 0.6817 (ppp) REVERT: BK 291 TYR cc_start: 0.8820 (t80) cc_final: 0.8553 (t80) REVERT: BK 366 MET cc_start: 0.8684 (mtp) cc_final: 0.8361 (mtp) REVERT: BK 369 GLU cc_start: 0.9003 (tp30) cc_final: 0.8735 (tp30) REVERT: BM 148 LYS cc_start: 0.8561 (ptmt) cc_final: 0.8209 (mtpp) REVERT: BM 171 ASP cc_start: 0.8052 (p0) cc_final: 0.7819 (p0) REVERT: BN 11 SER cc_start: 0.8547 (p) cc_final: 0.8132 (t) REVERT: BN 33 ARG cc_start: 0.7826 (ttp80) cc_final: 0.7581 (mtp-110) REVERT: BN 48 THR cc_start: 0.5865 (OUTLIER) cc_final: 0.5537 (p) REVERT: BN 98 GLU cc_start: 0.8710 (mt-10) cc_final: 0.8472 (mm-30) REVERT: BN 139 LYS cc_start: 0.7951 (mttt) cc_final: 0.7738 (pttt) REVERT: BO 107 LEU cc_start: 0.7745 (OUTLIER) cc_final: 0.7407 (mp) REVERT: BP 180 ASP cc_start: 0.7653 (OUTLIER) cc_final: 0.7418 (m-30) REVERT: BQ 204 ASP cc_start: 0.7763 (OUTLIER) cc_final: 0.7463 (p0) REVERT: BR 70 TYR cc_start: 0.6070 (p90) cc_final: 0.5807 (p90) REVERT: BR 75 ASP cc_start: 0.8319 (t0) cc_final: 0.8076 (t0) REVERT: BR 111 PHE cc_start: 0.8800 (OUTLIER) cc_final: 0.6765 (t80) REVERT: BR 143 ILE cc_start: 0.9414 (OUTLIER) cc_final: 0.8962 (pp) REVERT: BR 144 ASP cc_start: 0.9240 (t0) cc_final: 0.8922 (t0) REVERT: BR 179 ILE cc_start: 0.8983 (OUTLIER) cc_final: 0.8418 (mm) REVERT: BT 91 VAL cc_start: 0.9370 (p) cc_final: 0.9128 (t) REVERT: BU 104 GLU cc_start: 0.7669 (OUTLIER) cc_final: 0.6815 (pt0) REVERT: BV 65 LEU cc_start: 0.8607 (mt) cc_final: 0.8268 (mt) REVERT: BV 167 GLN cc_start: 0.8736 (OUTLIER) cc_final: 0.7646 (mp10) REVERT: BW 38 LYS cc_start: 0.9365 (ptmt) cc_final: 0.9114 (pttp) REVERT: BW 130 ASP cc_start: 0.8889 (p0) cc_final: 0.8458 (p0) REVERT: BY 83 LEU cc_start: 0.7453 (mm) cc_final: 0.7218 (mm) REVERT: BY 164 GLN cc_start: 0.8153 (mt0) cc_final: 0.7734 (mt0) REVERT: Ba 15 PHE cc_start: 0.6130 (OUTLIER) cc_final: 0.4633 (m-80) REVERT: Ba 117 MET cc_start: 0.9120 (mtm) cc_final: 0.8586 (mtp) REVERT: Bb 96 LYS cc_start: 0.9146 (mmtp) cc_final: 0.8774 (mmtt) REVERT: Bc 29 ARG cc_start: 0.8824 (ttt90) cc_final: 0.8589 (ttt90) REVERT: Bc 78 LYS cc_start: 0.8691 (tptp) cc_final: 0.8379 (tptp) REVERT: Bg 85 GLN cc_start: 0.8161 (mm110) cc_final: 0.7944 (mm110) REVERT: Bh 37 GLN cc_start: 0.8139 (OUTLIER) cc_final: 0.7710 (pt0) outliers start: 539 outliers final: 363 residues processed: 2388 average time/residue: 1.1391 time to fit residues: 4721.5480 Evaluate side-chains 2349 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 430 poor density : 1919 time to evaluate : 10.824 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A0 residue 38 THR Chi-restraints excluded: chain A0 residue 121 GLN Chi-restraints excluded: chain A0 residue 143 LEU Chi-restraints excluded: chain A0 residue 147 ASP Chi-restraints excluded: chain A1 residue 42 TRP Chi-restraints excluded: chain A1 residue 46 CYS Chi-restraints excluded: chain A1 residue 58 SER Chi-restraints excluded: chain A1 residue 61 THR Chi-restraints excluded: chain A1 residue 62 GLN Chi-restraints excluded: chain A1 residue 71 GLN Chi-restraints excluded: chain A1 residue 95 VAL Chi-restraints excluded: chain A1 residue 114 LEU Chi-restraints excluded: chain A1 residue 118 VAL Chi-restraints excluded: chain A1 residue 154 GLU Chi-restraints excluded: chain A1 residue 166 GLU Chi-restraints excluded: chain A2 residue 17 VAL Chi-restraints excluded: chain A2 residue 189 GLU Chi-restraints excluded: chain A2 residue 289 GLN Chi-restraints excluded: chain A2 residue 345 ILE Chi-restraints excluded: chain A2 residue 350 VAL Chi-restraints excluded: chain A2 residue 390 VAL Chi-restraints excluded: chain A2 residue 415 ASN Chi-restraints excluded: chain A2 residue 460 ASP Chi-restraints excluded: chain A2 residue 468 VAL Chi-restraints excluded: chain A3 residue 62 VAL Chi-restraints excluded: chain A3 residue 140 ASP Chi-restraints excluded: chain A3 residue 152 VAL Chi-restraints excluded: chain A3 residue 164 MET Chi-restraints excluded: chain A3 residue 172 MET Chi-restraints excluded: chain A3 residue 193 SER Chi-restraints excluded: chain A4 residue 9 VAL Chi-restraints excluded: chain A4 residue 39 ILE Chi-restraints excluded: chain A4 residue 84 ILE Chi-restraints excluded: chain A4 residue 94 GLU Chi-restraints excluded: chain A4 residue 104 THR Chi-restraints excluded: chain A4 residue 118 LEU Chi-restraints excluded: chain A4 residue 134 THR Chi-restraints excluded: chain A4 residue 142 VAL Chi-restraints excluded: chain A4 residue 165 VAL Chi-restraints excluded: chain A5 residue 34 GLN Chi-restraints excluded: chain A5 residue 39 VAL Chi-restraints excluded: chain A5 residue 49 LEU Chi-restraints excluded: chain A6 residue 57 THR Chi-restraints excluded: chain A6 residue 70 VAL Chi-restraints excluded: chain A6 residue 87 ILE Chi-restraints excluded: chain A6 residue 88 LYS Chi-restraints excluded: chain A8 residue 44 CYS Chi-restraints excluded: chain A8 residue 54 VAL Chi-restraints excluded: chain A8 residue 84 VAL Chi-restraints excluded: chain A8 residue 96 ARG Chi-restraints excluded: chain A8 residue 107 ARG Chi-restraints excluded: chain A8 residue 152 SER Chi-restraints excluded: chain A8 residue 153 SER Chi-restraints excluded: chain A8 residue 160 SER Chi-restraints excluded: chain AE residue 109 GLU Chi-restraints excluded: chain AE residue 117 ASP Chi-restraints excluded: chain AE residue 159 ASP Chi-restraints excluded: chain AE residue 175 THR Chi-restraints excluded: chain AE residue 192 VAL Chi-restraints excluded: chain AE residue 210 VAL Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AE residue 216 CYS Chi-restraints excluded: chain AE residue 246 ILE Chi-restraints excluded: chain AE residue 338 ARG Chi-restraints excluded: chain AE residue 364 ILE Chi-restraints excluded: chain AE residue 379 CYS Chi-restraints excluded: chain AE residue 383 SER Chi-restraints excluded: chain AF residue 99 THR Chi-restraints excluded: chain AF residue 141 VAL Chi-restraints excluded: chain AF residue 182 MET Chi-restraints excluded: chain AF residue 205 LYS Chi-restraints excluded: chain AF residue 216 VAL Chi-restraints excluded: chain AF residue 255 LEU Chi-restraints excluded: chain AF residue 259 MET Chi-restraints excluded: chain AF residue 416 TYR Chi-restraints excluded: chain AI residue 158 THR Chi-restraints excluded: chain AI residue 176 GLU Chi-restraints excluded: chain AI residue 203 ILE Chi-restraints excluded: chain AJ residue 12 LEU Chi-restraints excluded: chain AJ residue 18 THR Chi-restraints excluded: chain AJ residue 39 GLU Chi-restraints excluded: chain AJ residue 61 VAL Chi-restraints excluded: chain AJ residue 90 CYS Chi-restraints excluded: chain AK residue 31 VAL Chi-restraints excluded: chain AK residue 37 ASP Chi-restraints excluded: chain AK residue 295 ARG Chi-restraints excluded: chain AK residue 326 GLU Chi-restraints excluded: chain AN residue 35 GLN Chi-restraints excluded: chain AN residue 92 VAL Chi-restraints excluded: chain AN residue 109 TYR Chi-restraints excluded: chain AN residue 116 ILE Chi-restraints excluded: chain AN residue 143 VAL Chi-restraints excluded: chain AN residue 162 SER Chi-restraints excluded: chain AP residue 34 LEU Chi-restraints excluded: chain AP residue 46 ASN Chi-restraints excluded: chain AP residue 52 THR Chi-restraints excluded: chain AP residue 65 VAL Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 100 THR Chi-restraints excluded: chain AP residue 136 VAL Chi-restraints excluded: chain AP residue 186 THR Chi-restraints excluded: chain AP residue 209 ARG Chi-restraints excluded: chain AP residue 232 ILE Chi-restraints excluded: chain AP residue 255 VAL Chi-restraints excluded: chain AP residue 277 GLN Chi-restraints excluded: chain AP residue 358 TRP Chi-restraints excluded: chain AQ residue 55 PHE Chi-restraints excluded: chain AQ residue 59 THR Chi-restraints excluded: chain AQ residue 117 THR Chi-restraints excluded: chain AQ residue 153 VAL Chi-restraints excluded: chain AR residue 94 ARG Chi-restraints excluded: chain AR residue 147 THR Chi-restraints excluded: chain AR residue 158 VAL Chi-restraints excluded: chain AR residue 186 PHE Chi-restraints excluded: chain AR residue 263 LEU Chi-restraints excluded: chain AU residue 45 THR Chi-restraints excluded: chain AU residue 136 LEU Chi-restraints excluded: chain AU residue 185 SER Chi-restraints excluded: chain AU residue 189 ASN Chi-restraints excluded: chain AU residue 192 ASN Chi-restraints excluded: chain AU residue 194 LEU Chi-restraints excluded: chain AV residue 91 VAL Chi-restraints excluded: chain AV residue 224 GLU Chi-restraints excluded: chain AV residue 234 ASP Chi-restraints excluded: chain AW residue 35 THR Chi-restraints excluded: chain AW residue 58 ARG Chi-restraints excluded: chain AW residue 75 GLN Chi-restraints excluded: chain AW residue 76 LEU Chi-restraints excluded: chain AW residue 101 GLU Chi-restraints excluded: chain AW residue 106 HIS Chi-restraints excluded: chain AW residue 133 LEU Chi-restraints excluded: chain AW residue 138 VAL Chi-restraints excluded: chain AW residue 149 ILE Chi-restraints excluded: chain AW residue 236 GLU Chi-restraints excluded: chain AW residue 254 MET Chi-restraints excluded: chain AW residue 273 ILE Chi-restraints excluded: chain AX residue 98 ILE Chi-restraints excluded: chain AX residue 147 LEU Chi-restraints excluded: chain AX residue 219 ASP Chi-restraints excluded: chain AY residue 46 GLU Chi-restraints excluded: chain AY residue 58 LEU Chi-restraints excluded: chain AY residue 206 MET Chi-restraints excluded: chain AY residue 225 VAL Chi-restraints excluded: chain AY residue 256 LEU Chi-restraints excluded: chain Ab residue 56 ARG Chi-restraints excluded: chain Ab residue 74 ASP Chi-restraints excluded: chain Ab residue 167 VAL Chi-restraints excluded: chain Ab residue 192 VAL Chi-restraints excluded: chain Ab residue 347 MET Chi-restraints excluded: chain Ab residue 355 VAL Chi-restraints excluded: chain Ab residue 385 ILE Chi-restraints excluded: chain Ab residue 420 GLU Chi-restraints excluded: chain Ab residue 425 ARG Chi-restraints excluded: chain Ab residue 461 ASP Chi-restraints excluded: chain Ab residue 479 THR Chi-restraints excluded: chain Ad residue 100 ILE Chi-restraints excluded: chain Ad residue 151 GLN Chi-restraints excluded: chain Ad residue 157 VAL Chi-restraints excluded: chain Ad residue 173 SER Chi-restraints excluded: chain Ad residue 200 ILE Chi-restraints excluded: chain Ad residue 227 ARG Chi-restraints excluded: chain Ad residue 245 ASP Chi-restraints excluded: chain Ae residue 74 SER Chi-restraints excluded: chain Ae residue 76 LEU Chi-restraints excluded: chain Ae residue 87 VAL Chi-restraints excluded: chain Ae residue 100 HIS Chi-restraints excluded: chain Ae residue 117 SER Chi-restraints excluded: chain Ae residue 127 CYS Chi-restraints excluded: chain Ae residue 161 LEU Chi-restraints excluded: chain Af residue 72 ASP Chi-restraints excluded: chain Af residue 94 ASP Chi-restraints excluded: chain Af residue 127 MET Chi-restraints excluded: chain Af residue 129 THR Chi-restraints excluded: chain Af residue 136 GLN Chi-restraints excluded: chain Af residue 146 ASN Chi-restraints excluded: chain Af residue 161 VAL Chi-restraints excluded: chain Af residue 173 VAL Chi-restraints excluded: chain Ag residue 117 LEU Chi-restraints excluded: chain Ag residue 127 THR Chi-restraints excluded: chain Ag residue 134 ARG Chi-restraints excluded: chain Ag residue 209 LEU Chi-restraints excluded: chain Aj residue 27 VAL Chi-restraints excluded: chain Aj residue 80 SER Chi-restraints excluded: chain Aj residue 103 ASN Chi-restraints excluded: chain Aj residue 210 ASP Chi-restraints excluded: chain Aj residue 259 ILE Chi-restraints excluded: chain Al residue 45 ILE Chi-restraints excluded: chain Al residue 50 MET Chi-restraints excluded: chain Al residue 62 VAL Chi-restraints excluded: chain Al residue 77 ASP Chi-restraints excluded: chain Al residue 93 ASP Chi-restraints excluded: chain Al residue 119 VAL Chi-restraints excluded: chain Al residue 179 GLU Chi-restraints excluded: chain Al residue 193 SER Chi-restraints excluded: chain Al residue 208 VAL Chi-restraints excluded: chain Ao residue 27 ASP Chi-restraints excluded: chain Ao residue 47 LEU Chi-restraints excluded: chain Ao residue 49 GLU Chi-restraints excluded: chain Ao residue 87 GLU Chi-restraints excluded: chain Ao residue 90 ASP Chi-restraints excluded: chain Ao residue 136 THR Chi-restraints excluded: chain Ao residue 240 LEU Chi-restraints excluded: chain Ao residue 243 LYS Chi-restraints excluded: chain Ap residue 39 LYS Chi-restraints excluded: chain Ap residue 154 HIS Chi-restraints excluded: chain Ap residue 155 ILE Chi-restraints excluded: chain Ap residue 169 MET Chi-restraints excluded: chain Ap residue 278 ASN Chi-restraints excluded: chain Ap residue 291 VAL Chi-restraints excluded: chain At residue 20 HIS Chi-restraints excluded: chain At residue 43 ILE Chi-restraints excluded: chain At residue 104 ARG Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain At residue 144 VAL Chi-restraints excluded: chain At residue 153 LEU Chi-restraints excluded: chain Av residue 37 MET Chi-restraints excluded: chain Av residue 71 VAL Chi-restraints excluded: chain Av residue 164 ARG Chi-restraints excluded: chain Av residue 177 LEU Chi-restraints excluded: chain Av residue 200 GLN Chi-restraints excluded: chain Av residue 216 SER Chi-restraints excluded: chain Av residue 224 THR Chi-restraints excluded: chain Av residue 225 SER Chi-restraints excluded: chain Av residue 228 ASP Chi-restraints excluded: chain BA residue 133 THR Chi-restraints excluded: chain BA residue 151 ASP Chi-restraints excluded: chain BA residue 172 GLU Chi-restraints excluded: chain BA residue 190 THR Chi-restraints excluded: chain BA residue 212 VAL Chi-restraints excluded: chain BA residue 217 LEU Chi-restraints excluded: chain BA residue 266 LEU Chi-restraints excluded: chain BA residue 330 ASP Chi-restraints excluded: chain BA residue 336 THR Chi-restraints excluded: chain BA residue 342 THR Chi-restraints excluded: chain BA residue 349 LEU Chi-restraints excluded: chain BA residue 401 THR Chi-restraints excluded: chain BA residue 664 HIS Chi-restraints excluded: chain BA residue 689 LEU Chi-restraints excluded: chain BA residue 756 CYS Chi-restraints excluded: chain BA residue 757 THR Chi-restraints excluded: chain BB residue 82 HIS Chi-restraints excluded: chain BB residue 90 LYS Chi-restraints excluded: chain BB residue 94 THR Chi-restraints excluded: chain BB residue 105 LEU Chi-restraints excluded: chain BB residue 117 LEU Chi-restraints excluded: chain BB residue 124 GLU Chi-restraints excluded: chain BB residue 128 HIS Chi-restraints excluded: chain BB residue 135 TYR Chi-restraints excluded: chain BB residue 210 THR Chi-restraints excluded: chain BB residue 230 THR Chi-restraints excluded: chain BB residue 243 ILE Chi-restraints excluded: chain BB residue 255 LEU Chi-restraints excluded: chain BB residue 395 GLU Chi-restraints excluded: chain BB residue 403 THR Chi-restraints excluded: chain BC residue 108 GLN Chi-restraints excluded: chain BC residue 126 GLU Chi-restraints excluded: chain BC residue 207 GLN Chi-restraints excluded: chain BC residue 210 GLN Chi-restraints excluded: chain BC residue 243 VAL Chi-restraints excluded: chain BC residue 309 PHE Chi-restraints excluded: chain BC residue 343 MET Chi-restraints excluded: chain BC residue 356 LEU Chi-restraints excluded: chain BC residue 362 VAL Chi-restraints excluded: chain BC residue 364 MET Chi-restraints excluded: chain BC residue 374 LEU Chi-restraints excluded: chain BC residue 461 ASP Chi-restraints excluded: chain BC residue 493 GLU Chi-restraints excluded: chain BC residue 522 LEU Chi-restraints excluded: chain BC residue 523 TYR Chi-restraints excluded: chain BE residue 34 LEU Chi-restraints excluded: chain BE residue 54 LEU Chi-restraints excluded: chain BE residue 63 VAL Chi-restraints excluded: chain BE residue 91 ILE Chi-restraints excluded: chain BE residue 95 LEU Chi-restraints excluded: chain BE residue 114 GLU Chi-restraints excluded: chain BE residue 241 LEU Chi-restraints excluded: chain BE residue 264 ASP Chi-restraints excluded: chain BE residue 266 LEU Chi-restraints excluded: chain BE residue 359 LYS Chi-restraints excluded: chain BE residue 385 LEU Chi-restraints excluded: chain BE residue 442 THR Chi-restraints excluded: chain BF residue 26 VAL Chi-restraints excluded: chain BF residue 27 THR Chi-restraints excluded: chain BF residue 181 THR Chi-restraints excluded: chain BF residue 192 GLU Chi-restraints excluded: chain BF residue 213 LEU Chi-restraints excluded: chain BF residue 235 GLU Chi-restraints excluded: chain BF residue 239 VAL Chi-restraints excluded: chain BF residue 316 MET Chi-restraints excluded: chain BF residue 345 LEU Chi-restraints excluded: chain BF residue 350 THR Chi-restraints excluded: chain BF residue 386 VAL Chi-restraints excluded: chain BG residue 35 GLN Chi-restraints excluded: chain BG residue 55 SER Chi-restraints excluded: chain BG residue 77 ILE Chi-restraints excluded: chain BG residue 121 SER Chi-restraints excluded: chain BG residue 134 CYS Chi-restraints excluded: chain BG residue 144 TRP Chi-restraints excluded: chain BG residue 148 LEU Chi-restraints excluded: chain BG residue 149 THR Chi-restraints excluded: chain BG residue 152 TYR Chi-restraints excluded: chain BG residue 177 ASP Chi-restraints excluded: chain BG residue 183 ARG Chi-restraints excluded: chain BG residue 295 ARG Chi-restraints excluded: chain BH residue 71 LYS Chi-restraints excluded: chain BH residue 80 MET Chi-restraints excluded: chain BH residue 119 VAL Chi-restraints excluded: chain BH residue 146 GLU Chi-restraints excluded: chain BH residue 159 ILE Chi-restraints excluded: chain BH residue 173 LEU Chi-restraints excluded: chain BH residue 233 THR Chi-restraints excluded: chain BH residue 255 PHE Chi-restraints excluded: chain BH residue 257 ASP Chi-restraints excluded: chain BI residue 140 PHE Chi-restraints excluded: chain BI residue 151 MET Chi-restraints excluded: chain BI residue 192 THR Chi-restraints excluded: chain BI residue 215 VAL Chi-restraints excluded: chain BI residue 219 ASP Chi-restraints excluded: chain BI residue 254 ARG Chi-restraints excluded: chain BI residue 259 LEU Chi-restraints excluded: chain BI residue 270 ILE Chi-restraints excluded: chain BI residue 319 ARG Chi-restraints excluded: chain BI residue 337 VAL Chi-restraints excluded: chain BJ residue 258 HIS Chi-restraints excluded: chain BJ residue 264 LEU Chi-restraints excluded: chain BJ residue 266 GLN Chi-restraints excluded: chain BK residue 134 SER Chi-restraints excluded: chain BK residue 141 ILE Chi-restraints excluded: chain BK residue 300 TRP Chi-restraints excluded: chain BK residue 349 VAL Chi-restraints excluded: chain BL residue 50 HIS Chi-restraints excluded: chain BL residue 79 LYS Chi-restraints excluded: chain BL residue 123 LEU Chi-restraints excluded: chain BL residue 237 ASN Chi-restraints excluded: chain BL residue 257 ILE Chi-restraints excluded: chain BM residue 49 ASP Chi-restraints excluded: chain BM residue 133 MET Chi-restraints excluded: chain BM residue 216 HIS Chi-restraints excluded: chain BM residue 241 MET Chi-restraints excluded: chain BM residue 256 LYS Chi-restraints excluded: chain BM residue 258 SER Chi-restraints excluded: chain BN residue 41 THR Chi-restraints excluded: chain BN residue 48 THR Chi-restraints excluded: chain BN residue 55 VAL Chi-restraints excluded: chain BN residue 70 HIS Chi-restraints excluded: chain BN residue 74 GLU Chi-restraints excluded: chain BN residue 75 VAL Chi-restraints excluded: chain BN residue 177 ARG Chi-restraints excluded: chain BN residue 180 GLU Chi-restraints excluded: chain BN residue 209 LYS Chi-restraints excluded: chain BO residue 79 VAL Chi-restraints excluded: chain BO residue 86 THR Chi-restraints excluded: chain BO residue 88 ARG Chi-restraints excluded: chain BO residue 106 GLU Chi-restraints excluded: chain BO residue 107 LEU Chi-restraints excluded: chain BO residue 117 LEU Chi-restraints excluded: chain BO residue 174 ILE Chi-restraints excluded: chain BO residue 229 SER Chi-restraints excluded: chain BP residue 39 LEU Chi-restraints excluded: chain BP residue 51 MET Chi-restraints excluded: chain BP residue 57 CYS Chi-restraints excluded: chain BP residue 72 GLN Chi-restraints excluded: chain BP residue 176 THR Chi-restraints excluded: chain BP residue 180 ASP Chi-restraints excluded: chain BP residue 224 VAL Chi-restraints excluded: chain BQ residue 65 CYS Chi-restraints excluded: chain BQ residue 101 ASP Chi-restraints excluded: chain BQ residue 115 ASP Chi-restraints excluded: chain BQ residue 204 ASP Chi-restraints excluded: chain BQ residue 218 MET Chi-restraints excluded: chain BR residue 19 TYR Chi-restraints excluded: chain BR residue 41 LEU Chi-restraints excluded: chain BR residue 49 LYS Chi-restraints excluded: chain BR residue 84 ASN Chi-restraints excluded: chain BR residue 110 LEU Chi-restraints excluded: chain BR residue 111 PHE Chi-restraints excluded: chain BR residue 143 ILE Chi-restraints excluded: chain BR residue 176 GLU Chi-restraints excluded: chain BR residue 179 ILE Chi-restraints excluded: chain BS residue 31 ASP Chi-restraints excluded: chain BS residue 66 ILE Chi-restraints excluded: chain BS residue 99 VAL Chi-restraints excluded: chain BT residue 89 VAL Chi-restraints excluded: chain BU residue 104 GLU Chi-restraints excluded: chain BU residue 114 THR Chi-restraints excluded: chain BU residue 141 GLU Chi-restraints excluded: chain BV residue 28 ASP Chi-restraints excluded: chain BV residue 127 SER Chi-restraints excluded: chain BV residue 167 GLN Chi-restraints excluded: chain BW residue 117 LYS Chi-restraints excluded: chain BW residue 122 SER Chi-restraints excluded: chain BW residue 125 CYS Chi-restraints excluded: chain BW residue 149 ASN Chi-restraints excluded: chain BW residue 174 ILE Chi-restraints excluded: chain BW residue 175 THR Chi-restraints excluded: chain BX residue 67 VAL Chi-restraints excluded: chain BX residue 68 ASP Chi-restraints excluded: chain BX residue 141 ILE Chi-restraints excluded: chain BX residue 170 LEU Chi-restraints excluded: chain BX residue 171 THR Chi-restraints excluded: chain BX residue 173 HIS Chi-restraints excluded: chain BY residue 79 LYS Chi-restraints excluded: chain BY residue 129 ASP Chi-restraints excluded: chain BY residue 156 SER Chi-restraints excluded: chain BZ residue 21 ILE Chi-restraints excluded: chain BZ residue 149 THR Chi-restraints excluded: chain Ba residue 15 PHE Chi-restraints excluded: chain Ba residue 35 ILE Chi-restraints excluded: chain Ba residue 88 VAL Chi-restraints excluded: chain Ba residue 108 CYS Chi-restraints excluded: chain Ba residue 113 VAL Chi-restraints excluded: chain Bb residue 44 HIS Chi-restraints excluded: chain Bb residue 53 ARG Chi-restraints excluded: chain Bb residue 66 GLU Chi-restraints excluded: chain Bb residue 92 LEU Chi-restraints excluded: chain Bb residue 112 LEU Chi-restraints excluded: chain Bc residue 82 GLU Chi-restraints excluded: chain Bd residue 3 ASP Chi-restraints excluded: chain Bd residue 69 LEU Chi-restraints excluded: chain Bd residue 102 LEU Chi-restraints excluded: chain Bd residue 117 THR Chi-restraints excluded: chain Be residue 33 ILE Chi-restraints excluded: chain Be residue 77 ASP Chi-restraints excluded: chain Be residue 87 VAL Chi-restraints excluded: chain Bf residue 105 VAL Chi-restraints excluded: chain Bg residue 93 GLU Chi-restraints excluded: chain Bh residue 18 SER Chi-restraints excluded: chain Bh residue 37 GLN Chi-restraints excluded: chain Bh residue 45 SER Chi-restraints excluded: chain Bh residue 53 MET Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1547 random chunks: chunk 922 optimal weight: 6.9990 chunk 595 optimal weight: 0.9990 chunk 890 optimal weight: 5.9990 chunk 449 optimal weight: 0.0770 chunk 292 optimal weight: 4.9990 chunk 288 optimal weight: 5.9990 chunk 947 optimal weight: 10.0000 chunk 1015 optimal weight: 1.9990 chunk 737 optimal weight: 10.0000 chunk 138 optimal weight: 0.6980 chunk 1172 optimal weight: 50.0000 overall best weight: 1.7544 ------------------------------------------------------------------------------- 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 ** 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 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AP 131 ASN AP 346 HIS AR 204 HIS ** AU 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 19 ASN ** 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 84 ASN ** Ab 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Ad 221 GLN ** Ad 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ae 48 ASN ** Ae 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Af 142 ASN Af 146 ASN ** Af 164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aj 23 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Aj 175 HIS ** Aj 275 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Al 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Al 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 61 ASN Ap 132 HIS ** Ap 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** At 20 HIS ** Av 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Av 235 ASN BA 576 ASN ** BC 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BC 159 ASN ** BC 165 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 207 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 262 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BE 12 GLN BG 35 GLN ** BG 340 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 312 GLN BK 212 GLN ** 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 160 GLN ** BU 121 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BX 120 ASN ** BY 81 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BZ 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8145 moved from start: 0.4247 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.076 138322 Z= 0.235 Angle : 0.624 12.096 190159 Z= 0.318 Chirality : 0.042 0.298 20850 Planarity : 0.005 0.096 22624 Dihedral : 15.527 179.906 26206 Min Nonbonded Distance : 1.953 Molprobity Statistics. All-atom Clashscore : 12.96 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.69 % Favored : 94.23 % Rotamer: Outliers : 4.29 % Allowed : 19.74 % Favored : 75.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.72 % Cis-general : 0.01 % Twisted Proline : 1.04 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.34 (0.07), residues: 14660 helix: 0.74 (0.07), residues: 5922 sheet: -0.52 (0.15), residues: 1177 loop : -0.94 (0.07), residues: 7561 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.001 TRPBB 405 HIS 0.011 0.001 HISBG 36 PHE 0.029 0.001 PHEAR 186 TYR 0.024 0.001 TYRAj 120 ARG 0.013 0.000 ARGBc 37 *********************** 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 2475 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 526 poor density : 1949 time to evaluate : 11.105 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: A1 61 THR cc_start: 0.9195 (OUTLIER) cc_final: 0.8766 (p) REVERT: A1 62 GLN cc_start: 0.8552 (OUTLIER) cc_final: 0.7902 (tt0) REVERT: A1 72 GLU cc_start: 0.8652 (mm-30) cc_final: 0.8375 (mp0) REVERT: A1 97 ARG cc_start: 0.8471 (pmm-80) cc_final: 0.8088 (ptp90) REVERT: A1 207 ASP cc_start: 0.6879 (p0) cc_final: 0.6621 (p0) REVERT: A2 66 GLU cc_start: 0.8175 (tt0) cc_final: 0.7823 (tp30) REVERT: A2 189 GLU cc_start: 0.8466 (OUTLIER) cc_final: 0.7954 (tt0) REVERT: A2 196 MET cc_start: 0.8592 (tpp) cc_final: 0.8364 (tpp) REVERT: A2 289 GLN cc_start: 0.9098 (OUTLIER) cc_final: 0.8321 (tt0) REVERT: A2 381 GLU cc_start: 0.8987 (pp20) cc_final: 0.8387 (mm-30) REVERT: A2 415 ASN cc_start: 0.8367 (OUTLIER) cc_final: 0.8120 (m110) REVERT: A2 470 ASP cc_start: 0.8638 (p0) cc_final: 0.8325 (p0) REVERT: A3 65 ILE cc_start: 0.9082 (mt) cc_final: 0.8821 (pt) REVERT: A3 95 GLN cc_start: 0.8885 (mt0) cc_final: 0.8079 (mm-40) REVERT: A3 140 ASP cc_start: 0.8985 (OUTLIER) cc_final: 0.8565 (p0) REVERT: A4 93 ARG cc_start: 0.8085 (ptp90) cc_final: 0.7742 (mtt90) REVERT: A5 30 LYS cc_start: 0.9045 (mtpp) cc_final: 0.8627 (mttm) REVERT: A5 34 GLN cc_start: 0.8539 (OUTLIER) cc_final: 0.7864 (mp10) REVERT: A6 73 ASP cc_start: 0.9261 (t0) cc_final: 0.8996 (t0) REVERT: A8 45 GLU cc_start: 0.9284 (tm-30) cc_final: 0.8938 (tm-30) REVERT: A8 109 TYR cc_start: 0.9107 (m-80) cc_final: 0.8472 (m-80) REVERT: A8 133 LYS cc_start: 0.9118 (tttm) cc_final: 0.8873 (ttmt) REVERT: A9 97 ARG cc_start: 0.8057 (mtm180) cc_final: 0.7807 (mtp180) REVERT: AE 109 GLU cc_start: 0.8194 (OUTLIER) cc_final: 0.7960 (mp0) REVERT: AE 140 MET cc_start: 0.8757 (mtp) cc_final: 0.8506 (mtm) REVERT: AE 338 ARG cc_start: 0.9084 (OUTLIER) cc_final: 0.8037 (ttt90) REVERT: AF 186 ARG cc_start: 0.8053 (mtp85) cc_final: 0.7812 (mtt-85) REVERT: AF 195 TYR cc_start: 0.8732 (m-80) cc_final: 0.7929 (m-80) REVERT: AI 212 ASP cc_start: 0.8106 (p0) cc_final: 0.7855 (p0) REVERT: AJ 12 LEU cc_start: 0.8803 (OUTLIER) cc_final: 0.8420 (tt) REVERT: AJ 50 ASP cc_start: 0.7784 (t0) cc_final: 0.7323 (t0) REVERT: AJ 65 ASP cc_start: 0.7925 (t70) cc_final: 0.7567 (t70) REVERT: AK 326 GLU cc_start: 0.7642 (OUTLIER) cc_final: 0.6962 (tm-30) REVERT: AN 35 GLN cc_start: 0.8876 (OUTLIER) cc_final: 0.6566 (tp40) REVERT: AN 77 MET cc_start: 0.8449 (tpt) cc_final: 0.7964 (tpt) REVERT: AN 88 ILE cc_start: 0.9285 (mm) cc_final: 0.9062 (mm) REVERT: AN 109 TYR cc_start: 0.5405 (OUTLIER) cc_final: 0.4719 (m-80) REVERT: AN 154 GLU cc_start: 0.8970 (mt-10) cc_final: 0.8747 (mt-10) REVERT: AP 132 ASP cc_start: 0.8530 (m-30) cc_final: 0.8272 (m-30) REVERT: AP 186 THR cc_start: 0.9071 (OUTLIER) cc_final: 0.8866 (m) REVERT: AP 275 MET cc_start: 0.8902 (mmm) cc_final: 0.8242 (mmm) REVERT: AP 277 GLN cc_start: 0.8320 (OUTLIER) cc_final: 0.7954 (mt0) REVERT: AP 358 TRP cc_start: 0.8695 (OUTLIER) cc_final: 0.8128 (p90) REVERT: AQ 30 ARG cc_start: 0.7115 (mpt90) cc_final: 0.6719 (mtm180) REVERT: AQ 36 TYR cc_start: 0.8839 (p90) cc_final: 0.8583 (p90) REVERT: AQ 44 ILE cc_start: 0.7513 (OUTLIER) cc_final: 0.7171 (pt) REVERT: AQ 57 MET cc_start: 0.8597 (mmt) cc_final: 0.8275 (mmt) REVERT: AQ 82 THR cc_start: 0.9180 (m) cc_final: 0.8565 (p) REVERT: AR 96 LEU cc_start: 0.9359 (mt) cc_final: 0.9137 (mt) REVERT: AR 206 GLN cc_start: 0.8064 (pm20) cc_final: 0.7418 (pm20) REVERT: AR 253 LYS cc_start: 0.8693 (ptmm) cc_final: 0.8351 (tmmt) REVERT: AU 37 LYS cc_start: 0.8583 (mtpt) cc_final: 0.7898 (mmtt) REVERT: AU 53 GLN cc_start: 0.8777 (tm-30) cc_final: 0.8512 (tm-30) REVERT: AU 194 LEU cc_start: 0.8622 (OUTLIER) cc_final: 0.8372 (tt) REVERT: AV 101 ARG cc_start: 0.8601 (ttt180) cc_final: 0.8334 (tpp80) REVERT: AV 226 MET cc_start: 0.8452 (mmt) cc_final: 0.7727 (mmt) REVERT: AW 76 LEU cc_start: 0.9267 (OUTLIER) cc_final: 0.9003 (pt) REVERT: AW 106 HIS cc_start: 0.8398 (OUTLIER) cc_final: 0.7754 (t70) REVERT: AW 146 ASP cc_start: 0.8561 (t0) cc_final: 0.8284 (t0) REVERT: AX 92 SER cc_start: 0.9147 (m) cc_final: 0.8753 (t) REVERT: AX 147 LEU cc_start: 0.9030 (OUTLIER) cc_final: 0.8765 (tp) REVERT: AX 167 MET cc_start: 0.8843 (ttm) cc_final: 0.8400 (ttp) REVERT: AY 52 ASP cc_start: 0.8739 (t0) cc_final: 0.8325 (t0) REVERT: Ab 280 MET cc_start: 0.8691 (tpp) cc_final: 0.8023 (ttt) REVERT: Ab 385 ILE cc_start: 0.8869 (OUTLIER) cc_final: 0.8647 (pt) REVERT: Ab 420 GLU cc_start: 0.8668 (OUTLIER) cc_final: 0.7842 (mp0) REVERT: Ad 62 ASP cc_start: 0.8182 (t0) cc_final: 0.7933 (t0) REVERT: Ad 67 MET cc_start: 0.8055 (tmt) cc_final: 0.7551 (tpt) REVERT: Ad 100 ILE cc_start: 0.8624 (OUTLIER) cc_final: 0.8204 (pp) REVERT: Ad 174 PHE cc_start: 0.8096 (t80) cc_final: 0.7676 (t80) REVERT: Ad 184 ASP cc_start: 0.8777 (t0) cc_final: 0.8455 (t0) REVERT: Ad 200 ILE cc_start: 0.9427 (OUTLIER) cc_final: 0.8971 (pt) REVERT: Ad 227 ARG cc_start: 0.8605 (OUTLIER) cc_final: 0.8307 (ptp-110) REVERT: Ad 277 TYR cc_start: 0.9060 (p90) cc_final: 0.8819 (p90) REVERT: Ae 76 LEU cc_start: 0.9308 (OUTLIER) cc_final: 0.8936 (pp) REVERT: Af 117 GLU cc_start: 0.8625 (tm-30) cc_final: 0.8336 (tt0) REVERT: Af 127 MET cc_start: 0.8415 (OUTLIER) cc_final: 0.8003 (tpt) REVERT: Af 129 THR cc_start: 0.9654 (OUTLIER) cc_final: 0.9259 (m) REVERT: Af 141 GLU cc_start: 0.8223 (pm20) cc_final: 0.7550 (pm20) REVERT: Ag 117 LEU cc_start: 0.8488 (OUTLIER) cc_final: 0.8126 (pt) REVERT: Ag 255 GLU cc_start: 0.8973 (pp20) cc_final: 0.8720 (pp20) REVERT: Aj 83 GLU cc_start: 0.7984 (mm-30) cc_final: 0.7731 (mm-30) REVERT: Aj 109 GLN cc_start: 0.8536 (tt0) cc_final: 0.8217 (tt0) REVERT: Aj 210 ASP cc_start: 0.7262 (OUTLIER) cc_final: 0.6696 (m-30) REVERT: Aj 259 ILE cc_start: 0.7343 (OUTLIER) cc_final: 0.6701 (pt) REVERT: Al 44 ASN cc_start: 0.8601 (m-40) cc_final: 0.8169 (m110) REVERT: Al 45 ILE cc_start: 0.7837 (OUTLIER) cc_final: 0.7525 (pt) REVERT: Ao 133 ILE cc_start: 0.9546 (mm) cc_final: 0.9229 (mt) REVERT: Ao 240 LEU cc_start: 0.9395 (OUTLIER) cc_final: 0.8941 (mp) REVERT: Ao 242 ASP cc_start: 0.8776 (t0) cc_final: 0.8500 (t0) REVERT: Ap 43 TYR cc_start: 0.9177 (m-80) cc_final: 0.8866 (m-80) REVERT: Ap 107 MET cc_start: 0.7359 (ttp) cc_final: 0.7085 (ttp) REVERT: Ap 127 LEU cc_start: 0.8524 (OUTLIER) cc_final: 0.8276 (tt) REVERT: Ap 169 MET cc_start: 0.8307 (OUTLIER) cc_final: 0.8033 (ttt) REVERT: At 41 GLU cc_start: 0.8483 (pt0) cc_final: 0.8164 (pt0) REVERT: At 104 ARG cc_start: 0.9208 (OUTLIER) cc_final: 0.8203 (ttm110) REVERT: At 152 GLU cc_start: 0.8078 (pp20) cc_final: 0.7665 (pp20) REVERT: At 153 LEU cc_start: 0.7873 (OUTLIER) cc_final: 0.7423 (mm) REVERT: Av 53 LYS cc_start: 0.8791 (ptpt) cc_final: 0.8477 (mtmm) REVERT: Av 149 ASP cc_start: 0.8146 (m-30) cc_final: 0.7902 (m-30) REVERT: Av 164 ARG cc_start: 0.8921 (OUTLIER) cc_final: 0.8599 (ptp-170) REVERT: BA 156 ASP cc_start: 0.8145 (p0) cc_final: 0.7812 (p0) REVERT: BA 172 GLU cc_start: 0.8204 (OUTLIER) cc_final: 0.7874 (mp0) REVERT: BA 231 TYR cc_start: 0.6521 (t80) cc_final: 0.5998 (t80) REVERT: BA 357 MET cc_start: 0.8483 (mmm) cc_final: 0.8236 (mmm) REVERT: BA 579 ASP cc_start: 0.8796 (t0) cc_final: 0.8511 (t0) REVERT: BA 664 HIS cc_start: 0.9600 (OUTLIER) cc_final: 0.8571 (p-80) REVERT: BB 177 MET cc_start: 0.8922 (mmm) cc_final: 0.8222 (mtm) REVERT: BB 191 GLU cc_start: 0.8892 (tp30) cc_final: 0.8539 (mm-30) REVERT: BC 115 GLN cc_start: 0.9146 (OUTLIER) cc_final: 0.8727 (pt0) REVERT: BC 126 GLU cc_start: 0.8766 (OUTLIER) cc_final: 0.8379 (pm20) REVERT: BC 207 GLN cc_start: 0.8793 (OUTLIER) cc_final: 0.8521 (pp30) REVERT: BC 210 GLN cc_start: 0.8882 (OUTLIER) cc_final: 0.8606 (pm20) REVERT: BC 343 MET cc_start: 0.8681 (OUTLIER) cc_final: 0.8263 (tpp) REVERT: BC 374 LEU cc_start: 0.8764 (OUTLIER) cc_final: 0.8470 (mp) REVERT: BC 427 LEU cc_start: 0.8989 (tp) cc_final: 0.8718 (tp) REVERT: BC 523 TYR cc_start: 0.8632 (OUTLIER) cc_final: 0.8105 (p90) REVERT: BE 359 LYS cc_start: 0.8295 (OUTLIER) cc_final: 0.8027 (ttmm) REVERT: BE 380 GLU cc_start: 0.7202 (mm-30) cc_final: 0.6911 (mm-30) REVERT: BE 409 GLU cc_start: 0.7814 (OUTLIER) cc_final: 0.7417 (tp30) REVERT: BF 192 GLU cc_start: 0.8809 (OUTLIER) cc_final: 0.8359 (mt-10) REVERT: BF 197 MET cc_start: 0.7915 (mtm) cc_final: 0.7712 (mtm) REVERT: BF 334 MET cc_start: 0.8581 (ttp) cc_final: 0.8364 (ttt) REVERT: BG 177 ASP cc_start: 0.8752 (OUTLIER) cc_final: 0.8101 (t70) REVERT: BG 183 ARG cc_start: 0.7012 (OUTLIER) cc_final: 0.6513 (mmm160) REVERT: BG 189 MET cc_start: 0.8157 (mmm) cc_final: 0.7768 (mmp) REVERT: BH 159 ILE cc_start: 0.9220 (OUTLIER) cc_final: 0.8975 (mt) REVERT: BI 108 GLU cc_start: 0.8113 (pp20) cc_final: 0.7905 (pp20) REVERT: BI 254 ARG cc_start: 0.7777 (OUTLIER) cc_final: 0.7528 (mpp-170) REVERT: BI 270 ILE cc_start: 0.9529 (OUTLIER) cc_final: 0.9234 (pp) REVERT: BI 319 ARG cc_start: 0.8183 (OUTLIER) cc_final: 0.7801 (tpt-90) REVERT: BJ 194 SER cc_start: 0.8220 (OUTLIER) cc_final: 0.7510 (p) REVERT: BJ 277 GLN cc_start: 0.8505 (mt0) cc_final: 0.8163 (mt0) REVERT: BK 85 ARG cc_start: 0.5476 (tpt-90) cc_final: 0.4303 (tpt90) REVERT: BK 95 HIS cc_start: 0.4648 (m90) cc_final: 0.4342 (m90) REVERT: BK 113 CYS cc_start: 0.8228 (p) cc_final: 0.7860 (p) REVERT: BK 141 ILE cc_start: 0.7230 (OUTLIER) cc_final: 0.6650 (pt) REVERT: BK 198 ASP cc_start: 0.8694 (t0) cc_final: 0.8316 (m-30) REVERT: BK 227 GLN cc_start: 0.7838 (tm-30) cc_final: 0.7471 (pp30) REVERT: BK 291 TYR cc_start: 0.8832 (t80) cc_final: 0.8563 (t80) REVERT: BK 366 MET cc_start: 0.8695 (mtp) cc_final: 0.8368 (mtp) REVERT: BK 369 GLU cc_start: 0.9002 (tp30) cc_final: 0.8733 (tp30) REVERT: BM 67 LEU cc_start: 0.9455 (mp) cc_final: 0.9216 (mt) REVERT: BM 148 LYS cc_start: 0.8561 (ptmt) cc_final: 0.8220 (mtpp) REVERT: BM 171 ASP cc_start: 0.8034 (p0) cc_final: 0.7794 (p0) REVERT: BM 200 GLU cc_start: 0.8897 (pp20) cc_final: 0.8642 (pp20) REVERT: BN 11 SER cc_start: 0.8573 (p) cc_final: 0.8197 (t) REVERT: BN 33 ARG cc_start: 0.7883 (ttp80) cc_final: 0.7606 (mtp-110) REVERT: BN 48 THR cc_start: 0.5604 (OUTLIER) cc_final: 0.5286 (p) REVERT: BN 98 GLU cc_start: 0.8711 (mt-10) cc_final: 0.8480 (mm-30) REVERT: BN 139 LYS cc_start: 0.7964 (mttt) cc_final: 0.7763 (pttt) REVERT: BO 107 LEU cc_start: 0.7741 (OUTLIER) cc_final: 0.7402 (mp) REVERT: BP 180 ASP cc_start: 0.7643 (OUTLIER) cc_final: 0.7416 (m-30) REVERT: BQ 204 ASP cc_start: 0.7785 (OUTLIER) cc_final: 0.7468 (p0) REVERT: BR 70 TYR cc_start: 0.6158 (p90) cc_final: 0.5887 (p90) REVERT: BR 75 ASP cc_start: 0.8303 (t0) cc_final: 0.8052 (t0) REVERT: BR 111 PHE cc_start: 0.8799 (OUTLIER) cc_final: 0.6748 (t80) REVERT: BR 143 ILE cc_start: 0.9424 (OUTLIER) cc_final: 0.8981 (pp) REVERT: BR 144 ASP cc_start: 0.9237 (t0) cc_final: 0.8920 (t0) REVERT: BR 179 ILE cc_start: 0.9015 (OUTLIER) cc_final: 0.8444 (mm) REVERT: BT 91 VAL cc_start: 0.9363 (p) cc_final: 0.9126 (t) REVERT: BU 104 GLU cc_start: 0.7656 (OUTLIER) cc_final: 0.6808 (pt0) REVERT: BV 65 LEU cc_start: 0.8650 (mt) cc_final: 0.8297 (mt) REVERT: BV 167 GLN cc_start: 0.8741 (OUTLIER) cc_final: 0.7646 (mp10) REVERT: BW 130 ASP cc_start: 0.8887 (p0) cc_final: 0.8464 (p0) REVERT: BX 112 PHE cc_start: 0.8567 (OUTLIER) cc_final: 0.8318 (m-10) REVERT: BY 83 LEU cc_start: 0.7562 (mm) cc_final: 0.7320 (mm) REVERT: BY 127 GLU cc_start: 0.7135 (mm-30) cc_final: 0.6835 (mm-30) REVERT: BY 164 GLN cc_start: 0.8132 (mt0) cc_final: 0.7681 (mt0) REVERT: Ba 15 PHE cc_start: 0.5482 (OUTLIER) cc_final: 0.4197 (m-80) REVERT: Ba 138 GLU cc_start: 0.8699 (tt0) cc_final: 0.8412 (tt0) REVERT: Bb 96 LYS cc_start: 0.9141 (mmtp) cc_final: 0.8760 (mmtt) REVERT: Bc 29 ARG cc_start: 0.8815 (ttt90) cc_final: 0.8581 (ttt90) REVERT: Bd 36 MET cc_start: 0.7556 (tpp) cc_final: 0.7178 (tpt) REVERT: Bg 102 LEU cc_start: 0.8651 (OUTLIER) cc_final: 0.8203 (mt) REVERT: Bh 28 ARG cc_start: 0.8074 (mtt180) cc_final: 0.7824 (mmt180) REVERT: Bh 37 GLN cc_start: 0.8157 (OUTLIER) cc_final: 0.7746 (pt0) outliers start: 526 outliers final: 395 residues processed: 2297 average time/residue: 1.1742 time to fit residues: 4704.5561 Evaluate side-chains 2364 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 467 poor density : 1897 time to evaluate : 10.992 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A0 residue 38 THR Chi-restraints excluded: chain A0 residue 92 SER Chi-restraints excluded: chain A0 residue 143 LEU Chi-restraints excluded: chain A0 residue 147 ASP Chi-restraints excluded: chain A1 residue 42 TRP Chi-restraints excluded: chain A1 residue 46 CYS Chi-restraints excluded: chain A1 residue 58 SER Chi-restraints excluded: chain A1 residue 61 THR Chi-restraints excluded: chain A1 residue 62 GLN Chi-restraints excluded: chain A1 residue 71 GLN Chi-restraints excluded: chain A1 residue 92 VAL Chi-restraints excluded: chain A1 residue 95 VAL Chi-restraints excluded: chain A1 residue 104 VAL Chi-restraints excluded: chain A1 residue 114 LEU Chi-restraints excluded: chain A1 residue 166 GLU Chi-restraints excluded: chain A2 residue 17 VAL Chi-restraints excluded: chain A2 residue 189 GLU Chi-restraints excluded: chain A2 residue 289 GLN Chi-restraints excluded: chain A2 residue 290 LEU Chi-restraints excluded: chain A2 residue 298 LEU Chi-restraints excluded: chain A2 residue 345 ILE Chi-restraints excluded: chain A2 residue 390 VAL Chi-restraints excluded: chain A2 residue 415 ASN Chi-restraints excluded: chain A2 residue 460 ASP Chi-restraints excluded: chain A2 residue 468 VAL Chi-restraints excluded: chain A3 residue 62 VAL Chi-restraints excluded: chain A3 residue 140 ASP Chi-restraints excluded: chain A3 residue 152 VAL Chi-restraints excluded: chain A3 residue 164 MET Chi-restraints excluded: chain A3 residue 172 MET Chi-restraints excluded: chain A3 residue 193 SER Chi-restraints excluded: chain A4 residue 9 VAL Chi-restraints excluded: chain A4 residue 39 ILE Chi-restraints excluded: chain A4 residue 84 ILE Chi-restraints excluded: chain A4 residue 94 GLU Chi-restraints excluded: chain A4 residue 104 THR Chi-restraints excluded: chain A4 residue 118 LEU Chi-restraints excluded: chain A4 residue 134 THR Chi-restraints excluded: chain A4 residue 142 VAL Chi-restraints excluded: chain A4 residue 165 VAL Chi-restraints excluded: chain A5 residue 34 GLN Chi-restraints excluded: chain A5 residue 39 VAL Chi-restraints excluded: chain A5 residue 49 LEU Chi-restraints excluded: chain A6 residue 57 THR Chi-restraints excluded: chain A6 residue 70 VAL Chi-restraints excluded: chain A6 residue 87 ILE Chi-restraints excluded: chain A6 residue 88 LYS Chi-restraints excluded: chain A8 residue 44 CYS Chi-restraints excluded: chain A8 residue 54 VAL Chi-restraints excluded: chain A8 residue 84 VAL Chi-restraints excluded: chain A8 residue 96 ARG Chi-restraints excluded: chain A8 residue 97 VAL Chi-restraints excluded: chain A8 residue 107 ARG Chi-restraints excluded: chain A8 residue 152 SER Chi-restraints excluded: chain A8 residue 153 SER Chi-restraints excluded: chain A8 residue 160 SER Chi-restraints excluded: chain A8 residue 161 ASN Chi-restraints excluded: chain A8 residue 174 GLN Chi-restraints excluded: chain AE residue 109 GLU Chi-restraints excluded: chain AE residue 117 ASP Chi-restraints excluded: chain AE residue 159 ASP Chi-restraints excluded: chain AE residue 175 THR Chi-restraints excluded: chain AE residue 192 VAL Chi-restraints excluded: chain AE residue 210 VAL Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AE residue 216 CYS Chi-restraints excluded: chain AE residue 246 ILE Chi-restraints excluded: chain AE residue 338 ARG Chi-restraints excluded: chain AE residue 364 ILE Chi-restraints excluded: chain AE residue 379 CYS Chi-restraints excluded: chain AE residue 383 SER Chi-restraints excluded: chain AF residue 99 THR Chi-restraints excluded: chain AF residue 141 VAL Chi-restraints excluded: chain AF residue 182 MET Chi-restraints excluded: chain AF residue 196 THR Chi-restraints excluded: chain AF residue 205 LYS Chi-restraints excluded: chain AF residue 216 VAL Chi-restraints excluded: chain AF residue 259 MET Chi-restraints excluded: chain AF residue 416 TYR Chi-restraints excluded: chain AI residue 22 VAL Chi-restraints excluded: chain AI residue 158 THR Chi-restraints excluded: chain AI residue 176 GLU Chi-restraints excluded: chain AI residue 203 ILE Chi-restraints excluded: chain AI residue 218 LEU Chi-restraints excluded: chain AJ residue 12 LEU Chi-restraints excluded: chain AJ residue 18 THR Chi-restraints excluded: chain AJ residue 39 GLU Chi-restraints excluded: chain AJ residue 61 VAL Chi-restraints excluded: chain AJ residue 90 CYS Chi-restraints excluded: chain AK residue 31 VAL Chi-restraints excluded: chain AK residue 37 ASP Chi-restraints excluded: chain AK residue 238 LEU Chi-restraints excluded: chain AK residue 295 ARG Chi-restraints excluded: chain AK residue 300 ASP Chi-restraints excluded: chain AK residue 326 GLU Chi-restraints excluded: chain AN residue 35 GLN Chi-restraints excluded: chain AN residue 92 VAL Chi-restraints excluded: chain AN residue 109 TYR Chi-restraints excluded: chain AN residue 116 ILE Chi-restraints excluded: chain AN residue 143 VAL Chi-restraints excluded: chain AN residue 162 SER Chi-restraints excluded: chain AP residue 31 ILE Chi-restraints excluded: chain AP residue 34 LEU Chi-restraints excluded: chain AP residue 46 ASN Chi-restraints excluded: chain AP residue 52 THR Chi-restraints excluded: chain AP residue 65 VAL Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 98 THR Chi-restraints excluded: chain AP residue 100 THR Chi-restraints excluded: chain AP residue 136 VAL Chi-restraints excluded: chain AP residue 186 THR Chi-restraints excluded: chain AP residue 209 ARG Chi-restraints excluded: chain AP residue 232 ILE Chi-restraints excluded: chain AP residue 255 VAL Chi-restraints excluded: chain AP residue 277 GLN Chi-restraints excluded: chain AP residue 358 TRP Chi-restraints excluded: chain AQ residue 44 ILE Chi-restraints excluded: chain AQ residue 55 PHE Chi-restraints excluded: chain AQ residue 59 THR Chi-restraints excluded: chain AQ residue 117 THR Chi-restraints excluded: chain AQ residue 153 VAL Chi-restraints excluded: chain AR residue 55 LEU Chi-restraints excluded: chain AR residue 94 ARG Chi-restraints excluded: chain AR residue 147 THR Chi-restraints excluded: chain AR residue 158 VAL Chi-restraints excluded: chain AR residue 163 VAL Chi-restraints excluded: chain AR residue 186 PHE Chi-restraints excluded: chain AR residue 214 SER Chi-restraints excluded: chain AR residue 263 LEU Chi-restraints excluded: chain AU residue 45 THR Chi-restraints excluded: chain AU residue 136 LEU Chi-restraints excluded: chain AU residue 163 LEU Chi-restraints excluded: chain AU residue 185 SER Chi-restraints excluded: chain AU residue 189 ASN Chi-restraints excluded: chain AU residue 192 ASN Chi-restraints excluded: chain AU residue 194 LEU Chi-restraints excluded: chain AV residue 91 VAL Chi-restraints excluded: chain AV residue 224 GLU Chi-restraints excluded: chain AV residue 234 ASP Chi-restraints excluded: chain AW residue 35 THR Chi-restraints excluded: chain AW residue 58 ARG Chi-restraints excluded: chain AW residue 75 GLN Chi-restraints excluded: chain AW residue 76 LEU Chi-restraints excluded: chain AW residue 101 GLU Chi-restraints excluded: chain AW residue 106 HIS Chi-restraints excluded: chain AW residue 133 LEU Chi-restraints excluded: chain AW residue 138 VAL Chi-restraints excluded: chain AW residue 149 ILE Chi-restraints excluded: chain AW residue 181 MET Chi-restraints excluded: chain AW residue 236 GLU Chi-restraints excluded: chain AW residue 240 MET Chi-restraints excluded: chain AW residue 254 MET Chi-restraints excluded: chain AW residue 273 ILE Chi-restraints excluded: chain AX residue 98 ILE Chi-restraints excluded: chain AX residue 147 LEU Chi-restraints excluded: chain AX residue 219 ASP Chi-restraints excluded: chain AY residue 46 GLU Chi-restraints excluded: chain AY residue 58 LEU Chi-restraints excluded: chain AY residue 206 MET Chi-restraints excluded: chain AY residue 225 VAL Chi-restraints excluded: chain AY residue 256 LEU Chi-restraints excluded: chain Ab residue 56 ARG Chi-restraints excluded: chain Ab residue 74 ASP Chi-restraints excluded: chain Ab residue 76 MET Chi-restraints excluded: chain Ab residue 84 ASN Chi-restraints excluded: chain Ab residue 167 VAL Chi-restraints excluded: chain Ab residue 192 VAL Chi-restraints excluded: chain Ab residue 253 ILE Chi-restraints excluded: chain Ab residue 347 MET Chi-restraints excluded: chain Ab residue 355 VAL Chi-restraints excluded: chain Ab residue 385 ILE Chi-restraints excluded: chain Ab residue 420 GLU Chi-restraints excluded: chain Ab residue 425 ARG Chi-restraints excluded: chain Ab residue 461 ASP Chi-restraints excluded: chain Ab residue 479 THR Chi-restraints excluded: chain Ad residue 100 ILE Chi-restraints excluded: chain Ad residue 123 ASN Chi-restraints excluded: chain Ad residue 151 GLN Chi-restraints excluded: chain Ad residue 157 VAL Chi-restraints excluded: chain Ad residue 173 SER Chi-restraints excluded: chain Ad residue 200 ILE Chi-restraints excluded: chain Ad residue 227 ARG Chi-restraints excluded: chain Ad residue 245 ASP Chi-restraints excluded: chain Ae residue 65 ILE Chi-restraints excluded: chain Ae residue 76 LEU Chi-restraints excluded: chain Ae residue 87 VAL Chi-restraints excluded: chain Ae residue 100 HIS Chi-restraints excluded: chain Ae residue 117 SER Chi-restraints excluded: chain Ae residue 127 CYS Chi-restraints excluded: chain Ae residue 161 LEU Chi-restraints excluded: chain Af residue 72 ASP Chi-restraints excluded: chain Af residue 127 MET Chi-restraints excluded: chain Af residue 129 THR Chi-restraints excluded: chain Af residue 161 VAL Chi-restraints excluded: chain Af residue 173 VAL Chi-restraints excluded: chain Ag residue 117 LEU Chi-restraints excluded: chain Ag residue 127 THR Chi-restraints excluded: chain Ag residue 134 ARG Chi-restraints excluded: chain Ag residue 209 LEU Chi-restraints excluded: chain Aj residue 27 VAL Chi-restraints excluded: chain Aj residue 80 SER Chi-restraints excluded: chain Aj residue 103 ASN Chi-restraints excluded: chain Aj residue 210 ASP Chi-restraints excluded: chain Aj residue 259 ILE Chi-restraints excluded: chain Al residue 45 ILE Chi-restraints excluded: chain Al residue 50 MET Chi-restraints excluded: chain Al residue 62 VAL Chi-restraints excluded: chain Al residue 77 ASP Chi-restraints excluded: chain Al residue 93 ASP Chi-restraints excluded: chain Al residue 119 VAL Chi-restraints excluded: chain Al residue 179 GLU Chi-restraints excluded: chain Al residue 193 SER Chi-restraints excluded: chain Al residue 208 VAL Chi-restraints excluded: chain Ao residue 27 ASP Chi-restraints excluded: chain Ao residue 47 LEU Chi-restraints excluded: chain Ao residue 49 GLU Chi-restraints excluded: chain Ao residue 87 GLU Chi-restraints excluded: chain Ao residue 90 ASP Chi-restraints excluded: chain Ao residue 136 THR Chi-restraints excluded: chain Ao residue 240 LEU Chi-restraints excluded: chain Ao residue 243 LYS Chi-restraints excluded: chain Ap residue 39 LYS Chi-restraints excluded: chain Ap residue 127 LEU Chi-restraints excluded: chain Ap residue 132 HIS Chi-restraints excluded: chain Ap residue 154 HIS Chi-restraints excluded: chain Ap residue 155 ILE Chi-restraints excluded: chain Ap residue 169 MET Chi-restraints excluded: chain Ap residue 278 ASN Chi-restraints excluded: chain Ap residue 291 VAL Chi-restraints excluded: chain Ap residue 292 VAL Chi-restraints excluded: chain At residue 43 ILE Chi-restraints excluded: chain At residue 104 ARG Chi-restraints excluded: chain At residue 121 SER Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain At residue 144 VAL Chi-restraints excluded: chain At residue 153 LEU Chi-restraints excluded: chain Av residue 37 MET Chi-restraints excluded: chain Av residue 71 VAL Chi-restraints excluded: chain Av residue 164 ARG Chi-restraints excluded: chain Av residue 177 LEU Chi-restraints excluded: chain Av residue 200 GLN Chi-restraints excluded: chain Av residue 216 SER Chi-restraints excluded: chain Av residue 224 THR Chi-restraints excluded: chain Av residue 228 ASP Chi-restraints excluded: chain Av residue 235 ASN Chi-restraints excluded: chain BA residue 129 PHE Chi-restraints excluded: chain BA residue 133 THR Chi-restraints excluded: chain BA residue 151 ASP Chi-restraints excluded: chain BA residue 172 GLU Chi-restraints excluded: chain BA residue 190 THR Chi-restraints excluded: chain BA residue 212 VAL Chi-restraints excluded: chain BA residue 266 LEU Chi-restraints excluded: chain BA residue 330 ASP Chi-restraints excluded: chain BA residue 336 THR Chi-restraints excluded: chain BA residue 342 THR Chi-restraints excluded: chain BA residue 349 LEU Chi-restraints excluded: chain BA residue 401 THR Chi-restraints excluded: chain BA residue 664 HIS Chi-restraints excluded: chain BA residue 689 LEU Chi-restraints excluded: chain BA residue 756 CYS Chi-restraints excluded: chain BA residue 757 THR Chi-restraints excluded: chain BA residue 792 SER Chi-restraints excluded: chain BA residue 801 ARG Chi-restraints excluded: chain BB residue 90 LYS Chi-restraints excluded: chain BB residue 105 LEU Chi-restraints excluded: chain BB residue 117 LEU Chi-restraints excluded: chain BB residue 124 GLU Chi-restraints excluded: chain BB residue 127 VAL Chi-restraints excluded: chain BB residue 128 HIS Chi-restraints excluded: chain BB residue 135 TYR Chi-restraints excluded: chain BB residue 210 THR Chi-restraints excluded: chain BB residue 230 THR Chi-restraints excluded: chain BB residue 243 ILE Chi-restraints excluded: chain BB residue 255 LEU Chi-restraints excluded: chain BB residue 395 GLU Chi-restraints excluded: chain BB residue 403 THR Chi-restraints excluded: chain BC residue 115 GLN Chi-restraints excluded: chain BC residue 126 GLU Chi-restraints excluded: chain BC residue 207 GLN Chi-restraints excluded: chain BC residue 210 GLN Chi-restraints excluded: chain BC residue 243 VAL Chi-restraints excluded: chain BC residue 309 PHE Chi-restraints excluded: chain BC residue 343 MET Chi-restraints excluded: chain BC residue 362 VAL Chi-restraints excluded: chain BC residue 374 LEU Chi-restraints excluded: chain BC residue 461 ASP Chi-restraints excluded: chain BC residue 493 GLU Chi-restraints excluded: chain BC residue 522 LEU Chi-restraints excluded: chain BC residue 523 TYR Chi-restraints excluded: chain BE residue 31 THR Chi-restraints excluded: chain BE residue 34 LEU Chi-restraints excluded: chain BE residue 54 LEU Chi-restraints excluded: chain BE residue 63 VAL Chi-restraints excluded: chain BE residue 91 ILE Chi-restraints excluded: chain BE residue 95 LEU Chi-restraints excluded: chain BE residue 114 GLU Chi-restraints excluded: chain BE residue 250 ILE Chi-restraints excluded: chain BE residue 264 ASP Chi-restraints excluded: chain BE residue 266 LEU Chi-restraints excluded: chain BE residue 359 LYS Chi-restraints excluded: chain BE residue 385 LEU Chi-restraints excluded: chain BE residue 409 GLU Chi-restraints excluded: chain BE residue 442 THR Chi-restraints excluded: chain BE residue 446 MET Chi-restraints excluded: chain BF residue 26 VAL Chi-restraints excluded: chain BF residue 27 THR Chi-restraints excluded: chain BF residue 181 THR Chi-restraints excluded: chain BF residue 192 GLU Chi-restraints excluded: chain BF residue 213 LEU Chi-restraints excluded: chain BF residue 235 GLU Chi-restraints excluded: chain BF residue 240 VAL Chi-restraints excluded: chain BF residue 316 MET Chi-restraints excluded: chain BF residue 345 LEU Chi-restraints excluded: chain BF residue 350 THR Chi-restraints excluded: chain BF residue 386 VAL Chi-restraints excluded: chain BF residue 407 MET Chi-restraints excluded: chain BG residue 55 SER Chi-restraints excluded: chain BG residue 77 ILE Chi-restraints excluded: chain BG residue 121 SER Chi-restraints excluded: chain BG residue 134 CYS Chi-restraints excluded: chain BG residue 144 TRP Chi-restraints excluded: chain BG residue 149 THR Chi-restraints excluded: chain BG residue 177 ASP Chi-restraints excluded: chain BG residue 183 ARG Chi-restraints excluded: chain BG residue 295 ARG Chi-restraints excluded: chain BH residue 71 LYS Chi-restraints excluded: chain BH residue 80 MET Chi-restraints excluded: chain BH residue 119 VAL Chi-restraints excluded: chain BH residue 146 GLU Chi-restraints excluded: chain BH residue 159 ILE Chi-restraints excluded: chain BH residue 173 LEU Chi-restraints excluded: chain BH residue 233 THR Chi-restraints excluded: chain BH residue 255 PHE Chi-restraints excluded: chain BH residue 257 ASP Chi-restraints excluded: chain BI residue 140 PHE Chi-restraints excluded: chain BI residue 151 MET Chi-restraints excluded: chain BI residue 192 THR Chi-restraints excluded: chain BI residue 219 ASP Chi-restraints excluded: chain BI residue 254 ARG Chi-restraints excluded: chain BI residue 259 LEU Chi-restraints excluded: chain BI residue 270 ILE Chi-restraints excluded: chain BI residue 319 ARG Chi-restraints excluded: chain BI residue 337 VAL Chi-restraints excluded: chain BI residue 342 TYR Chi-restraints excluded: chain BJ residue 194 SER Chi-restraints excluded: chain BJ residue 258 HIS Chi-restraints excluded: chain BJ residue 266 GLN Chi-restraints excluded: chain BJ residue 270 ARG Chi-restraints excluded: chain BK residue 134 SER Chi-restraints excluded: chain BK residue 141 ILE Chi-restraints excluded: chain BK residue 300 TRP Chi-restraints excluded: chain BK residue 302 VAL Chi-restraints excluded: chain BK residue 349 VAL Chi-restraints excluded: chain BL residue 43 GLU Chi-restraints excluded: chain BL residue 50 HIS Chi-restraints excluded: chain BL residue 79 LYS Chi-restraints excluded: chain BL residue 95 GLN Chi-restraints excluded: chain BL residue 123 LEU Chi-restraints excluded: chain BL residue 237 ASN Chi-restraints excluded: chain BL residue 257 ILE Chi-restraints excluded: chain BM residue 49 ASP Chi-restraints excluded: chain BM residue 106 ASN Chi-restraints excluded: chain BM residue 133 MET Chi-restraints excluded: chain BM residue 216 HIS Chi-restraints excluded: chain BM residue 227 GLU Chi-restraints excluded: chain BM residue 241 MET Chi-restraints excluded: chain BM residue 256 LYS Chi-restraints excluded: chain BM residue 258 SER Chi-restraints excluded: chain BN residue 41 THR Chi-restraints excluded: chain BN residue 48 THR Chi-restraints excluded: chain BN residue 55 VAL Chi-restraints excluded: chain BN residue 70 HIS Chi-restraints excluded: chain BN residue 74 GLU Chi-restraints excluded: chain BN residue 75 VAL Chi-restraints excluded: chain BN residue 177 ARG Chi-restraints excluded: chain BN residue 180 GLU Chi-restraints excluded: chain BN residue 209 LYS Chi-restraints excluded: chain BO residue 79 VAL Chi-restraints excluded: chain BO residue 86 THR Chi-restraints excluded: chain BO residue 88 ARG Chi-restraints excluded: chain BO residue 106 GLU Chi-restraints excluded: chain BO residue 107 LEU Chi-restraints excluded: chain BO residue 117 LEU Chi-restraints excluded: chain BO residue 174 ILE Chi-restraints excluded: chain BO residue 229 SER Chi-restraints excluded: chain BP residue 39 LEU Chi-restraints excluded: chain BP residue 51 MET Chi-restraints excluded: chain BP residue 57 CYS Chi-restraints excluded: chain BP residue 176 THR Chi-restraints excluded: chain BP residue 180 ASP Chi-restraints excluded: chain BP residue 224 VAL Chi-restraints excluded: chain BQ residue 65 CYS Chi-restraints excluded: chain BQ residue 101 ASP Chi-restraints excluded: chain BQ residue 115 ASP Chi-restraints excluded: chain BQ residue 204 ASP Chi-restraints excluded: chain BQ residue 218 MET Chi-restraints excluded: chain BR residue 19 TYR Chi-restraints excluded: chain BR residue 41 LEU Chi-restraints excluded: chain BR residue 49 LYS Chi-restraints excluded: chain BR residue 84 ASN Chi-restraints excluded: chain BR residue 110 LEU Chi-restraints excluded: chain BR residue 111 PHE Chi-restraints excluded: chain BR residue 143 ILE Chi-restraints excluded: chain BR residue 176 GLU Chi-restraints excluded: chain BR residue 179 ILE Chi-restraints excluded: chain BS residue 31 ASP Chi-restraints excluded: chain BS residue 66 ILE Chi-restraints excluded: chain BS residue 86 GLU Chi-restraints excluded: chain BS residue 99 VAL Chi-restraints excluded: chain BT residue 31 LYS Chi-restraints excluded: chain BT residue 89 VAL Chi-restraints excluded: chain BT residue 159 SER Chi-restraints excluded: chain BU residue 104 GLU Chi-restraints excluded: chain BU residue 114 THR Chi-restraints excluded: chain BU residue 141 GLU Chi-restraints excluded: chain BV residue 28 ASP Chi-restraints excluded: chain BV residue 119 THR Chi-restraints excluded: chain BV residue 127 SER Chi-restraints excluded: chain BV residue 167 GLN Chi-restraints excluded: chain BW residue 61 ASN Chi-restraints excluded: chain BW residue 122 SER Chi-restraints excluded: chain BW residue 125 CYS Chi-restraints excluded: chain BW residue 149 ASN Chi-restraints excluded: chain BW residue 174 ILE Chi-restraints excluded: chain BW residue 175 THR Chi-restraints excluded: chain BX residue 67 VAL Chi-restraints excluded: chain BX residue 68 ASP Chi-restraints excluded: chain BX residue 112 PHE Chi-restraints excluded: chain BX residue 141 ILE Chi-restraints excluded: chain BX residue 149 VAL Chi-restraints excluded: chain BX residue 170 LEU Chi-restraints excluded: chain BX residue 171 THR Chi-restraints excluded: chain BX residue 173 HIS Chi-restraints excluded: chain BY residue 129 ASP Chi-restraints excluded: chain BZ residue 21 ILE Chi-restraints excluded: chain BZ residue 149 THR Chi-restraints excluded: chain Ba residue 15 PHE Chi-restraints excluded: chain Ba residue 35 ILE Chi-restraints excluded: chain Ba residue 88 VAL Chi-restraints excluded: chain Ba residue 108 CYS Chi-restraints excluded: chain Ba residue 110 VAL Chi-restraints excluded: chain Ba residue 113 VAL Chi-restraints excluded: chain Ba residue 153 SER Chi-restraints excluded: chain Bb residue 44 HIS Chi-restraints excluded: chain Bb residue 53 ARG Chi-restraints excluded: chain Bb residue 66 GLU Chi-restraints excluded: chain Bb residue 92 LEU Chi-restraints excluded: chain Bb residue 112 LEU Chi-restraints excluded: chain Bc residue 82 GLU Chi-restraints excluded: chain Bd residue 3 ASP Chi-restraints excluded: chain Bd residue 69 LEU Chi-restraints excluded: chain Bd residue 102 LEU Chi-restraints excluded: chain Bd residue 117 THR Chi-restraints excluded: chain Be residue 33 ILE Chi-restraints excluded: chain Be residue 34 LEU Chi-restraints excluded: chain Be residue 43 SER Chi-restraints excluded: chain Be residue 77 ASP Chi-restraints excluded: chain Be residue 87 VAL Chi-restraints excluded: chain Be residue 96 LEU Chi-restraints excluded: chain Bf residue 105 VAL Chi-restraints excluded: chain Bg residue 93 GLU Chi-restraints excluded: chain Bg residue 102 LEU Chi-restraints excluded: chain Bh residue 32 CYS Chi-restraints excluded: chain Bh residue 37 GLN Chi-restraints excluded: chain Bh residue 45 SER Chi-restraints excluded: chain Bh residue 53 MET Chi-restraints excluded: chain Bh residue 78 GLU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1547 random chunks: chunk 1356 optimal weight: 5.9990 chunk 1428 optimal weight: 6.9990 chunk 1303 optimal weight: 0.8980 chunk 1389 optimal weight: 2.9990 chunk 836 optimal weight: 1.9990 chunk 605 optimal weight: 10.0000 chunk 1091 optimal weight: 9.9990 chunk 426 optimal weight: 7.9990 chunk 1255 optimal weight: 3.9990 chunk 1314 optimal weight: 6.9990 chunk 1384 optimal weight: 2.9990 overall best weight: 2.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A0 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A8 116 GLN A9 102 HIS AE 354 HIS ** 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 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 19 ASN ** 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 84 ASN ** Ab 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ae 48 ASN Ae 56 ASN ** Ae 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Af 142 ASN Af 146 ASN ** Af 164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aj 275 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Al 66 GLN ** Al 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Al 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 61 ASN ** Ap 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Av 235 ASN BA 576 ASN ** BC 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 108 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** BE 12 GLN BG 35 GLN ** BG 340 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 312 GLN ** BM 247 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BN 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** BP 72 GLN BP 214 ASN ** BU 121 HIS ** 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** ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8162 moved from start: 0.4329 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.090 138322 Z= 0.295 Angle : 0.647 12.661 190159 Z= 0.329 Chirality : 0.044 0.377 20850 Planarity : 0.005 0.097 22624 Dihedral : 15.511 178.818 26206 Min Nonbonded Distance : 1.933 Molprobity Statistics. All-atom Clashscore : 13.36 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.87 % Favored : 94.05 % Rotamer: Outliers : 4.52 % Allowed : 19.74 % Favored : 75.75 % 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: -0.33 (0.07), residues: 14660 helix: 0.77 (0.07), residues: 5919 sheet: -0.58 (0.15), residues: 1182 loop : -0.94 (0.07), residues: 7559 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.001 TRPBB 405 HIS 0.016 0.001 HISAp 132 PHE 0.029 0.002 PHEAR 186 TYR 0.032 0.002 TYRBB 194 ARG 0.013 0.001 ARGA0 114 *********************** 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 2463 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 553 poor density : 1910 time to evaluate : 9.913 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: A0 43 PHE cc_start: 0.8579 (OUTLIER) cc_final: 0.8313 (m-10) REVERT: A1 61 THR cc_start: 0.9215 (OUTLIER) cc_final: 0.8792 (p) REVERT: A1 62 GLN cc_start: 0.8602 (OUTLIER) cc_final: 0.7905 (tt0) REVERT: A1 97 ARG cc_start: 0.8466 (pmm-80) cc_final: 0.8060 (ptp90) REVERT: A1 207 ASP cc_start: 0.6881 (p0) cc_final: 0.6664 (p0) REVERT: A2 66 GLU cc_start: 0.8204 (tt0) cc_final: 0.7836 (tp30) REVERT: A2 189 GLU cc_start: 0.8441 (OUTLIER) cc_final: 0.7936 (tt0) REVERT: A2 196 MET cc_start: 0.8604 (tpp) cc_final: 0.8353 (tpp) REVERT: A2 289 GLN cc_start: 0.9159 (OUTLIER) cc_final: 0.8399 (tt0) REVERT: A2 381 GLU cc_start: 0.9000 (pp20) cc_final: 0.8378 (mm-30) REVERT: A2 415 ASN cc_start: 0.8388 (OUTLIER) cc_final: 0.8150 (m110) REVERT: A2 470 ASP cc_start: 0.8670 (p0) cc_final: 0.8360 (p0) REVERT: A3 65 ILE cc_start: 0.9111 (mt) cc_final: 0.8845 (pt) REVERT: A3 95 GLN cc_start: 0.8916 (mt0) cc_final: 0.8391 (mt0) REVERT: A3 140 ASP cc_start: 0.9008 (OUTLIER) cc_final: 0.8592 (p0) REVERT: A5 30 LYS cc_start: 0.9057 (mtpp) cc_final: 0.8637 (mttm) REVERT: A5 34 GLN cc_start: 0.8555 (OUTLIER) cc_final: 0.7892 (mp10) REVERT: A8 45 GLU cc_start: 0.9283 (tm-30) cc_final: 0.9015 (tm-30) REVERT: A8 109 TYR cc_start: 0.9094 (m-80) cc_final: 0.8416 (m-80) REVERT: A8 133 LYS cc_start: 0.9131 (tttm) cc_final: 0.8873 (ttmt) REVERT: A9 69 LYS cc_start: 0.9026 (ptmm) cc_final: 0.8669 (pttp) REVERT: A9 97 ARG cc_start: 0.8072 (mtm180) cc_final: 0.7819 (mtp180) REVERT: AE 109 GLU cc_start: 0.8283 (OUTLIER) cc_final: 0.8030 (mp0) REVERT: AE 338 ARG cc_start: 0.9094 (OUTLIER) cc_final: 0.8047 (ttt90) REVERT: AF 186 ARG cc_start: 0.8071 (mtp85) cc_final: 0.7829 (mtt-85) REVERT: AF 195 TYR cc_start: 0.8736 (m-80) cc_final: 0.7935 (m-80) REVERT: AI 146 GLU cc_start: 0.8709 (OUTLIER) cc_final: 0.8362 (mp0) REVERT: AI 212 ASP cc_start: 0.8053 (p0) cc_final: 0.7813 (p0) REVERT: AJ 12 LEU cc_start: 0.8887 (OUTLIER) cc_final: 0.8544 (tt) REVERT: AJ 50 ASP cc_start: 0.7835 (t0) cc_final: 0.7536 (t0) REVERT: AJ 65 ASP cc_start: 0.7966 (t70) cc_final: 0.7637 (t70) REVERT: AJ 94 LEU cc_start: 0.8883 (tp) cc_final: 0.8625 (tt) REVERT: AK 326 GLU cc_start: 0.7708 (OUTLIER) cc_final: 0.7197 (tm-30) REVERT: AN 35 GLN cc_start: 0.8899 (OUTLIER) cc_final: 0.6590 (tp40) REVERT: AN 77 MET cc_start: 0.8469 (tpt) cc_final: 0.7962 (tpt) REVERT: AN 109 TYR cc_start: 0.5595 (OUTLIER) cc_final: 0.4926 (m-80) REVERT: AN 154 GLU cc_start: 0.8986 (mt-10) cc_final: 0.8763 (mt-10) REVERT: AP 132 ASP cc_start: 0.8525 (m-30) cc_final: 0.8283 (m-30) REVERT: AP 186 THR cc_start: 0.9207 (OUTLIER) cc_final: 0.8784 (m) REVERT: AP 275 MET cc_start: 0.8921 (mmm) cc_final: 0.8257 (mmm) REVERT: AP 277 GLN cc_start: 0.8456 (OUTLIER) cc_final: 0.8131 (mt0) REVERT: AP 358 TRP cc_start: 0.8689 (OUTLIER) cc_final: 0.8222 (p90) REVERT: AQ 30 ARG cc_start: 0.7121 (mpt90) cc_final: 0.6660 (mtm180) REVERT: AQ 36 TYR cc_start: 0.8877 (p90) cc_final: 0.8613 (p90) REVERT: AQ 44 ILE cc_start: 0.7562 (OUTLIER) cc_final: 0.7244 (pt) REVERT: AQ 57 MET cc_start: 0.8622 (mmt) cc_final: 0.8283 (mmt) REVERT: AQ 82 THR cc_start: 0.9180 (m) cc_final: 0.8549 (p) REVERT: AR 96 LEU cc_start: 0.9369 (mt) cc_final: 0.9120 (mt) REVERT: AR 206 GLN cc_start: 0.8109 (pm20) cc_final: 0.7490 (pm20) REVERT: AR 253 LYS cc_start: 0.8708 (ptmm) cc_final: 0.8342 (tmmt) REVERT: AT 40 GLU cc_start: 0.7716 (tm-30) cc_final: 0.7488 (tm-30) REVERT: AU 14 LYS cc_start: 0.8722 (OUTLIER) cc_final: 0.8401 (mtmt) REVERT: AU 53 GLN cc_start: 0.8737 (tm-30) cc_final: 0.8475 (tm-30) REVERT: AU 194 LEU cc_start: 0.8642 (OUTLIER) cc_final: 0.8386 (tt) REVERT: AV 101 ARG cc_start: 0.8626 (ttt180) cc_final: 0.8302 (tpp80) REVERT: AV 226 MET cc_start: 0.8461 (mmt) cc_final: 0.7693 (mmt) REVERT: AW 61 LEU cc_start: 0.8961 (OUTLIER) cc_final: 0.8602 (mp) REVERT: AW 76 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.9000 (pt) REVERT: AW 106 HIS cc_start: 0.8391 (OUTLIER) cc_final: 0.7808 (t70) REVERT: AX 92 SER cc_start: 0.9164 (m) cc_final: 0.8757 (t) REVERT: AX 167 MET cc_start: 0.8868 (ttm) cc_final: 0.8411 (ttp) REVERT: AY 23 ASN cc_start: 0.8624 (m-40) cc_final: 0.8268 (t0) REVERT: AY 52 ASP cc_start: 0.8748 (t0) cc_final: 0.8308 (t0) REVERT: Ab 280 MET cc_start: 0.8694 (tpp) cc_final: 0.8061 (ttt) REVERT: Ab 385 ILE cc_start: 0.8873 (OUTLIER) cc_final: 0.8644 (pt) REVERT: Ab 420 GLU cc_start: 0.8710 (OUTLIER) cc_final: 0.7900 (mp0) REVERT: Ad 62 ASP cc_start: 0.8217 (t0) cc_final: 0.7968 (t0) REVERT: Ad 67 MET cc_start: 0.8106 (tmt) cc_final: 0.7611 (tpt) REVERT: Ad 100 ILE cc_start: 0.8574 (OUTLIER) cc_final: 0.8165 (pp) REVERT: Ad 174 PHE cc_start: 0.8168 (t80) cc_final: 0.7732 (t80) REVERT: Ad 200 ILE cc_start: 0.9421 (OUTLIER) cc_final: 0.8964 (pt) REVERT: Ad 227 ARG cc_start: 0.8623 (OUTLIER) cc_final: 0.8292 (ptp-110) REVERT: Ad 271 HIS cc_start: 0.7837 (OUTLIER) cc_final: 0.7315 (m-70) REVERT: Ad 277 TYR cc_start: 0.9067 (p90) cc_final: 0.8832 (p90) REVERT: Ae 76 LEU cc_start: 0.9319 (OUTLIER) cc_final: 0.8941 (pp) REVERT: Af 117 GLU cc_start: 0.8605 (tm-30) cc_final: 0.8388 (tt0) REVERT: Af 127 MET cc_start: 0.8424 (OUTLIER) cc_final: 0.8003 (tpt) REVERT: Af 129 THR cc_start: 0.9620 (OUTLIER) cc_final: 0.9245 (m) REVERT: Af 141 GLU cc_start: 0.8236 (pm20) cc_final: 0.7582 (pm20) REVERT: Ag 117 LEU cc_start: 0.8489 (OUTLIER) cc_final: 0.8139 (pt) REVERT: Ag 255 GLU cc_start: 0.8991 (pp20) cc_final: 0.8731 (pp20) REVERT: Aj 109 GLN cc_start: 0.8545 (tt0) cc_final: 0.8240 (tt0) REVERT: Aj 210 ASP cc_start: 0.7322 (OUTLIER) cc_final: 0.6796 (m-30) REVERT: Aj 259 ILE cc_start: 0.7271 (OUTLIER) cc_final: 0.6662 (pt) REVERT: Al 44 ASN cc_start: 0.8607 (m-40) cc_final: 0.8173 (m110) REVERT: Al 45 ILE cc_start: 0.7918 (OUTLIER) cc_final: 0.7597 (pt) REVERT: Ao 133 ILE cc_start: 0.9539 (mm) cc_final: 0.9228 (mt) REVERT: Ao 240 LEU cc_start: 0.9387 (OUTLIER) cc_final: 0.8933 (mp) REVERT: Ao 242 ASP cc_start: 0.8795 (t0) cc_final: 0.8521 (t0) REVERT: Ap 43 TYR cc_start: 0.9222 (m-80) cc_final: 0.8861 (m-80) REVERT: Ap 107 MET cc_start: 0.7397 (ttp) cc_final: 0.7096 (ttp) REVERT: Ap 127 LEU cc_start: 0.8575 (OUTLIER) cc_final: 0.8312 (tt) REVERT: Ap 169 MET cc_start: 0.8287 (OUTLIER) cc_final: 0.8024 (ttt) REVERT: At 41 GLU cc_start: 0.8511 (pt0) cc_final: 0.8182 (pt0) REVERT: At 104 ARG cc_start: 0.9220 (OUTLIER) cc_final: 0.8207 (ttm110) REVERT: At 152 GLU cc_start: 0.8117 (pp20) cc_final: 0.7741 (pp20) REVERT: At 153 LEU cc_start: 0.7898 (OUTLIER) cc_final: 0.7468 (mm) REVERT: Av 34 GLN cc_start: 0.8655 (mm-40) cc_final: 0.8433 (mm-40) REVERT: Av 53 LYS cc_start: 0.8798 (ptpt) cc_final: 0.8520 (mtmm) REVERT: Av 164 ARG cc_start: 0.8902 (OUTLIER) cc_final: 0.8577 (ptp-170) REVERT: BA 139 HIS cc_start: 0.7596 (t70) cc_final: 0.7382 (t70) REVERT: BA 156 ASP cc_start: 0.8155 (p0) cc_final: 0.7817 (p0) REVERT: BA 172 GLU cc_start: 0.8229 (OUTLIER) cc_final: 0.7900 (mp0) REVERT: BA 231 TYR cc_start: 0.6730 (t80) cc_final: 0.6165 (t80) REVERT: BA 357 MET cc_start: 0.8506 (mmm) cc_final: 0.8245 (mmm) REVERT: BA 434 THR cc_start: 0.9307 (OUTLIER) cc_final: 0.9068 (p) REVERT: BA 579 ASP cc_start: 0.8814 (t0) cc_final: 0.8514 (t0) REVERT: BA 664 HIS cc_start: 0.9600 (OUTLIER) cc_final: 0.8562 (p-80) REVERT: BB 177 MET cc_start: 0.8946 (mmm) cc_final: 0.8254 (mtm) REVERT: BB 191 GLU cc_start: 0.8890 (tp30) cc_final: 0.8531 (mm-30) REVERT: BC 115 GLN cc_start: 0.9218 (OUTLIER) cc_final: 0.8821 (pt0) REVERT: BC 126 GLU cc_start: 0.8796 (OUTLIER) cc_final: 0.8420 (pm20) REVERT: BC 207 GLN cc_start: 0.8812 (OUTLIER) cc_final: 0.8503 (pp30) REVERT: BC 210 GLN cc_start: 0.8910 (OUTLIER) cc_final: 0.8641 (pm20) REVERT: BC 343 MET cc_start: 0.8711 (OUTLIER) cc_final: 0.8265 (tpp) REVERT: BC 374 LEU cc_start: 0.8770 (OUTLIER) cc_final: 0.8471 (mp) REVERT: BC 427 LEU cc_start: 0.9087 (tp) cc_final: 0.8876 (tp) REVERT: BC 523 TYR cc_start: 0.8673 (OUTLIER) cc_final: 0.8262 (p90) REVERT: BE 409 GLU cc_start: 0.7786 (OUTLIER) cc_final: 0.7365 (tp30) REVERT: BF 192 GLU cc_start: 0.8795 (OUTLIER) cc_final: 0.8279 (mt-10) REVERT: BG 177 ASP cc_start: 0.8780 (OUTLIER) cc_final: 0.8058 (t70) REVERT: BG 183 ARG cc_start: 0.7052 (OUTLIER) cc_final: 0.6551 (mmm160) REVERT: BH 159 ILE cc_start: 0.9231 (OUTLIER) cc_final: 0.8983 (mt) REVERT: BI 108 GLU cc_start: 0.8148 (pp20) cc_final: 0.7764 (pp20) REVERT: BI 254 ARG cc_start: 0.7813 (OUTLIER) cc_final: 0.7562 (mpp-170) REVERT: BI 270 ILE cc_start: 0.9529 (OUTLIER) cc_final: 0.9236 (pp) REVERT: BI 319 ARG cc_start: 0.8195 (OUTLIER) cc_final: 0.7787 (tpp80) REVERT: BJ 194 SER cc_start: 0.7772 (OUTLIER) cc_final: 0.7281 (p) REVERT: BJ 277 GLN cc_start: 0.8520 (mt0) cc_final: 0.8139 (mt0) REVERT: BK 95 HIS cc_start: 0.4735 (m90) cc_final: 0.4438 (m90) REVERT: BK 113 CYS cc_start: 0.8217 (p) cc_final: 0.7856 (p) REVERT: BK 141 ILE cc_start: 0.7248 (OUTLIER) cc_final: 0.6657 (pt) REVERT: BK 198 ASP cc_start: 0.8756 (t0) cc_final: 0.8329 (m-30) REVERT: BK 224 MET cc_start: 0.7838 (mmp) cc_final: 0.6864 (ppp) REVERT: BK 227 GLN cc_start: 0.7744 (tm-30) cc_final: 0.7340 (pp30) REVERT: BK 291 TYR cc_start: 0.8847 (t80) cc_final: 0.8591 (t80) REVERT: BK 366 MET cc_start: 0.8717 (mtp) cc_final: 0.8390 (mtp) REVERT: BK 369 GLU cc_start: 0.9020 (tp30) cc_final: 0.8755 (tp30) REVERT: BL 49 ARG cc_start: 0.8759 (OUTLIER) cc_final: 0.7661 (mtt90) REVERT: BM 67 LEU cc_start: 0.9466 (mp) cc_final: 0.9202 (mt) REVERT: BM 148 LYS cc_start: 0.8591 (ptmt) cc_final: 0.8231 (mtpp) REVERT: BM 200 GLU cc_start: 0.8930 (pp20) cc_final: 0.8654 (pp20) REVERT: BN 11 SER cc_start: 0.8596 (p) cc_final: 0.8214 (t) REVERT: BN 33 ARG cc_start: 0.7888 (ttp80) cc_final: 0.7609 (mtp-110) REVERT: BN 41 THR cc_start: 0.8217 (OUTLIER) cc_final: 0.7867 (p) REVERT: BN 48 THR cc_start: 0.5630 (OUTLIER) cc_final: 0.5271 (p) REVERT: BN 98 GLU cc_start: 0.8726 (mt-10) cc_final: 0.8490 (mm-30) REVERT: BN 139 LYS cc_start: 0.7976 (mttt) cc_final: 0.7776 (pttt) REVERT: BO 107 LEU cc_start: 0.7762 (OUTLIER) cc_final: 0.7430 (mp) REVERT: BP 180 ASP cc_start: 0.7679 (OUTLIER) cc_final: 0.7456 (m-30) REVERT: BQ 204 ASP cc_start: 0.7798 (OUTLIER) cc_final: 0.7503 (p0) REVERT: BR 25 THR cc_start: 0.8979 (m) cc_final: 0.8738 (p) REVERT: BR 70 TYR cc_start: 0.6345 (p90) cc_final: 0.6015 (p90) REVERT: BR 75 ASP cc_start: 0.8301 (t0) cc_final: 0.8049 (t0) REVERT: BR 111 PHE cc_start: 0.8859 (OUTLIER) cc_final: 0.6805 (t80) REVERT: BR 143 ILE cc_start: 0.9427 (OUTLIER) cc_final: 0.8984 (pp) REVERT: BR 144 ASP cc_start: 0.9248 (t0) cc_final: 0.8932 (t0) REVERT: BR 179 ILE cc_start: 0.9134 (OUTLIER) cc_final: 0.8537 (mm) REVERT: BT 91 VAL cc_start: 0.9389 (p) cc_final: 0.9149 (t) REVERT: BU 104 GLU cc_start: 0.7844 (OUTLIER) cc_final: 0.7025 (pt0) REVERT: BV 65 LEU cc_start: 0.8654 (mt) cc_final: 0.8299 (mt) REVERT: BV 167 GLN cc_start: 0.8750 (OUTLIER) cc_final: 0.7666 (mp10) REVERT: BW 130 ASP cc_start: 0.8892 (p0) cc_final: 0.8484 (p0) REVERT: BX 112 PHE cc_start: 0.8605 (OUTLIER) cc_final: 0.8319 (m-10) REVERT: BY 83 LEU cc_start: 0.7550 (mm) cc_final: 0.7309 (mm) REVERT: BY 127 GLU cc_start: 0.7191 (mm-30) cc_final: 0.6899 (mm-30) REVERT: BZ 139 THR cc_start: 0.8707 (OUTLIER) cc_final: 0.8274 (t) REVERT: Ba 15 PHE cc_start: 0.5328 (OUTLIER) cc_final: 0.4071 (m-80) REVERT: Ba 138 GLU cc_start: 0.8753 (tt0) cc_final: 0.8468 (tt0) REVERT: Bb 96 LYS cc_start: 0.9151 (mmtp) cc_final: 0.8782 (mmtt) REVERT: Bc 29 ARG cc_start: 0.8841 (ttt90) cc_final: 0.8616 (ttt90) REVERT: Bc 53 TYR cc_start: 0.8698 (m-80) cc_final: 0.8451 (m-80) REVERT: Bc 63 GLU cc_start: 0.8489 (pm20) cc_final: 0.8186 (pm20) REVERT: Bd 95 LEU cc_start: 0.8938 (tp) cc_final: 0.8658 (mt) REVERT: Bg 102 LEU cc_start: 0.8547 (OUTLIER) cc_final: 0.8050 (mt) REVERT: Bh 37 GLN cc_start: 0.8188 (OUTLIER) cc_final: 0.7765 (pt0) outliers start: 553 outliers final: 426 residues processed: 2289 average time/residue: 1.1606 time to fit residues: 4620.3878 Evaluate side-chains 2382 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 505 poor density : 1877 time to evaluate : 10.920 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A0 residue 38 THR Chi-restraints excluded: chain A0 residue 43 PHE Chi-restraints excluded: chain A0 residue 92 SER Chi-restraints excluded: chain A0 residue 143 LEU Chi-restraints excluded: chain A0 residue 147 ASP Chi-restraints excluded: chain A1 residue 42 TRP Chi-restraints excluded: chain A1 residue 46 CYS Chi-restraints excluded: chain A1 residue 53 SER Chi-restraints excluded: chain A1 residue 58 SER Chi-restraints excluded: chain A1 residue 61 THR Chi-restraints excluded: chain A1 residue 62 GLN Chi-restraints excluded: chain A1 residue 71 GLN Chi-restraints excluded: chain A1 residue 92 VAL Chi-restraints excluded: chain A1 residue 95 VAL Chi-restraints excluded: chain A1 residue 104 VAL Chi-restraints excluded: chain A1 residue 114 LEU Chi-restraints excluded: chain A1 residue 118 VAL Chi-restraints excluded: chain A1 residue 154 GLU Chi-restraints excluded: chain A1 residue 166 GLU Chi-restraints excluded: chain A2 residue 17 VAL Chi-restraints excluded: chain A2 residue 189 GLU Chi-restraints excluded: chain A2 residue 289 GLN Chi-restraints excluded: chain A2 residue 290 LEU Chi-restraints excluded: chain A2 residue 298 LEU Chi-restraints excluded: chain A2 residue 345 ILE Chi-restraints excluded: chain A2 residue 390 VAL Chi-restraints excluded: chain A2 residue 415 ASN Chi-restraints excluded: chain A2 residue 460 ASP Chi-restraints excluded: chain A2 residue 468 VAL Chi-restraints excluded: chain A3 residue 62 VAL Chi-restraints excluded: chain A3 residue 140 ASP Chi-restraints excluded: chain A3 residue 152 VAL Chi-restraints excluded: chain A3 residue 164 MET Chi-restraints excluded: chain A3 residue 172 MET Chi-restraints excluded: chain A3 residue 193 SER Chi-restraints excluded: chain A4 residue 9 VAL Chi-restraints excluded: chain A4 residue 39 ILE Chi-restraints excluded: chain A4 residue 84 ILE Chi-restraints excluded: chain A4 residue 94 GLU Chi-restraints excluded: chain A4 residue 104 THR Chi-restraints excluded: chain A4 residue 118 LEU Chi-restraints excluded: chain A4 residue 134 THR Chi-restraints excluded: chain A4 residue 142 VAL Chi-restraints excluded: chain A4 residue 165 VAL Chi-restraints excluded: chain A5 residue 34 GLN Chi-restraints excluded: chain A5 residue 39 VAL Chi-restraints excluded: chain A5 residue 49 LEU Chi-restraints excluded: chain A6 residue 57 THR Chi-restraints excluded: chain A6 residue 70 VAL Chi-restraints excluded: chain A6 residue 87 ILE Chi-restraints excluded: chain A6 residue 88 LYS Chi-restraints excluded: chain A8 residue 44 CYS Chi-restraints excluded: chain A8 residue 47 ILE Chi-restraints excluded: chain A8 residue 54 VAL Chi-restraints excluded: chain A8 residue 76 GLU Chi-restraints excluded: chain A8 residue 84 VAL Chi-restraints excluded: chain A8 residue 96 ARG Chi-restraints excluded: chain A8 residue 97 VAL Chi-restraints excluded: chain A8 residue 107 ARG Chi-restraints excluded: chain A8 residue 152 SER Chi-restraints excluded: chain A8 residue 153 SER Chi-restraints excluded: chain A8 residue 160 SER Chi-restraints excluded: chain A8 residue 161 ASN Chi-restraints excluded: chain A8 residue 174 GLN Chi-restraints excluded: chain AE residue 109 GLU Chi-restraints excluded: chain AE residue 117 ASP Chi-restraints excluded: chain AE residue 135 SER Chi-restraints excluded: chain AE residue 159 ASP Chi-restraints excluded: chain AE residue 175 THR Chi-restraints excluded: chain AE residue 192 VAL Chi-restraints excluded: chain AE residue 210 VAL Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AE residue 216 CYS Chi-restraints excluded: chain AE residue 246 ILE Chi-restraints excluded: chain AE residue 338 ARG Chi-restraints excluded: chain AE residue 364 ILE Chi-restraints excluded: chain AE residue 379 CYS Chi-restraints excluded: chain AE residue 383 SER Chi-restraints excluded: chain AF residue 99 THR Chi-restraints excluded: chain AF residue 141 VAL Chi-restraints excluded: chain AF residue 182 MET Chi-restraints excluded: chain AF residue 196 THR Chi-restraints excluded: chain AF residue 205 LYS Chi-restraints excluded: chain AF residue 216 VAL Chi-restraints excluded: chain AF residue 255 LEU Chi-restraints excluded: chain AF residue 259 MET Chi-restraints excluded: chain AF residue 339 ASN Chi-restraints excluded: chain AF residue 416 TYR Chi-restraints excluded: chain AI residue 22 VAL Chi-restraints excluded: chain AI residue 146 GLU Chi-restraints excluded: chain AI residue 158 THR Chi-restraints excluded: chain AI residue 176 GLU Chi-restraints excluded: chain AI residue 203 ILE Chi-restraints excluded: chain AI residue 218 LEU Chi-restraints excluded: chain AJ residue 12 LEU Chi-restraints excluded: chain AJ residue 18 THR Chi-restraints excluded: chain AJ residue 39 GLU Chi-restraints excluded: chain AJ residue 61 VAL Chi-restraints excluded: chain AJ residue 90 CYS Chi-restraints excluded: chain AK residue 31 VAL Chi-restraints excluded: chain AK residue 37 ASP Chi-restraints excluded: chain AK residue 238 LEU Chi-restraints excluded: chain AK residue 295 ARG Chi-restraints excluded: chain AK residue 300 ASP Chi-restraints excluded: chain AK residue 326 GLU Chi-restraints excluded: chain AN residue 35 GLN Chi-restraints excluded: chain AN residue 92 VAL Chi-restraints excluded: chain AN residue 109 TYR Chi-restraints excluded: chain AN residue 116 ILE Chi-restraints excluded: chain AN residue 143 VAL Chi-restraints excluded: chain AN residue 162 SER Chi-restraints excluded: chain AP residue 31 ILE Chi-restraints excluded: chain AP residue 34 LEU Chi-restraints excluded: chain AP residue 46 ASN Chi-restraints excluded: chain AP residue 52 THR Chi-restraints excluded: chain AP residue 65 VAL Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 98 THR Chi-restraints excluded: chain AP residue 100 THR Chi-restraints excluded: chain AP residue 136 VAL Chi-restraints excluded: chain AP residue 186 THR Chi-restraints excluded: chain AP residue 209 ARG Chi-restraints excluded: chain AP residue 232 ILE Chi-restraints excluded: chain AP residue 255 VAL Chi-restraints excluded: chain AP residue 277 GLN Chi-restraints excluded: chain AP residue 347 LEU Chi-restraints excluded: chain AP residue 358 TRP Chi-restraints excluded: chain AQ residue 44 ILE Chi-restraints excluded: chain AQ residue 55 PHE Chi-restraints excluded: chain AQ residue 59 THR Chi-restraints excluded: chain AQ residue 117 THR Chi-restraints excluded: chain AQ residue 153 VAL Chi-restraints excluded: chain AR residue 55 LEU Chi-restraints excluded: chain AR residue 94 ARG Chi-restraints excluded: chain AR residue 147 THR Chi-restraints excluded: chain AR residue 158 VAL Chi-restraints excluded: chain AR residue 163 VAL Chi-restraints excluded: chain AR residue 186 PHE Chi-restraints excluded: chain AR residue 214 SER Chi-restraints excluded: chain AR residue 263 LEU Chi-restraints excluded: chain AU residue 14 LYS Chi-restraints excluded: chain AU residue 45 THR Chi-restraints excluded: chain AU residue 136 LEU Chi-restraints excluded: chain AU residue 163 LEU Chi-restraints excluded: chain AU residue 185 SER Chi-restraints excluded: chain AU residue 189 ASN Chi-restraints excluded: chain AU residue 192 ASN Chi-restraints excluded: chain AU residue 194 LEU Chi-restraints excluded: chain AV residue 91 VAL Chi-restraints excluded: chain AV residue 173 ILE Chi-restraints excluded: chain AV residue 194 GLU Chi-restraints excluded: chain AV residue 224 GLU Chi-restraints excluded: chain AV residue 234 ASP Chi-restraints excluded: chain AW residue 35 THR Chi-restraints excluded: chain AW residue 58 ARG Chi-restraints excluded: chain AW residue 61 LEU Chi-restraints excluded: chain AW residue 75 GLN Chi-restraints excluded: chain AW residue 76 LEU Chi-restraints excluded: chain AW residue 101 GLU Chi-restraints excluded: chain AW residue 106 HIS Chi-restraints excluded: chain AW residue 133 LEU Chi-restraints excluded: chain AW residue 138 VAL Chi-restraints excluded: chain AW residue 149 ILE Chi-restraints excluded: chain AW residue 181 MET Chi-restraints excluded: chain AW residue 236 GLU Chi-restraints excluded: chain AW residue 240 MET Chi-restraints excluded: chain AW residue 254 MET Chi-restraints excluded: chain AW residue 273 ILE Chi-restraints excluded: chain AX residue 98 ILE Chi-restraints excluded: chain AX residue 147 LEU Chi-restraints excluded: chain AX residue 219 ASP Chi-restraints excluded: chain AX residue 226 LEU Chi-restraints excluded: chain AY residue 46 GLU Chi-restraints excluded: chain AY residue 58 LEU Chi-restraints excluded: chain AY residue 206 MET Chi-restraints excluded: chain AY residue 212 ILE Chi-restraints excluded: chain AY residue 225 VAL Chi-restraints excluded: chain AY residue 256 LEU Chi-restraints excluded: chain Ab residue 56 ARG Chi-restraints excluded: chain Ab residue 74 ASP Chi-restraints excluded: chain Ab residue 76 MET Chi-restraints excluded: chain Ab residue 167 VAL Chi-restraints excluded: chain Ab residue 192 VAL Chi-restraints excluded: chain Ab residue 253 ILE Chi-restraints excluded: chain Ab residue 341 THR Chi-restraints excluded: chain Ab residue 355 VAL Chi-restraints excluded: chain Ab residue 385 ILE Chi-restraints excluded: chain Ab residue 420 GLU Chi-restraints excluded: chain Ab residue 425 ARG Chi-restraints excluded: chain Ab residue 461 ASP Chi-restraints excluded: chain Ab residue 479 THR Chi-restraints excluded: chain Ab residue 491 SER Chi-restraints excluded: chain Ad residue 100 ILE Chi-restraints excluded: chain Ad residue 123 ASN Chi-restraints excluded: chain Ad residue 151 GLN Chi-restraints excluded: chain Ad residue 157 VAL Chi-restraints excluded: chain Ad residue 173 SER Chi-restraints excluded: chain Ad residue 200 ILE Chi-restraints excluded: chain Ad residue 227 ARG Chi-restraints excluded: chain Ad residue 245 ASP Chi-restraints excluded: chain Ad residue 271 HIS Chi-restraints excluded: chain Ae residue 56 ASN Chi-restraints excluded: chain Ae residue 65 ILE Chi-restraints excluded: chain Ae residue 74 SER Chi-restraints excluded: chain Ae residue 76 LEU Chi-restraints excluded: chain Ae residue 87 VAL Chi-restraints excluded: chain Ae residue 100 HIS Chi-restraints excluded: chain Ae residue 117 SER Chi-restraints excluded: chain Ae residue 127 CYS Chi-restraints excluded: chain Ae residue 161 LEU Chi-restraints excluded: chain Af residue 72 ASP Chi-restraints excluded: chain Af residue 94 ASP Chi-restraints excluded: chain Af residue 127 MET Chi-restraints excluded: chain Af residue 129 THR Chi-restraints excluded: chain Af residue 146 ASN Chi-restraints excluded: chain Af residue 149 LEU Chi-restraints excluded: chain Af residue 161 VAL Chi-restraints excluded: chain Af residue 173 VAL Chi-restraints excluded: chain Ag residue 117 LEU Chi-restraints excluded: chain Ag residue 127 THR Chi-restraints excluded: chain Ag residue 134 ARG Chi-restraints excluded: chain Ag residue 209 LEU Chi-restraints excluded: chain Aj residue 27 VAL Chi-restraints excluded: chain Aj residue 80 SER Chi-restraints excluded: chain Aj residue 103 ASN Chi-restraints excluded: chain Aj residue 210 ASP Chi-restraints excluded: chain Aj residue 259 ILE Chi-restraints excluded: chain Al residue 45 ILE Chi-restraints excluded: chain Al residue 50 MET Chi-restraints excluded: chain Al residue 62 VAL Chi-restraints excluded: chain Al residue 77 ASP Chi-restraints excluded: chain Al residue 93 ASP Chi-restraints excluded: chain Al residue 119 VAL Chi-restraints excluded: chain Al residue 179 GLU Chi-restraints excluded: chain Al residue 193 SER Chi-restraints excluded: chain Al residue 208 VAL Chi-restraints excluded: chain Ao residue 27 ASP Chi-restraints excluded: chain Ao residue 47 LEU Chi-restraints excluded: chain Ao residue 49 GLU Chi-restraints excluded: chain Ao residue 87 GLU Chi-restraints excluded: chain Ao residue 90 ASP Chi-restraints excluded: chain Ao residue 136 THR Chi-restraints excluded: chain Ao residue 240 LEU Chi-restraints excluded: chain Ao residue 243 LYS Chi-restraints excluded: chain Ap residue 39 LYS Chi-restraints excluded: chain Ap residue 127 LEU Chi-restraints excluded: chain Ap residue 154 HIS Chi-restraints excluded: chain Ap residue 155 ILE Chi-restraints excluded: chain Ap residue 169 MET Chi-restraints excluded: chain Ap residue 278 ASN Chi-restraints excluded: chain Ap residue 291 VAL Chi-restraints excluded: chain Ap residue 292 VAL Chi-restraints excluded: chain At residue 43 ILE Chi-restraints excluded: chain At residue 104 ARG Chi-restraints excluded: chain At residue 121 SER Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain At residue 144 VAL Chi-restraints excluded: chain At residue 153 LEU Chi-restraints excluded: chain Av residue 37 MET Chi-restraints excluded: chain Av residue 71 VAL Chi-restraints excluded: chain Av residue 164 ARG Chi-restraints excluded: chain Av residue 177 LEU Chi-restraints excluded: chain Av residue 189 GLU Chi-restraints excluded: chain Av residue 200 GLN Chi-restraints excluded: chain Av residue 216 SER Chi-restraints excluded: chain Av residue 224 THR Chi-restraints excluded: chain Av residue 228 ASP Chi-restraints excluded: chain BA residue 133 THR Chi-restraints excluded: chain BA residue 151 ASP Chi-restraints excluded: chain BA residue 172 GLU Chi-restraints excluded: chain BA residue 190 THR Chi-restraints excluded: chain BA residue 212 VAL Chi-restraints excluded: chain BA residue 266 LEU Chi-restraints excluded: chain BA residue 326 LEU Chi-restraints excluded: chain BA residue 330 ASP Chi-restraints excluded: chain BA residue 336 THR Chi-restraints excluded: chain BA residue 342 THR Chi-restraints excluded: chain BA residue 349 LEU Chi-restraints excluded: chain BA residue 401 THR Chi-restraints excluded: chain BA residue 434 THR Chi-restraints excluded: chain BA residue 578 ILE Chi-restraints excluded: chain BA residue 664 HIS Chi-restraints excluded: chain BA residue 689 LEU Chi-restraints excluded: chain BA residue 756 CYS Chi-restraints excluded: chain BA residue 757 THR Chi-restraints excluded: chain BA residue 792 SER Chi-restraints excluded: chain BA residue 801 ARG Chi-restraints excluded: chain BB residue 90 LYS Chi-restraints excluded: chain BB residue 94 THR Chi-restraints excluded: chain BB residue 105 LEU Chi-restraints excluded: chain BB residue 117 LEU Chi-restraints excluded: chain BB residue 124 GLU Chi-restraints excluded: chain BB residue 127 VAL Chi-restraints excluded: chain BB residue 128 HIS Chi-restraints excluded: chain BB residue 135 TYR Chi-restraints excluded: chain BB residue 210 THR Chi-restraints excluded: chain BB residue 230 THR Chi-restraints excluded: chain BB residue 243 ILE Chi-restraints excluded: chain BB residue 255 LEU Chi-restraints excluded: chain BB residue 395 GLU Chi-restraints excluded: chain BB residue 403 THR Chi-restraints excluded: chain BC residue 115 GLN Chi-restraints excluded: chain BC residue 126 GLU Chi-restraints excluded: chain BC residue 191 ASP Chi-restraints excluded: chain BC residue 207 GLN Chi-restraints excluded: chain BC residue 210 GLN Chi-restraints excluded: chain BC residue 243 VAL Chi-restraints excluded: chain BC residue 309 PHE Chi-restraints excluded: chain BC residue 343 MET Chi-restraints excluded: chain BC residue 362 VAL Chi-restraints excluded: chain BC residue 374 LEU Chi-restraints excluded: chain BC residue 493 GLU Chi-restraints excluded: chain BC residue 522 LEU Chi-restraints excluded: chain BC residue 523 TYR Chi-restraints excluded: chain BE residue 31 THR Chi-restraints excluded: chain BE residue 34 LEU Chi-restraints excluded: chain BE residue 54 LEU Chi-restraints excluded: chain BE residue 63 VAL Chi-restraints excluded: chain BE residue 91 ILE Chi-restraints excluded: chain BE residue 95 LEU Chi-restraints excluded: chain BE residue 114 GLU Chi-restraints excluded: chain BE residue 250 ILE Chi-restraints excluded: chain BE residue 264 ASP Chi-restraints excluded: chain BE residue 266 LEU Chi-restraints excluded: chain BE residue 385 LEU Chi-restraints excluded: chain BE residue 409 GLU Chi-restraints excluded: chain BE residue 442 THR Chi-restraints excluded: chain BE residue 446 MET Chi-restraints excluded: chain BF residue 26 VAL Chi-restraints excluded: chain BF residue 27 THR Chi-restraints excluded: chain BF residue 181 THR Chi-restraints excluded: chain BF residue 186 SER Chi-restraints excluded: chain BF residue 192 GLU Chi-restraints excluded: chain BF residue 213 LEU Chi-restraints excluded: chain BF residue 235 GLU Chi-restraints excluded: chain BF residue 239 VAL Chi-restraints excluded: chain BF residue 240 VAL Chi-restraints excluded: chain BF residue 316 MET Chi-restraints excluded: chain BF residue 345 LEU Chi-restraints excluded: chain BF residue 350 THR Chi-restraints excluded: chain BF residue 386 VAL Chi-restraints excluded: chain BF residue 407 MET Chi-restraints excluded: chain BG residue 55 SER Chi-restraints excluded: chain BG residue 121 SER Chi-restraints excluded: chain BG residue 134 CYS Chi-restraints excluded: chain BG residue 144 TRP Chi-restraints excluded: chain BG residue 149 THR Chi-restraints excluded: chain BG residue 177 ASP Chi-restraints excluded: chain BG residue 183 ARG Chi-restraints excluded: chain BG residue 295 ARG Chi-restraints excluded: chain BH residue 71 LYS Chi-restraints excluded: chain BH residue 80 MET Chi-restraints excluded: chain BH residue 119 VAL Chi-restraints excluded: chain BH residue 146 GLU Chi-restraints excluded: chain BH residue 159 ILE Chi-restraints excluded: chain BH residue 173 LEU Chi-restraints excluded: chain BH residue 177 SER Chi-restraints excluded: chain BH residue 233 THR Chi-restraints excluded: chain BH residue 255 PHE Chi-restraints excluded: chain BH residue 257 ASP Chi-restraints excluded: chain BI residue 140 PHE Chi-restraints excluded: chain BI residue 151 MET Chi-restraints excluded: chain BI residue 192 THR Chi-restraints excluded: chain BI residue 219 ASP Chi-restraints excluded: chain BI residue 254 ARG Chi-restraints excluded: chain BI residue 259 LEU Chi-restraints excluded: chain BI residue 270 ILE Chi-restraints excluded: chain BI residue 319 ARG Chi-restraints excluded: chain BI residue 337 VAL Chi-restraints excluded: chain BI residue 342 TYR Chi-restraints excluded: chain BJ residue 194 SER Chi-restraints excluded: chain BJ residue 258 HIS Chi-restraints excluded: chain BJ residue 264 LEU Chi-restraints excluded: chain BJ residue 266 GLN Chi-restraints excluded: chain BJ residue 270 ARG Chi-restraints excluded: chain BK residue 99 SER Chi-restraints excluded: chain BK residue 134 SER Chi-restraints excluded: chain BK residue 141 ILE Chi-restraints excluded: chain BK residue 300 TRP Chi-restraints excluded: chain BK residue 302 VAL Chi-restraints excluded: chain BK residue 349 VAL Chi-restraints excluded: chain BL residue 43 GLU Chi-restraints excluded: chain BL residue 49 ARG Chi-restraints excluded: chain BL residue 50 HIS Chi-restraints excluded: chain BL residue 79 LYS Chi-restraints excluded: chain BL residue 95 GLN Chi-restraints excluded: chain BL residue 123 LEU Chi-restraints excluded: chain BL residue 237 ASN Chi-restraints excluded: chain BL residue 257 ILE Chi-restraints excluded: chain BM residue 49 ASP Chi-restraints excluded: chain BM residue 106 ASN Chi-restraints excluded: chain BM residue 133 MET Chi-restraints excluded: chain BM residue 216 HIS Chi-restraints excluded: chain BM residue 227 GLU Chi-restraints excluded: chain BM residue 241 MET Chi-restraints excluded: chain BM residue 256 LYS Chi-restraints excluded: chain BM residue 258 SER Chi-restraints excluded: chain BN residue 41 THR Chi-restraints excluded: chain BN residue 48 THR Chi-restraints excluded: chain BN residue 55 VAL Chi-restraints excluded: chain BN residue 70 HIS Chi-restraints excluded: chain BN residue 74 GLU Chi-restraints excluded: chain BN residue 75 VAL Chi-restraints excluded: chain BN residue 177 ARG Chi-restraints excluded: chain BN residue 180 GLU Chi-restraints excluded: chain BN residue 209 LYS Chi-restraints excluded: chain BO residue 79 VAL Chi-restraints excluded: chain BO residue 86 THR Chi-restraints excluded: chain BO residue 88 ARG Chi-restraints excluded: chain BO residue 106 GLU Chi-restraints excluded: chain BO residue 107 LEU Chi-restraints excluded: chain BO residue 117 LEU Chi-restraints excluded: chain BO residue 174 ILE Chi-restraints excluded: chain BO residue 229 SER Chi-restraints excluded: chain BP residue 39 LEU Chi-restraints excluded: chain BP residue 57 CYS Chi-restraints excluded: chain BP residue 176 THR Chi-restraints excluded: chain BP residue 180 ASP Chi-restraints excluded: chain BP residue 224 VAL Chi-restraints excluded: chain BQ residue 65 CYS Chi-restraints excluded: chain BQ residue 101 ASP Chi-restraints excluded: chain BQ residue 115 ASP Chi-restraints excluded: chain BQ residue 204 ASP Chi-restraints excluded: chain BQ residue 218 MET Chi-restraints excluded: chain BR residue 19 TYR Chi-restraints excluded: chain BR residue 41 LEU Chi-restraints excluded: chain BR residue 49 LYS Chi-restraints excluded: chain BR residue 84 ASN Chi-restraints excluded: chain BR residue 110 LEU Chi-restraints excluded: chain BR residue 111 PHE Chi-restraints excluded: chain BR residue 143 ILE Chi-restraints excluded: chain BR residue 159 ILE Chi-restraints excluded: chain BR residue 176 GLU Chi-restraints excluded: chain BR residue 179 ILE Chi-restraints excluded: chain BS residue 31 ASP Chi-restraints excluded: chain BS residue 66 ILE Chi-restraints excluded: chain BS residue 99 VAL Chi-restraints excluded: chain BT residue 31 LYS Chi-restraints excluded: chain BT residue 89 VAL Chi-restraints excluded: chain BT residue 159 SER Chi-restraints excluded: chain BU residue 104 GLU Chi-restraints excluded: chain BU residue 114 THR Chi-restraints excluded: chain BU residue 129 THR Chi-restraints excluded: chain BU residue 141 GLU Chi-restraints excluded: chain BV residue 28 ASP Chi-restraints excluded: chain BV residue 77 THR Chi-restraints excluded: chain BV residue 119 THR Chi-restraints excluded: chain BV residue 127 SER Chi-restraints excluded: chain BV residue 167 GLN Chi-restraints excluded: chain BW residue 7 CYS Chi-restraints excluded: chain BW residue 61 ASN Chi-restraints excluded: chain BW residue 76 GLU Chi-restraints excluded: chain BW residue 122 SER Chi-restraints excluded: chain BW residue 125 CYS Chi-restraints excluded: chain BW residue 149 ASN Chi-restraints excluded: chain BW residue 174 ILE Chi-restraints excluded: chain BW residue 175 THR Chi-restraints excluded: chain BX residue 67 VAL Chi-restraints excluded: chain BX residue 68 ASP Chi-restraints excluded: chain BX residue 112 PHE Chi-restraints excluded: chain BX residue 141 ILE Chi-restraints excluded: chain BX residue 149 VAL Chi-restraints excluded: chain BX residue 170 LEU Chi-restraints excluded: chain BX residue 171 THR Chi-restraints excluded: chain BX residue 173 HIS Chi-restraints excluded: chain BY residue 129 ASP Chi-restraints excluded: chain BZ residue 21 ILE Chi-restraints excluded: chain BZ residue 139 THR Chi-restraints excluded: chain BZ residue 146 LEU Chi-restraints excluded: chain BZ residue 149 THR Chi-restraints excluded: chain Ba residue 15 PHE Chi-restraints excluded: chain Ba residue 35 ILE Chi-restraints excluded: chain Ba residue 88 VAL Chi-restraints excluded: chain Ba residue 108 CYS Chi-restraints excluded: chain Ba residue 110 VAL Chi-restraints excluded: chain Ba residue 113 VAL Chi-restraints excluded: chain Ba residue 141 TYR Chi-restraints excluded: chain Ba residue 153 SER Chi-restraints excluded: chain Bb residue 44 HIS Chi-restraints excluded: chain Bb residue 66 GLU Chi-restraints excluded: chain Bb residue 68 LYS Chi-restraints excluded: chain Bb residue 92 LEU Chi-restraints excluded: chain Bb residue 112 LEU Chi-restraints excluded: chain Bc residue 82 GLU Chi-restraints excluded: chain Bd residue 3 ASP Chi-restraints excluded: chain Bd residue 15 PHE Chi-restraints excluded: chain Bd residue 69 LEU Chi-restraints excluded: chain Bd residue 102 LEU Chi-restraints excluded: chain Bd residue 117 THR Chi-restraints excluded: chain Be residue 33 ILE Chi-restraints excluded: chain Be residue 34 LEU Chi-restraints excluded: chain Be residue 43 SER Chi-restraints excluded: chain Be residue 71 SER Chi-restraints excluded: chain Be residue 77 ASP Chi-restraints excluded: chain Be residue 87 VAL Chi-restraints excluded: chain Be residue 96 LEU Chi-restraints excluded: chain Bf residue 105 VAL Chi-restraints excluded: chain Bg residue 93 GLU Chi-restraints excluded: chain Bg residue 102 LEU Chi-restraints excluded: chain Bh residue 32 CYS Chi-restraints excluded: chain Bh residue 37 GLN Chi-restraints excluded: chain Bh residue 39 THR Chi-restraints excluded: chain Bh residue 45 SER Chi-restraints excluded: chain Bh residue 53 MET Chi-restraints excluded: chain Bh residue 78 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1547 random chunks: chunk 912 optimal weight: 4.9990 chunk 1469 optimal weight: 8.9990 chunk 896 optimal weight: 7.9990 chunk 697 optimal weight: 3.9990 chunk 1021 optimal weight: 2.9990 chunk 1541 optimal weight: 9.9990 chunk 1418 optimal weight: 0.6980 chunk 1227 optimal weight: 0.0570 chunk 127 optimal weight: 0.9990 chunk 947 optimal weight: 20.0000 chunk 752 optimal weight: 10.0000 overall best weight: 1.7504 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A0 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A8 116 GLN A9 102 HIS AE 354 HIS AI 40 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** ** AN 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AV 203 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 19 ASN ** 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 84 ASN ** Ab 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ae 48 ASN Ae 56 ASN ** Ae 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aj 275 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Al 66 GLN ** Al 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Al 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Al 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 61 ASN Ap 132 HIS ** Ap 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Av 235 ASN ** BC 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 108 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** ** BC 262 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BG 35 GLN ** BG 340 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 312 GLN ** 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 ** BU 121 HIS ** 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 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bg 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8160 moved from start: 0.4337 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.196 138322 Z= 0.301 Angle : 0.691 59.196 190159 Z= 0.364 Chirality : 0.043 0.689 20850 Planarity : 0.005 0.097 22624 Dihedral : 15.506 178.832 26202 Min Nonbonded Distance : 1.872 Molprobity Statistics. All-atom Clashscore : 14.48 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.87 % Favored : 94.05 % Rotamer: Outliers : 4.37 % Allowed : 19.93 % Favored : 75.70 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.72 % Cis-general : 0.01 % Twisted Proline : 1.04 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.32 (0.07), residues: 14660 helix: 0.78 (0.07), residues: 5918 sheet: -0.58 (0.15), residues: 1182 loop : -0.93 (0.07), residues: 7560 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.034 0.001 TRPBB 405 HIS 0.016 0.001 HISAp 132 PHE 0.064 0.002 PHEBB 449 TYR 0.026 0.002 TYRBB 194 ARG 0.022 0.000 ARGA4 130 ********************** 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 2413 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 535 poor density : 1878 time to evaluate : 11.136 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: A0 43 PHE cc_start: 0.8584 (OUTLIER) cc_final: 0.8312 (m-10) REVERT: A1 61 THR cc_start: 0.9210 (OUTLIER) cc_final: 0.8789 (p) REVERT: A1 62 GLN cc_start: 0.8598 (OUTLIER) cc_final: 0.7906 (tt0) REVERT: A1 97 ARG cc_start: 0.8465 (pmm-80) cc_final: 0.8059 (ptp90) REVERT: A1 207 ASP cc_start: 0.6890 (p0) cc_final: 0.6655 (p0) REVERT: A2 66 GLU cc_start: 0.8205 (tt0) cc_final: 0.7833 (tp30) REVERT: A2 189 GLU cc_start: 0.8441 (OUTLIER) cc_final: 0.7934 (tt0) REVERT: A2 196 MET cc_start: 0.8600 (tpp) cc_final: 0.8352 (tpp) REVERT: A2 289 GLN cc_start: 0.9156 (OUTLIER) cc_final: 0.8398 (tt0) REVERT: A2 381 GLU cc_start: 0.8996 (pp20) cc_final: 0.8375 (mm-30) REVERT: A2 415 ASN cc_start: 0.8390 (OUTLIER) cc_final: 0.8147 (m110) REVERT: A2 470 ASP cc_start: 0.8672 (p0) cc_final: 0.8357 (p0) REVERT: A3 65 ILE cc_start: 0.9108 (mt) cc_final: 0.8844 (pt) REVERT: A3 95 GLN cc_start: 0.8915 (mt0) cc_final: 0.8386 (mt0) REVERT: A3 140 ASP cc_start: 0.9008 (OUTLIER) cc_final: 0.8587 (p0) REVERT: A4 129 GLU cc_start: 0.7745 (mp0) cc_final: 0.7399 (mp0) REVERT: A5 30 LYS cc_start: 0.9053 (mtpp) cc_final: 0.8638 (mttm) REVERT: A5 34 GLN cc_start: 0.8555 (OUTLIER) cc_final: 0.7890 (mp10) REVERT: A8 45 GLU cc_start: 0.9284 (tm-30) cc_final: 0.9012 (tm-30) REVERT: A8 109 TYR cc_start: 0.9099 (m-80) cc_final: 0.8434 (m-80) REVERT: A8 133 LYS cc_start: 0.9116 (tttm) cc_final: 0.8873 (ttmt) REVERT: A9 97 ARG cc_start: 0.8071 (mtm180) cc_final: 0.7815 (mtp180) REVERT: AE 109 GLU cc_start: 0.8280 (OUTLIER) cc_final: 0.8028 (mp0) REVERT: AE 338 ARG cc_start: 0.9094 (OUTLIER) cc_final: 0.8078 (ttt90) REVERT: AF 186 ARG cc_start: 0.8070 (mtp85) cc_final: 0.7829 (mtt-85) REVERT: AF 195 TYR cc_start: 0.8734 (m-80) cc_final: 0.7935 (m-80) REVERT: AI 146 GLU cc_start: 0.8709 (OUTLIER) cc_final: 0.8360 (mp0) REVERT: AI 212 ASP cc_start: 0.8108 (p0) cc_final: 0.7875 (p0) REVERT: AJ 12 LEU cc_start: 0.8887 (OUTLIER) cc_final: 0.8544 (tt) REVERT: AJ 50 ASP cc_start: 0.7832 (t0) cc_final: 0.7534 (t0) REVERT: AJ 65 ASP cc_start: 0.7962 (t70) cc_final: 0.7638 (t70) REVERT: AJ 94 LEU cc_start: 0.8880 (tp) cc_final: 0.8624 (tt) REVERT: AK 326 GLU cc_start: 0.7715 (OUTLIER) cc_final: 0.7198 (tm-30) REVERT: AN 35 GLN cc_start: 0.8895 (OUTLIER) cc_final: 0.6584 (tp40) REVERT: AN 77 MET cc_start: 0.8464 (tpt) cc_final: 0.7965 (tpt) REVERT: AN 109 TYR cc_start: 0.5594 (OUTLIER) cc_final: 0.4923 (m-80) REVERT: AN 154 GLU cc_start: 0.8988 (mt-10) cc_final: 0.8762 (mt-10) REVERT: AP 132 ASP cc_start: 0.8521 (m-30) cc_final: 0.8055 (m-30) REVERT: AP 275 MET cc_start: 0.8923 (mmm) cc_final: 0.8252 (mmm) REVERT: AP 277 GLN cc_start: 0.8449 (OUTLIER) cc_final: 0.8130 (mt0) REVERT: AP 358 TRP cc_start: 0.8689 (OUTLIER) cc_final: 0.8217 (p90) REVERT: AQ 30 ARG cc_start: 0.7117 (mpt90) cc_final: 0.6655 (mtm180) REVERT: AQ 44 ILE cc_start: 0.7559 (OUTLIER) cc_final: 0.7237 (pt) REVERT: AQ 57 MET cc_start: 0.8627 (mmt) cc_final: 0.8326 (mmt) REVERT: AQ 82 THR cc_start: 0.9180 (m) cc_final: 0.8549 (p) REVERT: AR 96 LEU cc_start: 0.9367 (mt) cc_final: 0.9118 (mt) REVERT: AR 206 GLN cc_start: 0.8151 (pm20) cc_final: 0.7501 (pm20) REVERT: AR 253 LYS cc_start: 0.8675 (ptmm) cc_final: 0.8342 (tmmt) REVERT: AT 40 GLU cc_start: 0.7703 (tm-30) cc_final: 0.7500 (tm-30) REVERT: AU 14 LYS cc_start: 0.8719 (OUTLIER) cc_final: 0.8399 (mtmt) REVERT: AU 53 GLN cc_start: 0.8742 (tm-30) cc_final: 0.8473 (tm-30) REVERT: AU 194 LEU cc_start: 0.8641 (OUTLIER) cc_final: 0.8385 (tt) REVERT: AV 101 ARG cc_start: 0.8625 (ttt180) cc_final: 0.8306 (tpp80) REVERT: AV 226 MET cc_start: 0.8457 (mmt) cc_final: 0.7689 (mmt) REVERT: AW 61 LEU cc_start: 0.8960 (OUTLIER) cc_final: 0.8600 (mp) REVERT: AW 76 LEU cc_start: 0.9285 (OUTLIER) cc_final: 0.9013 (pt) REVERT: AW 106 HIS cc_start: 0.8393 (OUTLIER) cc_final: 0.7804 (t70) REVERT: AX 92 SER cc_start: 0.9158 (m) cc_final: 0.8752 (t) REVERT: AX 167 MET cc_start: 0.8870 (ttm) cc_final: 0.8410 (ttp) REVERT: AY 23 ASN cc_start: 0.8622 (m-40) cc_final: 0.8270 (t0) REVERT: AY 52 ASP cc_start: 0.8741 (t0) cc_final: 0.8307 (t0) REVERT: Ab 280 MET cc_start: 0.8693 (tpp) cc_final: 0.8058 (ttt) REVERT: Ab 385 ILE cc_start: 0.8871 (OUTLIER) cc_final: 0.8644 (pt) REVERT: Ab 420 GLU cc_start: 0.8707 (OUTLIER) cc_final: 0.7898 (mp0) REVERT: Ad 62 ASP cc_start: 0.8215 (t0) cc_final: 0.7959 (t0) REVERT: Ad 67 MET cc_start: 0.8111 (OUTLIER) cc_final: 0.7609 (tpt) REVERT: Ad 100 ILE cc_start: 0.8578 (OUTLIER) cc_final: 0.8162 (pp) REVERT: Ad 174 PHE cc_start: 0.8173 (t80) cc_final: 0.7739 (t80) REVERT: Ad 200 ILE cc_start: 0.9436 (OUTLIER) cc_final: 0.8963 (pt) REVERT: Ad 227 ARG cc_start: 0.8611 (OUTLIER) cc_final: 0.8314 (ptp-110) REVERT: Ad 271 HIS cc_start: 0.7912 (OUTLIER) cc_final: 0.7397 (m-70) REVERT: Ad 277 TYR cc_start: 0.9067 (p90) cc_final: 0.8830 (p90) REVERT: Ae 76 LEU cc_start: 0.9304 (OUTLIER) cc_final: 0.8940 (pp) REVERT: Af 117 GLU cc_start: 0.8604 (OUTLIER) cc_final: 0.8394 (tt0) REVERT: Af 127 MET cc_start: 0.8412 (OUTLIER) cc_final: 0.8002 (tpt) REVERT: Af 129 THR cc_start: 0.9618 (OUTLIER) cc_final: 0.9245 (m) REVERT: Af 141 GLU cc_start: 0.8220 (pm20) cc_final: 0.7579 (pm20) REVERT: Ag 117 LEU cc_start: 0.8489 (OUTLIER) cc_final: 0.8133 (pt) REVERT: Ag 255 GLU cc_start: 0.8987 (pp20) cc_final: 0.8730 (pp20) REVERT: Aj 109 GLN cc_start: 0.8539 (tt0) cc_final: 0.8241 (tt0) REVERT: Aj 210 ASP cc_start: 0.7324 (OUTLIER) cc_final: 0.6789 (m-30) REVERT: Aj 259 ILE cc_start: 0.7349 (OUTLIER) cc_final: 0.6705 (pt) REVERT: Al 44 ASN cc_start: 0.8600 (m-40) cc_final: 0.8175 (m110) REVERT: Al 45 ILE cc_start: 0.7910 (OUTLIER) cc_final: 0.7589 (pt) REVERT: Ao 133 ILE cc_start: 0.9535 (mm) cc_final: 0.9226 (mt) REVERT: Ao 240 LEU cc_start: 0.9388 (OUTLIER) cc_final: 0.8927 (mp) REVERT: Ao 242 ASP cc_start: 0.8790 (t0) cc_final: 0.8526 (t0) REVERT: Ap 43 TYR cc_start: 0.9215 (m-80) cc_final: 0.8861 (m-80) REVERT: Ap 107 MET cc_start: 0.7387 (ttp) cc_final: 0.7099 (ttp) REVERT: Ap 127 LEU cc_start: 0.8576 (OUTLIER) cc_final: 0.8311 (tt) REVERT: Ap 169 MET cc_start: 0.8287 (OUTLIER) cc_final: 0.8022 (ttt) REVERT: At 41 GLU cc_start: 0.8509 (pt0) cc_final: 0.8191 (pt0) REVERT: At 104 ARG cc_start: 0.9218 (OUTLIER) cc_final: 0.8205 (ttm110) REVERT: At 152 GLU cc_start: 0.8111 (pp20) cc_final: 0.7731 (pp20) REVERT: At 153 LEU cc_start: 0.7896 (OUTLIER) cc_final: 0.7467 (mm) REVERT: Av 34 GLN cc_start: 0.8638 (mm-40) cc_final: 0.8407 (mm-40) REVERT: Av 53 LYS cc_start: 0.8820 (ptpt) cc_final: 0.8518 (mtmm) REVERT: Av 164 ARG cc_start: 0.8901 (OUTLIER) cc_final: 0.8570 (ptp-170) REVERT: BA 139 HIS cc_start: 0.7593 (t70) cc_final: 0.7380 (t70) REVERT: BA 156 ASP cc_start: 0.8128 (p0) cc_final: 0.7817 (p0) REVERT: BA 172 GLU cc_start: 0.8228 (OUTLIER) cc_final: 0.7899 (mp0) REVERT: BA 231 TYR cc_start: 0.6730 (t80) cc_final: 0.6162 (t80) REVERT: BA 357 MET cc_start: 0.8504 (mmm) cc_final: 0.8239 (mmm) REVERT: BA 434 THR cc_start: 0.9304 (OUTLIER) cc_final: 0.9065 (p) REVERT: BA 495 ARG cc_start: 0.9361 (OUTLIER) cc_final: 0.9121 (mtt90) REVERT: BA 579 ASP cc_start: 0.8809 (t0) cc_final: 0.8508 (t0) REVERT: BA 664 HIS cc_start: 0.9596 (OUTLIER) cc_final: 0.8552 (p-80) REVERT: BB 177 MET cc_start: 0.8942 (mmm) cc_final: 0.8259 (mtm) REVERT: BB 191 GLU cc_start: 0.8883 (tp30) cc_final: 0.8529 (mm-30) REVERT: BC 115 GLN cc_start: 0.9215 (OUTLIER) cc_final: 0.8818 (pt0) REVERT: BC 126 GLU cc_start: 0.8793 (OUTLIER) cc_final: 0.8417 (pm20) REVERT: BC 207 GLN cc_start: 0.8797 (OUTLIER) cc_final: 0.8499 (pp30) REVERT: BC 210 GLN cc_start: 0.8916 (OUTLIER) cc_final: 0.8641 (pm20) REVERT: BC 343 MET cc_start: 0.8709 (OUTLIER) cc_final: 0.8267 (tpp) REVERT: BC 374 LEU cc_start: 0.8768 (OUTLIER) cc_final: 0.8462 (mp) REVERT: BC 427 LEU cc_start: 0.9088 (tp) cc_final: 0.8874 (tp) REVERT: BC 523 TYR cc_start: 0.8670 (OUTLIER) cc_final: 0.8259 (p90) REVERT: BE 380 GLU cc_start: 0.7347 (mm-30) cc_final: 0.6805 (mm-30) REVERT: BE 409 GLU cc_start: 0.7783 (OUTLIER) cc_final: 0.7364 (tp30) REVERT: BF 192 GLU cc_start: 0.8792 (OUTLIER) cc_final: 0.8275 (mt-10) REVERT: BG 177 ASP cc_start: 0.8783 (OUTLIER) cc_final: 0.8054 (t70) REVERT: BG 183 ARG cc_start: 0.7049 (OUTLIER) cc_final: 0.6558 (mmm160) REVERT: BH 159 ILE cc_start: 0.9229 (OUTLIER) cc_final: 0.8982 (mt) REVERT: BI 108 GLU cc_start: 0.8106 (pp20) cc_final: 0.7759 (pp20) REVERT: BI 254 ARG cc_start: 0.7812 (OUTLIER) cc_final: 0.7560 (mpp-170) REVERT: BI 270 ILE cc_start: 0.9528 (OUTLIER) cc_final: 0.9236 (pp) REVERT: BI 319 ARG cc_start: 0.8196 (OUTLIER) cc_final: 0.7785 (tpp80) REVERT: BJ 194 SER cc_start: 0.7778 (OUTLIER) cc_final: 0.7279 (p) REVERT: BJ 277 GLN cc_start: 0.8515 (mt0) cc_final: 0.8138 (mt0) REVERT: BK 95 HIS cc_start: 0.4446 (m90) cc_final: 0.4138 (m90) REVERT: BK 113 CYS cc_start: 0.8217 (p) cc_final: 0.7853 (p) REVERT: BK 141 ILE cc_start: 0.7261 (OUTLIER) cc_final: 0.6655 (pt) REVERT: BK 198 ASP cc_start: 0.8753 (t0) cc_final: 0.8332 (m-30) REVERT: BK 224 MET cc_start: 0.7834 (mmp) cc_final: 0.6857 (ppp) REVERT: BK 227 GLN cc_start: 0.7745 (tm-30) cc_final: 0.7337 (pp30) REVERT: BK 291 TYR cc_start: 0.8848 (t80) cc_final: 0.8591 (t80) REVERT: BK 366 MET cc_start: 0.8716 (mtp) cc_final: 0.8389 (mtp) REVERT: BK 369 GLU cc_start: 0.9024 (tp30) cc_final: 0.8754 (tp30) REVERT: BL 49 ARG cc_start: 0.8759 (OUTLIER) cc_final: 0.7658 (mtt90) REVERT: BM 67 LEU cc_start: 0.9467 (mp) cc_final: 0.9194 (mt) REVERT: BM 148 LYS cc_start: 0.8586 (ptmt) cc_final: 0.8228 (mtpp) REVERT: BM 200 GLU cc_start: 0.8931 (pp20) cc_final: 0.8643 (pp20) REVERT: BN 11 SER cc_start: 0.8590 (p) cc_final: 0.8209 (t) REVERT: BN 33 ARG cc_start: 0.7884 (ttp80) cc_final: 0.7609 (mtp-110) REVERT: BN 41 THR cc_start: 0.8216 (OUTLIER) cc_final: 0.7862 (p) REVERT: BN 48 THR cc_start: 0.5610 (OUTLIER) cc_final: 0.5269 (p) REVERT: BN 98 GLU cc_start: 0.8716 (mt-10) cc_final: 0.8489 (mm-30) REVERT: BO 107 LEU cc_start: 0.7758 (OUTLIER) cc_final: 0.7429 (mp) REVERT: BP 180 ASP cc_start: 0.7678 (OUTLIER) cc_final: 0.7453 (m-30) REVERT: BQ 204 ASP cc_start: 0.7801 (OUTLIER) cc_final: 0.7502 (p0) REVERT: BR 25 THR cc_start: 0.8974 (m) cc_final: 0.8736 (p) REVERT: BR 70 TYR cc_start: 0.6296 (p90) cc_final: 0.5956 (p90) REVERT: BR 75 ASP cc_start: 0.8316 (t0) cc_final: 0.8043 (t0) REVERT: BR 111 PHE cc_start: 0.8856 (OUTLIER) cc_final: 0.6803 (t80) REVERT: BR 143 ILE cc_start: 0.9424 (OUTLIER) cc_final: 0.8984 (pp) REVERT: BR 144 ASP cc_start: 0.9240 (t0) cc_final: 0.8930 (t0) REVERT: BR 179 ILE cc_start: 0.9099 (OUTLIER) cc_final: 0.8537 (mm) REVERT: BT 91 VAL cc_start: 0.9389 (p) cc_final: 0.9147 (t) REVERT: BU 104 GLU cc_start: 0.7843 (OUTLIER) cc_final: 0.7023 (pt0) REVERT: BV 65 LEU cc_start: 0.8662 (mt) cc_final: 0.8298 (mt) REVERT: BV 167 GLN cc_start: 0.8745 (OUTLIER) cc_final: 0.7670 (mp10) REVERT: BW 130 ASP cc_start: 0.8893 (p0) cc_final: 0.8482 (p0) REVERT: BX 112 PHE cc_start: 0.8604 (OUTLIER) cc_final: 0.8322 (m-10) REVERT: BX 155 ARG cc_start: 0.7114 (OUTLIER) cc_final: 0.6718 (ptm160) REVERT: BY 83 LEU cc_start: 0.7545 (mm) cc_final: 0.7306 (mm) REVERT: BY 127 GLU cc_start: 0.7187 (mm-30) cc_final: 0.6899 (mm-30) REVERT: BZ 139 THR cc_start: 0.8709 (OUTLIER) cc_final: 0.8274 (t) REVERT: Ba 15 PHE cc_start: 0.5328 (OUTLIER) cc_final: 0.4072 (m-80) REVERT: Ba 138 GLU cc_start: 0.8753 (tt0) cc_final: 0.8468 (tt0) REVERT: Bb 96 LYS cc_start: 0.9151 (mmtp) cc_final: 0.8780 (mmtt) REVERT: Bc 29 ARG cc_start: 0.8848 (ttt90) cc_final: 0.8613 (ttt90) REVERT: Bc 53 TYR cc_start: 0.8696 (m-80) cc_final: 0.8447 (m-80) REVERT: Bc 63 GLU cc_start: 0.8482 (pm20) cc_final: 0.8194 (pm20) REVERT: Bd 95 LEU cc_start: 0.8944 (tp) cc_final: 0.8650 (mt) REVERT: Bg 102 LEU cc_start: 0.8532 (OUTLIER) cc_final: 0.8052 (mt) REVERT: Bh 37 GLN cc_start: 0.8183 (OUTLIER) cc_final: 0.7766 (pt0) outliers start: 535 outliers final: 441 residues processed: 2236 average time/residue: 1.1520 time to fit residues: 4497.0260 Evaluate side-chains 2393 residues out of total 12847 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 523 poor density : 1870 time to evaluate : 10.876 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A0 residue 31 LEU Chi-restraints excluded: chain A0 residue 38 THR Chi-restraints excluded: chain A0 residue 43 PHE Chi-restraints excluded: chain A0 residue 68 ASN Chi-restraints excluded: chain A0 residue 76 THR Chi-restraints excluded: chain A0 residue 92 SER Chi-restraints excluded: chain A0 residue 143 LEU Chi-restraints excluded: chain A0 residue 147 ASP Chi-restraints excluded: chain A1 residue 42 TRP Chi-restraints excluded: chain A1 residue 46 CYS Chi-restraints excluded: chain A1 residue 50 ASN Chi-restraints excluded: chain A1 residue 58 SER Chi-restraints excluded: chain A1 residue 61 THR Chi-restraints excluded: chain A1 residue 62 GLN Chi-restraints excluded: chain A1 residue 71 GLN Chi-restraints excluded: chain A1 residue 92 VAL Chi-restraints excluded: chain A1 residue 95 VAL Chi-restraints excluded: chain A1 residue 104 VAL Chi-restraints excluded: chain A1 residue 114 LEU Chi-restraints excluded: chain A1 residue 118 VAL Chi-restraints excluded: chain A1 residue 151 THR Chi-restraints excluded: chain A1 residue 154 GLU Chi-restraints excluded: chain A1 residue 166 GLU Chi-restraints excluded: chain A2 residue 17 VAL Chi-restraints excluded: chain A2 residue 189 GLU Chi-restraints excluded: chain A2 residue 289 GLN Chi-restraints excluded: chain A2 residue 290 LEU Chi-restraints excluded: chain A2 residue 298 LEU Chi-restraints excluded: chain A2 residue 345 ILE Chi-restraints excluded: chain A2 residue 390 VAL Chi-restraints excluded: chain A2 residue 415 ASN Chi-restraints excluded: chain A2 residue 460 ASP Chi-restraints excluded: chain A2 residue 468 VAL Chi-restraints excluded: chain A3 residue 62 VAL Chi-restraints excluded: chain A3 residue 140 ASP Chi-restraints excluded: chain A3 residue 152 VAL Chi-restraints excluded: chain A3 residue 164 MET Chi-restraints excluded: chain A3 residue 172 MET Chi-restraints excluded: chain A3 residue 193 SER Chi-restraints excluded: chain A4 residue 9 VAL Chi-restraints excluded: chain A4 residue 39 ILE Chi-restraints excluded: chain A4 residue 84 ILE Chi-restraints excluded: chain A4 residue 94 GLU Chi-restraints excluded: chain A4 residue 104 THR Chi-restraints excluded: chain A4 residue 105 LEU Chi-restraints excluded: chain A4 residue 118 LEU Chi-restraints excluded: chain A4 residue 134 THR Chi-restraints excluded: chain A4 residue 142 VAL Chi-restraints excluded: chain A4 residue 165 VAL Chi-restraints excluded: chain A5 residue 34 GLN Chi-restraints excluded: chain A5 residue 39 VAL Chi-restraints excluded: chain A5 residue 49 LEU Chi-restraints excluded: chain A6 residue 57 THR Chi-restraints excluded: chain A6 residue 70 VAL Chi-restraints excluded: chain A6 residue 87 ILE Chi-restraints excluded: chain A6 residue 88 LYS Chi-restraints excluded: chain A8 residue 44 CYS Chi-restraints excluded: chain A8 residue 47 ILE Chi-restraints excluded: chain A8 residue 50 LYS Chi-restraints excluded: chain A8 residue 54 VAL Chi-restraints excluded: chain A8 residue 76 GLU Chi-restraints excluded: chain A8 residue 84 VAL Chi-restraints excluded: chain A8 residue 96 ARG Chi-restraints excluded: chain A8 residue 97 VAL Chi-restraints excluded: chain A8 residue 107 ARG Chi-restraints excluded: chain A8 residue 152 SER Chi-restraints excluded: chain A8 residue 153 SER Chi-restraints excluded: chain A8 residue 160 SER Chi-restraints excluded: chain A8 residue 161 ASN Chi-restraints excluded: chain A8 residue 174 GLN Chi-restraints excluded: chain AE residue 109 GLU Chi-restraints excluded: chain AE residue 117 ASP Chi-restraints excluded: chain AE residue 135 SER Chi-restraints excluded: chain AE residue 159 ASP Chi-restraints excluded: chain AE residue 175 THR Chi-restraints excluded: chain AE residue 192 VAL Chi-restraints excluded: chain AE residue 210 VAL Chi-restraints excluded: chain AE residue 215 VAL Chi-restraints excluded: chain AE residue 216 CYS Chi-restraints excluded: chain AE residue 246 ILE Chi-restraints excluded: chain AE residue 338 ARG Chi-restraints excluded: chain AE residue 364 ILE Chi-restraints excluded: chain AE residue 379 CYS Chi-restraints excluded: chain AE residue 383 SER Chi-restraints excluded: chain AF residue 99 THR Chi-restraints excluded: chain AF residue 141 VAL Chi-restraints excluded: chain AF residue 182 MET Chi-restraints excluded: chain AF residue 196 THR Chi-restraints excluded: chain AF residue 205 LYS Chi-restraints excluded: chain AF residue 216 VAL Chi-restraints excluded: chain AF residue 255 LEU Chi-restraints excluded: chain AF residue 259 MET Chi-restraints excluded: chain AF residue 339 ASN Chi-restraints excluded: chain AF residue 416 TYR Chi-restraints excluded: chain AI residue 22 VAL Chi-restraints excluded: chain AI residue 146 GLU Chi-restraints excluded: chain AI residue 158 THR Chi-restraints excluded: chain AI residue 176 GLU Chi-restraints excluded: chain AI residue 203 ILE Chi-restraints excluded: chain AI residue 218 LEU Chi-restraints excluded: chain AJ residue 12 LEU Chi-restraints excluded: chain AJ residue 18 THR Chi-restraints excluded: chain AJ residue 39 GLU Chi-restraints excluded: chain AJ residue 61 VAL Chi-restraints excluded: chain AJ residue 90 CYS Chi-restraints excluded: chain AK residue 31 VAL Chi-restraints excluded: chain AK residue 37 ASP Chi-restraints excluded: chain AK residue 238 LEU Chi-restraints excluded: chain AK residue 295 ARG Chi-restraints excluded: chain AK residue 300 ASP Chi-restraints excluded: chain AK residue 326 GLU Chi-restraints excluded: chain AN residue 35 GLN Chi-restraints excluded: chain AN residue 92 VAL Chi-restraints excluded: chain AN residue 109 TYR Chi-restraints excluded: chain AN residue 116 ILE Chi-restraints excluded: chain AN residue 143 VAL Chi-restraints excluded: chain AN residue 162 SER Chi-restraints excluded: chain AP residue 25 MET Chi-restraints excluded: chain AP residue 31 ILE Chi-restraints excluded: chain AP residue 34 LEU Chi-restraints excluded: chain AP residue 46 ASN Chi-restraints excluded: chain AP residue 52 THR Chi-restraints excluded: chain AP residue 65 VAL Chi-restraints excluded: chain AP residue 66 VAL Chi-restraints excluded: chain AP residue 98 THR Chi-restraints excluded: chain AP residue 100 THR Chi-restraints excluded: chain AP residue 136 VAL Chi-restraints excluded: chain AP residue 209 ARG Chi-restraints excluded: chain AP residue 232 ILE Chi-restraints excluded: chain AP residue 255 VAL Chi-restraints excluded: chain AP residue 277 GLN Chi-restraints excluded: chain AP residue 347 LEU Chi-restraints excluded: chain AP residue 358 TRP Chi-restraints excluded: chain AQ residue 44 ILE Chi-restraints excluded: chain AQ residue 55 PHE Chi-restraints excluded: chain AQ residue 59 THR Chi-restraints excluded: chain AQ residue 71 LEU Chi-restraints excluded: chain AQ residue 117 THR Chi-restraints excluded: chain AQ residue 153 VAL Chi-restraints excluded: chain AR residue 55 LEU Chi-restraints excluded: chain AR residue 94 ARG Chi-restraints excluded: chain AR residue 147 THR Chi-restraints excluded: chain AR residue 158 VAL Chi-restraints excluded: chain AR residue 163 VAL Chi-restraints excluded: chain AR residue 186 PHE Chi-restraints excluded: chain AR residue 214 SER Chi-restraints excluded: chain AR residue 263 LEU Chi-restraints excluded: chain AU residue 14 LYS Chi-restraints excluded: chain AU residue 45 THR Chi-restraints excluded: chain AU residue 136 LEU Chi-restraints excluded: chain AU residue 163 LEU Chi-restraints excluded: chain AU residue 185 SER Chi-restraints excluded: chain AU residue 189 ASN Chi-restraints excluded: chain AU residue 192 ASN Chi-restraints excluded: chain AU residue 194 LEU Chi-restraints excluded: chain AV residue 91 VAL Chi-restraints excluded: chain AV residue 192 LYS Chi-restraints excluded: chain AV residue 194 GLU Chi-restraints excluded: chain AV residue 208 VAL Chi-restraints excluded: chain AV residue 224 GLU Chi-restraints excluded: chain AV residue 234 ASP Chi-restraints excluded: chain AW residue 35 THR Chi-restraints excluded: chain AW residue 58 ARG Chi-restraints excluded: chain AW residue 61 LEU Chi-restraints excluded: chain AW residue 75 GLN Chi-restraints excluded: chain AW residue 76 LEU Chi-restraints excluded: chain AW residue 101 GLU Chi-restraints excluded: chain AW residue 106 HIS Chi-restraints excluded: chain AW residue 133 LEU Chi-restraints excluded: chain AW residue 138 VAL Chi-restraints excluded: chain AW residue 142 TRP Chi-restraints excluded: chain AW residue 149 ILE Chi-restraints excluded: chain AW residue 181 MET Chi-restraints excluded: chain AW residue 236 GLU Chi-restraints excluded: chain AW residue 240 MET Chi-restraints excluded: chain AW residue 254 MET Chi-restraints excluded: chain AW residue 273 ILE Chi-restraints excluded: chain AX residue 98 ILE Chi-restraints excluded: chain AX residue 147 LEU Chi-restraints excluded: chain AX residue 219 ASP Chi-restraints excluded: chain AX residue 226 LEU Chi-restraints excluded: chain AY residue 46 GLU Chi-restraints excluded: chain AY residue 58 LEU Chi-restraints excluded: chain AY residue 206 MET Chi-restraints excluded: chain AY residue 212 ILE Chi-restraints excluded: chain AY residue 225 VAL Chi-restraints excluded: chain AY residue 256 LEU Chi-restraints excluded: chain Ab residue 56 ARG Chi-restraints excluded: chain Ab residue 74 ASP Chi-restraints excluded: chain Ab residue 76 MET Chi-restraints excluded: chain Ab residue 84 ASN Chi-restraints excluded: chain Ab residue 167 VAL Chi-restraints excluded: chain Ab residue 192 VAL Chi-restraints excluded: chain Ab residue 253 ILE Chi-restraints excluded: chain Ab residue 341 THR Chi-restraints excluded: chain Ab residue 355 VAL Chi-restraints excluded: chain Ab residue 385 ILE Chi-restraints excluded: chain Ab residue 420 GLU Chi-restraints excluded: chain Ab residue 425 ARG Chi-restraints excluded: chain Ab residue 461 ASP Chi-restraints excluded: chain Ab residue 479 THR Chi-restraints excluded: chain Ab residue 491 SER Chi-restraints excluded: chain Ad residue 67 MET Chi-restraints excluded: chain Ad residue 100 ILE Chi-restraints excluded: chain Ad residue 123 ASN Chi-restraints excluded: chain Ad residue 151 GLN Chi-restraints excluded: chain Ad residue 157 VAL Chi-restraints excluded: chain Ad residue 173 SER Chi-restraints excluded: chain Ad residue 200 ILE Chi-restraints excluded: chain Ad residue 227 ARG Chi-restraints excluded: chain Ad residue 245 ASP Chi-restraints excluded: chain Ad residue 271 HIS Chi-restraints excluded: chain Ae residue 56 ASN Chi-restraints excluded: chain Ae residue 65 ILE Chi-restraints excluded: chain Ae residue 74 SER Chi-restraints excluded: chain Ae residue 76 LEU Chi-restraints excluded: chain Ae residue 87 VAL Chi-restraints excluded: chain Ae residue 100 HIS Chi-restraints excluded: chain Ae residue 117 SER Chi-restraints excluded: chain Ae residue 127 CYS Chi-restraints excluded: chain Ae residue 161 LEU Chi-restraints excluded: chain Af residue 72 ASP Chi-restraints excluded: chain Af residue 94 ASP Chi-restraints excluded: chain Af residue 117 GLU Chi-restraints excluded: chain Af residue 127 MET Chi-restraints excluded: chain Af residue 129 THR Chi-restraints excluded: chain Af residue 136 GLN Chi-restraints excluded: chain Af residue 161 VAL Chi-restraints excluded: chain Af residue 173 VAL Chi-restraints excluded: chain Ag residue 117 LEU Chi-restraints excluded: chain Ag residue 127 THR Chi-restraints excluded: chain Ag residue 134 ARG Chi-restraints excluded: chain Ag residue 209 LEU Chi-restraints excluded: chain Aj residue 27 VAL Chi-restraints excluded: chain Aj residue 80 SER Chi-restraints excluded: chain Aj residue 103 ASN Chi-restraints excluded: chain Aj residue 210 ASP Chi-restraints excluded: chain Aj residue 259 ILE Chi-restraints excluded: chain Al residue 45 ILE Chi-restraints excluded: chain Al residue 50 MET Chi-restraints excluded: chain Al residue 62 VAL Chi-restraints excluded: chain Al residue 77 ASP Chi-restraints excluded: chain Al residue 93 ASP Chi-restraints excluded: chain Al residue 119 VAL Chi-restraints excluded: chain Al residue 154 HIS Chi-restraints excluded: chain Al residue 179 GLU Chi-restraints excluded: chain Al residue 193 SER Chi-restraints excluded: chain Al residue 208 VAL Chi-restraints excluded: chain Ao residue 27 ASP Chi-restraints excluded: chain Ao residue 42 THR Chi-restraints excluded: chain Ao residue 47 LEU Chi-restraints excluded: chain Ao residue 49 GLU Chi-restraints excluded: chain Ao residue 87 GLU Chi-restraints excluded: chain Ao residue 90 ASP Chi-restraints excluded: chain Ao residue 136 THR Chi-restraints excluded: chain Ao residue 240 LEU Chi-restraints excluded: chain Ao residue 243 LYS Chi-restraints excluded: chain Ap residue 39 LYS Chi-restraints excluded: chain Ap residue 127 LEU Chi-restraints excluded: chain Ap residue 132 HIS Chi-restraints excluded: chain Ap residue 154 HIS Chi-restraints excluded: chain Ap residue 155 ILE Chi-restraints excluded: chain Ap residue 169 MET Chi-restraints excluded: chain Ap residue 278 ASN Chi-restraints excluded: chain Ap residue 291 VAL Chi-restraints excluded: chain Ap residue 292 VAL Chi-restraints excluded: chain At residue 43 ILE Chi-restraints excluded: chain At residue 104 ARG Chi-restraints excluded: chain At residue 121 SER Chi-restraints excluded: chain At residue 143 THR Chi-restraints excluded: chain At residue 144 VAL Chi-restraints excluded: chain At residue 153 LEU Chi-restraints excluded: chain Av residue 37 MET Chi-restraints excluded: chain Av residue 71 VAL Chi-restraints excluded: chain Av residue 164 ARG Chi-restraints excluded: chain Av residue 177 LEU Chi-restraints excluded: chain Av residue 189 GLU Chi-restraints excluded: chain Av residue 200 GLN Chi-restraints excluded: chain Av residue 216 SER Chi-restraints excluded: chain Av residue 224 THR Chi-restraints excluded: chain Av residue 228 ASP Chi-restraints excluded: chain Av residue 235 ASN Chi-restraints excluded: chain BA residue 133 THR Chi-restraints excluded: chain BA residue 151 ASP Chi-restraints excluded: chain BA residue 172 GLU Chi-restraints excluded: chain BA residue 190 THR Chi-restraints excluded: chain BA residue 212 VAL Chi-restraints excluded: chain BA residue 266 LEU Chi-restraints excluded: chain BA residue 326 LEU Chi-restraints excluded: chain BA residue 330 ASP Chi-restraints excluded: chain BA residue 336 THR Chi-restraints excluded: chain BA residue 342 THR Chi-restraints excluded: chain BA residue 349 LEU Chi-restraints excluded: chain BA residue 401 THR Chi-restraints excluded: chain BA residue 434 THR Chi-restraints excluded: chain BA residue 495 ARG Chi-restraints excluded: chain BA residue 578 ILE Chi-restraints excluded: chain BA residue 664 HIS Chi-restraints excluded: chain BA residue 689 LEU Chi-restraints excluded: chain BA residue 756 CYS Chi-restraints excluded: chain BA residue 757 THR Chi-restraints excluded: chain BA residue 792 SER Chi-restraints excluded: chain BA residue 801 ARG Chi-restraints excluded: chain BB residue 90 LYS Chi-restraints excluded: chain BB residue 94 THR Chi-restraints excluded: chain BB residue 105 LEU Chi-restraints excluded: chain BB residue 117 LEU Chi-restraints excluded: chain BB residue 124 GLU Chi-restraints excluded: chain BB residue 127 VAL Chi-restraints excluded: chain BB residue 128 HIS Chi-restraints excluded: chain BB residue 135 TYR Chi-restraints excluded: chain BB residue 210 THR Chi-restraints excluded: chain BB residue 230 THR Chi-restraints excluded: chain BB residue 243 ILE Chi-restraints excluded: chain BB residue 255 LEU Chi-restraints excluded: chain BB residue 395 GLU Chi-restraints excluded: chain BB residue 403 THR Chi-restraints excluded: chain BC residue 115 GLN Chi-restraints excluded: chain BC residue 126 GLU Chi-restraints excluded: chain BC residue 191 ASP Chi-restraints excluded: chain BC residue 207 GLN Chi-restraints excluded: chain BC residue 210 GLN Chi-restraints excluded: chain BC residue 243 VAL Chi-restraints excluded: chain BC residue 301 MET Chi-restraints excluded: chain BC residue 309 PHE Chi-restraints excluded: chain BC residue 343 MET Chi-restraints excluded: chain BC residue 362 VAL Chi-restraints excluded: chain BC residue 374 LEU Chi-restraints excluded: chain BC residue 493 GLU Chi-restraints excluded: chain BC residue 522 LEU Chi-restraints excluded: chain BC residue 523 TYR Chi-restraints excluded: chain BE residue 31 THR Chi-restraints excluded: chain BE residue 34 LEU Chi-restraints excluded: chain BE residue 54 LEU Chi-restraints excluded: chain BE residue 63 VAL Chi-restraints excluded: chain BE residue 91 ILE Chi-restraints excluded: chain BE residue 95 LEU Chi-restraints excluded: chain BE residue 114 GLU Chi-restraints excluded: chain BE residue 250 ILE Chi-restraints excluded: chain BE residue 264 ASP Chi-restraints excluded: chain BE residue 266 LEU Chi-restraints excluded: chain BE residue 385 LEU Chi-restraints excluded: chain BE residue 409 GLU Chi-restraints excluded: chain BE residue 442 THR Chi-restraints excluded: chain BE residue 446 MET Chi-restraints excluded: chain BF residue 26 VAL Chi-restraints excluded: chain BF residue 27 THR Chi-restraints excluded: chain BF residue 181 THR Chi-restraints excluded: chain BF residue 192 GLU Chi-restraints excluded: chain BF residue 213 LEU Chi-restraints excluded: chain BF residue 235 GLU Chi-restraints excluded: chain BF residue 239 VAL Chi-restraints excluded: chain BF residue 240 VAL Chi-restraints excluded: chain BF residue 316 MET Chi-restraints excluded: chain BF residue 345 LEU Chi-restraints excluded: chain BF residue 350 THR Chi-restraints excluded: chain BF residue 386 VAL Chi-restraints excluded: chain BF residue 387 ASN Chi-restraints excluded: chain BF residue 407 MET Chi-restraints excluded: chain BG residue 55 SER Chi-restraints excluded: chain BG residue 121 SER Chi-restraints excluded: chain BG residue 134 CYS Chi-restraints excluded: chain BG residue 144 TRP Chi-restraints excluded: chain BG residue 149 THR Chi-restraints excluded: chain BG residue 177 ASP Chi-restraints excluded: chain BG residue 183 ARG Chi-restraints excluded: chain BG residue 295 ARG Chi-restraints excluded: chain BH residue 71 LYS Chi-restraints excluded: chain BH residue 80 MET Chi-restraints excluded: chain BH residue 119 VAL Chi-restraints excluded: chain BH residue 146 GLU Chi-restraints excluded: chain BH residue 159 ILE Chi-restraints excluded: chain BH residue 173 LEU Chi-restraints excluded: chain BH residue 177 SER Chi-restraints excluded: chain BH residue 233 THR Chi-restraints excluded: chain BH residue 255 PHE Chi-restraints excluded: chain BH residue 257 ASP Chi-restraints excluded: chain BI residue 140 PHE Chi-restraints excluded: chain BI residue 151 MET Chi-restraints excluded: chain BI residue 192 THR Chi-restraints excluded: chain BI residue 215 VAL Chi-restraints excluded: chain BI residue 219 ASP Chi-restraints excluded: chain BI residue 254 ARG Chi-restraints excluded: chain BI residue 259 LEU Chi-restraints excluded: chain BI residue 270 ILE Chi-restraints excluded: chain BI residue 319 ARG Chi-restraints excluded: chain BI residue 337 VAL Chi-restraints excluded: chain BI residue 342 TYR Chi-restraints excluded: chain BJ residue 194 SER Chi-restraints excluded: chain BJ residue 258 HIS Chi-restraints excluded: chain BJ residue 264 LEU Chi-restraints excluded: chain BJ residue 266 GLN Chi-restraints excluded: chain BJ residue 270 ARG Chi-restraints excluded: chain BK residue 99 SER Chi-restraints excluded: chain BK residue 134 SER Chi-restraints excluded: chain BK residue 141 ILE Chi-restraints excluded: chain BK residue 300 TRP Chi-restraints excluded: chain BK residue 302 VAL Chi-restraints excluded: chain BK residue 349 VAL Chi-restraints excluded: chain BL residue 43 GLU Chi-restraints excluded: chain BL residue 49 ARG Chi-restraints excluded: chain BL residue 50 HIS Chi-restraints excluded: chain BL residue 79 LYS Chi-restraints excluded: chain BL residue 95 GLN Chi-restraints excluded: chain BL residue 123 LEU Chi-restraints excluded: chain BL residue 237 ASN Chi-restraints excluded: chain BL residue 257 ILE Chi-restraints excluded: chain BM residue 49 ASP Chi-restraints excluded: chain BM residue 106 ASN Chi-restraints excluded: chain BM residue 133 MET Chi-restraints excluded: chain BM residue 216 HIS Chi-restraints excluded: chain BM residue 227 GLU Chi-restraints excluded: chain BM residue 241 MET Chi-restraints excluded: chain BM residue 256 LYS Chi-restraints excluded: chain BM residue 258 SER Chi-restraints excluded: chain BN residue 41 THR Chi-restraints excluded: chain BN residue 48 THR Chi-restraints excluded: chain BN residue 55 VAL Chi-restraints excluded: chain BN residue 70 HIS Chi-restraints excluded: chain BN residue 74 GLU Chi-restraints excluded: chain BN residue 75 VAL Chi-restraints excluded: chain BN residue 177 ARG Chi-restraints excluded: chain BN residue 180 GLU Chi-restraints excluded: chain BN residue 209 LYS Chi-restraints excluded: chain BO residue 79 VAL Chi-restraints excluded: chain BO residue 86 THR Chi-restraints excluded: chain BO residue 88 ARG Chi-restraints excluded: chain BO residue 106 GLU Chi-restraints excluded: chain BO residue 107 LEU Chi-restraints excluded: chain BO residue 117 LEU Chi-restraints excluded: chain BO residue 174 ILE Chi-restraints excluded: chain BO residue 229 SER Chi-restraints excluded: chain BP residue 39 LEU Chi-restraints excluded: chain BP residue 57 CYS Chi-restraints excluded: chain BP residue 176 THR Chi-restraints excluded: chain BP residue 180 ASP Chi-restraints excluded: chain BP residue 224 VAL Chi-restraints excluded: chain BQ residue 65 CYS Chi-restraints excluded: chain BQ residue 101 ASP Chi-restraints excluded: chain BQ residue 115 ASP Chi-restraints excluded: chain BQ residue 204 ASP Chi-restraints excluded: chain BQ residue 218 MET Chi-restraints excluded: chain BR residue 19 TYR Chi-restraints excluded: chain BR residue 41 LEU Chi-restraints excluded: chain BR residue 49 LYS Chi-restraints excluded: chain BR residue 84 ASN Chi-restraints excluded: chain BR residue 110 LEU Chi-restraints excluded: chain BR residue 111 PHE Chi-restraints excluded: chain BR residue 143 ILE Chi-restraints excluded: chain BR residue 159 ILE Chi-restraints excluded: chain BR residue 176 GLU Chi-restraints excluded: chain BR residue 179 ILE Chi-restraints excluded: chain BS residue 31 ASP Chi-restraints excluded: chain BS residue 66 ILE Chi-restraints excluded: chain BS residue 99 VAL Chi-restraints excluded: chain BT residue 31 LYS Chi-restraints excluded: chain BT residue 89 VAL Chi-restraints excluded: chain BT residue 159 SER Chi-restraints excluded: chain BU residue 104 GLU Chi-restraints excluded: chain BU residue 114 THR Chi-restraints excluded: chain BU residue 129 THR Chi-restraints excluded: chain BU residue 141 GLU Chi-restraints excluded: chain BV residue 28 ASP Chi-restraints excluded: chain BV residue 77 THR Chi-restraints excluded: chain BV residue 119 THR Chi-restraints excluded: chain BV residue 127 SER Chi-restraints excluded: chain BV residue 167 GLN Chi-restraints excluded: chain BW residue 7 CYS Chi-restraints excluded: chain BW residue 61 ASN Chi-restraints excluded: chain BW residue 76 GLU Chi-restraints excluded: chain BW residue 92 ILE Chi-restraints excluded: chain BW residue 122 SER Chi-restraints excluded: chain BW residue 125 CYS Chi-restraints excluded: chain BW residue 149 ASN Chi-restraints excluded: chain BW residue 174 ILE Chi-restraints excluded: chain BW residue 175 THR Chi-restraints excluded: chain BX residue 67 VAL Chi-restraints excluded: chain BX residue 68 ASP Chi-restraints excluded: chain BX residue 112 PHE Chi-restraints excluded: chain BX residue 141 ILE Chi-restraints excluded: chain BX residue 149 VAL Chi-restraints excluded: chain BX residue 155 ARG Chi-restraints excluded: chain BX residue 170 LEU Chi-restraints excluded: chain BX residue 171 THR Chi-restraints excluded: chain BX residue 173 HIS Chi-restraints excluded: chain BY residue 129 ASP Chi-restraints excluded: chain BZ residue 21 ILE Chi-restraints excluded: chain BZ residue 139 THR Chi-restraints excluded: chain BZ residue 146 LEU Chi-restraints excluded: chain BZ residue 149 THR Chi-restraints excluded: chain Ba residue 15 PHE Chi-restraints excluded: chain Ba residue 35 ILE Chi-restraints excluded: chain Ba residue 88 VAL Chi-restraints excluded: chain Ba residue 108 CYS Chi-restraints excluded: chain Ba residue 113 VAL Chi-restraints excluded: chain Ba residue 141 TYR Chi-restraints excluded: chain Ba residue 153 SER Chi-restraints excluded: chain Bb residue 44 HIS Chi-restraints excluded: chain Bb residue 66 GLU Chi-restraints excluded: chain Bb residue 68 LYS Chi-restraints excluded: chain Bb residue 92 LEU Chi-restraints excluded: chain Bb residue 112 LEU Chi-restraints excluded: chain Bc residue 82 GLU Chi-restraints excluded: chain Bd residue 3 ASP Chi-restraints excluded: chain Bd residue 15 PHE Chi-restraints excluded: chain Bd residue 69 LEU Chi-restraints excluded: chain Bd residue 102 LEU Chi-restraints excluded: chain Bd residue 117 THR Chi-restraints excluded: chain Be residue 33 ILE Chi-restraints excluded: chain Be residue 34 LEU Chi-restraints excluded: chain Be residue 43 SER Chi-restraints excluded: chain Be residue 77 ASP Chi-restraints excluded: chain Be residue 87 VAL Chi-restraints excluded: chain Be residue 96 LEU Chi-restraints excluded: chain Bf residue 105 VAL Chi-restraints excluded: chain Bg residue 93 GLU Chi-restraints excluded: chain Bg residue 102 LEU Chi-restraints excluded: chain Bh residue 3 LEU Chi-restraints excluded: chain Bh residue 32 CYS Chi-restraints excluded: chain Bh residue 37 GLN Chi-restraints excluded: chain Bh residue 45 SER Chi-restraints excluded: chain Bh residue 53 MET Chi-restraints excluded: chain Bh residue 78 GLU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1547 random chunks: chunk 974 optimal weight: 30.0000 chunk 1307 optimal weight: 0.0060 chunk 375 optimal weight: 5.9990 chunk 1131 optimal weight: 7.9990 chunk 181 optimal weight: 0.9980 chunk 341 optimal weight: 5.9990 chunk 1229 optimal weight: 0.8980 chunk 514 optimal weight: 0.9980 chunk 1262 optimal weight: 4.9990 chunk 155 optimal weight: 9.9990 chunk 226 optimal weight: 8.9990 overall best weight: 1.5798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A0 121 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A4 113 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A8 116 GLN A9 102 HIS AE 354 HIS ** AI 18 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** AI 40 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** ** AN 106 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 19 ASN ** 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 84 ASN ** Ab 419 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ad 284 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ae 56 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ae 152 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Af 164 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Aj 275 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Al 66 GLN ** Al 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Al 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Al 211 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Ap 61 ASN ** Ap 154 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 170 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Ap 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 44 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Av 118 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Av 235 ASN ** BC 98 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** BC 108 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** ** BC 262 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** BG 35 GLN ** BG 340 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 312 GLN ** 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 ** BU 121 HIS ** 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 96 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bb 128 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Bd 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3450 r_free = 0.3450 target = 0.107073 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3075 r_free = 0.3075 target = 0.085667 restraints weight = 280965.929| |-----------------------------------------------------------------------------| r_work (start): 0.3071 rms_B_bonded: 1.83 r_work: 0.2972 rms_B_bonded: 2.71 restraints_weight: 0.5000 r_work: 0.2856 rms_B_bonded: 4.41 restraints_weight: 0.2500 r_work (final): 0.2856 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8548 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 : 0.005 0.450 138322 Z= 0.331 Angle : 0.714 59.200 190159 Z= 0.400 Chirality : 0.044 0.752 20850 Planarity : 0.005 0.204 22624 Dihedral : 15.506 178.835 26202 Min Nonbonded Distance : 1.874 Molprobity Statistics. All-atom Clashscore : 14.78 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.88 % Favored : 94.04 % Rotamer: Outliers : 4.37 % Allowed : 20.00 % Favored : 75.63 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.72 % Cis-general : 0.01 % Twisted Proline : 1.04 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.31 (0.07), residues: 14660 helix: 0.78 (0.07), residues: 5918 sheet: -0.58 (0.15), residues: 1182 loop : -0.93 (0.07), residues: 7560 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.031 0.001 TRPBX 139 HIS 0.254 0.001 HISAp 132 PHE 0.062 0.002 PHEBB 449 TYR 0.023 0.002 TYRBB 194 ARG 0.022 0.000 ARGA4 130 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 64973.25 seconds wall clock time: 1116 minutes 32.87 seconds (66992.87 seconds total)