Starting phenix.real_space_refine on Tue Mar 19 02:41:47 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fbp_28965/03_2024/8fbp_28965.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fbp_28965/03_2024/8fbp_28965.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fbp_28965/03_2024/8fbp_28965.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fbp_28965/03_2024/8fbp_28965.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fbp_28965/03_2024/8fbp_28965.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fbp_28965/03_2024/8fbp_28965.pdb" } resolution = 2.8 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.004 sd= 0.051 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: 4 Type Number sf(0) Gaussians S 448 5.16 5 C 58023 2.51 5 N 15098 2.21 5 O 17502 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A GLU 336": "OE1" <-> "OE2" Residue "A ASP 371": "OD1" <-> "OD2" Residue "A GLU 453": "OE1" <-> "OE2" Residue "A GLU 457": "OE1" <-> "OE2" Residue "A TYR 471": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 90": "OE1" <-> "OE2" Residue "B PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 209": "OE1" <-> "OE2" Residue "B PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 336": "OE1" <-> "OE2" Residue "B ASP 472": "OD1" <-> "OD2" Residue "C PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 90": "OE1" <-> "OE2" Residue "C GLU 110": "OE1" <-> "OE2" Residue "C PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 272": "OD1" <-> "OD2" Residue "C PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 458": "OE1" <-> "OE2" Residue "D PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 209": "OE1" <-> "OE2" Residue "D GLU 210": "OE1" <-> "OE2" Residue "D PHE 369": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 26": "OD1" <-> "OD2" Residue "E PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 90": "OE1" <-> "OE2" Residue "E PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 453": "OE1" <-> "OE2" Residue "F ASP 26": "OD1" <-> "OD2" Residue "F GLU 50": "OE1" <-> "OE2" Residue "F PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 90": "OE1" <-> "OE2" Residue "F GLU 110": "OE1" <-> "OE2" Residue "F GLU 146": "OE1" <-> "OE2" Residue "F GLU 336": "OE1" <-> "OE2" Residue "F GLU 366": "OE1" <-> "OE2" Residue "F PHE 369": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 446": "OE1" <-> "OE2" Residue "G PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 90": "OE1" <-> "OE2" Residue "G PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 209": "OE1" <-> "OE2" Residue "G GLU 336": "OE1" <-> "OE2" Residue "G TYR 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 369": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 371": "OD1" <-> "OD2" Residue "G PHE 443": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G GLU 458": "OE1" <-> "OE2" Residue "H ASP 26": "OD1" <-> "OD2" Residue "H ASP 45": "OD1" <-> "OD2" Residue "H PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 209": "OE1" <-> "OE2" Residue "H GLU 216": "OE1" <-> "OE2" Residue "H GLU 229": "OE1" <-> "OE2" Residue "H GLU 243": "OE1" <-> "OE2" Residue "H ASP 272": "OD1" <-> "OD2" Residue "H TYR 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 369": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 457": "OE1" <-> "OE2" Residue "H ASP 472": "OD1" <-> "OD2" Residue "I ASP 21": "OD1" <-> "OD2" Residue "I ASP 45": "OD1" <-> "OD2" Residue "I PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 90": "OE1" <-> "OE2" Residue "I PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 161": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I GLU 209": "OE1" <-> "OE2" Residue "I PHE 369": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ASP 371": "OD1" <-> "OD2" Residue "I GLU 457": "OE1" <-> "OE2" Residue "I GLU 458": "OE1" <-> "OE2" Residue "J ASP 26": "OD1" <-> "OD2" Residue "J GLU 50": "OE1" <-> "OE2" Residue "J PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 90": "OE1" <-> "OE2" Residue "J PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 336": "OE1" <-> "OE2" Residue "J PHE 369": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 371": "OD1" <-> "OD2" Residue "K ASP 26": "OD1" <-> "OD2" Residue "K ASP 45": "OD1" <-> "OD2" Residue "K PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ASP 86": "OD1" <-> "OD2" Residue "K PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 209": "OE1" <-> "OE2" Residue "K GLU 243": "OE1" <-> "OE2" Residue "K PHE 369": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 458": "OE1" <-> "OE2" Residue "K ASP 472": "OD1" <-> "OD2" Residue "L ASP 45": "OD1" <-> "OD2" Residue "L GLU 70": "OE1" <-> "OE2" Residue "L PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 152": "OD1" <-> "OD2" Residue "L GLU 209": "OE1" <-> "OE2" Residue "L GLU 216": "OE1" <-> "OE2" Residue "L TYR 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 369": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 443": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 458": "OE1" <-> "OE2" Residue "L ASP 472": "OD1" <-> "OD2" Residue "M ASP 26": "OD1" <-> "OD2" Residue "M ASP 45": "OD1" <-> "OD2" Residue "M PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 70": "OE1" <-> "OE2" Residue "M ASP 86": "OD1" <-> "OD2" Residue "M GLU 90": "OE1" <-> "OE2" Residue "M PHE 149": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 243": "OE1" <-> "OE2" Residue "M ASP 272": "OD1" <-> "OD2" Residue "M GLU 457": "OE1" <-> "OE2" Residue "M GLU 458": "OE1" <-> "OE2" Residue "N ASP 26": "OD1" <-> "OD2" Residue "N ASP 45": "OD1" <-> "OD2" Residue "N GLU 50": "OE1" <-> "OE2" Residue "N PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 90": "OE1" <-> "OE2" Residue "N PHE 158": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 336": "OE1" <-> "OE2" Residue "N TYR 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 369": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 458": "OE1" <-> "OE2" Residue "O ASP 45": "OD1" <-> "OD2" Residue "O GLU 209": "OE1" <-> "OE2" Residue "O PHE 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 336": "OE1" <-> "OE2" Residue "O GLU 453": "OE1" <-> "OE2" Residue "O GLU 470": "OE1" <-> "OE2" Residue "P ASP 45": "OD1" <-> "OD2" Residue "P PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 209": "OE1" <-> "OE2" Residue "P PHE 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 457": "OE1" <-> "OE2" Residue "P GLU 470": "OE1" <-> "OE2" Residue "P TYR 471": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 90": "OE1" <-> "OE2" Residue "Q PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 209": "OE1" <-> "OE2" Residue "Q GLU 210": "OE1" <-> "OE2" Residue "Q PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 336": "OE1" <-> "OE2" Residue "Q GLU 446": "OE1" <-> "OE2" Residue "Q TYR 451": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 471": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 90": "OE1" <-> "OE2" Residue "R GLU 209": "OE1" <-> "OE2" Residue "R GLU 210": "OE1" <-> "OE2" Residue "R PHE 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R PHE 369": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 470": "OE1" <-> "OE2" Residue "R TYR 471": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 472": "OD1" <-> "OD2" Residue "S PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 90": "OE1" <-> "OE2" Residue "S PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S GLU 209": "OE1" <-> "OE2" Residue "S PHE 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S ASP 272": "OD1" <-> "OD2" Residue "S PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 328": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 45": "OD1" <-> "OD2" Residue "T GLU 90": "OE1" <-> "OE2" Residue "T PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 146": "OE1" <-> "OE2" Residue "T GLU 209": "OE1" <-> "OE2" Residue "T GLU 210": "OE1" <-> "OE2" Residue "T PHE 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 272": "OD1" <-> "OD2" Residue "T GLU 294": "OE1" <-> "OE2" Residue "T GLU 336": "OE1" <-> "OE2" Residue "T GLU 457": "OE1" <-> "OE2" Residue "U PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 209": "OE1" <-> "OE2" Residue "U GLU 210": "OE1" <-> "OE2" Residue "U ASP 272": "OD1" <-> "OD2" Residue "U GLU 336": "OE1" <-> "OE2" Residue "U ASP 472": "OD1" <-> "OD2" Residue "V PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 294": "OE1" <-> "OE2" Residue "V TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 369": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 457": "OE1" <-> "OE2" Residue "V GLU 458": "OE1" <-> "OE2" Residue "W PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 294": "OE1" <-> "OE2" Residue "W PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 356": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 369": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W GLU 458": "OE1" <-> "OE2" Residue "X PHE 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X GLU 209": "OE1" <-> "OE2" Residue "X PHE 306": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y TYR 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y ASP 272": "OD1" <-> "OD2" Residue "Y GLU 336": "OE1" <-> "OE2" Residue "Y PHE 436": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 443": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 453": "OE1" <-> "OE2" Residue "Z ASP 472": "OD1" <-> "OD2" Residue "a PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 70": "OE1" <-> "OE2" Residue "a PHE 264": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 369": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a GLU 453": "OE1" <-> "OE2" Residue "a GLU 458": "OE1" <-> "OE2" Residue "b PHE 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 209": "OE1" <-> "OE2" Residue "b TYR 296": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b PHE 447": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b GLU 458": "OE1" <-> "OE2" Time to flip residues: 0.19s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 91071 Number of models: 1 Model: "" Number of chains: 28 Chain: "A" Number of atoms: 3265 Number of conformers: 1 Conformer: "" Number of residues, atoms: 418, 3265 Classifications: {'peptide': 418} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 397} Chain breaks: 2 Chain: "B" Number of atoms: 3256 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3256 Classifications: {'peptide': 417} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 2 Chain: "C" Number of atoms: 3274 Number of conformers: 1 Conformer: "" Number of residues, atoms: 419, 3274 Classifications: {'peptide': 419} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 398} Chain breaks: 2 Chain: "D" Number of atoms: 3247 Number of conformers: 1 Conformer: "" Number of residues, atoms: 416, 3247 Classifications: {'peptide': 416} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 395} Chain breaks: 2 Chain: "E" Number of atoms: 3241 Number of conformers: 1 Conformer: "" Number of residues, atoms: 415, 3241 Classifications: {'peptide': 415} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 394} Chain breaks: 2 Chain: "F" Number of atoms: 3256 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3256 Classifications: {'peptide': 417} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 2 Chain: "G" Number of atoms: 3256 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3256 Classifications: {'peptide': 417} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 2 Chain: "H" Number of atoms: 3241 Number of conformers: 1 Conformer: "" Number of residues, atoms: 415, 3241 Classifications: {'peptide': 415} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 394} Chain breaks: 2 Chain: "I" Number of atoms: 3250 Number of conformers: 1 Conformer: "" Number of residues, atoms: 416, 3250 Classifications: {'peptide': 416} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 395} Chain breaks: 2 Chain: "J" Number of atoms: 3235 Number of conformers: 1 Conformer: "" Number of residues, atoms: 414, 3235 Classifications: {'peptide': 414} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 393} Chain breaks: 2 Chain: "K" Number of atoms: 3274 Number of conformers: 1 Conformer: "" Number of residues, atoms: 419, 3274 Classifications: {'peptide': 419} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 398} Chain breaks: 2 Chain: "L" Number of atoms: 3250 Number of conformers: 1 Conformer: "" Number of residues, atoms: 416, 3250 Classifications: {'peptide': 416} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 395} Chain breaks: 2 Chain: "M" Number of atoms: 3223 Number of conformers: 1 Conformer: "" Number of residues, atoms: 412, 3223 Classifications: {'peptide': 412} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 391} Chain breaks: 3 Chain: "N" Number of atoms: 3239 Number of conformers: 1 Conformer: "" Number of residues, atoms: 415, 3239 Classifications: {'peptide': 415} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 394} Chain breaks: 2 Chain: "O" Number of atoms: 3244 Number of conformers: 1 Conformer: "" Number of residues, atoms: 415, 3244 Classifications: {'peptide': 415} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 394} Chain breaks: 2 Chain: "P" Number of atoms: 3296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 421, 3296 Classifications: {'peptide': 421} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 400} Chain breaks: 2 Chain: "Q" Number of atoms: 3244 Number of conformers: 1 Conformer: "" Number of residues, atoms: 415, 3244 Classifications: {'peptide': 415} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 394} Chain breaks: 2 Chain: "R" Number of atoms: 3244 Number of conformers: 1 Conformer: "" Number of residues, atoms: 415, 3244 Classifications: {'peptide': 415} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 394} Chain breaks: 2 Chain: "S" Number of atoms: 3244 Number of conformers: 1 Conformer: "" Number of residues, atoms: 415, 3244 Classifications: {'peptide': 415} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 394} Chain breaks: 2 Chain: "T" Number of atoms: 3250 Number of conformers: 1 Conformer: "" Number of residues, atoms: 416, 3250 Classifications: {'peptide': 416} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 395} Chain breaks: 2 Chain: "U" Number of atoms: 3272 Number of conformers: 1 Conformer: "" Number of residues, atoms: 418, 3272 Classifications: {'peptide': 418} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 397} Chain breaks: 2 Chain: "V" Number of atoms: 3246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 415, 3246 Classifications: {'peptide': 415} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 394} Chain breaks: 2 Chain: "W" Number of atoms: 3244 Number of conformers: 1 Conformer: "" Number of residues, atoms: 415, 3244 Classifications: {'peptide': 415} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 394} Chain breaks: 2 Chain: "X" Number of atoms: 3256 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3256 Classifications: {'peptide': 417} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 2 Chain: "Y" Number of atoms: 3256 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3256 Classifications: {'peptide': 417} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 2 Chain: "Z" Number of atoms: 3256 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3256 Classifications: {'peptide': 417} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 2 Chain: "a" Number of atoms: 3256 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3256 Classifications: {'peptide': 417} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 2 Chain: "b" Number of atoms: 3256 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3256 Classifications: {'peptide': 417} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 20, 'TRANS': 396} Chain breaks: 2 Time building chain proxies: 33.53, per 1000 atoms: 0.37 Number of scatterers: 91071 At special positions: 0 Unit cell: (180.9, 180.9, 226.8, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 448 16.00 O 17502 8.00 N 15098 7.00 C 58023 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 25.36 Conformation dependent library (CDL) restraints added in 11.9 seconds 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 21466 Finding SS restraints... Secondary structure from input PDB file: 493 helices and 81 sheets defined 46.8% alpha, 17.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 7.12 Creating SS restraints... Processing helix chain 'A' and resid 11 through 21 removed outlier: 3.645A pdb=" N GLN A 15 " --> pdb=" O TYR A 11 " (cutoff:3.500A) Processing helix chain 'A' and resid 44 through 48 removed outlier: 4.206A pdb=" N ASP A 48 " --> pdb=" O ASP A 45 " (cutoff:3.500A) Processing helix chain 'A' and resid 49 through 55 Processing helix chain 'A' and resid 68 through 73 Processing helix chain 'A' and resid 112 through 128 Processing helix chain 'A' and resid 198 through 212 Processing helix chain 'A' and resid 237 through 259 removed outlier: 3.506A pdb=" N GLN A 245 " --> pdb=" O ALA A 241 " (cutoff:3.500A) Processing helix chain 'A' and resid 300 through 322 removed outlier: 5.193A pdb=" N LYS A 315 " --> pdb=" O ILE A 311 " (cutoff:3.500A) removed outlier: 6.000A pdb=" N ALA A 316 " --> pdb=" O LYS A 312 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASN A 318 " --> pdb=" O GLY A 314 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N GLY A 319 " --> pdb=" O LYS A 315 " (cutoff:3.500A) removed outlier: 4.368A pdb=" N PHE A 320 " --> pdb=" O ALA A 316 " (cutoff:3.500A) Processing helix chain 'A' and resid 324 through 330 Processing helix chain 'A' and resid 359 through 363 Processing helix chain 'A' and resid 375 through 394 Processing helix chain 'A' and resid 422 through 434 Processing helix chain 'A' and resid 434 through 439 removed outlier: 3.602A pdb=" N LYS A 439 " --> pdb=" O ALA A 435 " (cutoff:3.500A) Processing helix chain 'A' and resid 440 through 442 No H-bonds generated for 'chain 'A' and resid 440 through 442' Processing helix chain 'A' and resid 444 through 464 removed outlier: 3.847A pdb=" N GLU A 458 " --> pdb=" O LEU A 454 " (cutoff:3.500A) Processing helix chain 'A' and resid 467 through 475 Processing helix chain 'B' and resid 11 through 21 removed outlier: 3.602A pdb=" N GLN B 15 " --> pdb=" O TYR B 11 " (cutoff:3.500A) Processing helix chain 'B' and resid 44 through 47 Processing helix chain 'B' and resid 48 through 55 removed outlier: 4.174A pdb=" N PHE B 52 " --> pdb=" O ASP B 48 " (cutoff:3.500A) Processing helix chain 'B' and resid 63 through 67 removed outlier: 4.178A pdb=" N LYS B 67 " --> pdb=" O ALA B 64 " (cutoff:3.500A) Processing helix chain 'B' and resid 68 through 73 Processing helix chain 'B' and resid 112 through 128 removed outlier: 3.618A pdb=" N GLY B 128 " --> pdb=" O LEU B 124 " (cutoff:3.500A) Processing helix chain 'B' and resid 198 through 212 Processing helix chain 'B' and resid 237 through 258 removed outlier: 3.739A pdb=" N GLN B 245 " --> pdb=" O ALA B 241 " (cutoff:3.500A) Processing helix chain 'B' and resid 295 through 299 Processing helix chain 'B' and resid 300 through 322 removed outlier: 5.177A pdb=" N LYS B 315 " --> pdb=" O ILE B 311 " (cutoff:3.500A) removed outlier: 6.019A pdb=" N ALA B 316 " --> pdb=" O LYS B 312 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N GLY B 319 " --> pdb=" O LYS B 315 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N PHE B 320 " --> pdb=" O ALA B 316 " (cutoff:3.500A) Processing helix chain 'B' and resid 326 through 331 removed outlier: 3.827A pdb=" N ARG B 330 " --> pdb=" O ASN B 326 " (cutoff:3.500A) removed outlier: 3.767A pdb=" N LEU B 331 " --> pdb=" O SER B 327 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 326 through 331' Processing helix chain 'B' and resid 359 through 363 Processing helix chain 'B' and resid 375 through 394 Processing helix chain 'B' and resid 422 through 433 Processing helix chain 'B' and resid 434 through 439 removed outlier: 3.627A pdb=" N LYS B 439 " --> pdb=" O ALA B 435 " (cutoff:3.500A) Processing helix chain 'B' and resid 440 through 442 No H-bonds generated for 'chain 'B' and resid 440 through 442' Processing helix chain 'B' and resid 444 through 464 removed outlier: 3.817A pdb=" N GLU B 458 " --> pdb=" O LEU B 454 " (cutoff:3.500A) Processing helix chain 'B' and resid 467 through 475 removed outlier: 3.870A pdb=" N TYR B 471 " --> pdb=" O HIS B 467 " (cutoff:3.500A) Processing helix chain 'C' and resid 11 through 21 removed outlier: 3.663A pdb=" N GLN C 15 " --> pdb=" O TYR C 11 " (cutoff:3.500A) Processing helix chain 'C' and resid 44 through 48 removed outlier: 3.706A pdb=" N LEU C 47 " --> pdb=" O ARG C 44 " (cutoff:3.500A) removed outlier: 4.212A pdb=" N ASP C 48 " --> pdb=" O ASP C 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 44 through 48' Processing helix chain 'C' and resid 49 through 55 Processing helix chain 'C' and resid 68 through 73 Processing helix chain 'C' and resid 112 through 128 removed outlier: 3.627A pdb=" N GLY C 128 " --> pdb=" O LEU C 124 " (cutoff:3.500A) Processing helix chain 'C' and resid 198 through 210 Processing helix chain 'C' and resid 237 through 258 Processing helix chain 'C' and resid 300 through 313 Processing helix chain 'C' and resid 313 through 322 removed outlier: 4.602A pdb=" N GLY C 319 " --> pdb=" O LYS C 315 " (cutoff:3.500A) removed outlier: 4.406A pdb=" N PHE C 320 " --> pdb=" O ALA C 316 " (cutoff:3.500A) Processing helix chain 'C' and resid 326 through 331 removed outlier: 3.885A pdb=" N ARG C 330 " --> pdb=" O ASN C 326 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N LEU C 331 " --> pdb=" O SER C 327 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 326 through 331' Processing helix chain 'C' and resid 359 through 363 Processing helix chain 'C' and resid 375 through 394 Processing helix chain 'C' and resid 422 through 434 Processing helix chain 'C' and resid 434 through 439 removed outlier: 3.580A pdb=" N LYS C 439 " --> pdb=" O ALA C 435 " (cutoff:3.500A) Processing helix chain 'C' and resid 440 through 442 No H-bonds generated for 'chain 'C' and resid 440 through 442' Processing helix chain 'C' and resid 444 through 464 removed outlier: 3.778A pdb=" N GLU C 457 " --> pdb=" O GLU C 453 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N GLU C 458 " --> pdb=" O LEU C 454 " (cutoff:3.500A) Processing helix chain 'C' and resid 467 through 475 Processing helix chain 'D' and resid 11 through 21 removed outlier: 3.652A pdb=" N GLN D 15 " --> pdb=" O TYR D 11 " (cutoff:3.500A) Processing helix chain 'D' and resid 44 through 48 removed outlier: 3.677A pdb=" N LEU D 47 " --> pdb=" O ARG D 44 " (cutoff:3.500A) removed outlier: 4.250A pdb=" N ASP D 48 " --> pdb=" O ASP D 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 44 through 48' Processing helix chain 'D' and resid 49 through 55 Processing helix chain 'D' and resid 68 through 73 Processing helix chain 'D' and resid 112 through 128 Processing helix chain 'D' and resid 198 through 212 Processing helix chain 'D' and resid 237 through 258 removed outlier: 3.518A pdb=" N TYR D 258 " --> pdb=" O VAL D 254 " (cutoff:3.500A) Processing helix chain 'D' and resid 295 through 299 Processing helix chain 'D' and resid 300 through 313 Processing helix chain 'D' and resid 313 through 322 removed outlier: 4.593A pdb=" N GLY D 319 " --> pdb=" O LYS D 315 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N PHE D 320 " --> pdb=" O ALA D 316 " (cutoff:3.500A) Processing helix chain 'D' and resid 326 through 331 removed outlier: 3.963A pdb=" N ARG D 330 " --> pdb=" O ASN D 326 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LEU D 331 " --> pdb=" O SER D 327 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 326 through 331' Processing helix chain 'D' and resid 359 through 363 Processing helix chain 'D' and resid 375 through 394 Processing helix chain 'D' and resid 422 through 434 removed outlier: 3.508A pdb=" N GLU D 428 " --> pdb=" O LYS D 424 " (cutoff:3.500A) Processing helix chain 'D' and resid 434 through 439 removed outlier: 3.556A pdb=" N LYS D 439 " --> pdb=" O ALA D 435 " (cutoff:3.500A) Processing helix chain 'D' and resid 440 through 442 No H-bonds generated for 'chain 'D' and resid 440 through 442' Processing helix chain 'D' and resid 444 through 464 removed outlier: 3.822A pdb=" N GLU D 458 " --> pdb=" O LEU D 454 " (cutoff:3.500A) Processing helix chain 'D' and resid 467 through 475 Processing helix chain 'E' and resid 11 through 21 removed outlier: 3.685A pdb=" N GLN E 15 " --> pdb=" O TYR E 11 " (cutoff:3.500A) Processing helix chain 'E' and resid 44 through 47 removed outlier: 3.656A pdb=" N LEU E 47 " --> pdb=" O ARG E 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 44 through 47' Processing helix chain 'E' and resid 48 through 55 removed outlier: 4.200A pdb=" N PHE E 52 " --> pdb=" O ASP E 48 " (cutoff:3.500A) Processing helix chain 'E' and resid 68 through 73 Processing helix chain 'E' and resid 112 through 128 Processing helix chain 'E' and resid 198 through 212 Processing helix chain 'E' and resid 237 through 258 Processing helix chain 'E' and resid 295 through 299 Processing helix chain 'E' and resid 300 through 322 removed outlier: 5.124A pdb=" N LYS E 315 " --> pdb=" O ILE E 311 " (cutoff:3.500A) removed outlier: 5.976A pdb=" N ALA E 316 " --> pdb=" O LYS E 312 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N GLY E 319 " --> pdb=" O LYS E 315 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N PHE E 320 " --> pdb=" O ALA E 316 " (cutoff:3.500A) Processing helix chain 'E' and resid 326 through 331 removed outlier: 3.777A pdb=" N ARG E 330 " --> pdb=" O ASN E 326 " (cutoff:3.500A) removed outlier: 3.768A pdb=" N LEU E 331 " --> pdb=" O SER E 327 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 326 through 331' Processing helix chain 'E' and resid 359 through 363 Processing helix chain 'E' and resid 375 through 394 Processing helix chain 'E' and resid 422 through 433 Processing helix chain 'E' and resid 434 through 439 Processing helix chain 'E' and resid 440 through 442 No H-bonds generated for 'chain 'E' and resid 440 through 442' Processing helix chain 'E' and resid 444 through 464 removed outlier: 3.940A pdb=" N GLU E 458 " --> pdb=" O LEU E 454 " (cutoff:3.500A) Processing helix chain 'E' and resid 467 through 475 Processing helix chain 'F' and resid 11 through 21 removed outlier: 3.623A pdb=" N GLN F 15 " --> pdb=" O TYR F 11 " (cutoff:3.500A) Processing helix chain 'F' and resid 44 through 48 removed outlier: 3.699A pdb=" N LEU F 47 " --> pdb=" O ARG F 44 " (cutoff:3.500A) removed outlier: 4.314A pdb=" N ASP F 48 " --> pdb=" O ASP F 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 44 through 48' Processing helix chain 'F' and resid 49 through 55 Processing helix chain 'F' and resid 68 through 73 removed outlier: 3.555A pdb=" N ASP F 73 " --> pdb=" O GLU F 70 " (cutoff:3.500A) Processing helix chain 'F' and resid 112 through 128 removed outlier: 3.633A pdb=" N GLY F 128 " --> pdb=" O LEU F 124 " (cutoff:3.500A) Processing helix chain 'F' and resid 198 through 212 Processing helix chain 'F' and resid 236 through 258 Processing helix chain 'F' and resid 295 through 299 Processing helix chain 'F' and resid 300 through 322 removed outlier: 5.207A pdb=" N LYS F 315 " --> pdb=" O ILE F 311 " (cutoff:3.500A) removed outlier: 6.041A pdb=" N ALA F 316 " --> pdb=" O LYS F 312 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASN F 318 " --> pdb=" O GLY F 314 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N GLY F 319 " --> pdb=" O LYS F 315 " (cutoff:3.500A) removed outlier: 4.361A pdb=" N PHE F 320 " --> pdb=" O ALA F 316 " (cutoff:3.500A) Processing helix chain 'F' and resid 326 through 331 removed outlier: 3.837A pdb=" N ARG F 330 " --> pdb=" O ASN F 326 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N LEU F 331 " --> pdb=" O SER F 327 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 326 through 331' Processing helix chain 'F' and resid 359 through 363 Processing helix chain 'F' and resid 375 through 394 Processing helix chain 'F' and resid 422 through 434 Processing helix chain 'F' and resid 434 through 439 removed outlier: 3.525A pdb=" N THR F 438 " --> pdb=" O ARG F 434 " (cutoff:3.500A) removed outlier: 3.728A pdb=" N LYS F 439 " --> pdb=" O ALA F 435 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 434 through 439' Processing helix chain 'F' and resid 440 through 442 No H-bonds generated for 'chain 'F' and resid 440 through 442' Processing helix chain 'F' and resid 444 through 464 removed outlier: 3.824A pdb=" N GLU F 457 " --> pdb=" O GLU F 453 " (cutoff:3.500A) removed outlier: 4.099A pdb=" N GLU F 458 " --> pdb=" O LEU F 454 " (cutoff:3.500A) Processing helix chain 'F' and resid 467 through 475 removed outlier: 3.504A pdb=" N TYR F 471 " --> pdb=" O HIS F 467 " (cutoff:3.500A) Processing helix chain 'G' and resid 11 through 21 removed outlier: 3.698A pdb=" N GLN G 15 " --> pdb=" O TYR G 11 " (cutoff:3.500A) Processing helix chain 'G' and resid 44 through 47 removed outlier: 3.732A pdb=" N LEU G 47 " --> pdb=" O ARG G 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 44 through 47' Processing helix chain 'G' and resid 48 through 55 removed outlier: 4.200A pdb=" N PHE G 52 " --> pdb=" O ASP G 48 " (cutoff:3.500A) Processing helix chain 'G' and resid 69 through 73 removed outlier: 3.678A pdb=" N ASP G 73 " --> pdb=" O GLU G 70 " (cutoff:3.500A) Processing helix chain 'G' and resid 112 through 128 removed outlier: 3.581A pdb=" N GLY G 128 " --> pdb=" O LEU G 124 " (cutoff:3.500A) Processing helix chain 'G' and resid 198 through 212 Processing helix chain 'G' and resid 237 through 258 Processing helix chain 'G' and resid 295 through 299 Processing helix chain 'G' and resid 300 through 313 Processing helix chain 'G' and resid 313 through 322 removed outlier: 4.568A pdb=" N GLY G 319 " --> pdb=" O LYS G 315 " (cutoff:3.500A) removed outlier: 4.375A pdb=" N PHE G 320 " --> pdb=" O ALA G 316 " (cutoff:3.500A) Processing helix chain 'G' and resid 326 through 331 Processing helix chain 'G' and resid 359 through 363 Processing helix chain 'G' and resid 375 through 394 Processing helix chain 'G' and resid 422 through 434 Processing helix chain 'G' and resid 434 through 439 removed outlier: 3.639A pdb=" N LYS G 439 " --> pdb=" O ALA G 435 " (cutoff:3.500A) Processing helix chain 'G' and resid 440 through 442 No H-bonds generated for 'chain 'G' and resid 440 through 442' Processing helix chain 'G' and resid 444 through 465 removed outlier: 3.969A pdb=" N GLU G 458 " --> pdb=" O LEU G 454 " (cutoff:3.500A) Processing helix chain 'G' and resid 467 through 475 Processing helix chain 'H' and resid 12 through 21 Processing helix chain 'H' and resid 44 through 49 removed outlier: 5.079A pdb=" N ASP H 49 " --> pdb=" O ALA H 46 " (cutoff:3.500A) Processing helix chain 'H' and resid 50 through 55 Processing helix chain 'H' and resid 69 through 73 Processing helix chain 'H' and resid 112 through 128 removed outlier: 3.597A pdb=" N GLY H 128 " --> pdb=" O LEU H 124 " (cutoff:3.500A) Processing helix chain 'H' and resid 198 through 212 removed outlier: 3.835A pdb=" N ALA H 203 " --> pdb=" O GLU H 199 " (cutoff:3.500A) Processing helix chain 'H' and resid 237 through 259 removed outlier: 3.687A pdb=" N GLN H 245 " --> pdb=" O ALA H 241 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N THR H 246 " --> pdb=" O ASP H 242 " (cutoff:3.500A) Processing helix chain 'H' and resid 295 through 299 Processing helix chain 'H' and resid 300 through 313 Processing helix chain 'H' and resid 313 through 322 removed outlier: 4.603A pdb=" N GLY H 319 " --> pdb=" O LYS H 315 " (cutoff:3.500A) removed outlier: 4.311A pdb=" N PHE H 320 " --> pdb=" O ALA H 316 " (cutoff:3.500A) Processing helix chain 'H' and resid 326 through 331 removed outlier: 3.733A pdb=" N ARG H 330 " --> pdb=" O ASN H 326 " (cutoff:3.500A) removed outlier: 3.617A pdb=" N LEU H 331 " --> pdb=" O SER H 327 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 326 through 331' Processing helix chain 'H' and resid 359 through 363 Processing helix chain 'H' and resid 375 through 394 Processing helix chain 'H' and resid 422 through 434 removed outlier: 3.538A pdb=" N GLU H 428 " --> pdb=" O LYS H 424 " (cutoff:3.500A) Processing helix chain 'H' and resid 434 through 439 removed outlier: 3.541A pdb=" N LYS H 439 " --> pdb=" O ALA H 435 " (cutoff:3.500A) Processing helix chain 'H' and resid 440 through 442 No H-bonds generated for 'chain 'H' and resid 440 through 442' Processing helix chain 'H' and resid 444 through 464 removed outlier: 3.627A pdb=" N GLU H 457 " --> pdb=" O GLU H 453 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N GLU H 458 " --> pdb=" O LEU H 454 " (cutoff:3.500A) Processing helix chain 'H' and resid 467 through 475 removed outlier: 3.785A pdb=" N TYR H 471 " --> pdb=" O HIS H 467 " (cutoff:3.500A) Processing helix chain 'I' and resid 12 through 21 Processing helix chain 'I' and resid 44 through 47 Processing helix chain 'I' and resid 48 through 55 removed outlier: 4.037A pdb=" N PHE I 52 " --> pdb=" O ASP I 48 " (cutoff:3.500A) Processing helix chain 'I' and resid 63 through 67 removed outlier: 4.135A pdb=" N LYS I 67 " --> pdb=" O ALA I 64 " (cutoff:3.500A) Processing helix chain 'I' and resid 68 through 73 Processing helix chain 'I' and resid 112 through 128 Processing helix chain 'I' and resid 198 through 212 Processing helix chain 'I' and resid 237 through 258 Processing helix chain 'I' and resid 295 through 299 Processing helix chain 'I' and resid 300 through 322 removed outlier: 5.146A pdb=" N LYS I 315 " --> pdb=" O ILE I 311 " (cutoff:3.500A) removed outlier: 6.061A pdb=" N ALA I 316 " --> pdb=" O LYS I 312 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ASN I 318 " --> pdb=" O GLY I 314 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N GLY I 319 " --> pdb=" O LYS I 315 " (cutoff:3.500A) removed outlier: 4.355A pdb=" N PHE I 320 " --> pdb=" O ALA I 316 " (cutoff:3.500A) Processing helix chain 'I' and resid 325 through 329 Processing helix chain 'I' and resid 359 through 363 Processing helix chain 'I' and resid 375 through 394 Processing helix chain 'I' and resid 422 through 433 Processing helix chain 'I' and resid 434 through 439 Processing helix chain 'I' and resid 440 through 442 No H-bonds generated for 'chain 'I' and resid 440 through 442' Processing helix chain 'I' and resid 444 through 464 removed outlier: 3.918A pdb=" N GLU I 458 " --> pdb=" O LEU I 454 " (cutoff:3.500A) Processing helix chain 'I' and resid 467 through 475 Processing helix chain 'J' and resid 12 through 21 Processing helix chain 'J' and resid 44 through 49 removed outlier: 5.047A pdb=" N ASP J 49 " --> pdb=" O ALA J 46 " (cutoff:3.500A) Processing helix chain 'J' and resid 50 through 55 Processing helix chain 'J' and resid 68 through 73 Processing helix chain 'J' and resid 112 through 128 Processing helix chain 'J' and resid 198 through 212 Processing helix chain 'J' and resid 237 through 258 Processing helix chain 'J' and resid 295 through 299 Processing helix chain 'J' and resid 300 through 322 removed outlier: 5.175A pdb=" N LYS J 315 " --> pdb=" O ILE J 311 " (cutoff:3.500A) removed outlier: 6.100A pdb=" N ALA J 316 " --> pdb=" O LYS J 312 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N GLY J 319 " --> pdb=" O LYS J 315 " (cutoff:3.500A) removed outlier: 4.288A pdb=" N PHE J 320 " --> pdb=" O ALA J 316 " (cutoff:3.500A) Processing helix chain 'J' and resid 326 through 331 removed outlier: 3.528A pdb=" N ARG J 330 " --> pdb=" O ASN J 326 " (cutoff:3.500A) Processing helix chain 'J' and resid 359 through 363 Processing helix chain 'J' and resid 375 through 394 Processing helix chain 'J' and resid 422 through 433 Processing helix chain 'J' and resid 434 through 439 removed outlier: 3.586A pdb=" N LYS J 439 " --> pdb=" O ALA J 435 " (cutoff:3.500A) Processing helix chain 'J' and resid 440 through 442 No H-bonds generated for 'chain 'J' and resid 440 through 442' Processing helix chain 'J' and resid 444 through 464 removed outlier: 3.811A pdb=" N GLU J 458 " --> pdb=" O LEU J 454 " (cutoff:3.500A) Processing helix chain 'J' and resid 467 through 475 removed outlier: 3.800A pdb=" N TYR J 471 " --> pdb=" O HIS J 467 " (cutoff:3.500A) Processing helix chain 'K' and resid 11 through 21 removed outlier: 3.651A pdb=" N GLN K 15 " --> pdb=" O TYR K 11 " (cutoff:3.500A) Processing helix chain 'K' and resid 43 through 47 removed outlier: 3.766A pdb=" N LEU K 47 " --> pdb=" O ALA K 43 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 43 through 47' Processing helix chain 'K' and resid 50 through 55 Processing helix chain 'K' and resid 69 through 73 removed outlier: 3.728A pdb=" N SER K 72 " --> pdb=" O ILE K 69 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP K 73 " --> pdb=" O GLU K 70 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 69 through 73' Processing helix chain 'K' and resid 112 through 128 removed outlier: 3.566A pdb=" N GLY K 128 " --> pdb=" O LEU K 124 " (cutoff:3.500A) Processing helix chain 'K' and resid 197 through 212 Processing helix chain 'K' and resid 237 through 258 removed outlier: 3.683A pdb=" N GLN K 245 " --> pdb=" O ALA K 241 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N THR K 246 " --> pdb=" O ASP K 242 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N TYR K 258 " --> pdb=" O VAL K 254 " (cutoff:3.500A) Processing helix chain 'K' and resid 295 through 299 Processing helix chain 'K' and resid 300 through 313 Processing helix chain 'K' and resid 313 through 322 removed outlier: 4.650A pdb=" N GLY K 319 " --> pdb=" O LYS K 315 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N PHE K 320 " --> pdb=" O ALA K 316 " (cutoff:3.500A) Processing helix chain 'K' and resid 326 through 331 removed outlier: 3.907A pdb=" N ARG K 330 " --> pdb=" O ASN K 326 " (cutoff:3.500A) removed outlier: 3.693A pdb=" N LEU K 331 " --> pdb=" O SER K 327 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 326 through 331' Processing helix chain 'K' and resid 359 through 363 Processing helix chain 'K' and resid 375 through 394 Processing helix chain 'K' and resid 422 through 433 Processing helix chain 'K' and resid 434 through 439 Processing helix chain 'K' and resid 444 through 464 removed outlier: 3.734A pdb=" N GLU K 457 " --> pdb=" O GLU K 453 " (cutoff:3.500A) removed outlier: 4.074A pdb=" N GLU K 458 " --> pdb=" O LEU K 454 " (cutoff:3.500A) Processing helix chain 'K' and resid 467 through 475 removed outlier: 3.753A pdb=" N TYR K 471 " --> pdb=" O HIS K 467 " (cutoff:3.500A) Processing helix chain 'L' and resid 12 through 21 Processing helix chain 'L' and resid 44 through 47 removed outlier: 3.756A pdb=" N LEU L 47 " --> pdb=" O ARG L 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 44 through 47' Processing helix chain 'L' and resid 48 through 55 removed outlier: 4.028A pdb=" N PHE L 52 " --> pdb=" O ASP L 48 " (cutoff:3.500A) Processing helix chain 'L' and resid 68 through 73 Processing helix chain 'L' and resid 112 through 128 removed outlier: 3.753A pdb=" N GLY L 128 " --> pdb=" O LEU L 124 " (cutoff:3.500A) Processing helix chain 'L' and resid 198 through 212 Processing helix chain 'L' and resid 237 through 258 Processing helix chain 'L' and resid 295 through 299 Processing helix chain 'L' and resid 300 through 322 removed outlier: 5.200A pdb=" N LYS L 315 " --> pdb=" O ILE L 311 " (cutoff:3.500A) removed outlier: 6.070A pdb=" N ALA L 316 " --> pdb=" O LYS L 312 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ASN L 318 " --> pdb=" O GLY L 314 " (cutoff:3.500A) removed outlier: 4.639A pdb=" N GLY L 319 " --> pdb=" O LYS L 315 " (cutoff:3.500A) removed outlier: 4.370A pdb=" N PHE L 320 " --> pdb=" O ALA L 316 " (cutoff:3.500A) Processing helix chain 'L' and resid 326 through 331 removed outlier: 3.503A pdb=" N ARG L 330 " --> pdb=" O ASN L 326 " (cutoff:3.500A) Processing helix chain 'L' and resid 359 through 363 Processing helix chain 'L' and resid 375 through 394 Processing helix chain 'L' and resid 422 through 434 removed outlier: 3.524A pdb=" N GLU L 428 " --> pdb=" O LYS L 424 " (cutoff:3.500A) Processing helix chain 'L' and resid 434 through 439 removed outlier: 3.510A pdb=" N LYS L 439 " --> pdb=" O ALA L 435 " (cutoff:3.500A) Processing helix chain 'L' and resid 440 through 442 No H-bonds generated for 'chain 'L' and resid 440 through 442' Processing helix chain 'L' and resid 444 through 464 removed outlier: 3.778A pdb=" N GLU L 457 " --> pdb=" O GLU L 453 " (cutoff:3.500A) removed outlier: 4.149A pdb=" N GLU L 458 " --> pdb=" O LEU L 454 " (cutoff:3.500A) Processing helix chain 'L' and resid 467 through 475 removed outlier: 3.814A pdb=" N TYR L 471 " --> pdb=" O HIS L 467 " (cutoff:3.500A) Processing helix chain 'M' and resid 12 through 21 Processing helix chain 'M' and resid 44 through 48 removed outlier: 3.568A pdb=" N ASP M 48 " --> pdb=" O ASP M 45 " (cutoff:3.500A) Processing helix chain 'M' and resid 49 through 55 removed outlier: 3.596A pdb=" N GLU M 53 " --> pdb=" O ASP M 49 " (cutoff:3.500A) Processing helix chain 'M' and resid 69 through 73 removed outlier: 3.625A pdb=" N ASP M 73 " --> pdb=" O GLU M 70 " (cutoff:3.500A) Processing helix chain 'M' and resid 112 through 128 removed outlier: 3.605A pdb=" N GLY M 128 " --> pdb=" O LEU M 124 " (cutoff:3.500A) Processing helix chain 'M' and resid 198 through 212 Processing helix chain 'M' and resid 236 through 259 Processing helix chain 'M' and resid 295 through 299 Processing helix chain 'M' and resid 300 through 322 removed outlier: 5.102A pdb=" N LYS M 315 " --> pdb=" O ILE M 311 " (cutoff:3.500A) removed outlier: 5.983A pdb=" N ALA M 316 " --> pdb=" O LYS M 312 " (cutoff:3.500A) removed outlier: 4.676A pdb=" N GLY M 319 " --> pdb=" O LYS M 315 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N PHE M 320 " --> pdb=" O ALA M 316 " (cutoff:3.500A) Processing helix chain 'M' and resid 326 through 331 removed outlier: 3.953A pdb=" N ARG M 330 " --> pdb=" O ASN M 326 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N LEU M 331 " --> pdb=" O SER M 327 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 326 through 331' Processing helix chain 'M' and resid 359 through 363 Processing helix chain 'M' and resid 375 through 394 Processing helix chain 'M' and resid 422 through 433 Processing helix chain 'M' and resid 434 through 439 removed outlier: 3.501A pdb=" N THR M 438 " --> pdb=" O ARG M 434 " (cutoff:3.500A) Processing helix chain 'M' and resid 440 through 442 No H-bonds generated for 'chain 'M' and resid 440 through 442' Processing helix chain 'M' and resid 444 through 464 removed outlier: 3.714A pdb=" N GLU M 457 " --> pdb=" O GLU M 453 " (cutoff:3.500A) removed outlier: 4.075A pdb=" N GLU M 458 " --> pdb=" O LEU M 454 " (cutoff:3.500A) Processing helix chain 'M' and resid 467 through 475 removed outlier: 3.762A pdb=" N TYR M 471 " --> pdb=" O HIS M 467 " (cutoff:3.500A) Processing helix chain 'N' and resid 11 through 21 removed outlier: 3.702A pdb=" N GLN N 15 " --> pdb=" O TYR N 11 " (cutoff:3.500A) Processing helix chain 'N' and resid 44 through 47 Processing helix chain 'N' and resid 48 through 55 removed outlier: 4.308A pdb=" N PHE N 52 " --> pdb=" O ASP N 48 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N GLU N 53 " --> pdb=" O ASP N 49 " (cutoff:3.500A) Processing helix chain 'N' and resid 69 through 73 removed outlier: 3.746A pdb=" N SER N 72 " --> pdb=" O ILE N 69 " (cutoff:3.500A) Processing helix chain 'N' and resid 112 through 128 removed outlier: 3.568A pdb=" N GLY N 128 " --> pdb=" O LEU N 124 " (cutoff:3.500A) Processing helix chain 'N' and resid 198 through 212 Processing helix chain 'N' and resid 237 through 258 Processing helix chain 'N' and resid 295 through 299 Processing helix chain 'N' and resid 300 through 322 removed outlier: 5.181A pdb=" N LYS N 315 " --> pdb=" O ILE N 311 " (cutoff:3.500A) removed outlier: 6.032A pdb=" N ALA N 316 " --> pdb=" O LYS N 312 " (cutoff:3.500A) removed outlier: 4.688A pdb=" N GLY N 319 " --> pdb=" O LYS N 315 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N PHE N 320 " --> pdb=" O ALA N 316 " (cutoff:3.500A) Processing helix chain 'N' and resid 326 through 331 removed outlier: 3.778A pdb=" N ARG N 330 " --> pdb=" O ASN N 326 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU N 331 " --> pdb=" O SER N 327 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 326 through 331' Processing helix chain 'N' and resid 359 through 363 Processing helix chain 'N' and resid 375 through 394 Processing helix chain 'N' and resid 422 through 434 Processing helix chain 'N' and resid 434 through 439 removed outlier: 3.527A pdb=" N THR N 438 " --> pdb=" O ARG N 434 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N LYS N 439 " --> pdb=" O ALA N 435 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 434 through 439' Processing helix chain 'N' and resid 440 through 442 No H-bonds generated for 'chain 'N' and resid 440 through 442' Processing helix chain 'N' and resid 444 through 464 removed outlier: 3.548A pdb=" N GLU N 457 " --> pdb=" O GLU N 453 " (cutoff:3.500A) removed outlier: 4.102A pdb=" N GLU N 458 " --> pdb=" O LEU N 454 " (cutoff:3.500A) Processing helix chain 'N' and resid 467 through 475 removed outlier: 3.851A pdb=" N TYR N 471 " --> pdb=" O HIS N 467 " (cutoff:3.500A) Processing helix chain 'O' and resid 12 through 21 Processing helix chain 'O' and resid 44 through 47 Processing helix chain 'O' and resid 48 through 55 removed outlier: 4.040A pdb=" N PHE O 52 " --> pdb=" O ASP O 48 " (cutoff:3.500A) Processing helix chain 'O' and resid 63 through 67 removed outlier: 3.945A pdb=" N LYS O 67 " --> pdb=" O ALA O 64 " (cutoff:3.500A) Processing helix chain 'O' and resid 69 through 73 Processing helix chain 'O' and resid 112 through 128 removed outlier: 3.659A pdb=" N GLY O 128 " --> pdb=" O LEU O 124 " (cutoff:3.500A) Processing helix chain 'O' and resid 198 through 212 Processing helix chain 'O' and resid 236 through 258 removed outlier: 3.526A pdb=" N TYR O 258 " --> pdb=" O VAL O 254 " (cutoff:3.500A) Processing helix chain 'O' and resid 295 through 299 Processing helix chain 'O' and resid 300 through 313 Processing helix chain 'O' and resid 313 through 322 removed outlier: 4.426A pdb=" N GLY O 319 " --> pdb=" O LYS O 315 " (cutoff:3.500A) removed outlier: 4.466A pdb=" N PHE O 320 " --> pdb=" O ALA O 316 " (cutoff:3.500A) Processing helix chain 'O' and resid 325 through 330 Processing helix chain 'O' and resid 359 through 363 Processing helix chain 'O' and resid 375 through 394 Processing helix chain 'O' and resid 422 through 434 Processing helix chain 'O' and resid 434 through 439 Processing helix chain 'O' and resid 440 through 442 No H-bonds generated for 'chain 'O' and resid 440 through 442' Processing helix chain 'O' and resid 444 through 465 removed outlier: 3.766A pdb=" N GLU O 458 " --> pdb=" O LEU O 454 " (cutoff:3.500A) removed outlier: 3.641A pdb=" N PHE O 465 " --> pdb=" O LYS O 461 " (cutoff:3.500A) Processing helix chain 'O' and resid 467 through 475 Processing helix chain 'P' and resid 12 through 21 Processing helix chain 'P' and resid 44 through 48 Processing helix chain 'P' and resid 49 through 55 Processing helix chain 'P' and resid 69 through 73 Processing helix chain 'P' and resid 112 through 128 Processing helix chain 'P' and resid 198 through 212 Processing helix chain 'P' and resid 236 through 258 Processing helix chain 'P' and resid 295 through 299 Processing helix chain 'P' and resid 300 through 313 Processing helix chain 'P' and resid 313 through 322 removed outlier: 4.491A pdb=" N GLY P 319 " --> pdb=" O LYS P 315 " (cutoff:3.500A) removed outlier: 4.520A pdb=" N PHE P 320 " --> pdb=" O ALA P 316 " (cutoff:3.500A) Processing helix chain 'P' and resid 324 through 331 removed outlier: 4.013A pdb=" N TYR P 328 " --> pdb=" O SER P 324 " (cutoff:3.500A) Processing helix chain 'P' and resid 359 through 363 Processing helix chain 'P' and resid 375 through 394 Processing helix chain 'P' and resid 422 through 433 removed outlier: 3.501A pdb=" N LYS P 432 " --> pdb=" O GLU P 428 " (cutoff:3.500A) Processing helix chain 'P' and resid 433 through 439 removed outlier: 4.447A pdb=" N LEU P 437 " --> pdb=" O GLY P 433 " (cutoff:3.500A) Processing helix chain 'P' and resid 440 through 442 No H-bonds generated for 'chain 'P' and resid 440 through 442' Processing helix chain 'P' and resid 444 through 465 removed outlier: 4.106A pdb=" N GLU P 458 " --> pdb=" O LEU P 454 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N PHE P 465 " --> pdb=" O LYS P 461 " (cutoff:3.500A) Processing helix chain 'P' and resid 467 through 475 removed outlier: 3.504A pdb=" N TYR P 471 " --> pdb=" O HIS P 467 " (cutoff:3.500A) Processing helix chain 'Q' and resid 12 through 21 Processing helix chain 'Q' and resid 44 through 48 removed outlier: 4.186A pdb=" N ASP Q 48 " --> pdb=" O ASP Q 45 " (cutoff:3.500A) Processing helix chain 'Q' and resid 49 through 55 Processing helix chain 'Q' and resid 63 through 67 removed outlier: 3.959A pdb=" N LYS Q 67 " --> pdb=" O ALA Q 64 " (cutoff:3.500A) Processing helix chain 'Q' and resid 69 through 73 Processing helix chain 'Q' and resid 112 through 128 removed outlier: 3.592A pdb=" N GLY Q 128 " --> pdb=" O LEU Q 124 " (cutoff:3.500A) Processing helix chain 'Q' and resid 198 through 212 Processing helix chain 'Q' and resid 236 through 258 Processing helix chain 'Q' and resid 295 through 299 Processing helix chain 'Q' and resid 300 through 313 Processing helix chain 'Q' and resid 313 through 322 removed outlier: 4.504A pdb=" N GLY Q 319 " --> pdb=" O LYS Q 315 " (cutoff:3.500A) removed outlier: 4.494A pdb=" N PHE Q 320 " --> pdb=" O ALA Q 316 " (cutoff:3.500A) Processing helix chain 'Q' and resid 326 through 331 Processing helix chain 'Q' and resid 359 through 363 Processing helix chain 'Q' and resid 375 through 394 Processing helix chain 'Q' and resid 422 through 434 Processing helix chain 'Q' and resid 438 through 442 removed outlier: 3.828A pdb=" N VAL Q 442 " --> pdb=" O LYS Q 439 " (cutoff:3.500A) Processing helix chain 'Q' and resid 444 through 465 removed outlier: 4.085A pdb=" N GLU Q 457 " --> pdb=" O GLU Q 453 " (cutoff:3.500A) removed outlier: 4.530A pdb=" N GLU Q 458 " --> pdb=" O LEU Q 454 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N GLU Q 459 " --> pdb=" O LYS Q 455 " (cutoff:3.500A) Processing helix chain 'Q' and resid 467 through 475 Processing helix chain 'R' and resid 12 through 21 Processing helix chain 'R' and resid 44 through 47 Processing helix chain 'R' and resid 49 through 55 Processing helix chain 'R' and resid 68 through 73 removed outlier: 3.565A pdb=" N ASP R 73 " --> pdb=" O GLU R 70 " (cutoff:3.500A) Processing helix chain 'R' and resid 112 through 128 Processing helix chain 'R' and resid 198 through 212 Processing helix chain 'R' and resid 237 through 258 Processing helix chain 'R' and resid 295 through 299 Processing helix chain 'R' and resid 300 through 313 Processing helix chain 'R' and resid 313 through 322 removed outlier: 4.748A pdb=" N GLY R 319 " --> pdb=" O LYS R 315 " (cutoff:3.500A) removed outlier: 4.609A pdb=" N PHE R 320 " --> pdb=" O ALA R 316 " (cutoff:3.500A) Processing helix chain 'R' and resid 326 through 331 removed outlier: 3.774A pdb=" N ARG R 330 " --> pdb=" O ASN R 326 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LEU R 331 " --> pdb=" O SER R 327 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 326 through 331' Processing helix chain 'R' and resid 359 through 363 Processing helix chain 'R' and resid 375 through 394 Processing helix chain 'R' and resid 422 through 434 removed outlier: 3.535A pdb=" N LYS R 432 " --> pdb=" O GLU R 428 " (cutoff:3.500A) Processing helix chain 'R' and resid 435 through 442 removed outlier: 5.943A pdb=" N GLY R 440 " --> pdb=" O LEU R 437 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N VAL R 442 " --> pdb=" O LYS R 439 " (cutoff:3.500A) Processing helix chain 'R' and resid 444 through 465 removed outlier: 3.887A pdb=" N GLU R 458 " --> pdb=" O LEU R 454 " (cutoff:3.500A) Processing helix chain 'R' and resid 467 through 475 removed outlier: 3.544A pdb=" N TYR R 471 " --> pdb=" O HIS R 467 " (cutoff:3.500A) Processing helix chain 'S' and resid 12 through 21 Processing helix chain 'S' and resid 44 through 47 removed outlier: 3.665A pdb=" N LEU S 47 " --> pdb=" O ARG S 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 44 through 47' Processing helix chain 'S' and resid 48 through 55 removed outlier: 4.094A pdb=" N PHE S 52 " --> pdb=" O ASP S 48 " (cutoff:3.500A) Processing helix chain 'S' and resid 63 through 67 removed outlier: 3.863A pdb=" N LYS S 67 " --> pdb=" O ALA S 64 " (cutoff:3.500A) Processing helix chain 'S' and resid 69 through 73 Processing helix chain 'S' and resid 112 through 128 Processing helix chain 'S' and resid 198 through 212 Processing helix chain 'S' and resid 237 through 258 Processing helix chain 'S' and resid 295 through 299 Processing helix chain 'S' and resid 300 through 322 removed outlier: 4.958A pdb=" N LYS S 315 " --> pdb=" O ILE S 311 " (cutoff:3.500A) removed outlier: 5.750A pdb=" N ALA S 316 " --> pdb=" O LYS S 312 " (cutoff:3.500A) removed outlier: 4.816A pdb=" N GLY S 319 " --> pdb=" O LYS S 315 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N PHE S 320 " --> pdb=" O ALA S 316 " (cutoff:3.500A) Processing helix chain 'S' and resid 326 through 331 Processing helix chain 'S' and resid 359 through 363 Processing helix chain 'S' and resid 375 through 394 Processing helix chain 'S' and resid 422 through 434 Processing helix chain 'S' and resid 434 through 439 Processing helix chain 'S' and resid 440 through 442 No H-bonds generated for 'chain 'S' and resid 440 through 442' Processing helix chain 'S' and resid 444 through 465 removed outlier: 3.970A pdb=" N GLU S 457 " --> pdb=" O GLU S 453 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N GLU S 458 " --> pdb=" O LEU S 454 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N GLU S 459 " --> pdb=" O LYS S 455 " (cutoff:3.500A) Processing helix chain 'S' and resid 467 through 475 removed outlier: 3.772A pdb=" N TYR S 471 " --> pdb=" O HIS S 467 " (cutoff:3.500A) Processing helix chain 'T' and resid 12 through 21 removed outlier: 3.589A pdb=" N LEU T 16 " --> pdb=" O LYS T 12 " (cutoff:3.500A) Processing helix chain 'T' and resid 44 through 48 removed outlier: 3.532A pdb=" N LEU T 47 " --> pdb=" O ARG T 44 " (cutoff:3.500A) removed outlier: 4.351A pdb=" N ASP T 48 " --> pdb=" O ASP T 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 44 through 48' Processing helix chain 'T' and resid 49 through 55 Processing helix chain 'T' and resid 63 through 67 removed outlier: 3.902A pdb=" N LYS T 67 " --> pdb=" O ALA T 64 " (cutoff:3.500A) Processing helix chain 'T' and resid 69 through 73 removed outlier: 3.842A pdb=" N ASP T 73 " --> pdb=" O GLU T 70 " (cutoff:3.500A) Processing helix chain 'T' and resid 112 through 128 Processing helix chain 'T' and resid 198 through 212 Processing helix chain 'T' and resid 237 through 258 removed outlier: 3.715A pdb=" N GLN T 245 " --> pdb=" O ALA T 241 " (cutoff:3.500A) Processing helix chain 'T' and resid 295 through 299 Processing helix chain 'T' and resid 300 through 313 Processing helix chain 'T' and resid 313 through 322 removed outlier: 4.591A pdb=" N GLY T 319 " --> pdb=" O LYS T 315 " (cutoff:3.500A) removed outlier: 4.595A pdb=" N PHE T 320 " --> pdb=" O ALA T 316 " (cutoff:3.500A) Processing helix chain 'T' and resid 326 through 331 Processing helix chain 'T' and resid 359 through 363 Processing helix chain 'T' and resid 375 through 394 Processing helix chain 'T' and resid 422 through 434 removed outlier: 3.544A pdb=" N LYS T 432 " --> pdb=" O GLU T 428 " (cutoff:3.500A) Processing helix chain 'T' and resid 438 through 442 removed outlier: 3.732A pdb=" N VAL T 442 " --> pdb=" O LYS T 439 " (cutoff:3.500A) Processing helix chain 'T' and resid 444 through 465 removed outlier: 3.833A pdb=" N ALA T 450 " --> pdb=" O GLU T 446 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N PHE T 465 " --> pdb=" O LYS T 461 " (cutoff:3.500A) Processing helix chain 'T' and resid 467 through 475 removed outlier: 3.934A pdb=" N TYR T 471 " --> pdb=" O HIS T 467 " (cutoff:3.500A) Processing helix chain 'U' and resid 12 through 21 Processing helix chain 'U' and resid 44 through 48 removed outlier: 4.118A pdb=" N ASP U 48 " --> pdb=" O ASP U 45 " (cutoff:3.500A) Processing helix chain 'U' and resid 49 through 55 Processing helix chain 'U' and resid 63 through 67 removed outlier: 3.724A pdb=" N LYS U 67 " --> pdb=" O ALA U 64 " (cutoff:3.500A) Processing helix chain 'U' and resid 69 through 73 Processing helix chain 'U' and resid 112 through 128 Processing helix chain 'U' and resid 198 through 212 Processing helix chain 'U' and resid 236 through 258 removed outlier: 3.511A pdb=" N TYR U 258 " --> pdb=" O VAL U 254 " (cutoff:3.500A) Processing helix chain 'U' and resid 295 through 299 Processing helix chain 'U' and resid 300 through 313 Processing helix chain 'U' and resid 313 through 322 removed outlier: 4.652A pdb=" N GLY U 319 " --> pdb=" O LYS U 315 " (cutoff:3.500A) removed outlier: 4.553A pdb=" N PHE U 320 " --> pdb=" O ALA U 316 " (cutoff:3.500A) Processing helix chain 'U' and resid 326 through 331 removed outlier: 3.564A pdb=" N ARG U 330 " --> pdb=" O ASN U 326 " (cutoff:3.500A) Processing helix chain 'U' and resid 359 through 363 Processing helix chain 'U' and resid 375 through 394 Processing helix chain 'U' and resid 422 through 433 removed outlier: 3.503A pdb=" N LYS U 432 " --> pdb=" O GLU U 428 " (cutoff:3.500A) Processing helix chain 'U' and resid 434 through 439 Processing helix chain 'U' and resid 440 through 442 No H-bonds generated for 'chain 'U' and resid 440 through 442' Processing helix chain 'U' and resid 444 through 465 removed outlier: 3.756A pdb=" N ALA U 450 " --> pdb=" O GLU U 446 " (cutoff:3.500A) removed outlier: 3.780A pdb=" N GLU U 458 " --> pdb=" O LEU U 454 " (cutoff:3.500A) removed outlier: 3.606A pdb=" N PHE U 465 " --> pdb=" O LYS U 461 " (cutoff:3.500A) Processing helix chain 'U' and resid 467 through 475 Processing helix chain 'V' and resid 11 through 21 removed outlier: 4.281A pdb=" N GLN V 15 " --> pdb=" O TYR V 11 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N LEU V 16 " --> pdb=" O LYS V 12 " (cutoff:3.500A) Processing helix chain 'V' and resid 44 through 48 removed outlier: 3.611A pdb=" N LEU V 47 " --> pdb=" O ARG V 44 " (cutoff:3.500A) Processing helix chain 'V' and resid 49 through 55 Processing helix chain 'V' and resid 69 through 73 Processing helix chain 'V' and resid 112 through 128 Processing helix chain 'V' and resid 198 through 212 Processing helix chain 'V' and resid 236 through 259 Processing helix chain 'V' and resid 295 through 299 Processing helix chain 'V' and resid 300 through 313 Processing helix chain 'V' and resid 313 through 322 removed outlier: 4.536A pdb=" N GLY V 319 " --> pdb=" O LYS V 315 " (cutoff:3.500A) removed outlier: 4.422A pdb=" N PHE V 320 " --> pdb=" O ALA V 316 " (cutoff:3.500A) Processing helix chain 'V' and resid 326 through 331 Processing helix chain 'V' and resid 359 through 363 Processing helix chain 'V' and resid 375 through 394 Processing helix chain 'V' and resid 423 through 434 Processing helix chain 'V' and resid 434 through 439 Processing helix chain 'V' and resid 440 through 442 No H-bonds generated for 'chain 'V' and resid 440 through 442' Processing helix chain 'V' and resid 444 through 464 Processing helix chain 'V' and resid 467 through 475 removed outlier: 3.680A pdb=" N TYR V 471 " --> pdb=" O HIS V 467 " (cutoff:3.500A) Processing helix chain 'W' and resid 12 through 21 Processing helix chain 'W' and resid 44 through 48 removed outlier: 3.706A pdb=" N LEU W 47 " --> pdb=" O ARG W 44 " (cutoff:3.500A) removed outlier: 3.947A pdb=" N ASP W 48 " --> pdb=" O ASP W 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 44 through 48' Processing helix chain 'W' and resid 49 through 55 Processing helix chain 'W' and resid 68 through 73 Processing helix chain 'W' and resid 112 through 128 Processing helix chain 'W' and resid 198 through 212 Processing helix chain 'W' and resid 236 through 259 Processing helix chain 'W' and resid 295 through 299 Processing helix chain 'W' and resid 300 through 313 Processing helix chain 'W' and resid 313 through 322 removed outlier: 4.616A pdb=" N GLY W 319 " --> pdb=" O LYS W 315 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N PHE W 320 " --> pdb=" O ALA W 316 " (cutoff:3.500A) Processing helix chain 'W' and resid 326 through 331 Processing helix chain 'W' and resid 359 through 363 Processing helix chain 'W' and resid 375 through 394 Processing helix chain 'W' and resid 422 through 433 removed outlier: 3.601A pdb=" N LYS W 432 " --> pdb=" O GLU W 428 " (cutoff:3.500A) Processing helix chain 'W' and resid 433 through 439 removed outlier: 4.347A pdb=" N LEU W 437 " --> pdb=" O GLY W 433 " (cutoff:3.500A) Processing helix chain 'W' and resid 440 through 442 No H-bonds generated for 'chain 'W' and resid 440 through 442' Processing helix chain 'W' and resid 444 through 464 Processing helix chain 'W' and resid 467 through 475 removed outlier: 3.733A pdb=" N TYR W 471 " --> pdb=" O HIS W 467 " (cutoff:3.500A) Processing helix chain 'X' and resid 11 through 21 removed outlier: 4.180A pdb=" N GLN X 15 " --> pdb=" O TYR X 11 " (cutoff:3.500A) Processing helix chain 'X' and resid 44 through 48 removed outlier: 3.861A pdb=" N LEU X 47 " --> pdb=" O ARG X 44 " (cutoff:3.500A) removed outlier: 4.396A pdb=" N ASP X 48 " --> pdb=" O ASP X 45 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 44 through 48' Processing helix chain 'X' and resid 49 through 55 Processing helix chain 'X' and resid 69 through 73 Processing helix chain 'X' and resid 112 through 128 removed outlier: 3.555A pdb=" N GLY X 128 " --> pdb=" O LEU X 124 " (cutoff:3.500A) Processing helix chain 'X' and resid 198 through 212 Processing helix chain 'X' and resid 236 through 259 Processing helix chain 'X' and resid 295 through 299 Processing helix chain 'X' and resid 300 through 322 removed outlier: 5.048A pdb=" N LYS X 315 " --> pdb=" O ILE X 311 " (cutoff:3.500A) removed outlier: 5.871A pdb=" N ALA X 316 " --> pdb=" O LYS X 312 " (cutoff:3.500A) removed outlier: 4.772A pdb=" N GLY X 319 " --> pdb=" O LYS X 315 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N PHE X 320 " --> pdb=" O ALA X 316 " (cutoff:3.500A) Processing helix chain 'X' and resid 324 through 331 removed outlier: 3.902A pdb=" N TYR X 328 " --> pdb=" O SER X 324 " (cutoff:3.500A) Processing helix chain 'X' and resid 359 through 363 Processing helix chain 'X' and resid 375 through 394 Processing helix chain 'X' and resid 422 through 433 removed outlier: 3.584A pdb=" N GLU X 428 " --> pdb=" O LYS X 424 " (cutoff:3.500A) Processing helix chain 'X' and resid 434 through 439 Processing helix chain 'X' and resid 440 through 442 No H-bonds generated for 'chain 'X' and resid 440 through 442' Processing helix chain 'X' and resid 444 through 465 removed outlier: 3.768A pdb=" N PHE X 465 " --> pdb=" O LYS X 461 " (cutoff:3.500A) Processing helix chain 'X' and resid 467 through 475 removed outlier: 3.819A pdb=" N TYR X 471 " --> pdb=" O HIS X 467 " (cutoff:3.500A) Processing helix chain 'Y' and resid 11 through 21 removed outlier: 4.050A pdb=" N GLN Y 15 " --> pdb=" O TYR Y 11 " (cutoff:3.500A) Processing helix chain 'Y' and resid 44 through 47 removed outlier: 3.858A pdb=" N LEU Y 47 " --> pdb=" O ARG Y 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 44 through 47' Processing helix chain 'Y' and resid 48 through 55 removed outlier: 4.117A pdb=" N PHE Y 52 " --> pdb=" O ASP Y 48 " (cutoff:3.500A) Processing helix chain 'Y' and resid 63 through 67 removed outlier: 3.867A pdb=" N LYS Y 67 " --> pdb=" O ALA Y 64 " (cutoff:3.500A) Processing helix chain 'Y' and resid 69 through 73 Processing helix chain 'Y' and resid 112 through 128 removed outlier: 3.600A pdb=" N GLY Y 128 " --> pdb=" O LEU Y 124 " (cutoff:3.500A) Processing helix chain 'Y' and resid 198 through 212 Processing helix chain 'Y' and resid 237 through 259 Processing helix chain 'Y' and resid 295 through 299 Processing helix chain 'Y' and resid 300 through 313 Processing helix chain 'Y' and resid 313 through 322 removed outlier: 4.367A pdb=" N GLY Y 319 " --> pdb=" O LYS Y 315 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N PHE Y 320 " --> pdb=" O ALA Y 316 " (cutoff:3.500A) Processing helix chain 'Y' and resid 326 through 331 Processing helix chain 'Y' and resid 359 through 363 Processing helix chain 'Y' and resid 375 through 394 Processing helix chain 'Y' and resid 422 through 434 Processing helix chain 'Y' and resid 434 through 439 Processing helix chain 'Y' and resid 440 through 442 No H-bonds generated for 'chain 'Y' and resid 440 through 442' Processing helix chain 'Y' and resid 444 through 464 removed outlier: 3.846A pdb=" N GLU Y 458 " --> pdb=" O LEU Y 454 " (cutoff:3.500A) Processing helix chain 'Y' and resid 467 through 475 removed outlier: 3.757A pdb=" N TYR Y 471 " --> pdb=" O HIS Y 467 " (cutoff:3.500A) Processing helix chain 'Z' and resid 11 through 21 removed outlier: 3.682A pdb=" N GLN Z 15 " --> pdb=" O TYR Z 11 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N LYS Z 18 " --> pdb=" O HIS Z 14 " (cutoff:3.500A) Processing helix chain 'Z' and resid 44 through 47 removed outlier: 3.834A pdb=" N LEU Z 47 " --> pdb=" O ARG Z 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 44 through 47' Processing helix chain 'Z' and resid 48 through 55 removed outlier: 4.183A pdb=" N PHE Z 52 " --> pdb=" O ASP Z 48 " (cutoff:3.500A) Processing helix chain 'Z' and resid 69 through 73 Processing helix chain 'Z' and resid 112 through 128 Processing helix chain 'Z' and resid 198 through 212 Processing helix chain 'Z' and resid 236 through 259 Processing helix chain 'Z' and resid 295 through 299 Processing helix chain 'Z' and resid 300 through 322 removed outlier: 5.038A pdb=" N LYS Z 315 " --> pdb=" O ILE Z 311 " (cutoff:3.500A) removed outlier: 5.944A pdb=" N ALA Z 316 " --> pdb=" O LYS Z 312 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N GLY Z 319 " --> pdb=" O LYS Z 315 " (cutoff:3.500A) removed outlier: 4.514A pdb=" N PHE Z 320 " --> pdb=" O ALA Z 316 " (cutoff:3.500A) Processing helix chain 'Z' and resid 324 through 330 removed outlier: 3.811A pdb=" N TYR Z 328 " --> pdb=" O SER Z 324 " (cutoff:3.500A) Processing helix chain 'Z' and resid 359 through 363 Processing helix chain 'Z' and resid 375 through 394 Processing helix chain 'Z' and resid 422 through 433 Processing helix chain 'Z' and resid 434 through 439 Processing helix chain 'Z' and resid 440 through 442 No H-bonds generated for 'chain 'Z' and resid 440 through 442' Processing helix chain 'Z' and resid 444 through 464 removed outlier: 3.891A pdb=" N GLU Z 458 " --> pdb=" O LEU Z 454 " (cutoff:3.500A) Processing helix chain 'Z' and resid 467 through 475 removed outlier: 3.738A pdb=" N TYR Z 471 " --> pdb=" O HIS Z 467 " (cutoff:3.500A) Processing helix chain 'a' and resid 11 through 21 removed outlier: 4.161A pdb=" N GLN a 15 " --> pdb=" O TYR a 11 " (cutoff:3.500A) Processing helix chain 'a' and resid 44 through 47 removed outlier: 3.858A pdb=" N LEU a 47 " --> pdb=" O ARG a 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 44 through 47' Processing helix chain 'a' and resid 48 through 55 removed outlier: 4.237A pdb=" N PHE a 52 " --> pdb=" O ASP a 48 " (cutoff:3.500A) Processing helix chain 'a' and resid 68 through 73 Processing helix chain 'a' and resid 112 through 128 Processing helix chain 'a' and resid 198 through 212 Processing helix chain 'a' and resid 236 through 259 Processing helix chain 'a' and resid 295 through 299 Processing helix chain 'a' and resid 300 through 322 removed outlier: 5.202A pdb=" N LYS a 315 " --> pdb=" O ILE a 311 " (cutoff:3.500A) removed outlier: 6.028A pdb=" N ALA a 316 " --> pdb=" O LYS a 312 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N ASN a 318 " --> pdb=" O GLY a 314 " (cutoff:3.500A) removed outlier: 4.536A pdb=" N GLY a 319 " --> pdb=" O LYS a 315 " (cutoff:3.500A) removed outlier: 4.442A pdb=" N PHE a 320 " --> pdb=" O ALA a 316 " (cutoff:3.500A) Processing helix chain 'a' and resid 324 through 330 removed outlier: 3.927A pdb=" N TYR a 328 " --> pdb=" O SER a 324 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N LYS a 329 " --> pdb=" O THR a 325 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ARG a 330 " --> pdb=" O ASN a 326 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 324 through 330' Processing helix chain 'a' and resid 359 through 363 Processing helix chain 'a' and resid 375 through 394 Processing helix chain 'a' and resid 422 through 434 Processing helix chain 'a' and resid 434 through 439 removed outlier: 3.509A pdb=" N LYS a 439 " --> pdb=" O ALA a 435 " (cutoff:3.500A) Processing helix chain 'a' and resid 440 through 442 No H-bonds generated for 'chain 'a' and resid 440 through 442' Processing helix chain 'a' and resid 444 through 464 removed outlier: 3.714A pdb=" N GLU a 458 " --> pdb=" O LEU a 454 " (cutoff:3.500A) Processing helix chain 'a' and resid 467 through 475 removed outlier: 3.744A pdb=" N TYR a 471 " --> pdb=" O HIS a 467 " (cutoff:3.500A) Processing helix chain 'b' and resid 11 through 21 removed outlier: 4.165A pdb=" N GLN b 15 " --> pdb=" O TYR b 11 " (cutoff:3.500A) Processing helix chain 'b' and resid 44 through 47 removed outlier: 3.881A pdb=" N LEU b 47 " --> pdb=" O ARG b 44 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 44 through 47' Processing helix chain 'b' and resid 48 through 55 removed outlier: 4.214A pdb=" N PHE b 52 " --> pdb=" O ASP b 48 " (cutoff:3.500A) Processing helix chain 'b' and resid 69 through 73 removed outlier: 3.929A pdb=" N ASP b 73 " --> pdb=" O GLU b 70 " (cutoff:3.500A) Processing helix chain 'b' and resid 112 through 128 Processing helix chain 'b' and resid 198 through 211 removed outlier: 3.742A pdb=" N MET b 211 " --> pdb=" O ALA b 207 " (cutoff:3.500A) Processing helix chain 'b' and resid 236 through 259 Processing helix chain 'b' and resid 295 through 299 Processing helix chain 'b' and resid 300 through 313 Processing helix chain 'b' and resid 313 through 322 removed outlier: 4.622A pdb=" N GLY b 319 " --> pdb=" O LYS b 315 " (cutoff:3.500A) removed outlier: 4.508A pdb=" N PHE b 320 " --> pdb=" O ALA b 316 " (cutoff:3.500A) Processing helix chain 'b' and resid 326 through 331 removed outlier: 3.503A pdb=" N ARG b 330 " --> pdb=" O ASN b 326 " (cutoff:3.500A) Processing helix chain 'b' and resid 359 through 363 Processing helix chain 'b' and resid 375 through 394 Processing helix chain 'b' and resid 422 through 433 Processing helix chain 'b' and resid 434 through 439 Processing helix chain 'b' and resid 440 through 442 No H-bonds generated for 'chain 'b' and resid 440 through 442' Processing helix chain 'b' and resid 444 through 464 Processing helix chain 'b' and resid 467 through 475 removed outlier: 3.819A pdb=" N TYR b 471 " --> pdb=" O HIS b 467 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 36 through 42 removed outlier: 5.680A pdb=" N THR A 30 " --> pdb=" O CYS A 98 " (cutoff:3.500A) removed outlier: 8.040A pdb=" N ILE A 100 " --> pdb=" O THR A 30 " (cutoff:3.500A) removed outlier: 11.329A pdb=" N THR A 93 " --> pdb=" O ALA A 83 " (cutoff:3.500A) removed outlier: 9.885A pdb=" N ALA A 83 " --> pdb=" O THR A 93 " (cutoff:3.500A) removed outlier: 10.535A pdb=" N ILE A 95 " --> pdb=" O SER A 81 " (cutoff:3.500A) removed outlier: 8.345A pdb=" N SER A 81 " --> pdb=" O ILE A 95 " (cutoff:3.500A) removed outlier: 4.724A pdb=" N VAL A 97 " --> pdb=" O ASP A 79 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 132 through 144 WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 132 through 144 current: chain 'A' and resid 227 through 232 WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 227 through 232 current: chain 'A' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'A' and resid 288 through 289 current: chain 'A' and resid 350 through 353 Processing sheet with id=AA3, first strand: chain 'A' and resid 146 through 152 Processing sheet with id=AA4, first strand: chain 'B' and resid 36 through 42 removed outlier: 6.718A pdb=" N TRP B 24 " --> pdb=" O LEU B 94 " (cutoff:3.500A) removed outlier: 8.089A pdb=" N LEU B 96 " --> pdb=" O TRP B 24 " (cutoff:3.500A) removed outlier: 6.221A pdb=" N ASP B 26 " --> pdb=" O LEU B 96 " (cutoff:3.500A) removed outlier: 7.280A pdb=" N CYS B 98 " --> pdb=" O ASP B 26 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N ARG B 28 " --> pdb=" O CYS B 98 " (cutoff:3.500A) removed outlier: 8.083A pdb=" N ILE B 100 " --> pdb=" O ARG B 28 " (cutoff:3.500A) removed outlier: 10.399A pdb=" N THR B 30 " --> pdb=" O ILE B 100 " (cutoff:3.500A) removed outlier: 11.450A pdb=" N THR B 93 " --> pdb=" O ALA B 83 " (cutoff:3.500A) removed outlier: 10.044A pdb=" N ALA B 83 " --> pdb=" O THR B 93 " (cutoff:3.500A) removed outlier: 10.439A pdb=" N ILE B 95 " --> pdb=" O SER B 81 " (cutoff:3.500A) removed outlier: 8.240A pdb=" N SER B 81 " --> pdb=" O ILE B 95 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N VAL B 97 " --> pdb=" O ASP B 79 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'B' and resid 132 through 144 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 132 through 144 current: chain 'B' and resid 227 through 232 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 227 through 232 current: chain 'B' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 288 through 289 current: chain 'B' and resid 350 through 353 Processing sheet with id=AA6, first strand: chain 'B' and resid 146 through 152 Processing sheet with id=AA7, first strand: chain 'C' and resid 36 through 42 removed outlier: 5.637A pdb=" N THR C 30 " --> pdb=" O CYS C 98 " (cutoff:3.500A) removed outlier: 8.154A pdb=" N ILE C 100 " --> pdb=" O THR C 30 " (cutoff:3.500A) removed outlier: 11.402A pdb=" N THR C 93 " --> pdb=" O ALA C 83 " (cutoff:3.500A) removed outlier: 9.951A pdb=" N ALA C 83 " --> pdb=" O THR C 93 " (cutoff:3.500A) removed outlier: 10.524A pdb=" N ILE C 95 " --> pdb=" O SER C 81 " (cutoff:3.500A) removed outlier: 8.313A pdb=" N SER C 81 " --> pdb=" O ILE C 95 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N VAL C 97 " --> pdb=" O ASP C 79 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'C' and resid 132 through 138 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 235 through 236 current: chain 'C' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 288 through 289 current: chain 'C' and resid 350 through 353 Processing sheet with id=AA9, first strand: chain 'C' and resid 215 through 220 removed outlier: 3.944A pdb=" N VAL C 217 " --> pdb=" O GLY C 231 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N GLU C 229 " --> pdb=" O HIS C 219 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'C' and resid 146 through 152 Processing sheet with id=AB2, first strand: chain 'D' and resid 36 through 42 removed outlier: 3.609A pdb=" N PHE D 29 " --> pdb=" O GLN D 37 " (cutoff:3.500A) removed outlier: 6.649A pdb=" N TRP D 24 " --> pdb=" O LEU D 94 " (cutoff:3.500A) removed outlier: 8.033A pdb=" N LEU D 96 " --> pdb=" O TRP D 24 " (cutoff:3.500A) removed outlier: 6.147A pdb=" N ASP D 26 " --> pdb=" O LEU D 96 " (cutoff:3.500A) removed outlier: 7.178A pdb=" N CYS D 98 " --> pdb=" O ASP D 26 " (cutoff:3.500A) removed outlier: 6.387A pdb=" N ARG D 28 " --> pdb=" O CYS D 98 " (cutoff:3.500A) removed outlier: 8.012A pdb=" N ILE D 100 " --> pdb=" O ARG D 28 " (cutoff:3.500A) removed outlier: 10.437A pdb=" N THR D 30 " --> pdb=" O ILE D 100 " (cutoff:3.500A) removed outlier: 11.346A pdb=" N THR D 93 " --> pdb=" O ALA D 83 " (cutoff:3.500A) removed outlier: 9.921A pdb=" N ALA D 83 " --> pdb=" O THR D 93 " (cutoff:3.500A) removed outlier: 10.351A pdb=" N ILE D 95 " --> pdb=" O SER D 81 " (cutoff:3.500A) removed outlier: 8.229A pdb=" N SER D 81 " --> pdb=" O ILE D 95 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N VAL D 97 " --> pdb=" O ASP D 79 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'D' and resid 132 through 144 WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 132 through 144 current: chain 'D' and resid 227 through 232 WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 227 through 232 current: chain 'D' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 288 through 289 current: chain 'D' and resid 350 through 353 Processing sheet with id=AB4, first strand: chain 'D' and resid 146 through 152 Processing sheet with id=AB5, first strand: chain 'E' and resid 36 through 42 removed outlier: 6.699A pdb=" N TRP E 24 " --> pdb=" O LEU E 94 " (cutoff:3.500A) removed outlier: 8.040A pdb=" N LEU E 96 " --> pdb=" O TRP E 24 " (cutoff:3.500A) removed outlier: 6.134A pdb=" N ASP E 26 " --> pdb=" O LEU E 96 " (cutoff:3.500A) removed outlier: 7.197A pdb=" N CYS E 98 " --> pdb=" O ASP E 26 " (cutoff:3.500A) removed outlier: 6.363A pdb=" N ARG E 28 " --> pdb=" O CYS E 98 " (cutoff:3.500A) removed outlier: 8.073A pdb=" N ILE E 100 " --> pdb=" O ARG E 28 " (cutoff:3.500A) removed outlier: 10.575A pdb=" N THR E 30 " --> pdb=" O ILE E 100 " (cutoff:3.500A) removed outlier: 11.426A pdb=" N THR E 93 " --> pdb=" O ALA E 83 " (cutoff:3.500A) removed outlier: 9.984A pdb=" N ALA E 83 " --> pdb=" O THR E 93 " (cutoff:3.500A) removed outlier: 10.363A pdb=" N ILE E 95 " --> pdb=" O SER E 81 " (cutoff:3.500A) removed outlier: 8.220A pdb=" N SER E 81 " --> pdb=" O ILE E 95 " (cutoff:3.500A) removed outlier: 4.749A pdb=" N VAL E 97 " --> pdb=" O ASP E 79 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'E' and resid 132 through 144 WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 132 through 144 current: chain 'E' and resid 227 through 232 WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 227 through 232 current: chain 'E' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 288 through 289 current: chain 'E' and resid 350 through 353 Processing sheet with id=AB7, first strand: chain 'E' and resid 146 through 152 Processing sheet with id=AB8, first strand: chain 'F' and resid 36 through 42 removed outlier: 6.674A pdb=" N TRP F 24 " --> pdb=" O LEU F 94 " (cutoff:3.500A) removed outlier: 8.024A pdb=" N LEU F 96 " --> pdb=" O TRP F 24 " (cutoff:3.500A) removed outlier: 6.244A pdb=" N ASP F 26 " --> pdb=" O LEU F 96 " (cutoff:3.500A) removed outlier: 7.256A pdb=" N CYS F 98 " --> pdb=" O ASP F 26 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N ARG F 28 " --> pdb=" O CYS F 98 " (cutoff:3.500A) removed outlier: 8.083A pdb=" N ILE F 100 " --> pdb=" O ARG F 28 " (cutoff:3.500A) removed outlier: 10.593A pdb=" N THR F 30 " --> pdb=" O ILE F 100 " (cutoff:3.500A) removed outlier: 11.469A pdb=" N THR F 93 " --> pdb=" O ALA F 83 " (cutoff:3.500A) removed outlier: 10.064A pdb=" N ALA F 83 " --> pdb=" O THR F 93 " (cutoff:3.500A) removed outlier: 10.486A pdb=" N ILE F 95 " --> pdb=" O SER F 81 " (cutoff:3.500A) removed outlier: 8.276A pdb=" N SER F 81 " --> pdb=" O ILE F 95 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N VAL F 97 " --> pdb=" O ASP F 79 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'F' and resid 132 through 144 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 132 through 144 current: chain 'F' and resid 227 through 232 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 227 through 232 current: chain 'F' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 288 through 289 current: chain 'F' and resid 350 through 353 Processing sheet with id=AC1, first strand: chain 'F' and resid 146 through 152 Processing sheet with id=AC2, first strand: chain 'G' and resid 36 through 42 removed outlier: 5.561A pdb=" N THR G 30 " --> pdb=" O CYS G 98 " (cutoff:3.500A) removed outlier: 7.945A pdb=" N ILE G 100 " --> pdb=" O THR G 30 " (cutoff:3.500A) removed outlier: 11.309A pdb=" N THR G 93 " --> pdb=" O ALA G 83 " (cutoff:3.500A) removed outlier: 9.903A pdb=" N ALA G 83 " --> pdb=" O THR G 93 " (cutoff:3.500A) removed outlier: 10.427A pdb=" N ILE G 95 " --> pdb=" O SER G 81 " (cutoff:3.500A) removed outlier: 8.306A pdb=" N SER G 81 " --> pdb=" O ILE G 95 " (cutoff:3.500A) removed outlier: 4.614A pdb=" N VAL G 97 " --> pdb=" O ASP G 79 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'G' and resid 132 through 144 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 132 through 144 current: chain 'G' and resid 227 through 232 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 227 through 232 current: chain 'G' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 288 through 289 current: chain 'G' and resid 350 through 353 Processing sheet with id=AC4, first strand: chain 'G' and resid 146 through 152 Processing sheet with id=AC5, first strand: chain 'H' and resid 36 through 42 removed outlier: 6.684A pdb=" N TRP H 24 " --> pdb=" O LEU H 94 " (cutoff:3.500A) removed outlier: 8.058A pdb=" N LEU H 96 " --> pdb=" O TRP H 24 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N ASP H 26 " --> pdb=" O LEU H 96 " (cutoff:3.500A) removed outlier: 7.211A pdb=" N CYS H 98 " --> pdb=" O ASP H 26 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N ARG H 28 " --> pdb=" O CYS H 98 " (cutoff:3.500A) removed outlier: 8.021A pdb=" N ILE H 100 " --> pdb=" O ARG H 28 " (cutoff:3.500A) removed outlier: 10.364A pdb=" N THR H 30 " --> pdb=" O ILE H 100 " (cutoff:3.500A) removed outlier: 5.260A pdb=" N VAL H 97 " --> pdb=" O THR H 82 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N THR H 82 " --> pdb=" O VAL H 97 " (cutoff:3.500A) removed outlier: 11.658A pdb=" N ASP H 99 " --> pdb=" O ASP H 80 " (cutoff:3.500A) removed outlier: 10.649A pdb=" N ASP H 80 " --> pdb=" O ASP H 99 " (cutoff:3.500A) removed outlier: 10.116A pdb=" N ILE H 101 " --> pdb=" O PRO H 78 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'H' and resid 132 through 144 WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 132 through 144 current: chain 'H' and resid 227 through 232 WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 227 through 232 current: chain 'H' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 288 through 289 current: chain 'H' and resid 350 through 353 Processing sheet with id=AC7, first strand: chain 'I' and resid 36 through 42 removed outlier: 5.760A pdb=" N THR I 30 " --> pdb=" O CYS I 98 " (cutoff:3.500A) removed outlier: 8.137A pdb=" N ILE I 100 " --> pdb=" O THR I 30 " (cutoff:3.500A) removed outlier: 11.311A pdb=" N THR I 93 " --> pdb=" O ALA I 83 " (cutoff:3.500A) removed outlier: 9.900A pdb=" N ALA I 83 " --> pdb=" O THR I 93 " (cutoff:3.500A) removed outlier: 10.536A pdb=" N ILE I 95 " --> pdb=" O SER I 81 " (cutoff:3.500A) removed outlier: 8.336A pdb=" N SER I 81 " --> pdb=" O ILE I 95 " (cutoff:3.500A) removed outlier: 4.659A pdb=" N VAL I 97 " --> pdb=" O ASP I 79 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'I' and resid 132 through 144 WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 132 through 144 current: chain 'I' and resid 227 through 232 WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 227 through 232 current: chain 'I' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 288 through 289 current: chain 'I' and resid 350 through 353 Processing sheet with id=AC9, first strand: chain 'J' and resid 36 through 42 removed outlier: 6.671A pdb=" N TRP J 24 " --> pdb=" O LEU J 94 " (cutoff:3.500A) removed outlier: 7.990A pdb=" N LEU J 96 " --> pdb=" O TRP J 24 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N ASP J 26 " --> pdb=" O LEU J 96 " (cutoff:3.500A) removed outlier: 7.253A pdb=" N CYS J 98 " --> pdb=" O ASP J 26 " (cutoff:3.500A) removed outlier: 6.427A pdb=" N ARG J 28 " --> pdb=" O CYS J 98 " (cutoff:3.500A) removed outlier: 8.090A pdb=" N ILE J 100 " --> pdb=" O ARG J 28 " (cutoff:3.500A) removed outlier: 10.425A pdb=" N THR J 30 " --> pdb=" O ILE J 100 " (cutoff:3.500A) removed outlier: 5.090A pdb=" N VAL J 97 " --> pdb=" O THR J 82 " (cutoff:3.500A) removed outlier: 6.468A pdb=" N THR J 82 " --> pdb=" O VAL J 97 " (cutoff:3.500A) removed outlier: 11.517A pdb=" N ASP J 99 " --> pdb=" O ASP J 80 " (cutoff:3.500A) removed outlier: 10.587A pdb=" N ASP J 80 " --> pdb=" O ASP J 99 " (cutoff:3.500A) removed outlier: 10.019A pdb=" N ILE J 101 " --> pdb=" O PRO J 78 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'J' and resid 132 through 144 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 132 through 144 current: chain 'J' and resid 227 through 232 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 227 through 232 current: chain 'J' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 288 through 289 current: chain 'J' and resid 350 through 353 Processing sheet with id=AD2, first strand: chain 'K' and resid 24 through 30 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 36 through 42 current: chain 'K' and resid 74 through 85 removed outlier: 4.586A pdb=" N VAL K 97 " --> pdb=" O ASP K 79 " (cutoff:3.500A) removed outlier: 8.355A pdb=" N SER K 81 " --> pdb=" O ILE K 95 " (cutoff:3.500A) removed outlier: 10.476A pdb=" N ILE K 95 " --> pdb=" O SER K 81 " (cutoff:3.500A) removed outlier: 10.020A pdb=" N ALA K 83 " --> pdb=" O THR K 93 " (cutoff:3.500A) removed outlier: 11.475A pdb=" N THR K 93 " --> pdb=" O ALA K 83 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLN K 107 " --> pdb=" O GLU K 102 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'K' and resid 132 through 138 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 235 through 236 current: chain 'K' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 288 through 289 current: chain 'K' and resid 350 through 353 Processing sheet with id=AD4, first strand: chain 'K' and resid 215 through 220 removed outlier: 3.799A pdb=" N VAL K 217 " --> pdb=" O GLY K 231 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'L' and resid 36 through 42 removed outlier: 6.672A pdb=" N TRP L 24 " --> pdb=" O LEU L 94 " (cutoff:3.500A) removed outlier: 8.036A pdb=" N LEU L 96 " --> pdb=" O TRP L 24 " (cutoff:3.500A) removed outlier: 6.232A pdb=" N ASP L 26 " --> pdb=" O LEU L 96 " (cutoff:3.500A) removed outlier: 7.295A pdb=" N CYS L 98 " --> pdb=" O ASP L 26 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N ARG L 28 " --> pdb=" O CYS L 98 " (cutoff:3.500A) removed outlier: 8.149A pdb=" N ILE L 100 " --> pdb=" O ARG L 28 " (cutoff:3.500A) removed outlier: 10.458A pdb=" N THR L 30 " --> pdb=" O ILE L 100 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N VAL L 97 " --> pdb=" O THR L 82 " (cutoff:3.500A) removed outlier: 6.444A pdb=" N THR L 82 " --> pdb=" O VAL L 97 " (cutoff:3.500A) removed outlier: 11.617A pdb=" N ASP L 99 " --> pdb=" O ASP L 80 " (cutoff:3.500A) removed outlier: 10.654A pdb=" N ASP L 80 " --> pdb=" O ASP L 99 " (cutoff:3.500A) removed outlier: 10.041A pdb=" N ILE L 101 " --> pdb=" O PRO L 78 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'L' and resid 132 through 144 WARNING: can't find start of bonding for strands! previous: chain 'L' and resid 132 through 144 current: chain 'L' and resid 227 through 232 WARNING: can't find start of bonding for strands! previous: chain 'L' and resid 227 through 232 current: chain 'L' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'L' and resid 288 through 289 current: chain 'L' and resid 350 through 353 Processing sheet with id=AD7, first strand: chain 'M' and resid 36 through 42 removed outlier: 6.707A pdb=" N TRP M 24 " --> pdb=" O LEU M 94 " (cutoff:3.500A) removed outlier: 8.001A pdb=" N LEU M 96 " --> pdb=" O TRP M 24 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N ASP M 26 " --> pdb=" O LEU M 96 " (cutoff:3.500A) removed outlier: 7.238A pdb=" N CYS M 98 " --> pdb=" O ASP M 26 " (cutoff:3.500A) removed outlier: 6.443A pdb=" N ARG M 28 " --> pdb=" O CYS M 98 " (cutoff:3.500A) removed outlier: 8.116A pdb=" N ILE M 100 " --> pdb=" O ARG M 28 " (cutoff:3.500A) removed outlier: 10.528A pdb=" N THR M 30 " --> pdb=" O ILE M 100 " (cutoff:3.500A) removed outlier: 5.135A pdb=" N VAL M 97 " --> pdb=" O THR M 82 " (cutoff:3.500A) removed outlier: 6.580A pdb=" N THR M 82 " --> pdb=" O VAL M 97 " (cutoff:3.500A) removed outlier: 11.568A pdb=" N ASP M 99 " --> pdb=" O ASP M 80 " (cutoff:3.500A) removed outlier: 10.549A pdb=" N ASP M 80 " --> pdb=" O ASP M 99 " (cutoff:3.500A) removed outlier: 10.068A pdb=" N ILE M 101 " --> pdb=" O PRO M 78 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'M' and resid 132 through 144 WARNING: can't find start of bonding for strands! previous: chain 'M' and resid 132 through 144 current: chain 'M' and resid 227 through 232 WARNING: can't find start of bonding for strands! previous: chain 'M' and resid 227 through 232 current: chain 'M' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'M' and resid 288 through 289 current: chain 'M' and resid 350 through 353 Processing sheet with id=AD9, first strand: chain 'N' and resid 24 through 30 WARNING: can't find start of bonding for strands! previous: chain 'N' and resid 36 through 42 current: chain 'N' and resid 74 through 85 removed outlier: 4.639A pdb=" N VAL N 97 " --> pdb=" O ASP N 79 " (cutoff:3.500A) removed outlier: 8.297A pdb=" N SER N 81 " --> pdb=" O ILE N 95 " (cutoff:3.500A) removed outlier: 10.346A pdb=" N ILE N 95 " --> pdb=" O SER N 81 " (cutoff:3.500A) removed outlier: 9.864A pdb=" N ALA N 83 " --> pdb=" O THR N 93 " (cutoff:3.500A) removed outlier: 11.322A pdb=" N THR N 93 " --> pdb=" O ALA N 83 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N GLN N 107 " --> pdb=" O GLU N 102 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'N' and resid 132 through 144 WARNING: can't find start of bonding for strands! previous: chain 'N' and resid 132 through 144 current: chain 'N' and resid 227 through 232 WARNING: can't find start of bonding for strands! previous: chain 'N' and resid 227 through 232 current: chain 'N' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'N' and resid 288 through 289 current: chain 'N' and resid 350 through 353 Processing sheet with id=AE2, first strand: chain 'O' and resid 36 through 42 removed outlier: 5.637A pdb=" N THR O 30 " --> pdb=" O CYS O 98 " (cutoff:3.500A) removed outlier: 7.918A pdb=" N ILE O 100 " --> pdb=" O THR O 30 " (cutoff:3.500A) removed outlier: 11.382A pdb=" N THR O 93 " --> pdb=" O ALA O 83 " (cutoff:3.500A) removed outlier: 9.957A pdb=" N ALA O 83 " --> pdb=" O THR O 93 " (cutoff:3.500A) removed outlier: 10.610A pdb=" N ILE O 95 " --> pdb=" O SER O 81 " (cutoff:3.500A) removed outlier: 8.344A pdb=" N SER O 81 " --> pdb=" O ILE O 95 " (cutoff:3.500A) removed outlier: 4.733A pdb=" N VAL O 97 " --> pdb=" O ASP O 79 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'O' and resid 132 through 138 removed outlier: 3.826A pdb=" N HIS O 278 " --> pdb=" O GLU O 138 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'O' and resid 288 through 289 current: chain 'O' and resid 350 through 353 Processing sheet with id=AE4, first strand: chain 'O' and resid 215 through 220 removed outlier: 4.078A pdb=" N VAL O 217 " --> pdb=" O GLY O 231 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'O' and resid 146 through 152 Processing sheet with id=AE6, first strand: chain 'P' and resid 24 through 30 WARNING: can't find start of bonding for strands! previous: chain 'P' and resid 36 through 42 current: chain 'P' and resid 74 through 85 removed outlier: 4.680A pdb=" N VAL P 97 " --> pdb=" O ASP P 79 " (cutoff:3.500A) removed outlier: 8.262A pdb=" N SER P 81 " --> pdb=" O ILE P 95 " (cutoff:3.500A) removed outlier: 10.582A pdb=" N ILE P 95 " --> pdb=" O SER P 81 " (cutoff:3.500A) removed outlier: 9.869A pdb=" N ALA P 83 " --> pdb=" O THR P 93 " (cutoff:3.500A) removed outlier: 11.269A pdb=" N THR P 93 " --> pdb=" O ALA P 83 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N GLN P 107 " --> pdb=" O GLU P 102 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'P' and resid 132 through 138 removed outlier: 3.977A pdb=" N HIS P 278 " --> pdb=" O GLU P 138 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'P' and resid 288 through 289 current: chain 'P' and resid 350 through 353 Processing sheet with id=AE8, first strand: chain 'P' and resid 215 through 220 removed outlier: 4.567A pdb=" N VAL P 217 " --> pdb=" O GLY P 231 " (cutoff:3.500A) removed outlier: 3.803A pdb=" N GLU P 229 " --> pdb=" O HIS P 219 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'P' and resid 146 through 152 Processing sheet with id=AF1, first strand: chain 'Q' and resid 36 through 42 removed outlier: 5.724A pdb=" N THR Q 30 " --> pdb=" O CYS Q 98 " (cutoff:3.500A) removed outlier: 8.005A pdb=" N ILE Q 100 " --> pdb=" O THR Q 30 " (cutoff:3.500A) removed outlier: 11.302A pdb=" N THR Q 93 " --> pdb=" O ALA Q 83 " (cutoff:3.500A) removed outlier: 9.891A pdb=" N ALA Q 83 " --> pdb=" O THR Q 93 " (cutoff:3.500A) removed outlier: 10.560A pdb=" N ILE Q 95 " --> pdb=" O SER Q 81 " (cutoff:3.500A) removed outlier: 8.298A pdb=" N SER Q 81 " --> pdb=" O ILE Q 95 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N VAL Q 97 " --> pdb=" O ASP Q 79 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'Q' and resid 132 through 144 WARNING: can't find start of bonding for strands! previous: chain 'Q' and resid 132 through 144 current: chain 'Q' and resid 227 through 232 WARNING: can't find start of bonding for strands! previous: chain 'Q' and resid 227 through 232 current: chain 'Q' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'Q' and resid 288 through 289 current: chain 'Q' and resid 350 through 353 Processing sheet with id=AF3, first strand: chain 'Q' and resid 146 through 152 Processing sheet with id=AF4, first strand: chain 'R' and resid 36 through 42 removed outlier: 5.636A pdb=" N THR R 30 " --> pdb=" O CYS R 98 " (cutoff:3.500A) removed outlier: 7.889A pdb=" N ILE R 100 " --> pdb=" O THR R 30 " (cutoff:3.500A) removed outlier: 11.297A pdb=" N THR R 93 " --> pdb=" O ALA R 83 " (cutoff:3.500A) removed outlier: 9.881A pdb=" N ALA R 83 " --> pdb=" O THR R 93 " (cutoff:3.500A) removed outlier: 10.690A pdb=" N ILE R 95 " --> pdb=" O SER R 81 " (cutoff:3.500A) removed outlier: 8.309A pdb=" N SER R 81 " --> pdb=" O ILE R 95 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N VAL R 97 " --> pdb=" O ASP R 79 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'R' and resid 132 through 144 WARNING: can't find start of bonding for strands! previous: chain 'R' and resid 132 through 144 current: chain 'R' and resid 227 through 232 WARNING: can't find start of bonding for strands! previous: chain 'R' and resid 227 through 232 current: chain 'R' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'R' and resid 288 through 289 current: chain 'R' and resid 350 through 353 Processing sheet with id=AF6, first strand: chain 'R' and resid 146 through 152 Processing sheet with id=AF7, first strand: chain 'S' and resid 36 through 42 removed outlier: 6.666A pdb=" N TRP S 24 " --> pdb=" O LEU S 94 " (cutoff:3.500A) removed outlier: 8.094A pdb=" N LEU S 96 " --> pdb=" O TRP S 24 " (cutoff:3.500A) removed outlier: 6.207A pdb=" N ASP S 26 " --> pdb=" O LEU S 96 " (cutoff:3.500A) removed outlier: 7.201A pdb=" N CYS S 98 " --> pdb=" O ASP S 26 " (cutoff:3.500A) removed outlier: 6.373A pdb=" N ARG S 28 " --> pdb=" O CYS S 98 " (cutoff:3.500A) removed outlier: 8.105A pdb=" N ILE S 100 " --> pdb=" O ARG S 28 " (cutoff:3.500A) removed outlier: 10.784A pdb=" N THR S 30 " --> pdb=" O ILE S 100 " (cutoff:3.500A) removed outlier: 11.440A pdb=" N THR S 93 " --> pdb=" O ALA S 83 " (cutoff:3.500A) removed outlier: 10.003A pdb=" N ALA S 83 " --> pdb=" O THR S 93 " (cutoff:3.500A) removed outlier: 10.446A pdb=" N ILE S 95 " --> pdb=" O SER S 81 " (cutoff:3.500A) removed outlier: 8.203A pdb=" N SER S 81 " --> pdb=" O ILE S 95 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N VAL S 97 " --> pdb=" O ASP S 79 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'S' and resid 132 through 138 WARNING: can't find start of bonding for strands! previous: chain 'S' and resid 235 through 236 current: chain 'S' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'S' and resid 288 through 289 current: chain 'S' and resid 350 through 353 Processing sheet with id=AF9, first strand: chain 'S' and resid 215 through 220 removed outlier: 4.173A pdb=" N VAL S 217 " --> pdb=" O GLY S 231 " (cutoff:3.500A) removed outlier: 4.064A pdb=" N GLU S 229 " --> pdb=" O HIS S 219 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'S' and resid 146 through 152 removed outlier: 3.745A pdb=" N GLU S 146 " --> pdb=" O PHE S 161 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'T' and resid 36 through 42 removed outlier: 5.750A pdb=" N THR T 30 " --> pdb=" O CYS T 98 " (cutoff:3.500A) removed outlier: 8.010A pdb=" N ILE T 100 " --> pdb=" O THR T 30 " (cutoff:3.500A) removed outlier: 11.347A pdb=" N THR T 93 " --> pdb=" O ALA T 83 " (cutoff:3.500A) removed outlier: 9.922A pdb=" N ALA T 83 " --> pdb=" O THR T 93 " (cutoff:3.500A) removed outlier: 10.540A pdb=" N ILE T 95 " --> pdb=" O SER T 81 " (cutoff:3.500A) removed outlier: 8.273A pdb=" N SER T 81 " --> pdb=" O ILE T 95 " (cutoff:3.500A) removed outlier: 4.707A pdb=" N VAL T 97 " --> pdb=" O ASP T 79 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'T' and resid 132 through 144 WARNING: can't find start of bonding for strands! previous: chain 'T' and resid 132 through 144 current: chain 'T' and resid 227 through 232 WARNING: can't find start of bonding for strands! previous: chain 'T' and resid 227 through 232 current: chain 'T' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'T' and resid 288 through 289 current: chain 'T' and resid 350 through 353 Processing sheet with id=AG4, first strand: chain 'T' and resid 146 through 152 Processing sheet with id=AG5, first strand: chain 'U' and resid 36 through 42 removed outlier: 5.669A pdb=" N THR U 30 " --> pdb=" O CYS U 98 " (cutoff:3.500A) removed outlier: 8.028A pdb=" N ILE U 100 " --> pdb=" O THR U 30 " (cutoff:3.500A) removed outlier: 11.426A pdb=" N THR U 93 " --> pdb=" O ALA U 83 " (cutoff:3.500A) removed outlier: 10.023A pdb=" N ALA U 83 " --> pdb=" O THR U 93 " (cutoff:3.500A) removed outlier: 10.457A pdb=" N ILE U 95 " --> pdb=" O SER U 81 " (cutoff:3.500A) removed outlier: 8.210A pdb=" N SER U 81 " --> pdb=" O ILE U 95 " (cutoff:3.500A) removed outlier: 4.766A pdb=" N VAL U 97 " --> pdb=" O ASP U 79 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'U' and resid 132 through 138 removed outlier: 3.883A pdb=" N HIS U 278 " --> pdb=" O GLU U 138 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'U' and resid 288 through 289 current: chain 'U' and resid 365 through 367 Processing sheet with id=AG7, first strand: chain 'U' and resid 215 through 220 removed outlier: 4.013A pdb=" N VAL U 217 " --> pdb=" O GLY U 231 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N GLU U 229 " --> pdb=" O HIS U 219 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'U' and resid 146 through 152 Processing sheet with id=AG9, first strand: chain 'V' and resid 36 through 42 removed outlier: 5.759A pdb=" N THR V 30 " --> pdb=" O CYS V 98 " (cutoff:3.500A) removed outlier: 7.850A pdb=" N ILE V 100 " --> pdb=" O THR V 30 " (cutoff:3.500A) removed outlier: 11.244A pdb=" N THR V 93 " --> pdb=" O ALA V 83 " (cutoff:3.500A) removed outlier: 9.877A pdb=" N ALA V 83 " --> pdb=" O THR V 93 " (cutoff:3.500A) removed outlier: 10.366A pdb=" N ILE V 95 " --> pdb=" O SER V 81 " (cutoff:3.500A) removed outlier: 8.327A pdb=" N SER V 81 " --> pdb=" O ILE V 95 " (cutoff:3.500A) removed outlier: 4.721A pdb=" N VAL V 97 " --> pdb=" O ASP V 79 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N ILE V 75 " --> pdb=" O ILE V 101 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'V' and resid 132 through 144 WARNING: can't find start of bonding for strands! previous: chain 'V' and resid 132 through 144 current: chain 'V' and resid 227 through 232 WARNING: can't find start of bonding for strands! previous: chain 'V' and resid 227 through 232 current: chain 'V' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'V' and resid 288 through 289 current: chain 'V' and resid 350 through 353 Processing sheet with id=AH2, first strand: chain 'W' and resid 24 through 30 WARNING: can't find start of bonding for strands! previous: chain 'W' and resid 36 through 42 current: chain 'W' and resid 74 through 85 removed outlier: 4.671A pdb=" N VAL W 97 " --> pdb=" O ASP W 79 " (cutoff:3.500A) removed outlier: 8.263A pdb=" N SER W 81 " --> pdb=" O ILE W 95 " (cutoff:3.500A) removed outlier: 10.331A pdb=" N ILE W 95 " --> pdb=" O SER W 81 " (cutoff:3.500A) removed outlier: 9.905A pdb=" N ALA W 83 " --> pdb=" O THR W 93 " (cutoff:3.500A) removed outlier: 11.357A pdb=" N THR W 93 " --> pdb=" O ALA W 83 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N GLN W 107 " --> pdb=" O GLU W 102 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'W' and resid 132 through 138 removed outlier: 3.762A pdb=" N HIS W 278 " --> pdb=" O GLU W 138 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'W' and resid 288 through 289 current: chain 'W' and resid 350 through 353 Processing sheet with id=AH4, first strand: chain 'W' and resid 215 through 220 removed outlier: 6.510A pdb=" N GLY W 231 " --> pdb=" O GLU W 216 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N HIS W 218 " --> pdb=" O GLU W 229 " (cutoff:3.500A) removed outlier: 6.553A pdb=" N GLU W 229 " --> pdb=" O HIS W 218 " (cutoff:3.500A) removed outlier: 4.727A pdb=" N HIS W 220 " --> pdb=" O GLN W 227 " (cutoff:3.500A) removed outlier: 7.084A pdb=" N GLN W 227 " --> pdb=" O HIS W 220 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'X' and resid 24 through 30 WARNING: can't find start of bonding for strands! previous: chain 'X' and resid 36 through 42 current: chain 'X' and resid 74 through 85 removed outlier: 4.702A pdb=" N VAL X 97 " --> pdb=" O ASP X 79 " (cutoff:3.500A) removed outlier: 8.320A pdb=" N SER X 81 " --> pdb=" O ILE X 95 " (cutoff:3.500A) removed outlier: 10.399A pdb=" N ILE X 95 " --> pdb=" O SER X 81 " (cutoff:3.500A) removed outlier: 9.816A pdb=" N ALA X 83 " --> pdb=" O THR X 93 " (cutoff:3.500A) removed outlier: 11.227A pdb=" N THR X 93 " --> pdb=" O ALA X 83 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLN X 107 " --> pdb=" O GLU X 102 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'X' and resid 132 through 138 removed outlier: 3.939A pdb=" N HIS X 278 " --> pdb=" O GLU X 138 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'X' and resid 288 through 289 current: chain 'X' and resid 350 through 353 Processing sheet with id=AH7, first strand: chain 'X' and resid 215 through 220 removed outlier: 3.767A pdb=" N VAL X 217 " --> pdb=" O GLY X 231 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'Y' and resid 24 through 30 WARNING: can't find start of bonding for strands! previous: chain 'Y' and resid 36 through 42 current: chain 'Y' and resid 74 through 85 removed outlier: 10.179A pdb=" N ILE Y 101 " --> pdb=" O PRO Y 78 " (cutoff:3.500A) removed outlier: 10.658A pdb=" N ASP Y 80 " --> pdb=" O ASP Y 99 " (cutoff:3.500A) removed outlier: 11.784A pdb=" N ASP Y 99 " --> pdb=" O ASP Y 80 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N THR Y 82 " --> pdb=" O VAL Y 97 " (cutoff:3.500A) removed outlier: 5.216A pdb=" N VAL Y 97 " --> pdb=" O THR Y 82 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N GLN Y 107 " --> pdb=" O GLU Y 102 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'Y' and resid 132 through 138 removed outlier: 3.590A pdb=" N ASN Y 235 " --> pdb=" O VAL Y 135 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'Y' and resid 235 through 236 current: chain 'Y' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'Y' and resid 288 through 289 current: chain 'Y' and resid 350 through 353 Processing sheet with id=AI1, first strand: chain 'Y' and resid 215 through 220 removed outlier: 6.453A pdb=" N GLY Y 231 " --> pdb=" O GLU Y 216 " (cutoff:3.500A) removed outlier: 4.500A pdb=" N HIS Y 218 " --> pdb=" O GLU Y 229 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N GLU Y 229 " --> pdb=" O HIS Y 218 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N HIS Y 220 " --> pdb=" O GLN Y 227 " (cutoff:3.500A) removed outlier: 6.845A pdb=" N GLN Y 227 " --> pdb=" O HIS Y 220 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'Z' and resid 24 through 30 WARNING: can't find start of bonding for strands! previous: chain 'Z' and resid 36 through 42 current: chain 'Z' and resid 74 through 85 removed outlier: 4.610A pdb=" N VAL Z 97 " --> pdb=" O ASP Z 79 " (cutoff:3.500A) removed outlier: 8.244A pdb=" N SER Z 81 " --> pdb=" O ILE Z 95 " (cutoff:3.500A) removed outlier: 10.347A pdb=" N ILE Z 95 " --> pdb=" O SER Z 81 " (cutoff:3.500A) removed outlier: 9.900A pdb=" N ALA Z 83 " --> pdb=" O THR Z 93 " (cutoff:3.500A) removed outlier: 11.314A pdb=" N THR Z 93 " --> pdb=" O ALA Z 83 " (cutoff:3.500A) removed outlier: 3.826A pdb=" N GLN Z 107 " --> pdb=" O GLU Z 102 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'Z' and resid 132 through 138 removed outlier: 3.901A pdb=" N HIS Z 278 " --> pdb=" O GLU Z 138 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'Z' and resid 288 through 289 current: chain 'Z' and resid 350 through 353 Processing sheet with id=AI4, first strand: chain 'Z' and resid 215 through 220 removed outlier: 6.545A pdb=" N GLY Z 231 " --> pdb=" O GLU Z 216 " (cutoff:3.500A) removed outlier: 4.689A pdb=" N HIS Z 218 " --> pdb=" O GLU Z 229 " (cutoff:3.500A) removed outlier: 6.673A pdb=" N GLU Z 229 " --> pdb=" O HIS Z 218 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N HIS Z 220 " --> pdb=" O GLN Z 227 " (cutoff:3.500A) removed outlier: 7.117A pdb=" N GLN Z 227 " --> pdb=" O HIS Z 220 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'a' and resid 24 through 30 WARNING: can't find start of bonding for strands! previous: chain 'a' and resid 36 through 42 current: chain 'a' and resid 74 through 85 removed outlier: 10.223A pdb=" N ILE a 101 " --> pdb=" O PRO a 78 " (cutoff:3.500A) removed outlier: 10.664A pdb=" N ASP a 80 " --> pdb=" O ASP a 99 " (cutoff:3.500A) removed outlier: 11.806A pdb=" N ASP a 99 " --> pdb=" O ASP a 80 " (cutoff:3.500A) removed outlier: 6.613A pdb=" N THR a 82 " --> pdb=" O VAL a 97 " (cutoff:3.500A) removed outlier: 5.116A pdb=" N VAL a 97 " --> pdb=" O THR a 82 " (cutoff:3.500A) removed outlier: 3.837A pdb=" N GLN a 107 " --> pdb=" O GLU a 102 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'a' and resid 132 through 144 WARNING: can't find start of bonding for strands! previous: chain 'a' and resid 132 through 144 current: chain 'a' and resid 227 through 232 WARNING: can't find start of bonding for strands! previous: chain 'a' and resid 227 through 232 current: chain 'a' and resid 288 through 289 WARNING: can't find start of bonding for strands! previous: chain 'a' and resid 288 through 289 current: chain 'a' and resid 350 through 353 Processing sheet with id=AI7, first strand: chain 'b' and resid 24 through 30 WARNING: can't find start of bonding for strands! previous: chain 'b' and resid 36 through 42 current: chain 'b' and resid 74 through 85 removed outlier: 10.365A pdb=" N ILE b 101 " --> pdb=" O PRO b 78 " (cutoff:3.500A) removed outlier: 10.633A pdb=" N ASP b 80 " --> pdb=" O ASP b 99 " (cutoff:3.500A) removed outlier: 11.701A pdb=" N ASP b 99 " --> pdb=" O ASP b 80 " (cutoff:3.500A) removed outlier: 6.650A pdb=" N THR b 82 " --> pdb=" O VAL b 97 " (cutoff:3.500A) removed outlier: 5.151A pdb=" N VAL b 97 " --> pdb=" O THR b 82 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N GLN b 107 " --> pdb=" O GLU b 102 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'b' and resid 132 through 138 removed outlier: 3.956A pdb=" N HIS b 278 " --> pdb=" O GLU b 138 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'b' and resid 288 through 289 current: chain 'b' and resid 350 through 353 Processing sheet with id=AI9, first strand: chain 'b' and resid 215 through 220 removed outlier: 3.775A pdb=" N VAL b 217 " --> pdb=" O GLY b 231 " (cutoff:3.500A) 4236 hydrogen bonds defined for protein. 11718 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 41.47 Time building geometry restraints manager: 28.14 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 29851 1.34 - 1.46: 21276 1.46 - 1.58: 41206 1.58 - 1.70: 0 1.70 - 1.82: 812 Bond restraints: 93145 Sorted by residual: bond pdb=" C VAL G 466 " pdb=" N HIS G 467 " ideal model delta sigma weight residual 1.329 1.358 -0.030 1.35e-02 5.49e+03 4.82e+00 bond pdb=" C PHE a 369 " pdb=" N PRO a 370 " ideal model delta sigma weight residual 1.331 1.347 -0.016 1.21e-02 6.83e+03 1.76e+00 bond pdb=" CB ASP P 371 " pdb=" CG ASP P 371 " ideal model delta sigma weight residual 1.516 1.548 -0.032 2.50e-02 1.60e+03 1.62e+00 bond pdb=" CB GLU R 457 " pdb=" CG GLU R 457 " ideal model delta sigma weight residual 1.520 1.554 -0.034 3.00e-02 1.11e+03 1.27e+00 bond pdb=" C GLU B 90 " pdb=" N GLU B 91 " ideal model delta sigma weight residual 1.329 1.350 -0.021 1.86e-02 2.89e+03 1.26e+00 ... (remaining 93140 not shown) Histogram of bond angle deviations from ideal: 99.09 - 106.07: 2403 106.07 - 113.05: 48893 113.05 - 120.03: 33795 120.03 - 127.01: 39699 127.01 - 133.99: 1037 Bond angle restraints: 125827 Sorted by residual: angle pdb=" CB MET Y 106 " pdb=" CG MET Y 106 " pdb=" SD MET Y 106 " ideal model delta sigma weight residual 112.70 124.70 -12.00 3.00e+00 1.11e-01 1.60e+01 angle pdb=" CB MET V 106 " pdb=" CG MET V 106 " pdb=" SD MET V 106 " ideal model delta sigma weight residual 112.70 124.68 -11.98 3.00e+00 1.11e-01 1.59e+01 angle pdb=" CB MET b 106 " pdb=" CG MET b 106 " pdb=" SD MET b 106 " ideal model delta sigma weight residual 112.70 124.62 -11.92 3.00e+00 1.11e-01 1.58e+01 angle pdb=" CB MET T 57 " pdb=" CG MET T 57 " pdb=" SD MET T 57 " ideal model delta sigma weight residual 112.70 124.43 -11.73 3.00e+00 1.11e-01 1.53e+01 angle pdb=" CB MET O 106 " pdb=" CG MET O 106 " pdb=" SD MET O 106 " ideal model delta sigma weight residual 112.70 123.99 -11.29 3.00e+00 1.11e-01 1.42e+01 ... (remaining 125822 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 18.07: 50924 18.07 - 36.13: 3727 36.13 - 54.20: 832 54.20 - 72.26: 194 72.26 - 90.33: 48 Dihedral angle restraints: 55725 sinusoidal: 22238 harmonic: 33487 Sorted by residual: dihedral pdb=" CA TYR Z 328 " pdb=" C TYR Z 328 " pdb=" N LYS Z 329 " pdb=" CA LYS Z 329 " ideal model delta harmonic sigma weight residual 180.00 159.31 20.69 0 5.00e+00 4.00e-02 1.71e+01 dihedral pdb=" CA LYS I 329 " pdb=" C LYS I 329 " pdb=" N ARG I 330 " pdb=" CA ARG I 330 " ideal model delta harmonic sigma weight residual 180.00 159.38 20.62 0 5.00e+00 4.00e-02 1.70e+01 dihedral pdb=" CA MET O 157 " pdb=" C MET O 157 " pdb=" N PHE O 158 " pdb=" CA PHE O 158 " ideal model delta harmonic sigma weight residual 180.00 159.77 20.23 0 5.00e+00 4.00e-02 1.64e+01 ... (remaining 55722 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.031: 8891 0.031 - 0.062: 2899 0.062 - 0.093: 1010 0.093 - 0.124: 713 0.124 - 0.155: 105 Chirality restraints: 13618 Sorted by residual: chirality pdb=" CA ILE F 365 " pdb=" N ILE F 365 " pdb=" C ILE F 365 " pdb=" CB ILE F 365 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.01e-01 chirality pdb=" CA ILE L 365 " pdb=" N ILE L 365 " pdb=" C ILE L 365 " pdb=" CB ILE L 365 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.15 2.00e-01 2.50e+01 5.86e-01 chirality pdb=" CA ILE A 365 " pdb=" N ILE A 365 " pdb=" C ILE A 365 " pdb=" CB ILE A 365 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.15 2.00e-01 2.50e+01 5.58e-01 ... (remaining 13615 not shown) Planarity restraints: 16428 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C GLY H 136 " 0.035 5.00e-02 4.00e+02 5.21e-02 4.34e+00 pdb=" N PRO H 137 " -0.090 5.00e-02 4.00e+02 pdb=" CA PRO H 137 " 0.027 5.00e-02 4.00e+02 pdb=" CD PRO H 137 " 0.029 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY V 136 " 0.029 5.00e-02 4.00e+02 4.34e-02 3.01e+00 pdb=" N PRO V 137 " -0.075 5.00e-02 4.00e+02 pdb=" CA PRO V 137 " 0.022 5.00e-02 4.00e+02 pdb=" CD PRO V 137 " 0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C GLY R 136 " 0.027 5.00e-02 4.00e+02 4.11e-02 2.70e+00 pdb=" N PRO R 137 " -0.071 5.00e-02 4.00e+02 pdb=" CA PRO R 137 " 0.021 5.00e-02 4.00e+02 pdb=" CD PRO R 137 " 0.023 5.00e-02 4.00e+02 ... (remaining 16425 not shown) Histogram of nonbonded interaction distances: 1.91 - 2.51: 423 2.51 - 3.10: 69331 3.10 - 3.70: 132424 3.70 - 4.30: 190530 4.30 - 4.90: 330393 Nonbonded interactions: 723101 Sorted by model distance: nonbonded pdb=" OH TYR R 471 " pdb=" O PRO a 268 " model vdw 1.908 2.440 nonbonded pdb=" OH TYR B 471 " pdb=" O PRO L 268 " model vdw 2.030 2.440 nonbonded pdb=" OH TYR F 471 " pdb=" O PRO K 268 " model vdw 2.033 2.440 nonbonded pdb=" N GLU F 457 " pdb=" OE1 GLU F 457 " model vdw 2.062 2.520 nonbonded pdb=" N GLU C 90 " pdb=" OE1 GLU C 90 " model vdw 2.066 2.520 ... (remaining 723096 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = (chain 'A' and (resid 11 through 161 or resid 197 through 221 or resid 224 throu \ gh 401 or resid 422 through 477)) selection = (chain 'B' and (resid 11 through 161 or resid 197 through 221 or resid 224 throu \ gh 401 or resid 422 through 477)) selection = (chain 'C' and (resid 11 through 161 or resid 197 through 221 or resid 224 throu \ gh 401 or resid 422 through 477)) selection = (chain 'D' and (resid 11 through 161 or resid 197 through 221 or resid 224 throu \ gh 401 or resid 422 through 477)) selection = (chain 'E' and (resid 11 through 221 or resid 224 through 401 or resid 422 throu \ gh 477)) selection = (chain 'F' and (resid 11 through 161 or resid 197 through 221 or resid 224 throu \ gh 401 or resid 422 through 477)) selection = (chain 'G' and (resid 11 through 161 or resid 197 through 221 or resid 224 throu \ gh 401 or resid 422 through 477)) selection = (chain 'H' and (resid 11 through 161 or resid 197 through 221 or resid 224 throu \ gh 401 or resid 422 through 477)) selection = (chain 'I' and (resid 11 through 161 or resid 197 through 221 or resid 224 throu \ gh 401 or resid 422 through 477)) selection = (chain 'J' and (resid 11 through 221 or resid 224 through 401 or resid 422 throu \ gh 477)) selection = (chain 'K' and (resid 11 through 161 or resid 197 through 221 or resid 224 throu \ gh 401 or resid 422 through 477)) selection = (chain 'L' and (resid 11 through 161 or resid 197 through 221 or resid 224 throu \ gh 401 or resid 422 through 477)) selection = (chain 'M' and (resid 11 through 401 or resid 422 through 477)) selection = (chain 'N' and (resid 11 through 161 or resid 197 through 221 or resid 224 throu \ gh 401 or resid 422 through 477)) selection = (chain 'O' and (resid 11 through 221 or resid 224 through 401 or resid 422 throu \ gh 477)) selection = (chain 'P' and (resid 11 through 161 or resid 197 through 221 or resid 224 throu \ gh 401 or resid 422 through 477)) selection = (chain 'Q' and (resid 11 through 221 or resid 224 through 401 or resid 422 throu \ gh 477)) selection = (chain 'R' and (resid 11 through 221 or resid 224 through 401 or resid 422 throu \ gh 477)) selection = (chain 'S' and (resid 11 through 221 or resid 224 through 401 or resid 422 throu \ gh 477)) selection = (chain 'T' and (resid 11 through 161 or resid 197 through 221 or resid 224 throu \ gh 401 or resid 422 through 477)) selection = (chain 'U' and (resid 11 through 221 or resid 224 through 401 or resid 422 throu \ gh 477)) selection = (chain 'V' and (resid 11 through 221 or resid 224 through 401 or resid 422 throu \ gh 477)) selection = (chain 'W' and (resid 11 through 221 or resid 224 through 401 or resid 422 throu \ gh 477)) selection = (chain 'X' and (resid 11 through 161 or resid 197 through 221 or resid 224 throu \ gh 401 or resid 422 through 477)) selection = (chain 'Y' and (resid 11 through 161 or resid 197 through 221 or resid 224 throu \ gh 401 or resid 422 through 477)) selection = (chain 'Z' and (resid 11 through 161 or resid 197 through 221 or resid 224 throu \ gh 401 or resid 422 through 477)) selection = (chain 'a' and (resid 11 through 161 or resid 197 through 221 or resid 224 throu \ gh 401 or resid 422 through 477)) selection = (chain 'b' and (resid 11 through 161 or resid 197 through 221 or resid 224 throu \ gh 401 or resid 422 through 477)) } 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: 0.740 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.060 Extract box with map and model: 7.290 Check model and map are aligned: 1.000 Set scattering table: 0.610 Process input model: 184.310 Find NCS groups from input model: 5.900 Set up NCS constraints: 0.280 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:9.550 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 209.770 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3802 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 : 0.003 0.034 93145 Z= 0.191 Angle : 0.584 12.001 125827 Z= 0.319 Chirality : 0.042 0.155 13618 Planarity : 0.003 0.052 16428 Dihedral : 13.742 90.327 34259 Min Nonbonded Distance : 1.908 Molprobity Statistics. All-atom Clashscore : 3.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.74 % Favored : 97.26 % Rotamer: Outliers : 0.46 % Allowed : 8.10 % Favored : 91.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.20 (0.08), residues: 11486 helix: 2.36 (0.08), residues: 4316 sheet: -0.35 (0.10), residues: 2275 loop : 0.03 (0.09), residues: 4895 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.004 0.001 TRP X 66 HIS 0.004 0.001 HIS K 220 PHE 0.016 0.001 PHE A 306 TYR 0.013 0.001 TYR L 328 ARG 0.008 0.000 ARG b 119 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2704 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 2659 time to evaluate : 7.409 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 101 ILE cc_start: 0.3022 (mm) cc_final: 0.2656 (mm) REVERT: A 268 PRO cc_start: 0.5303 (Cg_endo) cc_final: 0.4949 (Cg_exo) REVERT: B 265 MET cc_start: 0.3521 (ttm) cc_final: 0.3259 (mmm) REVERT: B 284 SER cc_start: 0.5569 (t) cc_final: 0.4868 (t) REVERT: C 106 MET cc_start: 0.7750 (mpp) cc_final: 0.6868 (tpp) REVERT: D 27 LEU cc_start: 0.5570 (mp) cc_final: 0.5368 (mp) REVERT: D 397 PRO cc_start: 0.3851 (Cg_endo) cc_final: 0.3604 (Cg_exo) REVERT: F 73 ASP cc_start: 0.5894 (m-30) cc_final: 0.4771 (p0) REVERT: F 211 MET cc_start: 0.3990 (tpp) cc_final: 0.3585 (mmt) REVERT: F 237 LEU cc_start: 0.3259 (tt) cc_final: 0.2773 (mt) REVERT: G 138 GLU cc_start: 0.5099 (mt-10) cc_final: 0.4632 (mp0) REVERT: H 260 LYS cc_start: 0.6591 (mmtt) cc_final: 0.6133 (tttm) REVERT: H 448 ILE cc_start: 0.3177 (mt) cc_final: 0.2897 (mt) REVERT: I 146 GLU cc_start: 0.4131 (tt0) cc_final: 0.3442 (tm-30) REVERT: I 246 THR cc_start: 0.3476 (p) cc_final: 0.3205 (t) REVERT: I 283 ILE cc_start: 0.4546 (mt) cc_final: 0.4074 (mt) REVERT: I 385 MET cc_start: 0.2413 (mmm) cc_final: 0.1793 (ttp) REVERT: I 393 ASN cc_start: 0.6122 (m-40) cc_final: 0.5917 (m-40) REVERT: I 431 ASP cc_start: 0.7328 (t0) cc_final: 0.7065 (p0) REVERT: J 24 TRP cc_start: 0.5391 (m100) cc_final: 0.4562 (m-10) REVERT: J 100 ILE cc_start: 0.5150 (mt) cc_final: 0.4852 (mt) REVERT: J 109 TYR cc_start: 0.6201 (t80) cc_final: 0.5445 (t80) REVERT: J 199 GLU cc_start: 0.7425 (tt0) cc_final: 0.7145 (pm20) REVERT: K 112 ASP cc_start: 0.5041 (t0) cc_final: 0.4774 (p0) REVERT: L 340 MET cc_start: 0.3274 (mtt) cc_final: 0.2351 (mmt) REVERT: M 140 GLU cc_start: 0.3375 (mt-10) cc_final: 0.3174 (mt-10) REVERT: M 157 MET cc_start: -0.0285 (ppp) cc_final: -0.0929 (mtm) REVERT: M 425 GLU cc_start: 0.6914 (tt0) cc_final: 0.6611 (mp0) REVERT: N 66 TRP cc_start: 0.0547 (m-10) cc_final: 0.0294 (m-10) REVERT: N 106 MET cc_start: 0.5380 (tpp) cc_final: 0.5156 (tpp) REVERT: N 461 LYS cc_start: 0.3462 (ttpt) cc_final: 0.3168 (tttt) REVERT: O 96 LEU cc_start: 0.5558 (mt) cc_final: 0.5330 (tt) REVERT: O 157 MET cc_start: -0.0755 (ttt) cc_final: -0.1104 (ttt) REVERT: O 160 ILE cc_start: 0.4141 (mm) cc_final: 0.3636 (mm) REVERT: O 247 LEU cc_start: 0.5921 (tp) cc_final: 0.5448 (pp) REVERT: O 402 ASP cc_start: 0.6775 (t0) cc_final: 0.6372 (m-30) REVERT: P 118 LYS cc_start: 0.8205 (mtpp) cc_final: 0.7867 (mttt) REVERT: P 122 GLU cc_start: 0.8211 (tp30) cc_final: 0.7793 (tp30) REVERT: P 228 ASN cc_start: 0.6886 (m-40) cc_final: 0.6659 (m-40) REVERT: P 235 ASN cc_start: 0.6917 (t0) cc_final: 0.6626 (t0) REVERT: P 306 PHE cc_start: 0.8643 (t80) cc_final: 0.8040 (t80) REVERT: P 437 LEU cc_start: 0.8761 (mt) cc_final: 0.8365 (tp) REVERT: P 461 LYS cc_start: 0.8802 (tppp) cc_final: 0.8361 (tppt) REVERT: P 465 PHE cc_start: 0.7540 (t80) cc_final: 0.7305 (t80) REVERT: Q 56 LYS cc_start: 0.7322 (ttmm) cc_final: 0.7003 (ttmt) REVERT: Q 63 ILE cc_start: 0.8306 (mt) cc_final: 0.7639 (mp) REVERT: Q 101 ILE cc_start: 0.6413 (mm) cc_final: 0.6163 (mp) REVERT: Q 121 GLU cc_start: 0.7382 (mt-10) cc_final: 0.7058 (mt-10) REVERT: Q 125 LYS cc_start: 0.8110 (ttmm) cc_final: 0.7777 (tppt) REVERT: Q 307 ILE cc_start: 0.7751 (mt) cc_final: 0.7419 (mt) REVERT: Q 377 TYR cc_start: 0.6326 (m-80) cc_final: 0.5995 (m-80) REVERT: R 39 VAL cc_start: 0.7028 (m) cc_final: 0.6427 (m) REVERT: R 202 THR cc_start: 0.6911 (m) cc_final: 0.6687 (p) REVERT: R 215 VAL cc_start: 0.7772 (t) cc_final: 0.7195 (t) REVERT: R 341 LEU cc_start: 0.5833 (mt) cc_final: 0.5613 (tt) REVERT: R 465 PHE cc_start: 0.6796 (t80) cc_final: 0.6497 (t80) REVERT: S 63 ILE cc_start: 0.8022 (mt) cc_final: 0.7402 (mt) REVERT: S 101 ILE cc_start: 0.7074 (mm) cc_final: 0.6640 (mm) REVERT: S 145 ASP cc_start: 0.4655 (m-30) cc_final: 0.4096 (m-30) REVERT: S 224 THR cc_start: 0.1600 (OUTLIER) cc_final: 0.1150 (p) REVERT: T 63 ILE cc_start: 0.6355 (mt) cc_final: 0.5564 (mt) REVERT: T 138 GLU cc_start: 0.5364 (mt-10) cc_final: 0.4931 (mp0) REVERT: T 144 PHE cc_start: 0.3871 (m-80) cc_final: 0.2316 (m-10) REVERT: T 238 VAL cc_start: 0.4474 (t) cc_final: 0.4139 (p) REVERT: T 243 GLU cc_start: 0.6047 (mt-10) cc_final: 0.5778 (pp20) REVERT: T 244 VAL cc_start: 0.5650 (t) cc_final: 0.4990 (p) REVERT: T 448 ILE cc_start: 0.8143 (mt) cc_final: 0.7768 (mt) REVERT: U 135 VAL cc_start: 0.6550 (p) cc_final: 0.5639 (p) REVERT: U 238 VAL cc_start: 0.6362 (t) cc_final: 0.6133 (p) REVERT: U 244 VAL cc_start: 0.5718 (t) cc_final: 0.5319 (t) REVERT: V 157 MET cc_start: -0.0873 (ttp) cc_final: -0.1121 (tmm) REVERT: V 227 GLN cc_start: 0.6261 (tt0) cc_final: 0.5909 (mm-40) REVERT: V 449 ASP cc_start: 0.8166 (m-30) cc_final: 0.7858 (m-30) REVERT: V 471 TYR cc_start: 0.3340 (m-80) cc_final: 0.3130 (m-80) REVERT: W 32 THR cc_start: 0.4816 (m) cc_final: 0.4583 (p) REVERT: W 50 GLU cc_start: 0.8889 (mm-30) cc_final: 0.8499 (mp0) REVERT: W 57 MET cc_start: 0.7552 (mmm) cc_final: 0.7344 (tpt) REVERT: W 210 GLU cc_start: 0.7221 (mt-10) cc_final: 0.6751 (tt0) REVERT: W 215 VAL cc_start: 0.5812 (t) cc_final: 0.4979 (p) REVERT: W 232 VAL cc_start: 0.7399 (p) cc_final: 0.6771 (p) REVERT: W 256 ASP cc_start: 0.7560 (t70) cc_final: 0.7036 (m-30) REVERT: W 265 MET cc_start: 0.4333 (ptm) cc_final: 0.3561 (mpp) REVERT: W 341 LEU cc_start: 0.7996 (tp) cc_final: 0.7442 (mp) REVERT: W 355 PRO cc_start: 0.6441 (Cg_exo) cc_final: 0.4688 (Cg_endo) REVERT: X 86 ASP cc_start: 0.6953 (t0) cc_final: 0.6237 (t70) REVERT: X 93 THR cc_start: 0.6672 (m) cc_final: 0.5173 (p) REVERT: X 100 ILE cc_start: 0.6696 (mm) cc_final: 0.6445 (mm) REVERT: X 135 VAL cc_start: 0.7374 (p) cc_final: 0.7135 (t) REVERT: X 148 LYS cc_start: 0.6940 (mtpp) cc_final: 0.6636 (tptt) REVERT: X 161 PHE cc_start: 0.8256 (m-80) cc_final: 0.7717 (m-80) REVERT: X 244 VAL cc_start: 0.7769 (t) cc_final: 0.7084 (t) REVERT: X 263 THR cc_start: 0.6325 (t) cc_final: 0.6074 (m) REVERT: X 275 SER cc_start: 0.5898 (p) cc_final: 0.5270 (m) REVERT: X 283 ILE cc_start: 0.7149 (mt) cc_final: 0.6813 (mt) REVERT: X 291 PHE cc_start: 0.7494 (m-10) cc_final: 0.6827 (m-10) REVERT: X 371 ASP cc_start: 0.5344 (p0) cc_final: 0.5060 (p0) REVERT: X 451 TYR cc_start: 0.5491 (t80) cc_final: 0.5237 (t80) REVERT: Y 100 ILE cc_start: 0.7021 (mm) cc_final: 0.6527 (mp) REVERT: Y 204 MET cc_start: 0.5338 (OUTLIER) cc_final: 0.4960 (mmm) REVERT: Y 245 GLN cc_start: 0.7699 (mm-40) cc_final: 0.6990 (tm-30) REVERT: Y 448 ILE cc_start: 0.5620 (mt) cc_final: 0.5115 (mt) REVERT: Z 30 THR cc_start: 0.3650 (p) cc_final: 0.2875 (p) REVERT: Z 95 ILE cc_start: 0.7221 (mt) cc_final: 0.6950 (mp) REVERT: Z 157 MET cc_start: 0.5137 (OUTLIER) cc_final: 0.4829 (pmm) REVERT: Z 202 THR cc_start: 0.8453 (m) cc_final: 0.8228 (p) REVERT: Z 235 ASN cc_start: 0.7108 (t0) cc_final: 0.6810 (t0) REVERT: Z 335 PHE cc_start: 0.6804 (m-80) cc_final: 0.6262 (m-80) REVERT: Z 399 ASP cc_start: 0.8937 (m-30) cc_final: 0.8443 (p0) REVERT: Z 443 PHE cc_start: 0.8451 (m-80) cc_final: 0.8179 (m-10) REVERT: Z 451 TYR cc_start: 0.5356 (t80) cc_final: 0.4556 (t80) REVERT: Z 453 GLU cc_start: 0.8205 (tm-30) cc_final: 0.7887 (pp20) REVERT: a 12 LYS cc_start: 0.8760 (tttt) cc_final: 0.8500 (tptt) REVERT: a 58 PHE cc_start: 0.6435 (t80) cc_final: 0.5800 (t80) REVERT: a 74 MET cc_start: 0.5047 (mmm) cc_final: 0.4341 (mmm) REVERT: a 93 THR cc_start: 0.5693 (m) cc_final: 0.5473 (p) REVERT: a 107 GLN cc_start: 0.9183 (mt0) cc_final: 0.8881 (mm-40) REVERT: a 142 PHE cc_start: 0.5007 (m-80) cc_final: 0.4565 (m-10) REVERT: a 354 ILE cc_start: 0.7259 (mm) cc_final: 0.6976 (mm) REVERT: a 371 ASP cc_start: 0.5818 (p0) cc_final: 0.5584 (p0) REVERT: a 429 GLU cc_start: 0.8560 (mm-30) cc_final: 0.8252 (tm-30) REVERT: b 93 THR cc_start: 0.7102 (m) cc_final: 0.6899 (p) REVERT: b 135 VAL cc_start: 0.5104 (p) cc_final: 0.4591 (m) REVERT: b 142 PHE cc_start: 0.3511 (m-80) cc_final: 0.3064 (m-80) REVERT: b 224 THR cc_start: 0.6794 (OUTLIER) cc_final: 0.6540 (p) REVERT: b 227 GLN cc_start: 0.6601 (tp-100) cc_final: 0.6172 (tp40) REVERT: b 279 VAL cc_start: 0.4450 (t) cc_final: 0.3961 (m) REVERT: b 448 ILE cc_start: 0.7112 (mt) cc_final: 0.6615 (tt) outliers start: 45 outliers final: 15 residues processed: 2693 average time/residue: 1.4529 time to fit residues: 5462.3448 Evaluate side-chains 1536 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 1517 time to evaluate : 7.348 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 73 ASP Chi-restraints excluded: chain E residue 252 HIS Chi-restraints excluded: chain E residue 336 GLU Chi-restraints excluded: chain F residue 224 THR Chi-restraints excluded: chain F residue 424 LYS Chi-restraints excluded: chain M residue 457 GLU Chi-restraints excluded: chain O residue 234 PHE Chi-restraints excluded: chain P residue 63 ILE Chi-restraints excluded: chain Q residue 149 PHE Chi-restraints excluded: chain R residue 369 PHE Chi-restraints excluded: chain S residue 224 THR Chi-restraints excluded: chain T residue 224 THR Chi-restraints excluded: chain U residue 213 LEU Chi-restraints excluded: chain V residue 96 LEU Chi-restraints excluded: chain Y residue 204 MET Chi-restraints excluded: chain Z residue 157 MET Chi-restraints excluded: chain a residue 206 ASN Chi-restraints excluded: chain b residue 63 ILE Chi-restraints excluded: chain b residue 224 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1149 random chunks: chunk 970 optimal weight: 3.9990 chunk 870 optimal weight: 5.9990 chunk 483 optimal weight: 0.9980 chunk 297 optimal weight: 1.9990 chunk 587 optimal weight: 4.9990 chunk 465 optimal weight: 20.0000 chunk 900 optimal weight: 8.9990 chunk 348 optimal weight: 0.7980 chunk 547 optimal weight: 7.9990 chunk 670 optimal weight: 5.9990 chunk 1043 optimal weight: 4.9990 overall best weight: 2.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 467 HIS ** C 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 15 GLN D 220 HIS D 235 ASN ** D 375 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 198 HIS E 252 HIS F 14 HIS F 322 ASN ** F 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 107 GLN H 15 GLN ** H 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 227 GLN I 228 ASN I 278 HIS ** I 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 107 GLN J 253 ASN J 278 HIS K 14 HIS K 198 HIS ** K 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 15 GLN M 228 ASN M 278 HIS M 280 HIS M 318 ASN N 218 HIS N 245 GLN N 318 ASN ** N 326 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 206 ASN P 14 HIS ** P 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 218 HIS P 219 HIS P 220 HIS P 227 GLN P 393 ASN ** Q 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 218 HIS ** Q 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 228 ASN R 278 HIS R 318 ASN R 375 ASN R 393 ASN S 20 HIS ** S 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 227 GLN T 218 HIS T 326 ASN ** U 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 206 ASN V 218 HIS ** V 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 220 HIS W 253 ASN X 218 HIS X 253 ASN ** Y 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 218 HIS a 318 ASN b 218 HIS ** b 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5316 moved from start: 0.5866 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.199 93145 Z= 0.367 Angle : 0.862 14.056 125827 Z= 0.448 Chirality : 0.052 0.318 13618 Planarity : 0.006 0.065 16428 Dihedral : 5.720 86.694 12509 Min Nonbonded Distance : 2.002 Molprobity Statistics. All-atom Clashscore : 12.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.63 % Favored : 97.37 % Rotamer: Outliers : 4.98 % Allowed : 14.77 % Favored : 80.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.37 (0.08), residues: 11486 helix: 1.23 (0.07), residues: 4284 sheet: -0.44 (0.10), residues: 2322 loop : -0.16 (0.09), residues: 4880 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.004 TRP F 66 HIS 0.019 0.002 HIS F 467 PHE 0.046 0.003 PHE Q 158 TYR 0.038 0.003 TYR H 471 ARG 0.022 0.001 ARG X 44 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2685 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 483 poor density : 2202 time to evaluate : 7.432 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 200 ILE cc_start: 0.3800 (OUTLIER) cc_final: 0.3563 (pp) REVERT: A 280 HIS cc_start: 0.6411 (OUTLIER) cc_final: 0.5393 (m90) REVERT: B 106 MET cc_start: 0.7707 (tpp) cc_final: 0.7135 (tpp) REVERT: B 446 GLU cc_start: 0.7086 (mp0) cc_final: 0.6747 (tm-30) REVERT: C 211 MET cc_start: 0.4105 (OUTLIER) cc_final: 0.3593 (ppp) REVERT: C 258 TYR cc_start: 0.5220 (m-80) cc_final: 0.5007 (m-80) REVERT: C 296 TYR cc_start: 0.7562 (t80) cc_final: 0.7307 (t80) REVERT: D 106 MET cc_start: 0.5301 (mmm) cc_final: 0.5083 (mmm) REVERT: D 277 MET cc_start: 0.6678 (mtm) cc_final: 0.6435 (mtp) REVERT: D 299 LEU cc_start: 0.7382 (pp) cc_final: 0.6904 (pt) REVERT: D 340 MET cc_start: 0.6270 (mpm) cc_final: 0.5982 (mpm) REVERT: E 91 GLU cc_start: 0.2525 (OUTLIER) cc_final: 0.1381 (tm-30) REVERT: E 101 ILE cc_start: 0.7038 (mm) cc_final: 0.6747 (mm) REVERT: E 141 PHE cc_start: 0.3660 (p90) cc_final: 0.3191 (p90) REVERT: E 340 MET cc_start: 0.1092 (mmp) cc_final: 0.0874 (tpp) REVERT: E 470 GLU cc_start: 0.7043 (OUTLIER) cc_final: 0.6621 (tm-30) REVERT: F 73 ASP cc_start: 0.6291 (m-30) cc_final: 0.4995 (p0) REVERT: F 138 GLU cc_start: 0.5955 (mt-10) cc_final: 0.5575 (mp0) REVERT: F 364 ARG cc_start: 0.6547 (ttp-170) cc_final: 0.5538 (mtt-85) REVERT: F 445 ASP cc_start: 0.7107 (OUTLIER) cc_final: 0.6396 (t70) REVERT: G 74 MET cc_start: 0.3051 (mmp) cc_final: 0.2505 (pmm) REVERT: G 157 MET cc_start: 0.3416 (OUTLIER) cc_final: 0.2827 (mtp) REVERT: G 201 ARG cc_start: 0.4850 (mmm-85) cc_final: 0.4425 (mtt90) REVERT: G 369 PHE cc_start: 0.5175 (OUTLIER) cc_final: 0.4580 (t80) REVERT: G 457 GLU cc_start: 0.5804 (tm-30) cc_final: 0.4735 (mt-10) REVERT: H 50 GLU cc_start: 0.7475 (mm-30) cc_final: 0.7143 (mm-30) REVERT: H 135 VAL cc_start: 0.5374 (t) cc_final: 0.4770 (t) REVERT: H 157 MET cc_start: 0.3461 (tmm) cc_final: 0.3109 (tmm) REVERT: I 59 ASP cc_start: 0.7210 (t0) cc_final: 0.6557 (t0) REVERT: I 161 PHE cc_start: 0.6225 (m-80) cc_final: 0.5900 (m-80) REVERT: I 246 THR cc_start: 0.5045 (p) cc_final: 0.4710 (p) REVERT: I 395 ILE cc_start: 0.8325 (mt) cc_final: 0.7748 (pp) REVERT: J 35 LYS cc_start: 0.7337 (tppt) cc_final: 0.7007 (tppp) REVERT: J 77 MET cc_start: 0.4894 (tpp) cc_final: 0.4329 (ttt) REVERT: J 159 LYS cc_start: 0.6299 (tptp) cc_final: 0.5737 (mttt) REVERT: J 198 HIS cc_start: 0.7567 (OUTLIER) cc_final: 0.6805 (t-90) REVERT: J 199 GLU cc_start: 0.7700 (tt0) cc_final: 0.7249 (pm20) REVERT: J 200 ILE cc_start: 0.8434 (tt) cc_final: 0.8132 (tp) REVERT: J 206 ASN cc_start: 0.7023 (m-40) cc_final: 0.6031 (m-40) REVERT: J 272 ASP cc_start: 0.6310 (OUTLIER) cc_final: 0.5616 (t70) REVERT: J 289 ASN cc_start: 0.6280 (t0) cc_final: 0.5957 (t0) REVERT: J 340 MET cc_start: 0.6480 (ttm) cc_final: 0.6197 (tmm) REVERT: K 109 TYR cc_start: 0.4450 (t80) cc_final: 0.4115 (t80) REVERT: K 211 MET cc_start: 0.7184 (mpp) cc_final: 0.6594 (mmt) REVERT: K 281 MET cc_start: 0.4896 (OUTLIER) cc_final: 0.4130 (pp-130) REVERT: K 389 ASP cc_start: 0.6434 (t70) cc_final: 0.5368 (m-30) REVERT: L 30 THR cc_start: 0.4175 (p) cc_final: 0.3660 (p) REVERT: L 77 MET cc_start: 0.3907 (mmm) cc_final: 0.3327 (tpt) REVERT: L 157 MET cc_start: 0.1813 (ppp) cc_final: 0.0901 (ppp) REVERT: L 265 MET cc_start: 0.5030 (OUTLIER) cc_final: 0.4671 (mtp) REVERT: L 340 MET cc_start: 0.3719 (mtt) cc_final: 0.3095 (mpp) REVERT: L 442 VAL cc_start: 0.7349 (m) cc_final: 0.7130 (m) REVERT: M 57 MET cc_start: 0.5465 (OUTLIER) cc_final: 0.5186 (mpp) REVERT: M 74 MET cc_start: 0.2029 (mmt) cc_final: 0.1539 (mtt) REVERT: M 77 MET cc_start: 0.5810 (mmm) cc_final: 0.5521 (mmm) REVERT: M 211 MET cc_start: 0.1880 (mmt) cc_final: 0.1000 (mmt) REVERT: M 310 ILE cc_start: 0.5766 (mm) cc_final: 0.5360 (mm) REVERT: M 318 ASN cc_start: 0.6250 (m-40) cc_final: 0.5943 (p0) REVERT: N 66 TRP cc_start: 0.2419 (m-10) cc_final: 0.1997 (m-10) REVERT: O 157 MET cc_start: 0.1309 (ttt) cc_final: 0.1031 (ttt) REVERT: O 394 LYS cc_start: 0.8483 (mptt) cc_final: 0.8193 (mmmm) REVERT: O 402 ASP cc_start: 0.6715 (t0) cc_final: 0.6422 (m-30) REVERT: O 465 PHE cc_start: 0.6357 (t80) cc_final: 0.5375 (t80) REVERT: P 66 TRP cc_start: 0.6492 (m-10) cc_final: 0.6178 (m-10) REVERT: P 74 MET cc_start: 0.6018 (OUTLIER) cc_final: 0.5576 (mmm) REVERT: P 93 THR cc_start: 0.6560 (p) cc_final: 0.6259 (t) REVERT: P 98 CYS cc_start: 0.4755 (m) cc_final: 0.4238 (m) REVERT: P 122 GLU cc_start: 0.8507 (tp30) cc_final: 0.7923 (tp30) REVERT: P 211 MET cc_start: 0.5693 (OUTLIER) cc_final: 0.5333 (ppp) REVERT: P 235 ASN cc_start: 0.7846 (t0) cc_final: 0.7560 (t0) REVERT: P 265 MET cc_start: 0.8012 (OUTLIER) cc_final: 0.7468 (tmm) REVERT: P 275 SER cc_start: 0.7338 (p) cc_final: 0.7022 (t) REVERT: P 284 SER cc_start: 0.7284 (t) cc_final: 0.6688 (t) REVERT: P 377 TYR cc_start: 0.8225 (m-80) cc_final: 0.7977 (m-10) REVERT: P 423 LEU cc_start: 0.8330 (mm) cc_final: 0.7769 (tm) REVERT: P 443 PHE cc_start: 0.6441 (m-80) cc_final: 0.6189 (m-80) REVERT: P 461 LYS cc_start: 0.8854 (OUTLIER) cc_final: 0.8476 (tptt) REVERT: P 465 PHE cc_start: 0.8217 (t80) cc_final: 0.7917 (t80) REVERT: Q 66 TRP cc_start: 0.7410 (m-10) cc_final: 0.7105 (m-10) REVERT: Q 75 ILE cc_start: 0.8735 (pt) cc_final: 0.8088 (tp) REVERT: Q 77 MET cc_start: 0.6745 (mmt) cc_final: 0.6452 (mmm) REVERT: Q 95 ILE cc_start: 0.6308 (mt) cc_final: 0.5979 (mp) REVERT: Q 145 ASP cc_start: 0.7771 (OUTLIER) cc_final: 0.7555 (m-30) REVERT: Q 206 ASN cc_start: 0.8487 (m-40) cc_final: 0.8039 (m-40) REVERT: Q 211 MET cc_start: 0.8292 (ttm) cc_final: 0.7497 (tmm) REVERT: Q 265 MET cc_start: 0.7598 (ttp) cc_final: 0.7391 (ttp) REVERT: Q 275 SER cc_start: 0.6686 (m) cc_final: 0.5691 (p) REVERT: Q 277 MET cc_start: 0.5907 (ptp) cc_final: 0.5509 (ptt) REVERT: Q 340 MET cc_start: 0.4886 (mmm) cc_final: 0.4033 (tpp) REVERT: R 73 ASP cc_start: 0.2840 (m-30) cc_final: 0.1898 (p0) REVERT: R 74 MET cc_start: 0.2661 (mtm) cc_final: 0.1957 (mtm) REVERT: R 77 MET cc_start: 0.4661 (tpt) cc_final: 0.4339 (tpp) REVERT: R 157 MET cc_start: 0.5690 (tpt) cc_final: 0.4887 (tpp) REVERT: R 216 GLU cc_start: 0.7464 (mt-10) cc_final: 0.6792 (mp0) REVERT: R 238 VAL cc_start: 0.7587 (t) cc_final: 0.7261 (m) REVERT: R 253 ASN cc_start: 0.7907 (m-40) cc_final: 0.7500 (m110) REVERT: R 306 PHE cc_start: 0.7923 (OUTLIER) cc_final: 0.7652 (t80) REVERT: R 449 ASP cc_start: 0.7828 (m-30) cc_final: 0.7529 (m-30) REVERT: R 465 PHE cc_start: 0.6082 (t80) cc_final: 0.5480 (t80) REVERT: S 25 VAL cc_start: 0.4714 (t) cc_final: 0.3767 (t) REVERT: S 48 ASP cc_start: 0.5283 (OUTLIER) cc_final: 0.4776 (p0) REVERT: S 74 MET cc_start: 0.7154 (mpt) cc_final: 0.6868 (mpm) REVERT: S 144 PHE cc_start: 0.5021 (m-80) cc_final: 0.4672 (m-80) REVERT: S 145 ASP cc_start: 0.6171 (m-30) cc_final: 0.5593 (m-30) REVERT: S 157 MET cc_start: 0.6665 (OUTLIER) cc_final: 0.6389 (mtt) REVERT: S 252 HIS cc_start: 0.7015 (OUTLIER) cc_final: 0.6690 (t-170) REVERT: T 63 ILE cc_start: 0.7396 (mt) cc_final: 0.7106 (mt) REVERT: T 74 MET cc_start: 0.7145 (OUTLIER) cc_final: 0.6904 (mpp) REVERT: T 138 GLU cc_start: 0.5728 (mt-10) cc_final: 0.5308 (mp0) REVERT: T 157 MET cc_start: 0.4072 (pmm) cc_final: 0.3391 (ptp) REVERT: T 304 LEU cc_start: 0.7474 (mt) cc_final: 0.6817 (tt) REVERT: T 306 PHE cc_start: 0.7046 (t80) cc_final: 0.6752 (t80) REVERT: T 340 MET cc_start: 0.5376 (mmt) cc_final: 0.4922 (mpm) REVERT: T 448 ILE cc_start: 0.8509 (mt) cc_final: 0.8170 (mt) REVERT: T 473 LEU cc_start: 0.8356 (mt) cc_final: 0.7908 (mt) REVERT: U 138 GLU cc_start: 0.6057 (mt-10) cc_final: 0.5454 (pp20) REVERT: U 160 ILE cc_start: 0.8618 (mm) cc_final: 0.8311 (mm) REVERT: U 244 VAL cc_start: 0.5905 (t) cc_final: 0.5407 (t) REVERT: U 406 TYR cc_start: 0.5391 (OUTLIER) cc_final: 0.4100 (t80) REVERT: U 447 PHE cc_start: 0.5683 (t80) cc_final: 0.5316 (t80) REVERT: U 448 ILE cc_start: 0.6206 (mm) cc_final: 0.5943 (mt) REVERT: V 15 GLN cc_start: 0.8516 (OUTLIER) cc_final: 0.8262 (pm20) REVERT: V 33 LYS cc_start: 0.8068 (OUTLIER) cc_final: 0.7705 (ttpp) REVERT: V 41 MET cc_start: 0.6437 (OUTLIER) cc_final: 0.6146 (ppp) REVERT: V 45 ASP cc_start: 0.7916 (p0) cc_final: 0.6785 (p0) REVERT: V 87 PRO cc_start: 0.2853 (Cg_exo) cc_final: 0.2613 (Cg_endo) REVERT: V 102 GLU cc_start: 0.7555 (tm-30) cc_final: 0.7293 (tm-30) REVERT: V 216 GLU cc_start: 0.5767 (mm-30) cc_final: 0.5433 (mp0) REVERT: V 227 GLN cc_start: 0.6691 (tt0) cc_final: 0.6444 (mm-40) REVERT: V 238 VAL cc_start: 0.7746 (OUTLIER) cc_final: 0.7235 (t) REVERT: V 254 VAL cc_start: 0.5559 (m) cc_final: 0.5188 (t) REVERT: V 449 ASP cc_start: 0.8290 (m-30) cc_final: 0.7801 (m-30) REVERT: V 470 GLU cc_start: 0.5972 (mt-10) cc_final: 0.5513 (mt-10) REVERT: W 50 GLU cc_start: 0.9147 (mm-30) cc_final: 0.8827 (mp0) REVERT: W 67 LYS cc_start: 0.8790 (pmtt) cc_final: 0.7944 (mmmt) REVERT: W 253 ASN cc_start: 0.7343 (m110) cc_final: 0.7063 (m110) REVERT: W 256 ASP cc_start: 0.7835 (t70) cc_final: 0.7296 (m-30) REVERT: W 341 LEU cc_start: 0.8004 (tp) cc_final: 0.7497 (mp) REVERT: W 385 MET cc_start: 0.6630 (OUTLIER) cc_final: 0.6412 (mmp) REVERT: X 15 GLN cc_start: 0.8836 (mp10) cc_final: 0.8456 (mp10) REVERT: X 23 LYS cc_start: 0.8990 (mmmt) cc_final: 0.8526 (mtpt) REVERT: X 50 GLU cc_start: 0.8406 (mp0) cc_final: 0.8157 (mp0) REVERT: X 86 ASP cc_start: 0.6799 (t0) cc_final: 0.6372 (t0) REVERT: X 100 ILE cc_start: 0.8046 (mm) cc_final: 0.7807 (mm) REVERT: X 122 GLU cc_start: 0.8856 (tt0) cc_final: 0.8608 (pt0) REVERT: X 161 PHE cc_start: 0.7883 (m-80) cc_final: 0.7220 (m-80) REVERT: X 277 MET cc_start: 0.7932 (tmm) cc_final: 0.7583 (tmm) REVERT: X 283 ILE cc_start: 0.7425 (mt) cc_final: 0.6885 (mt) REVERT: X 291 PHE cc_start: 0.7812 (m-10) cc_final: 0.7542 (m-80) REVERT: X 385 MET cc_start: 0.7863 (mmm) cc_final: 0.7627 (tpt) REVERT: X 454 LEU cc_start: 0.7818 (mt) cc_final: 0.7001 (mt) REVERT: Y 48 ASP cc_start: 0.8500 (m-30) cc_final: 0.7897 (m-30) REVERT: Y 98 CYS cc_start: 0.8265 (m) cc_final: 0.7867 (m) REVERT: Y 106 MET cc_start: 0.8537 (tpp) cc_final: 0.8239 (mmp) REVERT: Y 110 GLU cc_start: 0.7488 (tp30) cc_final: 0.7067 (tm-30) REVERT: Y 138 GLU cc_start: 0.5439 (OUTLIER) cc_final: 0.5207 (tp30) REVERT: Y 201 ARG cc_start: 0.5618 (mtm110) cc_final: 0.4664 (ppp-140) REVERT: Y 211 MET cc_start: 0.8132 (OUTLIER) cc_final: 0.7591 (mmt) REVERT: Y 245 GLN cc_start: 0.7678 (mm-40) cc_final: 0.7218 (tm-30) REVERT: Y 251 VAL cc_start: 0.6453 (t) cc_final: 0.6124 (m) REVERT: Y 281 MET cc_start: 0.6174 (mtp) cc_final: 0.5423 (mmm) REVERT: Y 312 LYS cc_start: 0.9341 (ttpt) cc_final: 0.9060 (ttpp) REVERT: Z 74 MET cc_start: 0.6598 (mmt) cc_final: 0.6373 (mmt) REVERT: Z 157 MET cc_start: 0.6170 (OUTLIER) cc_final: 0.5930 (ppp) REVERT: Z 202 THR cc_start: 0.8521 (m) cc_final: 0.8246 (p) REVERT: Z 235 ASN cc_start: 0.7401 (t0) cc_final: 0.6949 (t0) REVERT: Z 385 MET cc_start: 0.7011 (tpt) cc_final: 0.6742 (tpt) REVERT: Z 399 ASP cc_start: 0.8892 (m-30) cc_final: 0.8493 (p0) REVERT: Z 443 PHE cc_start: 0.8237 (m-80) cc_final: 0.7943 (m-80) REVERT: a 12 LYS cc_start: 0.8763 (tttt) cc_final: 0.8349 (tptt) REVERT: a 15 GLN cc_start: 0.7579 (mp10) cc_final: 0.7226 (mp10) REVERT: a 40 THR cc_start: 0.4689 (t) cc_final: 0.4467 (t) REVERT: a 67 LYS cc_start: 0.9422 (tppp) cc_final: 0.9216 (tppt) REVERT: a 93 THR cc_start: 0.6767 (m) cc_final: 0.6156 (p) REVERT: a 106 MET cc_start: 0.8573 (mpp) cc_final: 0.7759 (mpp) REVERT: a 107 GLN cc_start: 0.9196 (mt0) cc_final: 0.8964 (mm-40) REVERT: a 260 LYS cc_start: 0.7427 (mmmt) cc_final: 0.7009 (mmmt) REVERT: a 277 MET cc_start: 0.3763 (ttm) cc_final: 0.3510 (ttp) REVERT: a 429 GLU cc_start: 0.8519 (mm-30) cc_final: 0.8107 (tm-30) REVERT: b 16 LEU cc_start: 0.9203 (mt) cc_final: 0.8812 (mm) REVERT: b 36 GLN cc_start: 0.8379 (tm-30) cc_final: 0.7950 (tm-30) REVERT: b 87 PRO cc_start: 0.6919 (Cg_exo) cc_final: 0.6634 (Cg_endo) REVERT: b 265 MET cc_start: 0.7216 (OUTLIER) cc_final: 0.6689 (ptt) REVERT: b 277 MET cc_start: 0.3283 (OUTLIER) cc_final: 0.2925 (mtt) REVERT: b 471 TYR cc_start: 0.5108 (m-80) cc_final: 0.4816 (m-80) outliers start: 483 outliers final: 121 residues processed: 2492 average time/residue: 1.3973 time to fit residues: 4919.2632 Evaluate side-chains 1827 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 155 poor density : 1672 time to evaluate : 7.494 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 158 PHE Chi-restraints excluded: chain A residue 200 ILE Chi-restraints excluded: chain A residue 280 HIS Chi-restraints excluded: chain B residue 89 THR Chi-restraints excluded: chain B residue 247 LEU Chi-restraints excluded: chain B residue 442 VAL Chi-restraints excluded: chain B residue 462 VAL Chi-restraints excluded: chain C residue 30 THR Chi-restraints excluded: chain C residue 69 ILE Chi-restraints excluded: chain C residue 126 SER Chi-restraints excluded: chain C residue 211 MET Chi-restraints excluded: chain C residue 224 THR Chi-restraints excluded: chain D residue 98 CYS Chi-restraints excluded: chain E residue 91 GLU Chi-restraints excluded: chain E residue 98 CYS Chi-restraints excluded: chain E residue 147 VAL Chi-restraints excluded: chain E residue 375 ASN Chi-restraints excluded: chain E residue 456 SER Chi-restraints excluded: chain E residue 470 GLU Chi-restraints excluded: chain F residue 339 VAL Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 424 LYS Chi-restraints excluded: chain F residue 445 ASP Chi-restraints excluded: chain G residue 82 THR Chi-restraints excluded: chain G residue 116 ILE Chi-restraints excluded: chain G residue 157 MET Chi-restraints excluded: chain G residue 302 THR Chi-restraints excluded: chain G residue 369 PHE Chi-restraints excluded: chain H residue 61 SER Chi-restraints excluded: chain H residue 246 THR Chi-restraints excluded: chain H residue 306 PHE Chi-restraints excluded: chain H residue 348 ARG Chi-restraints excluded: chain H residue 427 LEU Chi-restraints excluded: chain H residue 462 VAL Chi-restraints excluded: chain I residue 218 HIS Chi-restraints excluded: chain I residue 222 VAL Chi-restraints excluded: chain I residue 307 ILE Chi-restraints excluded: chain I residue 341 LEU Chi-restraints excluded: chain J residue 95 ILE Chi-restraints excluded: chain J residue 129 ILE Chi-restraints excluded: chain J residue 198 HIS Chi-restraints excluded: chain J residue 272 ASP Chi-restraints excluded: chain J residue 324 SER Chi-restraints excluded: chain J residue 388 LEU Chi-restraints excluded: chain K residue 105 THR Chi-restraints excluded: chain K residue 149 PHE Chi-restraints excluded: chain K residue 224 THR Chi-restraints excluded: chain K residue 246 THR Chi-restraints excluded: chain K residue 265 MET Chi-restraints excluded: chain K residue 281 MET Chi-restraints excluded: chain K residue 422 SER Chi-restraints excluded: chain K residue 444 THR Chi-restraints excluded: chain K residue 448 ILE Chi-restraints excluded: chain L residue 17 ILE Chi-restraints excluded: chain L residue 40 THR Chi-restraints excluded: chain L residue 159 LYS Chi-restraints excluded: chain L residue 265 MET Chi-restraints excluded: chain L residue 275 SER Chi-restraints excluded: chain M residue 38 HIS Chi-restraints excluded: chain M residue 57 MET Chi-restraints excluded: chain M residue 101 ILE Chi-restraints excluded: chain M residue 105 THR Chi-restraints excluded: chain M residue 127 THR Chi-restraints excluded: chain M residue 215 VAL Chi-restraints excluded: chain M residue 265 MET Chi-restraints excluded: chain N residue 224 THR Chi-restraints excluded: chain N residue 332 VAL Chi-restraints excluded: chain O residue 63 ILE Chi-restraints excluded: chain O residue 132 THR Chi-restraints excluded: chain O residue 200 ILE Chi-restraints excluded: chain O residue 234 PHE Chi-restraints excluded: chain O residue 261 THR Chi-restraints excluded: chain O residue 423 LEU Chi-restraints excluded: chain P residue 38 HIS Chi-restraints excluded: chain P residue 74 MET Chi-restraints excluded: chain P residue 151 SER Chi-restraints excluded: chain P residue 211 MET Chi-restraints excluded: chain P residue 265 MET Chi-restraints excluded: chain P residue 339 VAL Chi-restraints excluded: chain P residue 369 PHE Chi-restraints excluded: chain P residue 461 LYS Chi-restraints excluded: chain Q residue 25 VAL Chi-restraints excluded: chain Q residue 30 THR Chi-restraints excluded: chain Q residue 48 ASP Chi-restraints excluded: chain Q residue 145 ASP Chi-restraints excluded: chain Q residue 269 LEU Chi-restraints excluded: chain Q residue 391 ILE Chi-restraints excluded: chain R residue 38 HIS Chi-restraints excluded: chain R residue 62 SER Chi-restraints excluded: chain R residue 75 ILE Chi-restraints excluded: chain R residue 82 THR Chi-restraints excluded: chain R residue 154 SER Chi-restraints excluded: chain R residue 236 THR Chi-restraints excluded: chain R residue 279 VAL Chi-restraints excluded: chain R residue 306 PHE Chi-restraints excluded: chain R residue 331 LEU Chi-restraints excluded: chain R residue 369 PHE Chi-restraints excluded: chain S residue 48 ASP Chi-restraints excluded: chain S residue 98 CYS Chi-restraints excluded: chain S residue 115 ASN Chi-restraints excluded: chain S residue 157 MET Chi-restraints excluded: chain S residue 252 HIS Chi-restraints excluded: chain T residue 74 MET Chi-restraints excluded: chain T residue 228 ASN Chi-restraints excluded: chain T residue 302 THR Chi-restraints excluded: chain U residue 20 HIS Chi-restraints excluded: chain U residue 69 ILE Chi-restraints excluded: chain U residue 82 THR Chi-restraints excluded: chain U residue 123 TYR Chi-restraints excluded: chain U residue 133 VAL Chi-restraints excluded: chain U residue 202 THR Chi-restraints excluded: chain U residue 206 ASN Chi-restraints excluded: chain U residue 269 LEU Chi-restraints excluded: chain U residue 406 TYR Chi-restraints excluded: chain U residue 442 VAL Chi-restraints excluded: chain U residue 443 PHE Chi-restraints excluded: chain V residue 15 GLN Chi-restraints excluded: chain V residue 33 LYS Chi-restraints excluded: chain V residue 41 MET Chi-restraints excluded: chain V residue 82 THR Chi-restraints excluded: chain V residue 200 ILE Chi-restraints excluded: chain V residue 238 VAL Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 56 LYS Chi-restraints excluded: chain W residue 85 LEU Chi-restraints excluded: chain W residue 94 LEU Chi-restraints excluded: chain W residue 116 ILE Chi-restraints excluded: chain W residue 325 THR Chi-restraints excluded: chain W residue 385 MET Chi-restraints excluded: chain X residue 224 THR Chi-restraints excluded: chain X residue 383 LEU Chi-restraints excluded: chain X residue 462 VAL Chi-restraints excluded: chain Y residue 95 ILE Chi-restraints excluded: chain Y residue 138 GLU Chi-restraints excluded: chain Y residue 154 SER Chi-restraints excluded: chain Y residue 211 MET Chi-restraints excluded: chain Y residue 247 LEU Chi-restraints excluded: chain Y residue 352 ILE Chi-restraints excluded: chain Y residue 371 ASP Chi-restraints excluded: chain Z residue 41 MET Chi-restraints excluded: chain Z residue 76 LEU Chi-restraints excluded: chain Z residue 157 MET Chi-restraints excluded: chain Z residue 198 HIS Chi-restraints excluded: chain Z residue 275 SER Chi-restraints excluded: chain a residue 76 LEU Chi-restraints excluded: chain a residue 124 LEU Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 157 MET Chi-restraints excluded: chain a residue 442 VAL Chi-restraints excluded: chain a residue 469 LEU Chi-restraints excluded: chain b residue 206 ASN Chi-restraints excluded: chain b residue 265 MET Chi-restraints excluded: chain b residue 277 MET Chi-restraints excluded: chain b residue 462 VAL Chi-restraints excluded: chain b residue 469 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1149 random chunks: chunk 579 optimal weight: 8.9990 chunk 323 optimal weight: 3.9990 chunk 868 optimal weight: 20.0000 chunk 710 optimal weight: 8.9990 chunk 287 optimal weight: 7.9990 chunk 1045 optimal weight: 1.9990 chunk 1129 optimal weight: 20.0000 chunk 930 optimal weight: 3.9990 chunk 1036 optimal weight: 10.0000 chunk 356 optimal weight: 3.9990 chunk 838 optimal weight: 2.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 235 ASN A 280 HIS B 227 GLN B 326 ASN ** C 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 218 HIS C 280 HIS C 393 ASN D 218 HIS D 228 ASN D 280 HIS ** D 375 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 198 HIS E 218 HIS ** E 392 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 37 GLN G 14 HIS G 198 HIS ** G 273 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 115 ASN ** H 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 245 GLN ** H 313 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 20 HIS I 322 ASN ** I 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 253 ASN J 280 HIS K 322 ASN K 347 ASN ** L 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 467 HIS ** N 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 228 ASN ** N 313 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 313 HIS ** O 318 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 253 ASN ** Q 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 107 GLN Q 280 HIS Q 393 ASN Q 467 HIS R 253 ASN R 322 ASN R 326 ASN R 393 ASN ** S 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 218 HIS S 220 HIS S 322 ASN ** S 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 107 GLN ** T 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 15 GLN ** U 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 198 HIS U 228 ASN U 280 HIS ** V 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 107 GLN ** W 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 245 GLN ** X 278 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 280 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 467 HIS ** Y 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 198 HIS ** Y 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 326 ASN ** b 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7139 moved from start: 1.2153 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.245 93145 Z= 0.483 Angle : 1.012 23.516 125827 Z= 0.525 Chirality : 0.057 0.912 13618 Planarity : 0.007 0.097 16428 Dihedral : 6.111 86.634 12480 Min Nonbonded Distance : 1.980 Molprobity Statistics. All-atom Clashscore : 19.16 Ramachandran Plot: Outliers : 0.04 % Allowed : 3.36 % Favored : 96.60 % Rotamer: Outliers : 6.77 % Allowed : 18.82 % Favored : 74.41 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.50 (0.07), residues: 11486 helix: 0.26 (0.07), residues: 4365 sheet: -0.63 (0.10), residues: 2243 loop : -0.58 (0.09), residues: 4878 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.042 0.003 TRP P 24 HIS 0.024 0.002 HIS F 219 PHE 0.049 0.004 PHE V 51 TYR 0.040 0.003 TYR C 305 ARG 0.038 0.002 ARG M 111 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3074 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 657 poor density : 2417 time to evaluate : 7.708 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 13 SER cc_start: 0.4735 (OUTLIER) cc_final: 0.3673 (t) REVERT: A 16 LEU cc_start: 0.5867 (OUTLIER) cc_final: 0.4835 (tt) REVERT: A 33 LYS cc_start: 0.4254 (OUTLIER) cc_final: 0.3164 (tmmt) REVERT: A 157 MET cc_start: 0.4128 (OUTLIER) cc_final: 0.3826 (tpp) REVERT: A 158 PHE cc_start: 0.6112 (OUTLIER) cc_final: 0.5021 (p90) REVERT: A 235 ASN cc_start: 0.7244 (m110) cc_final: 0.6264 (m-40) REVERT: A 266 PRO cc_start: 0.9089 (Cg_exo) cc_final: 0.8884 (Cg_endo) REVERT: A 277 MET cc_start: 0.8165 (mmm) cc_final: 0.7800 (mtm) REVERT: A 446 GLU cc_start: 0.8696 (tp30) cc_final: 0.8337 (tm-30) REVERT: B 41 MET cc_start: 0.8413 (mpp) cc_final: 0.8206 (mpp) REVERT: B 211 MET cc_start: 0.6626 (ppp) cc_final: 0.6039 (ttm) REVERT: B 248 LYS cc_start: 0.7826 (OUTLIER) cc_final: 0.7378 (mmtm) REVERT: B 317 LEU cc_start: 0.8600 (mt) cc_final: 0.8343 (mt) REVERT: B 442 VAL cc_start: 0.5122 (OUTLIER) cc_final: 0.4816 (t) REVERT: B 446 GLU cc_start: 0.8677 (mp0) cc_final: 0.8442 (tm-30) REVERT: B 453 GLU cc_start: 0.8328 (mm-30) cc_final: 0.7830 (mm-30) REVERT: C 95 ILE cc_start: 0.6543 (mt) cc_final: 0.6220 (mp) REVERT: C 273 ASN cc_start: 0.9307 (m110) cc_final: 0.8817 (m-40) REVERT: C 302 THR cc_start: 0.7066 (m) cc_final: 0.6810 (p) REVERT: C 348 ARG cc_start: 0.7523 (mtt90) cc_final: 0.7020 (mpt180) REVERT: C 361 LYS cc_start: 0.8966 (mmmt) cc_final: 0.8748 (mppt) REVERT: C 403 LYS cc_start: 0.5367 (OUTLIER) cc_final: 0.4349 (ptpp) REVERT: C 458 GLU cc_start: 0.8759 (mt-10) cc_final: 0.8298 (pt0) REVERT: D 106 MET cc_start: 0.6391 (mmm) cc_final: 0.6182 (mmm) REVERT: D 107 GLN cc_start: 0.8502 (tp40) cc_final: 0.8213 (tm-30) REVERT: D 132 THR cc_start: 0.8744 (t) cc_final: 0.8492 (t) REVERT: D 253 ASN cc_start: 0.5879 (m-40) cc_final: 0.5367 (p0) REVERT: E 40 THR cc_start: 0.8397 (p) cc_final: 0.7800 (p) REVERT: E 157 MET cc_start: 0.6578 (mtt) cc_final: 0.6135 (mmt) REVERT: E 202 THR cc_start: 0.8646 (m) cc_final: 0.8192 (p) REVERT: E 211 MET cc_start: 0.6999 (tmm) cc_final: 0.6650 (tpp) REVERT: E 233 LYS cc_start: 0.8753 (tttm) cc_final: 0.7887 (tptp) REVERT: E 235 ASN cc_start: 0.7629 (OUTLIER) cc_final: 0.7228 (p0) REVERT: E 258 TYR cc_start: 0.7931 (m-80) cc_final: 0.7659 (m-80) REVERT: E 273 ASN cc_start: 0.7985 (t0) cc_final: 0.7494 (t0) REVERT: E 277 MET cc_start: 0.8551 (ptt) cc_final: 0.8306 (ptt) REVERT: E 278 HIS cc_start: 0.7820 (OUTLIER) cc_final: 0.6813 (m-70) REVERT: E 302 THR cc_start: 0.7321 (OUTLIER) cc_final: 0.7033 (p) REVERT: E 340 MET cc_start: 0.3783 (mmp) cc_final: 0.3430 (tpp) REVERT: E 368 ARG cc_start: 0.7354 (ptm160) cc_final: 0.7109 (ptm160) REVERT: F 101 ILE cc_start: 0.7837 (mm) cc_final: 0.7042 (tp) REVERT: F 106 MET cc_start: 0.7892 (mmm) cc_final: 0.7654 (mmm) REVERT: F 144 PHE cc_start: 0.7737 (m-80) cc_final: 0.7395 (m-10) REVERT: F 204 MET cc_start: 0.7293 (mmt) cc_final: 0.6933 (mmm) REVERT: F 265 MET cc_start: 0.3672 (mmm) cc_final: 0.3161 (mtp) REVERT: F 443 PHE cc_start: 0.8563 (OUTLIER) cc_final: 0.8130 (t80) REVERT: F 459 GLU cc_start: 0.8438 (tm-30) cc_final: 0.8140 (tm-30) REVERT: G 77 MET cc_start: 0.7008 (OUTLIER) cc_final: 0.6663 (mmm) REVERT: G 138 GLU cc_start: 0.6603 (mt-10) cc_final: 0.6023 (mp0) REVERT: G 368 ARG cc_start: 0.5488 (mmm160) cc_final: 0.5154 (mtm-85) REVERT: H 115 ASN cc_start: 0.5358 (m110) cc_final: 0.5008 (t0) REVERT: H 129 ILE cc_start: 0.8068 (mt) cc_final: 0.7777 (mp) REVERT: H 286 ASP cc_start: 0.7847 (t0) cc_final: 0.7383 (p0) REVERT: H 427 LEU cc_start: 0.6808 (OUTLIER) cc_final: 0.6522 (mp) REVERT: I 37 GLN cc_start: 0.8623 (mp10) cc_final: 0.8375 (mp10) REVERT: I 41 MET cc_start: 0.8622 (OUTLIER) cc_final: 0.7741 (ppp) REVERT: I 48 ASP cc_start: 0.7604 (m-30) cc_final: 0.6833 (p0) REVERT: I 86 ASP cc_start: 0.8121 (t0) cc_final: 0.7881 (t70) REVERT: I 93 THR cc_start: 0.7639 (t) cc_final: 0.7389 (t) REVERT: I 116 ILE cc_start: 0.9363 (mt) cc_final: 0.9024 (mt) REVERT: I 161 PHE cc_start: 0.6482 (m-80) cc_final: 0.5608 (m-80) REVERT: I 249 TYR cc_start: 0.8707 (t80) cc_final: 0.8507 (t80) REVERT: I 253 ASN cc_start: 0.8780 (m-40) cc_final: 0.8482 (m110) REVERT: I 256 ASP cc_start: 0.8731 (t0) cc_final: 0.8508 (t0) REVERT: I 283 ILE cc_start: 0.9327 (mt) cc_final: 0.9033 (tt) REVERT: I 299 LEU cc_start: 0.8694 (mt) cc_final: 0.8410 (mt) REVERT: J 51 PHE cc_start: 0.9247 (t80) cc_final: 0.8948 (t80) REVERT: J 106 MET cc_start: 0.7703 (OUTLIER) cc_final: 0.7372 (mpp) REVERT: J 148 LYS cc_start: 0.7831 (mmmt) cc_final: 0.7589 (tptt) REVERT: J 158 PHE cc_start: 0.5251 (OUTLIER) cc_final: 0.4814 (p90) REVERT: J 256 ASP cc_start: 0.9253 (t70) cc_final: 0.9017 (t0) REVERT: J 324 SER cc_start: 0.9439 (OUTLIER) cc_final: 0.9152 (p) REVERT: J 346 ARG cc_start: 0.7103 (mmm160) cc_final: 0.6783 (mmm160) REVERT: K 18 LYS cc_start: 0.8578 (tmmt) cc_final: 0.8353 (ttmm) REVERT: K 37 GLN cc_start: 0.8451 (mm-40) cc_final: 0.8126 (mp10) REVERT: K 86 ASP cc_start: 0.7872 (t0) cc_final: 0.7552 (t0) REVERT: K 115 ASN cc_start: 0.7384 (t0) cc_final: 0.6820 (t0) REVERT: K 210 GLU cc_start: 0.8905 (mm-30) cc_final: 0.8600 (mp0) REVERT: K 347 ASN cc_start: 0.7135 (OUTLIER) cc_final: 0.6706 (t0) REVERT: K 348 ARG cc_start: 0.7978 (mtm180) cc_final: 0.7402 (mtt180) REVERT: K 423 LEU cc_start: 0.7030 (OUTLIER) cc_final: 0.6269 (mm) REVERT: K 457 GLU cc_start: 0.8037 (OUTLIER) cc_final: 0.7661 (pp20) REVERT: L 15 GLN cc_start: 0.8717 (OUTLIER) cc_final: 0.8298 (mp10) REVERT: L 432 LYS cc_start: 0.8447 (tppt) cc_final: 0.8237 (mmmt) REVERT: M 45 ASP cc_start: 0.7891 (OUTLIER) cc_final: 0.7495 (m-30) REVERT: M 106 MET cc_start: 0.6932 (mpp) cc_final: 0.6274 (mpp) REVERT: M 142 PHE cc_start: 0.8025 (m-80) cc_final: 0.7641 (m-80) REVERT: M 157 MET cc_start: 0.5122 (OUTLIER) cc_final: 0.4619 (ppp) REVERT: M 247 LEU cc_start: 0.9071 (tp) cc_final: 0.8854 (tp) REVERT: M 425 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7536 (pm20) REVERT: M 429 GLU cc_start: 0.8033 (tp30) cc_final: 0.7553 (tp30) REVERT: N 14 HIS cc_start: 0.7405 (OUTLIER) cc_final: 0.6852 (t-170) REVERT: N 36 GLN cc_start: 0.7988 (pp30) cc_final: 0.6907 (tt0) REVERT: N 37 GLN cc_start: 0.8067 (tp40) cc_final: 0.7476 (mm110) REVERT: N 79 ASP cc_start: 0.8239 (t0) cc_final: 0.7970 (t0) REVERT: N 106 MET cc_start: 0.6960 (tpp) cc_final: 0.6169 (mmt) REVERT: N 110 GLU cc_start: 0.7289 (tp30) cc_final: 0.6809 (tp30) REVERT: N 204 MET cc_start: 0.7771 (OUTLIER) cc_final: 0.7554 (mpp) REVERT: N 347 ASN cc_start: 0.6019 (t0) cc_final: 0.5347 (m110) REVERT: N 365 ILE cc_start: 0.7841 (OUTLIER) cc_final: 0.7528 (mm) REVERT: N 471 TYR cc_start: 0.2898 (m-80) cc_final: 0.1832 (m-80) REVERT: O 134 PHE cc_start: 0.7275 (OUTLIER) cc_final: 0.7002 (t80) REVERT: O 200 ILE cc_start: 0.7875 (OUTLIER) cc_final: 0.7644 (pp) REVERT: O 227 GLN cc_start: 0.8247 (mt0) cc_final: 0.7599 (mp10) REVERT: O 233 LYS cc_start: 0.8729 (mmmm) cc_final: 0.8441 (mmmm) REVERT: O 236 THR cc_start: 0.8664 (p) cc_final: 0.8376 (p) REVERT: O 247 LEU cc_start: 0.7555 (OUTLIER) cc_final: 0.7301 (tm) REVERT: O 394 LYS cc_start: 0.8222 (mptt) cc_final: 0.8006 (mmmm) REVERT: P 15 GLN cc_start: 0.8167 (pp30) cc_final: 0.7818 (pp30) REVERT: P 95 ILE cc_start: 0.7399 (mp) cc_final: 0.7184 (mp) REVERT: P 131 ASP cc_start: 0.8473 (m-30) cc_final: 0.8201 (p0) REVERT: P 150 LYS cc_start: 0.8932 (tmmt) cc_final: 0.8683 (tmmm) REVERT: P 161 PHE cc_start: 0.7765 (m-10) cc_final: 0.6482 (m-10) REVERT: P 211 MET cc_start: 0.7376 (OUTLIER) cc_final: 0.7022 (ttm) REVERT: P 253 ASN cc_start: 0.8813 (m-40) cc_final: 0.8455 (m-40) REVERT: P 256 ASP cc_start: 0.8790 (m-30) cc_final: 0.8443 (t0) REVERT: P 340 MET cc_start: 0.5743 (tpp) cc_final: 0.4702 (mpt) REVERT: P 365 ILE cc_start: 0.8061 (OUTLIER) cc_final: 0.7397 (mm) REVERT: P 423 LEU cc_start: 0.8707 (OUTLIER) cc_final: 0.8332 (tm) REVERT: P 453 GLU cc_start: 0.8896 (mm-30) cc_final: 0.8536 (mm-30) REVERT: P 461 LYS cc_start: 0.9070 (tppp) cc_final: 0.8782 (tptt) REVERT: Q 23 LYS cc_start: 0.8454 (ttpt) cc_final: 0.8159 (ttpp) REVERT: Q 95 ILE cc_start: 0.7509 (mt) cc_final: 0.7232 (mp) REVERT: Q 134 PHE cc_start: 0.9080 (m-80) cc_final: 0.8815 (m-80) REVERT: Q 202 THR cc_start: 0.9050 (m) cc_final: 0.8805 (p) REVERT: Q 206 ASN cc_start: 0.9117 (m-40) cc_final: 0.8828 (m-40) REVERT: Q 243 GLU cc_start: 0.8437 (mt-10) cc_final: 0.7807 (pt0) REVERT: Q 258 TYR cc_start: 0.8231 (m-80) cc_final: 0.7939 (m-80) REVERT: Q 273 ASN cc_start: 0.8906 (m-40) cc_final: 0.8666 (m-40) REVERT: Q 307 ILE cc_start: 0.9055 (mt) cc_final: 0.8830 (mt) REVERT: Q 340 MET cc_start: 0.6113 (mmm) cc_final: 0.5505 (tpp) REVERT: Q 385 MET cc_start: 0.8364 (tpt) cc_final: 0.8018 (tpt) REVERT: R 157 MET cc_start: 0.6004 (OUTLIER) cc_final: 0.5711 (tpt) REVERT: R 202 THR cc_start: 0.8113 (m) cc_final: 0.7787 (p) REVERT: R 249 TYR cc_start: 0.8044 (t80) cc_final: 0.7651 (t80) REVERT: R 253 ASN cc_start: 0.8400 (m110) cc_final: 0.7946 (p0) REVERT: R 277 MET cc_start: 0.8239 (ttp) cc_final: 0.7674 (ttp) REVERT: R 445 ASP cc_start: 0.8578 (m-30) cc_final: 0.8310 (m-30) REVERT: R 446 GLU cc_start: 0.8949 (tm-30) cc_final: 0.8695 (pp20) REVERT: R 449 ASP cc_start: 0.8375 (m-30) cc_final: 0.8141 (m-30) REVERT: S 41 MET cc_start: 0.7748 (tpp) cc_final: 0.7532 (mmm) REVERT: S 48 ASP cc_start: 0.6682 (OUTLIER) cc_final: 0.5421 (t0) REVERT: S 52 PHE cc_start: 0.7658 (m-80) cc_final: 0.7354 (m-80) REVERT: S 101 ILE cc_start: 0.8484 (tt) cc_final: 0.7929 (pp) REVERT: S 157 MET cc_start: 0.7170 (mtt) cc_final: 0.6958 (mtt) REVERT: S 216 GLU cc_start: 0.8236 (mt-10) cc_final: 0.8022 (mm-30) REVERT: S 265 MET cc_start: 0.6670 (mmm) cc_final: 0.6435 (mtt) REVERT: S 272 ASP cc_start: 0.7525 (m-30) cc_final: 0.7252 (t70) REVERT: S 331 LEU cc_start: 0.7521 (OUTLIER) cc_final: 0.7260 (pp) REVERT: T 53 GLU cc_start: 0.7886 (pp20) cc_final: 0.7412 (mm-30) REVERT: T 138 GLU cc_start: 0.7228 (mt-10) cc_final: 0.6223 (mp0) REVERT: T 233 LYS cc_start: 0.6297 (OUTLIER) cc_final: 0.5915 (ptpp) REVERT: T 234 PHE cc_start: 0.5634 (m-10) cc_final: 0.5027 (m-10) REVERT: T 242 ASP cc_start: 0.7738 (m-30) cc_final: 0.7394 (m-30) REVERT: T 281 MET cc_start: 0.7722 (mmm) cc_final: 0.7498 (mmm) REVERT: T 288 LYS cc_start: 0.8494 (tppt) cc_final: 0.8166 (tptp) REVERT: T 402 ASP cc_start: 0.6976 (t0) cc_final: 0.6699 (t0) REVERT: T 443 PHE cc_start: 0.5006 (OUTLIER) cc_final: 0.4077 (t80) REVERT: T 470 GLU cc_start: 0.8043 (mt-10) cc_final: 0.7739 (mt-10) REVERT: U 13 SER cc_start: 0.8194 (t) cc_final: 0.7974 (m) REVERT: U 15 GLN cc_start: 0.6573 (OUTLIER) cc_final: 0.6231 (tp40) REVERT: U 86 ASP cc_start: 0.8216 (t0) cc_final: 0.7876 (t0) REVERT: U 93 THR cc_start: 0.8334 (m) cc_final: 0.7888 (p) REVERT: U 157 MET cc_start: 0.3323 (OUTLIER) cc_final: 0.3060 (ttt) REVERT: U 158 PHE cc_start: 0.8312 (OUTLIER) cc_final: 0.8089 (p90) REVERT: U 160 ILE cc_start: 0.9340 (mm) cc_final: 0.8836 (pp) REVERT: U 227 GLN cc_start: 0.8000 (mp10) cc_final: 0.7365 (mp10) REVERT: U 330 ARG cc_start: 0.6823 (OUTLIER) cc_final: 0.6497 (mtp-110) REVERT: U 340 MET cc_start: 0.7235 (mpt) cc_final: 0.6957 (mmt) REVERT: U 406 TYR cc_start: 0.5535 (OUTLIER) cc_final: 0.4597 (t80) REVERT: V 41 MET cc_start: 0.7228 (ppp) cc_final: 0.6995 (ppp) REVERT: V 157 MET cc_start: 0.3951 (OUTLIER) cc_final: 0.3508 (ttt) REVERT: V 204 MET cc_start: 0.8926 (OUTLIER) cc_final: 0.8576 (mmt) REVERT: V 214 VAL cc_start: 0.7777 (OUTLIER) cc_final: 0.7001 (p) REVERT: V 216 GLU cc_start: 0.6347 (mm-30) cc_final: 0.5788 (mp0) REVERT: V 227 GLN cc_start: 0.8148 (tt0) cc_final: 0.6774 (tt0) REVERT: V 243 GLU cc_start: 0.8159 (mt-10) cc_final: 0.7953 (mt-10) REVERT: V 251 VAL cc_start: 0.7623 (t) cc_final: 0.7329 (p) REVERT: V 283 ILE cc_start: 0.8415 (mt) cc_final: 0.8105 (mm) REVERT: V 329 LYS cc_start: 0.7779 (ptmm) cc_final: 0.7491 (ptpp) REVERT: V 347 ASN cc_start: 0.7054 (t0) cc_final: 0.6002 (m110) REVERT: V 396 HIS cc_start: 0.7498 (t70) cc_final: 0.7262 (t70) REVERT: V 449 ASP cc_start: 0.8541 (m-30) cc_final: 0.8124 (m-30) REVERT: V 457 GLU cc_start: 0.7561 (OUTLIER) cc_final: 0.7152 (pp20) REVERT: W 23 LYS cc_start: 0.8991 (mmtp) cc_final: 0.8710 (mmmm) REVERT: W 48 ASP cc_start: 0.7957 (p0) cc_final: 0.7553 (p0) REVERT: W 50 GLU cc_start: 0.9163 (mm-30) cc_final: 0.8837 (mp0) REVERT: W 66 TRP cc_start: 0.7441 (m-10) cc_final: 0.7070 (m-10) REVERT: W 67 LYS cc_start: 0.8881 (pmtt) cc_final: 0.8249 (mmmt) REVERT: W 86 ASP cc_start: 0.7652 (t0) cc_final: 0.7143 (t70) REVERT: W 94 LEU cc_start: 0.9099 (OUTLIER) cc_final: 0.8875 (tm) REVERT: W 256 ASP cc_start: 0.8002 (t70) cc_final: 0.7759 (t0) REVERT: W 341 LEU cc_start: 0.8615 (tp) cc_final: 0.8269 (tm) REVERT: W 393 ASN cc_start: 0.8916 (t0) cc_final: 0.8663 (t0) REVERT: W 449 ASP cc_start: 0.8718 (m-30) cc_final: 0.8463 (m-30) REVERT: W 456 SER cc_start: 0.8277 (p) cc_final: 0.8038 (p) REVERT: X 24 TRP cc_start: 0.8440 (m100) cc_final: 0.7971 (m100) REVERT: X 67 LYS cc_start: 0.8497 (mmmt) cc_final: 0.8280 (mmmm) REVERT: X 157 MET cc_start: 0.6634 (tmm) cc_final: 0.6197 (ppp) REVERT: X 227 GLN cc_start: 0.7325 (tm-30) cc_final: 0.6946 (tm-30) REVERT: X 457 GLU cc_start: 0.8947 (pp20) cc_final: 0.8710 (pp20) REVERT: X 470 GLU cc_start: 0.8782 (mm-30) cc_final: 0.8298 (mt-10) REVERT: Y 24 TRP cc_start: 0.4863 (OUTLIER) cc_final: 0.3439 (m-90) REVERT: Y 90 GLU cc_start: 0.8969 (OUTLIER) cc_final: 0.8642 (mm-30) REVERT: Y 91 GLU cc_start: 0.8414 (mm-30) cc_final: 0.7867 (pt0) REVERT: Y 106 MET cc_start: 0.8933 (tpp) cc_final: 0.8706 (mmp) REVERT: Y 149 PHE cc_start: 0.8117 (p90) cc_final: 0.7666 (p90) REVERT: Y 281 MET cc_start: 0.8077 (OUTLIER) cc_final: 0.7787 (mmm) REVERT: Y 328 TYR cc_start: 0.7194 (m-10) cc_final: 0.6985 (m-10) REVERT: Y 347 ASN cc_start: 0.5826 (t0) cc_final: 0.5431 (m110) REVERT: Y 365 ILE cc_start: 0.9049 (mm) cc_final: 0.8792 (pp) REVERT: Y 453 GLU cc_start: 0.8910 (OUTLIER) cc_final: 0.8671 (pp20) REVERT: Z 36 GLN cc_start: 0.9209 (tt0) cc_final: 0.8904 (mt0) REVERT: Z 95 ILE cc_start: 0.8400 (mp) cc_final: 0.8176 (mp) REVERT: Z 154 SER cc_start: 0.7580 (m) cc_final: 0.7108 (p) REVERT: Z 157 MET cc_start: 0.7569 (OUTLIER) cc_final: 0.6795 (ppp) REVERT: Z 159 LYS cc_start: 0.7268 (mmtt) cc_final: 0.6894 (mptt) REVERT: Z 224 THR cc_start: 0.8509 (p) cc_final: 0.8267 (t) REVERT: Z 399 ASP cc_start: 0.8901 (m-30) cc_final: 0.8610 (p0) REVERT: Z 458 GLU cc_start: 0.8748 (OUTLIER) cc_final: 0.8203 (mp0) REVERT: Z 472 ASP cc_start: 0.8441 (m-30) cc_final: 0.8186 (m-30) REVERT: a 12 LYS cc_start: 0.8966 (tttt) cc_final: 0.8736 (ttpp) REVERT: a 15 GLN cc_start: 0.7873 (mp10) cc_final: 0.7569 (mp10) REVERT: a 37 GLN cc_start: 0.7649 (tm-30) cc_final: 0.6973 (tm-30) REVERT: a 74 MET cc_start: 0.6170 (mmm) cc_final: 0.5835 (mmm) REVERT: a 95 ILE cc_start: 0.8759 (mt) cc_final: 0.8477 (mm) REVERT: a 106 MET cc_start: 0.9090 (mpp) cc_final: 0.8352 (mpp) REVERT: a 206 ASN cc_start: 0.8962 (OUTLIER) cc_final: 0.7645 (t0) REVERT: a 429 GLU cc_start: 0.8825 (mm-30) cc_final: 0.8356 (mt-10) REVERT: b 36 GLN cc_start: 0.8539 (tm-30) cc_final: 0.8243 (tm-30) REVERT: b 37 GLN cc_start: 0.8548 (OUTLIER) cc_final: 0.8215 (tm-30) REVERT: b 142 PHE cc_start: 0.8299 (m-80) cc_final: 0.7932 (m-80) REVERT: b 200 ILE cc_start: 0.7167 (mm) cc_final: 0.6924 (tp) REVERT: b 234 PHE cc_start: 0.7677 (p90) cc_final: 0.7462 (p90) REVERT: b 320 PHE cc_start: 0.6581 (OUTLIER) cc_final: 0.6227 (t80) REVERT: b 331 LEU cc_start: 0.8268 (mt) cc_final: 0.7400 (tp) REVERT: b 347 ASN cc_start: 0.7089 (t0) cc_final: 0.6074 (m110) REVERT: b 371 ASP cc_start: 0.7955 (OUTLIER) cc_final: 0.7445 (t0) REVERT: b 469 LEU cc_start: 0.7098 (OUTLIER) cc_final: 0.6668 (tm) REVERT: b 472 ASP cc_start: 0.8560 (m-30) cc_final: 0.8306 (m-30) outliers start: 657 outliers final: 141 residues processed: 2825 average time/residue: 1.4203 time to fit residues: 5661.5779 Evaluate side-chains 1935 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 201 poor density : 1734 time to evaluate : 7.651 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 SER Chi-restraints excluded: chain A residue 16 LEU Chi-restraints excluded: chain A residue 33 LYS Chi-restraints excluded: chain A residue 82 THR Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 123 TYR Chi-restraints excluded: chain A residue 157 MET Chi-restraints excluded: chain A residue 158 PHE Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain B residue 38 HIS Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 98 CYS Chi-restraints excluded: chain B residue 248 LYS Chi-restraints excluded: chain B residue 358 SER Chi-restraints excluded: chain B residue 389 ASP Chi-restraints excluded: chain B residue 442 VAL Chi-restraints excluded: chain B residue 448 ILE Chi-restraints excluded: chain C residue 56 LYS Chi-restraints excluded: chain C residue 59 ASP Chi-restraints excluded: chain C residue 69 ILE Chi-restraints excluded: chain C residue 224 THR Chi-restraints excluded: chain C residue 322 ASN Chi-restraints excluded: chain C residue 403 LYS Chi-restraints excluded: chain D residue 75 ILE Chi-restraints excluded: chain D residue 81 SER Chi-restraints excluded: chain D residue 290 THR Chi-restraints excluded: chain D residue 291 PHE Chi-restraints excluded: chain E residue 228 ASN Chi-restraints excluded: chain E residue 235 ASN Chi-restraints excluded: chain E residue 278 HIS Chi-restraints excluded: chain E residue 294 GLU Chi-restraints excluded: chain E residue 302 THR Chi-restraints excluded: chain E residue 322 ASN Chi-restraints excluded: chain E residue 331 LEU Chi-restraints excluded: chain E residue 443 PHE Chi-restraints excluded: chain F residue 48 ASP Chi-restraints excluded: chain F residue 115 ASN Chi-restraints excluded: chain F residue 224 THR Chi-restraints excluded: chain F residue 262 VAL Chi-restraints excluded: chain F residue 272 ASP Chi-restraints excluded: chain F residue 443 PHE Chi-restraints excluded: chain G residue 77 MET Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain G residue 211 MET Chi-restraints excluded: chain G residue 302 THR Chi-restraints excluded: chain G residue 369 PHE Chi-restraints excluded: chain H residue 72 SER Chi-restraints excluded: chain H residue 75 ILE Chi-restraints excluded: chain H residue 93 THR Chi-restraints excluded: chain H residue 124 LEU Chi-restraints excluded: chain H residue 246 THR Chi-restraints excluded: chain H residue 263 THR Chi-restraints excluded: chain H residue 427 LEU Chi-restraints excluded: chain H residue 444 THR Chi-restraints excluded: chain I residue 22 VAL Chi-restraints excluded: chain I residue 41 MET Chi-restraints excluded: chain I residue 201 ARG Chi-restraints excluded: chain I residue 224 THR Chi-restraints excluded: chain J residue 37 GLN Chi-restraints excluded: chain J residue 93 THR Chi-restraints excluded: chain J residue 106 MET Chi-restraints excluded: chain J residue 158 PHE Chi-restraints excluded: chain J residue 324 SER Chi-restraints excluded: chain K residue 75 ILE Chi-restraints excluded: chain K residue 149 PHE Chi-restraints excluded: chain K residue 160 ILE Chi-restraints excluded: chain K residue 246 THR Chi-restraints excluded: chain K residue 247 LEU Chi-restraints excluded: chain K residue 327 SER Chi-restraints excluded: chain K residue 347 ASN Chi-restraints excluded: chain K residue 423 LEU Chi-restraints excluded: chain K residue 442 VAL Chi-restraints excluded: chain K residue 444 THR Chi-restraints excluded: chain K residue 457 GLU Chi-restraints excluded: chain L residue 15 GLN Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 58 PHE Chi-restraints excluded: chain L residue 101 ILE Chi-restraints excluded: chain L residue 260 LYS Chi-restraints excluded: chain L residue 422 SER Chi-restraints excluded: chain L residue 462 VAL Chi-restraints excluded: chain M residue 31 ASP Chi-restraints excluded: chain M residue 45 ASP Chi-restraints excluded: chain M residue 47 LEU Chi-restraints excluded: chain M residue 49 ASP Chi-restraints excluded: chain M residue 94 LEU Chi-restraints excluded: chain M residue 157 MET Chi-restraints excluded: chain M residue 425 GLU Chi-restraints excluded: chain N residue 14 HIS Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 116 ILE Chi-restraints excluded: chain N residue 161 PHE Chi-restraints excluded: chain N residue 204 MET Chi-restraints excluded: chain N residue 215 VAL Chi-restraints excluded: chain N residue 224 THR Chi-restraints excluded: chain N residue 310 ILE Chi-restraints excluded: chain N residue 330 ARG Chi-restraints excluded: chain N residue 365 ILE Chi-restraints excluded: chain N residue 438 THR Chi-restraints excluded: chain N residue 461 LYS Chi-restraints excluded: chain O residue 97 VAL Chi-restraints excluded: chain O residue 132 THR Chi-restraints excluded: chain O residue 134 PHE Chi-restraints excluded: chain O residue 200 ILE Chi-restraints excluded: chain O residue 234 PHE Chi-restraints excluded: chain O residue 247 LEU Chi-restraints excluded: chain O residue 466 VAL Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 89 THR Chi-restraints excluded: chain P residue 153 ILE Chi-restraints excluded: chain P residue 211 MET Chi-restraints excluded: chain P residue 339 VAL Chi-restraints excluded: chain P residue 365 ILE Chi-restraints excluded: chain P residue 423 LEU Chi-restraints excluded: chain P residue 442 VAL Chi-restraints excluded: chain P residue 460 ILE Chi-restraints excluded: chain P residue 472 ASP Chi-restraints excluded: chain Q residue 25 VAL Chi-restraints excluded: chain Q residue 30 THR Chi-restraints excluded: chain Q residue 262 VAL Chi-restraints excluded: chain Q residue 391 ILE Chi-restraints excluded: chain R residue 116 ILE Chi-restraints excluded: chain R residue 154 SER Chi-restraints excluded: chain R residue 157 MET Chi-restraints excluded: chain R residue 200 ILE Chi-restraints excluded: chain R residue 354 ILE Chi-restraints excluded: chain S residue 21 ASP Chi-restraints excluded: chain S residue 48 ASP Chi-restraints excluded: chain S residue 135 VAL Chi-restraints excluded: chain S residue 151 SER Chi-restraints excluded: chain S residue 234 PHE Chi-restraints excluded: chain S residue 273 ASN Chi-restraints excluded: chain S residue 331 LEU Chi-restraints excluded: chain S residue 442 VAL Chi-restraints excluded: chain T residue 47 LEU Chi-restraints excluded: chain T residue 84 VAL Chi-restraints excluded: chain T residue 206 ASN Chi-restraints excluded: chain T residue 233 LYS Chi-restraints excluded: chain T residue 236 THR Chi-restraints excluded: chain T residue 258 TYR Chi-restraints excluded: chain T residue 302 THR Chi-restraints excluded: chain T residue 310 ILE Chi-restraints excluded: chain T residue 443 PHE Chi-restraints excluded: chain U residue 15 GLN Chi-restraints excluded: chain U residue 20 HIS Chi-restraints excluded: chain U residue 25 VAL Chi-restraints excluded: chain U residue 133 VAL Chi-restraints excluded: chain U residue 157 MET Chi-restraints excluded: chain U residue 158 PHE Chi-restraints excluded: chain U residue 210 GLU Chi-restraints excluded: chain U residue 213 LEU Chi-restraints excluded: chain U residue 252 HIS Chi-restraints excluded: chain U residue 330 ARG Chi-restraints excluded: chain U residue 351 SER Chi-restraints excluded: chain U residue 406 TYR Chi-restraints excluded: chain V residue 33 LYS Chi-restraints excluded: chain V residue 142 PHE Chi-restraints excluded: chain V residue 153 ILE Chi-restraints excluded: chain V residue 157 MET Chi-restraints excluded: chain V residue 204 MET Chi-restraints excluded: chain V residue 214 VAL Chi-restraints excluded: chain V residue 317 LEU Chi-restraints excluded: chain V residue 457 GLU Chi-restraints excluded: chain W residue 27 LEU Chi-restraints excluded: chain W residue 85 LEU Chi-restraints excluded: chain W residue 94 LEU Chi-restraints excluded: chain W residue 135 VAL Chi-restraints excluded: chain W residue 158 PHE Chi-restraints excluded: chain W residue 213 LEU Chi-restraints excluded: chain W residue 232 VAL Chi-restraints excluded: chain W residue 332 VAL Chi-restraints excluded: chain X residue 460 ILE Chi-restraints excluded: chain X residue 466 VAL Chi-restraints excluded: chain Y residue 24 TRP Chi-restraints excluded: chain Y residue 90 GLU Chi-restraints excluded: chain Y residue 135 VAL Chi-restraints excluded: chain Y residue 200 ILE Chi-restraints excluded: chain Y residue 281 MET Chi-restraints excluded: chain Y residue 325 THR Chi-restraints excluded: chain Y residue 395 ILE Chi-restraints excluded: chain Y residue 453 GLU Chi-restraints excluded: chain Z residue 157 MET Chi-restraints excluded: chain Z residue 269 LEU Chi-restraints excluded: chain Z residue 458 GLU Chi-restraints excluded: chain a residue 40 THR Chi-restraints excluded: chain a residue 124 LEU Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 206 ASN Chi-restraints excluded: chain a residue 332 VAL Chi-restraints excluded: chain a residue 442 VAL Chi-restraints excluded: chain a residue 469 LEU Chi-restraints excluded: chain b residue 37 GLN Chi-restraints excluded: chain b residue 89 THR Chi-restraints excluded: chain b residue 96 LEU Chi-restraints excluded: chain b residue 133 VAL Chi-restraints excluded: chain b residue 158 PHE Chi-restraints excluded: chain b residue 252 HIS Chi-restraints excluded: chain b residue 320 PHE Chi-restraints excluded: chain b residue 352 ILE Chi-restraints excluded: chain b residue 371 ASP Chi-restraints excluded: chain b residue 469 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1149 random chunks: chunk 1032 optimal weight: 9.9990 chunk 785 optimal weight: 20.0000 chunk 542 optimal weight: 3.9990 chunk 115 optimal weight: 0.9980 chunk 498 optimal weight: 2.9990 chunk 701 optimal weight: 6.9990 chunk 1049 optimal weight: 7.9990 chunk 1110 optimal weight: 4.9990 chunk 548 optimal weight: 10.0000 chunk 994 optimal weight: 10.0000 chunk 299 optimal weight: 9.9990 overall best weight: 3.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 392 GLN B 393 ASN C 38 HIS C 280 HIS ** C 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 393 ASN E 198 HIS E 227 GLN ** E 392 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 115 ASN ** F 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 273 ASN G 14 HIS G 235 ASN G 278 HIS G 375 ASN ** G 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 15 GLN H 38 HIS H 318 ASN H 393 ASN I 228 ASN I 322 ASN J 37 GLN J 115 ASN J 253 ASN J 278 HIS J 326 ASN J 347 ASN K 322 ASN L 36 GLN ** L 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 245 GLN L 322 ASN M 15 GLN M 227 GLN M 280 HIS M 289 ASN M 326 ASN N 273 ASN O 228 ASN O 253 ASN O 318 ASN ** P 326 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 467 HIS ** Q 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 220 HIS Q 280 HIS R 318 ASN R 375 ASN R 467 HIS S 15 GLN ** S 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 37 GLN S 227 GLN S 280 HIS S 322 ASN S 393 ASN ** T 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 20 HIS T 220 HIS U 15 GLN U 280 HIS ** V 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 326 ASN ** V 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 245 GLN X 280 HIS ** Y 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 228 ASN ** b 289 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 58 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7986 moved from start: 1.6101 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.305 93145 Z= 0.435 Angle : 0.916 16.110 125827 Z= 0.475 Chirality : 0.054 0.577 13618 Planarity : 0.006 0.089 16428 Dihedral : 5.773 83.261 12474 Min Nonbonded Distance : 1.922 Molprobity Statistics. All-atom Clashscore : 15.76 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.45 % Favored : 96.52 % Rotamer: Outliers : 6.56 % Allowed : 23.06 % Favored : 70.39 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.31 (0.08), residues: 11486 helix: 0.58 (0.07), residues: 4340 sheet: -0.64 (0.10), residues: 2190 loop : -0.57 (0.09), residues: 4956 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.059 0.003 TRP F 66 HIS 0.021 0.002 HIS Y 467 PHE 0.066 0.003 PHE a 447 TYR 0.034 0.003 TYR G 328 ARG 0.025 0.001 ARG D 346 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2614 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 636 poor density : 1978 time to evaluate : 7.945 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: A 138 GLU cc_start: 0.7336 (tt0) cc_final: 0.7132 (pp20) REVERT: A 216 GLU cc_start: 0.7187 (mt-10) cc_final: 0.6951 (mt-10) REVERT: A 230 ILE cc_start: 0.8737 (mt) cc_final: 0.8453 (mp) REVERT: A 449 ASP cc_start: 0.8896 (t0) cc_final: 0.8325 (m-30) REVERT: A 469 LEU cc_start: 0.7530 (tp) cc_final: 0.7102 (tp) REVERT: B 23 LYS cc_start: 0.6952 (pptt) cc_final: 0.6751 (pptt) REVERT: B 53 GLU cc_start: 0.6310 (mm-30) cc_final: 0.5580 (mm-30) REVERT: B 110 GLU cc_start: 0.8239 (tp30) cc_final: 0.7739 (tp30) REVERT: B 237 LEU cc_start: 0.8754 (OUTLIER) cc_final: 0.8478 (tp) REVERT: B 302 THR cc_start: 0.8784 (m) cc_final: 0.8570 (p) REVERT: B 310 ILE cc_start: 0.9306 (OUTLIER) cc_final: 0.9012 (mt) REVERT: B 449 ASP cc_start: 0.9193 (m-30) cc_final: 0.8742 (m-30) REVERT: B 453 GLU cc_start: 0.8768 (mm-30) cc_final: 0.8289 (mm-30) REVERT: B 457 GLU cc_start: 0.8471 (mm-30) cc_final: 0.8102 (mm-30) REVERT: C 122 GLU cc_start: 0.8942 (OUTLIER) cc_final: 0.8702 (pp20) REVERT: C 145 ASP cc_start: 0.8565 (m-30) cc_final: 0.8323 (m-30) REVERT: C 146 GLU cc_start: 0.8390 (tm-30) cc_final: 0.7989 (pp20) REVERT: C 148 LYS cc_start: 0.8565 (tppt) cc_final: 0.8287 (tppt) REVERT: C 154 SER cc_start: 0.6716 (p) cc_final: 0.5869 (t) REVERT: C 202 THR cc_start: 0.8237 (m) cc_final: 0.8006 (p) REVERT: C 346 ARG cc_start: 0.7721 (ptm-80) cc_final: 0.7389 (ptp-110) REVERT: C 356 TYR cc_start: 0.8353 (t80) cc_final: 0.8073 (t80) REVERT: C 393 ASN cc_start: 0.8802 (OUTLIER) cc_final: 0.8345 (t0) REVERT: C 446 GLU cc_start: 0.9106 (mp0) cc_final: 0.8901 (mp0) REVERT: C 453 GLU cc_start: 0.8636 (mm-30) cc_final: 0.8389 (mp0) REVERT: C 458 GLU cc_start: 0.8894 (mt-10) cc_final: 0.8479 (pt0) REVERT: D 77 MET cc_start: 0.7817 (OUTLIER) cc_final: 0.7027 (mmm) REVERT: D 116 ILE cc_start: 0.6323 (OUTLIER) cc_final: 0.5969 (pt) REVERT: D 216 GLU cc_start: 0.8445 (tt0) cc_final: 0.8241 (tt0) REVERT: D 242 ASP cc_start: 0.8550 (m-30) cc_final: 0.8347 (m-30) REVERT: D 245 GLN cc_start: 0.7625 (mm-40) cc_final: 0.7275 (mm-40) REVERT: D 328 TYR cc_start: 0.8667 (m-80) cc_final: 0.8301 (m-80) REVERT: D 340 MET cc_start: 0.7828 (mpt) cc_final: 0.7527 (mtt) REVERT: D 453 GLU cc_start: 0.8087 (OUTLIER) cc_final: 0.7845 (mp0) REVERT: D 462 VAL cc_start: 0.6570 (t) cc_final: 0.5562 (t) REVERT: D 470 GLU cc_start: 0.8765 (mt-10) cc_final: 0.8483 (mt-10) REVERT: E 38 HIS cc_start: 0.8130 (OUTLIER) cc_final: 0.7814 (p-80) REVERT: E 52 PHE cc_start: 0.5290 (OUTLIER) cc_final: 0.4945 (t80) REVERT: E 95 ILE cc_start: 0.8325 (OUTLIER) cc_final: 0.8103 (tt) REVERT: E 157 MET cc_start: 0.7047 (mtt) cc_final: 0.6441 (mmt) REVERT: E 307 ILE cc_start: 0.9488 (mt) cc_final: 0.9224 (mt) REVERT: E 340 MET cc_start: 0.5816 (mmp) cc_final: 0.5507 (tpp) REVERT: E 348 ARG cc_start: 0.7309 (ptt180) cc_final: 0.6282 (mpt-90) REVERT: E 453 GLU cc_start: 0.8358 (OUTLIER) cc_final: 0.7986 (mm-30) REVERT: E 457 GLU cc_start: 0.8837 (mm-30) cc_final: 0.8619 (mm-30) REVERT: F 27 LEU cc_start: 0.9170 (OUTLIER) cc_final: 0.8877 (pp) REVERT: F 57 MET cc_start: 0.8361 (tmm) cc_final: 0.8129 (tpp) REVERT: F 62 SER cc_start: 0.9493 (m) cc_final: 0.9036 (p) REVERT: F 101 ILE cc_start: 0.8898 (mm) cc_final: 0.8485 (tp) REVERT: F 122 GLU cc_start: 0.7907 (tm-30) cc_final: 0.7616 (tm-30) REVERT: F 157 MET cc_start: 0.7105 (mtt) cc_final: 0.6890 (mtt) REVERT: F 209 GLU cc_start: 0.7972 (mm-30) cc_final: 0.7679 (tp30) REVERT: F 457 GLU cc_start: 0.8397 (tm-30) cc_final: 0.8136 (tm-30) REVERT: F 460 ILE cc_start: 0.8908 (tt) cc_final: 0.8685 (pp) REVERT: F 472 ASP cc_start: 0.9069 (t0) cc_final: 0.8829 (m-30) REVERT: F 474 TYR cc_start: 0.8931 (m-10) cc_final: 0.8246 (m-80) REVERT: G 101 ILE cc_start: 0.8000 (tt) cc_final: 0.7438 (pp) REVERT: G 106 MET cc_start: 0.5874 (mmm) cc_final: 0.5132 (mmm) REVERT: G 107 GLN cc_start: 0.6312 (pm20) cc_final: 0.5758 (pm20) REVERT: G 143 ILE cc_start: 0.8116 (OUTLIER) cc_final: 0.7537 (tt) REVERT: G 214 VAL cc_start: 0.8623 (t) cc_final: 0.8382 (t) REVERT: G 233 LYS cc_start: 0.7904 (mtmm) cc_final: 0.7321 (tmtt) REVERT: G 288 LYS cc_start: 0.8525 (tmtt) cc_final: 0.8320 (tmmt) REVERT: H 110 GLU cc_start: 0.8632 (pt0) cc_final: 0.8288 (pp20) REVERT: H 115 ASN cc_start: 0.8122 (m110) cc_final: 0.7476 (t0) REVERT: H 210 GLU cc_start: 0.9026 (mm-30) cc_final: 0.8709 (mt-10) REVERT: H 346 ARG cc_start: 0.7530 (OUTLIER) cc_final: 0.6909 (mmm-85) REVERT: H 384 LEU cc_start: 0.9054 (OUTLIER) cc_final: 0.8820 (tp) REVERT: H 393 ASN cc_start: 0.8398 (m110) cc_final: 0.7865 (m-40) REVERT: I 15 GLN cc_start: 0.8480 (tt0) cc_final: 0.8102 (tm-30) REVERT: I 48 ASP cc_start: 0.8442 (m-30) cc_final: 0.7675 (p0) REVERT: I 50 GLU cc_start: 0.8187 (mp0) cc_final: 0.7938 (mp0) REVERT: I 62 SER cc_start: 0.9463 (m) cc_final: 0.9254 (p) REVERT: I 118 LYS cc_start: 0.9121 (OUTLIER) cc_final: 0.8769 (mtmt) REVERT: I 129 ILE cc_start: 0.9027 (mp) cc_final: 0.8742 (mp) REVERT: I 161 PHE cc_start: 0.7766 (m-80) cc_final: 0.7407 (m-80) REVERT: I 218 HIS cc_start: 0.7687 (OUTLIER) cc_final: 0.7098 (t-170) REVERT: I 336 GLU cc_start: 0.6613 (pm20) cc_final: 0.6258 (pm20) REVERT: I 348 ARG cc_start: 0.8386 (mtm-85) cc_final: 0.7975 (mmt90) REVERT: J 26 ASP cc_start: 0.8981 (t0) cc_final: 0.8647 (t70) REVERT: J 57 MET cc_start: 0.9233 (mpp) cc_final: 0.9031 (mmm) REVERT: J 67 LYS cc_start: 0.8940 (mmmt) cc_final: 0.8735 (mmmm) REVERT: J 74 MET cc_start: 0.8514 (tpp) cc_final: 0.8314 (mmt) REVERT: J 110 GLU cc_start: 0.8812 (mm-30) cc_final: 0.8601 (pt0) REVERT: J 114 ARG cc_start: 0.9392 (OUTLIER) cc_final: 0.7650 (tmt170) REVERT: J 161 PHE cc_start: 0.6866 (m-80) cc_final: 0.6377 (m-80) REVERT: J 324 SER cc_start: 0.9548 (m) cc_final: 0.9318 (p) REVERT: J 348 ARG cc_start: 0.9005 (mtt-85) cc_final: 0.8751 (mtt-85) REVERT: J 457 GLU cc_start: 0.8600 (mm-30) cc_final: 0.8387 (mm-30) REVERT: K 37 GLN cc_start: 0.8868 (mm-40) cc_final: 0.7956 (mm-40) REVERT: K 86 ASP cc_start: 0.8899 (t0) cc_final: 0.8301 (t70) REVERT: K 88 PHE cc_start: 0.7196 (m-80) cc_final: 0.6901 (m-80) REVERT: K 106 MET cc_start: 0.8535 (tpp) cc_final: 0.8037 (tpp) REVERT: K 158 PHE cc_start: 0.6243 (p90) cc_final: 0.3309 (p90) REVERT: K 290 THR cc_start: 0.8512 (p) cc_final: 0.7850 (t) REVERT: K 348 ARG cc_start: 0.8266 (mtm180) cc_final: 0.7783 (mtm-85) REVERT: K 453 GLU cc_start: 0.8903 (pp20) cc_final: 0.8656 (pp20) REVERT: K 471 TYR cc_start: 0.8412 (m-80) cc_final: 0.8161 (m-80) REVERT: L 15 GLN cc_start: 0.8588 (mp10) cc_final: 0.8153 (mp10) REVERT: L 40 THR cc_start: 0.8968 (OUTLIER) cc_final: 0.8684 (p) REVERT: L 45 ASP cc_start: 0.9267 (t0) cc_final: 0.9030 (t0) REVERT: L 48 ASP cc_start: 0.8061 (OUTLIER) cc_final: 0.7026 (p0) REVERT: L 51 PHE cc_start: 0.9345 (t80) cc_final: 0.9087 (t80) REVERT: L 148 LYS cc_start: 0.8187 (mmmt) cc_final: 0.7935 (tmtt) REVERT: L 154 SER cc_start: 0.8122 (m) cc_final: 0.7324 (p) REVERT: L 208 LEU cc_start: 0.9282 (OUTLIER) cc_final: 0.9065 (mt) REVERT: L 209 GLU cc_start: 0.8783 (tp30) cc_final: 0.8461 (tp30) REVERT: L 335 PHE cc_start: 0.8933 (m-80) cc_final: 0.8190 (m-80) REVERT: L 346 ARG cc_start: 0.7654 (mtp85) cc_final: 0.6986 (mmm160) REVERT: L 348 ARG cc_start: 0.8263 (mtm-85) cc_final: 0.8000 (mpt180) REVERT: L 364 ARG cc_start: 0.8456 (mtm180) cc_final: 0.8107 (mmt180) REVERT: L 453 GLU cc_start: 0.8596 (pp20) cc_final: 0.7946 (pp20) REVERT: M 21 ASP cc_start: 0.8813 (t0) cc_final: 0.8536 (p0) REVERT: M 26 ASP cc_start: 0.8018 (t0) cc_final: 0.7743 (t0) REVERT: M 31 ASP cc_start: 0.9170 (OUTLIER) cc_final: 0.8674 (p0) REVERT: M 35 LYS cc_start: 0.9322 (tmtm) cc_final: 0.8717 (tppp) REVERT: M 57 MET cc_start: 0.8222 (mmm) cc_final: 0.8009 (mmm) REVERT: M 79 ASP cc_start: 0.8972 (t0) cc_final: 0.8454 (t70) REVERT: M 121 GLU cc_start: 0.8173 (pt0) cc_final: 0.7789 (pp20) REVERT: M 270 TYR cc_start: 0.8391 (t80) cc_final: 0.8076 (t80) REVERT: M 277 MET cc_start: 0.8663 (OUTLIER) cc_final: 0.8399 (ttm) REVERT: M 348 ARG cc_start: 0.7486 (mpt90) cc_final: 0.7149 (mpt180) REVERT: M 429 GLU cc_start: 0.8725 (tp30) cc_final: 0.8463 (tp30) REVERT: M 459 GLU cc_start: 0.8370 (tm-30) cc_final: 0.8112 (tt0) REVERT: N 44 ARG cc_start: 0.7510 (mmp80) cc_final: 0.6940 (mtm-85) REVERT: N 110 GLU cc_start: 0.8493 (tp30) cc_final: 0.7820 (tp30) REVERT: N 283 ILE cc_start: 0.9526 (mm) cc_final: 0.9320 (mp) REVERT: O 57 MET cc_start: 0.6982 (tpt) cc_final: 0.6705 (tpp) REVERT: O 73 ASP cc_start: 0.3725 (OUTLIER) cc_final: 0.3454 (m-30) REVERT: O 74 MET cc_start: 0.4849 (ppp) cc_final: 0.3985 (ppp) REVERT: O 86 ASP cc_start: 0.8856 (t0) cc_final: 0.8486 (t0) REVERT: O 94 LEU cc_start: 0.8595 (tp) cc_final: 0.8369 (tm) REVERT: O 100 ILE cc_start: 0.7355 (mp) cc_final: 0.7146 (mp) REVERT: O 134 PHE cc_start: 0.7627 (OUTLIER) cc_final: 0.7300 (t80) REVERT: O 258 TYR cc_start: 0.7760 (OUTLIER) cc_final: 0.7413 (t80) REVERT: O 265 MET cc_start: 0.8863 (OUTLIER) cc_final: 0.7732 (ppp) REVERT: O 371 ASP cc_start: 0.7957 (OUTLIER) cc_final: 0.7513 (m-30) REVERT: O 453 GLU cc_start: 0.9003 (tm-30) cc_final: 0.8546 (pp20) REVERT: P 41 MET cc_start: 0.8894 (OUTLIER) cc_final: 0.8678 (mpp) REVERT: P 67 LYS cc_start: 0.8473 (OUTLIER) cc_final: 0.8168 (mmmt) REVERT: P 146 GLU cc_start: 0.7066 (tm-30) cc_final: 0.6660 (pp20) REVERT: P 161 PHE cc_start: 0.7829 (m-10) cc_final: 0.7067 (m-10) REVERT: P 273 ASN cc_start: 0.9280 (m-40) cc_final: 0.8840 (m-40) REVERT: P 340 MET cc_start: 0.6287 (tpp) cc_final: 0.5417 (mpt) REVERT: P 383 LEU cc_start: 0.8936 (mt) cc_final: 0.8720 (mt) REVERT: P 430 LEU cc_start: 0.9392 (tp) cc_final: 0.9184 (tm) REVERT: P 453 GLU cc_start: 0.8996 (mm-30) cc_final: 0.8529 (mm-30) REVERT: P 457 GLU cc_start: 0.8743 (mm-30) cc_final: 0.8430 (mm-30) REVERT: P 471 TYR cc_start: 0.8716 (m-80) cc_final: 0.8291 (m-80) REVERT: Q 23 LYS cc_start: 0.9026 (ttpt) cc_final: 0.8669 (pttt) REVERT: Q 74 MET cc_start: 0.8597 (mmt) cc_final: 0.8343 (mmm) REVERT: Q 76 LEU cc_start: 0.7356 (OUTLIER) cc_final: 0.7100 (mm) REVERT: Q 202 THR cc_start: 0.9582 (m) cc_final: 0.9306 (p) REVERT: Q 210 GLU cc_start: 0.8836 (mt-10) cc_final: 0.8600 (pt0) REVERT: Q 307 ILE cc_start: 0.9279 (mt) cc_final: 0.9039 (mt) REVERT: Q 340 MET cc_start: 0.7164 (mmm) cc_final: 0.6702 (ttm) REVERT: Q 402 ASP cc_start: 0.8667 (OUTLIER) cc_final: 0.7936 (m-30) REVERT: Q 453 GLU cc_start: 0.9280 (mm-30) cc_final: 0.9035 (mm-30) REVERT: R 39 VAL cc_start: 0.7818 (OUTLIER) cc_final: 0.7474 (t) REVERT: R 41 MET cc_start: 0.9001 (mpp) cc_final: 0.8745 (mpp) REVERT: R 74 MET cc_start: 0.5204 (OUTLIER) cc_final: 0.4723 (ttp) REVERT: R 93 THR cc_start: 0.8338 (p) cc_final: 0.7906 (p) REVERT: R 94 LEU cc_start: 0.8957 (tp) cc_final: 0.8654 (tm) REVERT: R 122 GLU cc_start: 0.8177 (mm-30) cc_final: 0.7747 (mm-30) REVERT: R 234 PHE cc_start: 0.7631 (OUTLIER) cc_final: 0.7321 (p90) REVERT: R 272 ASP cc_start: 0.8707 (m-30) cc_final: 0.8487 (m-30) REVERT: R 351 SER cc_start: 0.9179 (OUTLIER) cc_final: 0.8871 (m) REVERT: R 458 GLU cc_start: 0.8949 (tm-30) cc_final: 0.8700 (tt0) REVERT: R 467 HIS cc_start: 0.7361 (m170) cc_final: 0.7157 (m-70) REVERT: R 477 VAL cc_start: 0.8384 (t) cc_final: 0.8180 (m) REVERT: S 15 GLN cc_start: 0.8581 (OUTLIER) cc_final: 0.7932 (tp-100) REVERT: S 21 ASP cc_start: 0.8858 (t0) cc_final: 0.8619 (p0) REVERT: S 48 ASP cc_start: 0.6908 (OUTLIER) cc_final: 0.5917 (t0) REVERT: S 74 MET cc_start: 0.8096 (mmt) cc_final: 0.7474 (mmm) REVERT: S 157 MET cc_start: 0.7503 (OUTLIER) cc_final: 0.7273 (mtm) REVERT: S 233 LYS cc_start: 0.8719 (OUTLIER) cc_final: 0.8515 (ttpp) REVERT: S 243 GLU cc_start: 0.8852 (mt-10) cc_final: 0.8537 (mt-10) REVERT: S 273 ASN cc_start: 0.8476 (t0) cc_final: 0.8227 (p0) REVERT: S 429 GLU cc_start: 0.7887 (OUTLIER) cc_final: 0.7532 (mp0) REVERT: T 15 GLN cc_start: 0.8285 (mm-40) cc_final: 0.7977 (mp10) REVERT: T 16 LEU cc_start: 0.8497 (OUTLIER) cc_final: 0.8184 (tp) REVERT: T 41 MET cc_start: 0.7106 (mmm) cc_final: 0.6675 (tmm) REVERT: T 87 PRO cc_start: 0.8806 (Cg_exo) cc_final: 0.8316 (Cg_endo) REVERT: T 106 MET cc_start: 0.8459 (mmm) cc_final: 0.8026 (mmm) REVERT: T 118 LYS cc_start: 0.7556 (OUTLIER) cc_final: 0.7333 (ptpt) REVERT: T 138 GLU cc_start: 0.7843 (mt-10) cc_final: 0.7552 (mt-10) REVERT: T 202 THR cc_start: 0.8445 (p) cc_final: 0.8069 (p) REVERT: T 204 MET cc_start: 0.8101 (OUTLIER) cc_final: 0.7357 (mmt) REVERT: T 209 GLU cc_start: 0.7954 (mm-30) cc_final: 0.7558 (mm-30) REVERT: T 233 LYS cc_start: 0.7598 (ptmm) cc_final: 0.7016 (ptmm) REVERT: T 288 LYS cc_start: 0.8687 (tppt) cc_final: 0.8220 (tptp) REVERT: T 304 LEU cc_start: 0.8041 (mt) cc_final: 0.7561 (mm) REVERT: T 340 MET cc_start: 0.5884 (mpt) cc_final: 0.5676 (mpm) REVERT: T 443 PHE cc_start: 0.5953 (OUTLIER) cc_final: 0.4817 (t80) REVERT: T 472 ASP cc_start: 0.7640 (m-30) cc_final: 0.7060 (m-30) REVERT: U 13 SER cc_start: 0.9105 (t) cc_final: 0.8863 (m) REVERT: U 25 VAL cc_start: 0.8562 (p) cc_final: 0.8050 (m) REVERT: U 53 GLU cc_start: 0.7710 (mm-30) cc_final: 0.7063 (mm-30) REVERT: U 138 GLU cc_start: 0.7842 (tm-30) cc_final: 0.7235 (pp20) REVERT: U 140 GLU cc_start: 0.7869 (OUTLIER) cc_final: 0.6813 (tm-30) REVERT: U 219 HIS cc_start: 0.8048 (m-70) cc_final: 0.7604 (t-90) REVERT: U 227 GLN cc_start: 0.8004 (mp10) cc_final: 0.7524 (mp10) REVERT: U 313 HIS cc_start: 0.6531 (OUTLIER) cc_final: 0.6299 (t-90) REVERT: U 328 TYR cc_start: 0.6755 (m-80) cc_final: 0.6503 (m-80) REVERT: U 330 ARG cc_start: 0.8215 (OUTLIER) cc_final: 0.7941 (mtp-110) REVERT: V 25 VAL cc_start: 0.8430 (m) cc_final: 0.8214 (m) REVERT: V 41 MET cc_start: 0.7569 (ppp) cc_final: 0.7266 (ppp) REVERT: V 66 TRP cc_start: 0.6301 (m-10) cc_final: 0.5958 (m-10) REVERT: V 77 MET cc_start: 0.8141 (tpt) cc_final: 0.7766 (mmm) REVERT: V 97 VAL cc_start: 0.7667 (t) cc_final: 0.7463 (m) REVERT: V 106 MET cc_start: 0.8383 (mmm) cc_final: 0.7549 (mmm) REVERT: V 111 ARG cc_start: 0.8117 (OUTLIER) cc_final: 0.7776 (mmm-85) REVERT: V 214 VAL cc_start: 0.8373 (OUTLIER) cc_final: 0.8030 (m) REVERT: V 216 GLU cc_start: 0.8129 (mm-30) cc_final: 0.7714 (mp0) REVERT: V 227 GLN cc_start: 0.8128 (tt0) cc_final: 0.7432 (tt0) REVERT: V 238 VAL cc_start: 0.8328 (OUTLIER) cc_final: 0.8059 (t) REVERT: V 325 THR cc_start: 0.8613 (p) cc_final: 0.8396 (p) REVERT: V 347 ASN cc_start: 0.7485 (t0) cc_final: 0.6024 (m110) REVERT: V 352 ILE cc_start: 0.8684 (OUTLIER) cc_final: 0.8413 (tp) REVERT: V 371 ASP cc_start: 0.6855 (m-30) cc_final: 0.6515 (p0) REVERT: V 393 ASN cc_start: 0.8538 (m-40) cc_final: 0.8092 (p0) REVERT: V 396 HIS cc_start: 0.7790 (t70) cc_final: 0.7537 (t70) REVERT: V 445 ASP cc_start: 0.8740 (m-30) cc_final: 0.8540 (m-30) REVERT: V 452 ILE cc_start: 0.8559 (OUTLIER) cc_final: 0.8272 (tp) REVERT: V 460 ILE cc_start: 0.8511 (pp) cc_final: 0.8181 (pp) REVERT: W 48 ASP cc_start: 0.8306 (p0) cc_final: 0.7871 (p0) REVERT: W 50 GLU cc_start: 0.9297 (mm-30) cc_final: 0.8936 (mp0) REVERT: W 67 LYS cc_start: 0.8926 (pmtt) cc_final: 0.8428 (mmmt) REVERT: W 86 ASP cc_start: 0.8332 (t0) cc_final: 0.7829 (t70) REVERT: W 158 PHE cc_start: 0.7583 (OUTLIER) cc_final: 0.7338 (p90) REVERT: W 256 ASP cc_start: 0.8589 (t70) cc_final: 0.8325 (t0) REVERT: W 341 LEU cc_start: 0.9129 (tp) cc_final: 0.8853 (tm) REVERT: W 449 ASP cc_start: 0.8972 (m-30) cc_final: 0.8751 (m-30) REVERT: W 461 LYS cc_start: 0.8741 (OUTLIER) cc_final: 0.8524 (ptmm) REVERT: W 463 ARG cc_start: 0.8541 (tpp-160) cc_final: 0.8295 (ttm110) REVERT: X 45 ASP cc_start: 0.9056 (t0) cc_final: 0.8493 (p0) REVERT: X 211 MET cc_start: 0.8275 (ttm) cc_final: 0.7947 (ttm) REVERT: X 227 GLN cc_start: 0.7901 (tm-30) cc_final: 0.7474 (tm-30) REVERT: X 385 MET cc_start: 0.8827 (tpp) cc_final: 0.8583 (tpt) REVERT: X 457 GLU cc_start: 0.9043 (pp20) cc_final: 0.8829 (pp20) REVERT: X 470 GLU cc_start: 0.9043 (mm-30) cc_final: 0.8629 (mp0) REVERT: Y 41 MET cc_start: 0.7691 (ppp) cc_final: 0.7473 (ppp) REVERT: Y 77 MET cc_start: 0.8001 (tpp) cc_final: 0.7773 (tpp) REVERT: Y 90 GLU cc_start: 0.9163 (OUTLIER) cc_final: 0.8904 (mm-30) REVERT: Y 106 MET cc_start: 0.9185 (tpp) cc_final: 0.8792 (mmm) REVERT: Y 116 ILE cc_start: 0.7805 (tp) cc_final: 0.7596 (pp) REVERT: Y 126 SER cc_start: 0.9252 (m) cc_final: 0.9011 (p) REVERT: Y 143 ILE cc_start: 0.7965 (OUTLIER) cc_final: 0.7701 (tp) REVERT: Y 347 ASN cc_start: 0.6559 (t0) cc_final: 0.5878 (m110) REVERT: Y 449 ASP cc_start: 0.9133 (m-30) cc_final: 0.8766 (m-30) REVERT: Z 15 GLN cc_start: 0.8829 (mp10) cc_final: 0.8487 (mp10) REVERT: Z 36 GLN cc_start: 0.9554 (tt0) cc_final: 0.9224 (mt0) REVERT: Z 74 MET cc_start: 0.7897 (mmt) cc_final: 0.7243 (mmm) REVERT: Z 100 ILE cc_start: 0.9400 (tp) cc_final: 0.9197 (pp) REVERT: Z 222 VAL cc_start: 0.7033 (OUTLIER) cc_final: 0.6672 (m) REVERT: Z 458 GLU cc_start: 0.8642 (OUTLIER) cc_final: 0.8441 (mp0) REVERT: Z 459 GLU cc_start: 0.8939 (pp20) cc_final: 0.8733 (tm-30) REVERT: Z 472 ASP cc_start: 0.8516 (m-30) cc_final: 0.8183 (m-30) REVERT: a 15 GLN cc_start: 0.8233 (mp10) cc_final: 0.7954 (mp10) REVERT: a 37 GLN cc_start: 0.8053 (tm-30) cc_final: 0.7608 (tm130) REVERT: a 129 ILE cc_start: 0.8882 (mm) cc_final: 0.8681 (mt) REVERT: a 206 ASN cc_start: 0.8697 (OUTLIER) cc_final: 0.8121 (t0) REVERT: a 209 GLU cc_start: 0.8448 (pp20) cc_final: 0.8152 (pp20) REVERT: a 429 GLU cc_start: 0.9079 (mm-30) cc_final: 0.8557 (mt-10) REVERT: a 458 GLU cc_start: 0.8921 (mm-30) cc_final: 0.8695 (mp0) REVERT: a 472 ASP cc_start: 0.8812 (m-30) cc_final: 0.8457 (m-30) REVERT: b 41 MET cc_start: 0.8034 (tpp) cc_final: 0.7785 (tpp) REVERT: b 45 ASP cc_start: 0.8956 (OUTLIER) cc_final: 0.8543 (p0) REVERT: b 158 PHE cc_start: 0.8199 (p90) cc_final: 0.7903 (p90) REVERT: b 206 ASN cc_start: 0.8802 (OUTLIER) cc_final: 0.7943 (t0) REVERT: b 220 HIS cc_start: 0.7966 (OUTLIER) cc_final: 0.7759 (t-170) REVERT: b 229 GLU cc_start: 0.7464 (OUTLIER) cc_final: 0.7185 (pp20) REVERT: b 243 GLU cc_start: 0.8787 (mm-30) cc_final: 0.8464 (mm-30) REVERT: b 261 THR cc_start: 0.7345 (OUTLIER) cc_final: 0.6774 (p) REVERT: b 277 MET cc_start: 0.5841 (mtt) cc_final: 0.5627 (mtp) REVERT: b 283 ILE cc_start: 0.8207 (OUTLIER) cc_final: 0.7830 (tp) REVERT: b 340 MET cc_start: 0.5669 (mpt) cc_final: 0.5341 (pmm) REVERT: b 347 ASN cc_start: 0.7857 (t0) cc_final: 0.6349 (m110) outliers start: 636 outliers final: 156 residues processed: 2413 average time/residue: 1.4935 time to fit residues: 5001.2934 Evaluate side-chains 1727 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 222 poor density : 1505 time to evaluate : 7.888 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 129 ILE Chi-restraints excluded: chain A residue 132 THR Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 135 VAL Chi-restraints excluded: chain A residue 214 VAL Chi-restraints excluded: chain A residue 237 LEU Chi-restraints excluded: chain A residue 247 LEU Chi-restraints excluded: chain A residue 300 SER Chi-restraints excluded: chain A residue 320 PHE Chi-restraints excluded: chain A residue 325 THR Chi-restraints excluded: chain B residue 56 LYS Chi-restraints excluded: chain B residue 237 LEU Chi-restraints excluded: chain B residue 291 PHE Chi-restraints excluded: chain B residue 310 ILE Chi-restraints excluded: chain C residue 69 ILE Chi-restraints excluded: chain C residue 122 GLU Chi-restraints excluded: chain C residue 132 THR Chi-restraints excluded: chain C residue 147 VAL Chi-restraints excluded: chain C residue 224 THR Chi-restraints excluded: chain C residue 290 THR Chi-restraints excluded: chain C residue 393 ASN Chi-restraints excluded: chain D residue 77 MET Chi-restraints excluded: chain D residue 116 ILE Chi-restraints excluded: chain D residue 214 VAL Chi-restraints excluded: chain D residue 228 ASN Chi-restraints excluded: chain D residue 236 THR Chi-restraints excluded: chain D residue 291 PHE Chi-restraints excluded: chain D residue 365 ILE Chi-restraints excluded: chain D residue 453 GLU Chi-restraints excluded: chain D residue 466 VAL Chi-restraints excluded: chain D residue 469 LEU Chi-restraints excluded: chain E residue 38 HIS Chi-restraints excluded: chain E residue 52 PHE Chi-restraints excluded: chain E residue 95 ILE Chi-restraints excluded: chain E residue 124 LEU Chi-restraints excluded: chain E residue 384 LEU Chi-restraints excluded: chain E residue 453 GLU Chi-restraints excluded: chain F residue 27 LEU Chi-restraints excluded: chain F residue 107 GLN Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 443 PHE Chi-restraints excluded: chain G residue 84 VAL Chi-restraints excluded: chain G residue 121 GLU Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain G residue 135 VAL Chi-restraints excluded: chain G residue 143 ILE Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain G residue 251 VAL Chi-restraints excluded: chain G residue 302 THR Chi-restraints excluded: chain G residue 369 PHE Chi-restraints excluded: chain G residue 443 PHE Chi-restraints excluded: chain H residue 12 LYS Chi-restraints excluded: chain H residue 16 LEU Chi-restraints excluded: chain H residue 124 LEU Chi-restraints excluded: chain H residue 147 VAL Chi-restraints excluded: chain H residue 161 PHE Chi-restraints excluded: chain H residue 246 THR Chi-restraints excluded: chain H residue 263 THR Chi-restraints excluded: chain H residue 313 HIS Chi-restraints excluded: chain H residue 346 ARG Chi-restraints excluded: chain H residue 348 ARG Chi-restraints excluded: chain H residue 384 LEU Chi-restraints excluded: chain H residue 444 THR Chi-restraints excluded: chain I residue 13 SER Chi-restraints excluded: chain I residue 40 THR Chi-restraints excluded: chain I residue 45 ASP Chi-restraints excluded: chain I residue 94 LEU Chi-restraints excluded: chain I residue 95 ILE Chi-restraints excluded: chain I residue 118 LYS Chi-restraints excluded: chain I residue 126 SER Chi-restraints excluded: chain I residue 133 VAL Chi-restraints excluded: chain I residue 218 HIS Chi-restraints excluded: chain I residue 222 VAL Chi-restraints excluded: chain I residue 224 THR Chi-restraints excluded: chain I residue 453 GLU Chi-restraints excluded: chain I residue 466 VAL Chi-restraints excluded: chain J residue 13 SER Chi-restraints excluded: chain J residue 93 THR Chi-restraints excluded: chain J residue 114 ARG Chi-restraints excluded: chain J residue 477 VAL Chi-restraints excluded: chain K residue 22 VAL Chi-restraints excluded: chain K residue 97 VAL Chi-restraints excluded: chain K residue 105 THR Chi-restraints excluded: chain K residue 160 ILE Chi-restraints excluded: chain K residue 198 HIS Chi-restraints excluded: chain K residue 219 HIS Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 327 SER Chi-restraints excluded: chain K residue 351 SER Chi-restraints excluded: chain K residue 395 ILE Chi-restraints excluded: chain K residue 436 PHE Chi-restraints excluded: chain L residue 40 THR Chi-restraints excluded: chain L residue 48 ASP Chi-restraints excluded: chain L residue 208 LEU Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain L residue 275 SER Chi-restraints excluded: chain M residue 31 ASP Chi-restraints excluded: chain M residue 40 THR Chi-restraints excluded: chain M residue 277 MET Chi-restraints excluded: chain M residue 332 VAL Chi-restraints excluded: chain N residue 22 VAL Chi-restraints excluded: chain N residue 224 THR Chi-restraints excluded: chain N residue 357 VAL Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 73 ASP Chi-restraints excluded: chain O residue 131 ASP Chi-restraints excluded: chain O residue 132 THR Chi-restraints excluded: chain O residue 134 PHE Chi-restraints excluded: chain O residue 135 VAL Chi-restraints excluded: chain O residue 200 ILE Chi-restraints excluded: chain O residue 237 LEU Chi-restraints excluded: chain O residue 258 TYR Chi-restraints excluded: chain O residue 265 MET Chi-restraints excluded: chain O residue 320 PHE Chi-restraints excluded: chain O residue 325 THR Chi-restraints excluded: chain O residue 371 ASP Chi-restraints excluded: chain O residue 423 LEU Chi-restraints excluded: chain P residue 25 VAL Chi-restraints excluded: chain P residue 41 MET Chi-restraints excluded: chain P residue 67 LYS Chi-restraints excluded: chain P residue 473 LEU Chi-restraints excluded: chain Q residue 25 VAL Chi-restraints excluded: chain Q residue 62 SER Chi-restraints excluded: chain Q residue 76 LEU Chi-restraints excluded: chain Q residue 147 VAL Chi-restraints excluded: chain Q residue 391 ILE Chi-restraints excluded: chain Q residue 402 ASP Chi-restraints excluded: chain R residue 39 VAL Chi-restraints excluded: chain R residue 62 SER Chi-restraints excluded: chain R residue 74 MET Chi-restraints excluded: chain R residue 200 ILE Chi-restraints excluded: chain R residue 228 ASN Chi-restraints excluded: chain R residue 234 PHE Chi-restraints excluded: chain R residue 236 THR Chi-restraints excluded: chain R residue 351 SER Chi-restraints excluded: chain S residue 15 GLN Chi-restraints excluded: chain S residue 48 ASP Chi-restraints excluded: chain S residue 94 LEU Chi-restraints excluded: chain S residue 99 ASP Chi-restraints excluded: chain S residue 132 THR Chi-restraints excluded: chain S residue 157 MET Chi-restraints excluded: chain S residue 206 ASN Chi-restraints excluded: chain S residue 233 LYS Chi-restraints excluded: chain S residue 331 LEU Chi-restraints excluded: chain S residue 429 GLU Chi-restraints excluded: chain T residue 12 LYS Chi-restraints excluded: chain T residue 16 LEU Chi-restraints excluded: chain T residue 47 LEU Chi-restraints excluded: chain T residue 76 LEU Chi-restraints excluded: chain T residue 105 THR Chi-restraints excluded: chain T residue 118 LYS Chi-restraints excluded: chain T residue 204 MET Chi-restraints excluded: chain T residue 220 HIS Chi-restraints excluded: chain T residue 247 LEU Chi-restraints excluded: chain T residue 258 TYR Chi-restraints excluded: chain T residue 443 PHE Chi-restraints excluded: chain U residue 69 ILE Chi-restraints excluded: chain U residue 89 THR Chi-restraints excluded: chain U residue 140 GLU Chi-restraints excluded: chain U residue 206 ASN Chi-restraints excluded: chain U residue 210 GLU Chi-restraints excluded: chain U residue 213 LEU Chi-restraints excluded: chain U residue 247 LEU Chi-restraints excluded: chain U residue 252 HIS Chi-restraints excluded: chain U residue 278 HIS Chi-restraints excluded: chain U residue 282 SER Chi-restraints excluded: chain U residue 302 THR Chi-restraints excluded: chain U residue 313 HIS Chi-restraints excluded: chain U residue 320 PHE Chi-restraints excluded: chain U residue 330 ARG Chi-restraints excluded: chain U residue 371 ASP Chi-restraints excluded: chain U residue 443 PHE Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 104 SER Chi-restraints excluded: chain V residue 111 ARG Chi-restraints excluded: chain V residue 135 VAL Chi-restraints excluded: chain V residue 142 PHE Chi-restraints excluded: chain V residue 208 LEU Chi-restraints excluded: chain V residue 214 VAL Chi-restraints excluded: chain V residue 238 VAL Chi-restraints excluded: chain V residue 352 ILE Chi-restraints excluded: chain V residue 452 ILE Chi-restraints excluded: chain V residue 466 VAL Chi-restraints excluded: chain W residue 24 TRP Chi-restraints excluded: chain W residue 56 LYS Chi-restraints excluded: chain W residue 158 PHE Chi-restraints excluded: chain W residue 213 LEU Chi-restraints excluded: chain W residue 423 LEU Chi-restraints excluded: chain W residue 454 LEU Chi-restraints excluded: chain W residue 461 LYS Chi-restraints excluded: chain X residue 224 THR Chi-restraints excluded: chain X residue 256 ASP Chi-restraints excluded: chain Y residue 90 GLU Chi-restraints excluded: chain Y residue 135 VAL Chi-restraints excluded: chain Y residue 143 ILE Chi-restraints excluded: chain Y residue 160 ILE Chi-restraints excluded: chain Y residue 237 LEU Chi-restraints excluded: chain Y residue 320 PHE Chi-restraints excluded: chain Y residue 466 VAL Chi-restraints excluded: chain Z residue 47 LEU Chi-restraints excluded: chain Z residue 222 VAL Chi-restraints excluded: chain Z residue 269 LEU Chi-restraints excluded: chain Z residue 275 SER Chi-restraints excluded: chain Z residue 391 ILE Chi-restraints excluded: chain Z residue 458 GLU Chi-restraints excluded: chain a residue 40 THR Chi-restraints excluded: chain a residue 124 LEU Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 206 ASN Chi-restraints excluded: chain a residue 208 LEU Chi-restraints excluded: chain a residue 469 LEU Chi-restraints excluded: chain b residue 45 ASP Chi-restraints excluded: chain b residue 93 THR Chi-restraints excluded: chain b residue 133 VAL Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain b residue 206 ASN Chi-restraints excluded: chain b residue 220 HIS Chi-restraints excluded: chain b residue 229 GLU Chi-restraints excluded: chain b residue 252 HIS Chi-restraints excluded: chain b residue 261 THR Chi-restraints excluded: chain b residue 283 ILE Chi-restraints excluded: chain b residue 469 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1149 random chunks: chunk 924 optimal weight: 10.0000 chunk 630 optimal weight: 5.9990 chunk 16 optimal weight: 1.9990 chunk 826 optimal weight: 20.0000 chunk 458 optimal weight: 8.9990 chunk 947 optimal weight: 20.0000 chunk 767 optimal weight: 0.3980 chunk 1 optimal weight: 5.9990 chunk 567 optimal weight: 0.9990 chunk 996 optimal weight: 3.9990 chunk 280 optimal weight: 0.8980 overall best weight: 1.6586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 253 ASN B 392 GLN D 219 HIS E 273 ASN F 20 HIS F 198 HIS ** F 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 220 HIS G 273 ASN ** G 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 322 ASN J 37 GLN ** J 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 347 ASN J 393 ASN L 36 GLN L 253 ASN M 115 ASN N 20 HIS N 36 GLN N 313 HIS N 326 ASN ** O 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 318 ASN P 227 GLN ** P 326 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 15 GLN S 15 GLN S 227 GLN ** S 245 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 252 HIS ** T 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 198 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 15 GLN ** U 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 219 HIS ** V 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 273 ASN X 322 ASN ** Y 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 218 HIS ** b 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 227 GLN ** b 289 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 31 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8083 moved from start: 1.6815 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.068 93145 Z= 0.225 Angle : 0.695 10.469 125827 Z= 0.350 Chirality : 0.046 0.318 13618 Planarity : 0.005 0.068 16428 Dihedral : 4.940 77.103 12469 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 12.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.55 % Favored : 97.45 % Rotamer: Outliers : 4.64 % Allowed : 27.37 % Favored : 67.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.36 (0.08), residues: 11486 helix: 1.28 (0.08), residues: 4366 sheet: -0.32 (0.11), residues: 2220 loop : -0.34 (0.09), residues: 4900 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.001 TRP B 24 HIS 0.026 0.001 HIS T 220 PHE 0.060 0.002 PHE Y 320 TYR 0.029 0.001 TYR A 343 ARG 0.022 0.001 ARG Y 119 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2064 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 450 poor density : 1614 time to evaluate : 7.838 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: A 57 MET cc_start: 0.5382 (tmm) cc_final: 0.5177 (tmm) REVERT: A 200 ILE cc_start: 0.7574 (OUTLIER) cc_final: 0.7180 (mm) REVERT: A 252 HIS cc_start: 0.7475 (OUTLIER) cc_final: 0.7151 (t-90) REVERT: A 470 GLU cc_start: 0.8378 (mt-10) cc_final: 0.7994 (mt-10) REVERT: A 474 TYR cc_start: 0.8854 (m-80) cc_final: 0.8389 (m-80) REVERT: B 24 TRP cc_start: 0.6560 (m-90) cc_final: 0.5532 (m-90) REVERT: B 50 GLU cc_start: 0.9057 (tp30) cc_final: 0.8804 (tp30) REVERT: B 146 GLU cc_start: 0.8169 (pm20) cc_final: 0.7776 (pm20) REVERT: B 302 THR cc_start: 0.8998 (m) cc_final: 0.8758 (p) REVERT: B 449 ASP cc_start: 0.9327 (m-30) cc_final: 0.8821 (m-30) REVERT: B 453 GLU cc_start: 0.8665 (mm-30) cc_final: 0.8244 (mm-30) REVERT: B 457 GLU cc_start: 0.8469 (mm-30) cc_final: 0.8079 (mm-30) REVERT: B 463 ARG cc_start: 0.8016 (OUTLIER) cc_final: 0.7242 (ttp80) REVERT: C 23 LYS cc_start: 0.8381 (pmtt) cc_final: 0.7771 (pmtt) REVERT: C 41 MET cc_start: 0.8719 (mtm) cc_final: 0.8466 (mtm) REVERT: C 56 LYS cc_start: 0.8598 (OUTLIER) cc_final: 0.8226 (tttp) REVERT: C 122 GLU cc_start: 0.8882 (OUTLIER) cc_final: 0.8645 (pp20) REVERT: C 145 ASP cc_start: 0.8363 (m-30) cc_final: 0.8129 (m-30) REVERT: C 148 LYS cc_start: 0.8556 (tppt) cc_final: 0.8356 (tppt) REVERT: C 202 THR cc_start: 0.8608 (m) cc_final: 0.8372 (p) REVERT: C 348 ARG cc_start: 0.8137 (mtt90) cc_final: 0.7508 (mpt90) REVERT: C 392 GLN cc_start: 0.8467 (pt0) cc_final: 0.8237 (pp30) REVERT: D 118 LYS cc_start: 0.7871 (mtpp) cc_final: 0.7463 (mttm) REVERT: D 253 ASN cc_start: 0.8533 (m-40) cc_final: 0.8264 (m110) REVERT: D 277 MET cc_start: 0.9137 (OUTLIER) cc_final: 0.8836 (mtm) REVERT: D 328 TYR cc_start: 0.8761 (m-80) cc_final: 0.8399 (m-80) REVERT: D 340 MET cc_start: 0.7671 (mpt) cc_final: 0.7423 (mtt) REVERT: E 145 ASP cc_start: 0.8591 (t0) cc_final: 0.8341 (m-30) REVERT: E 157 MET cc_start: 0.6731 (mtt) cc_final: 0.6241 (mmt) REVERT: E 243 GLU cc_start: 0.9102 (mt-10) cc_final: 0.8849 (mt-10) REVERT: E 339 VAL cc_start: 0.8348 (t) cc_final: 0.8136 (m) REVERT: E 340 MET cc_start: 0.6089 (mmp) cc_final: 0.5606 (ttm) REVERT: E 348 ARG cc_start: 0.7557 (ptt180) cc_final: 0.6477 (ptp90) REVERT: E 457 GLU cc_start: 0.8852 (mm-30) cc_final: 0.8632 (mm-30) REVERT: F 41 MET cc_start: 0.8042 (mtp) cc_final: 0.7788 (mtm) REVERT: F 157 MET cc_start: 0.7252 (mtt) cc_final: 0.7024 (mmt) REVERT: F 243 GLU cc_start: 0.9092 (mt-10) cc_final: 0.8821 (mt-10) REVERT: F 258 TYR cc_start: 0.8395 (OUTLIER) cc_final: 0.7262 (t80) REVERT: F 402 ASP cc_start: 0.8412 (m-30) cc_final: 0.7830 (p0) REVERT: F 452 ILE cc_start: 0.9006 (tt) cc_final: 0.8719 (pp) REVERT: G 74 MET cc_start: 0.7955 (mmm) cc_final: 0.7597 (mmm) REVERT: G 157 MET cc_start: 0.6549 (ttm) cc_final: 0.6334 (ttm) REVERT: G 201 ARG cc_start: 0.7565 (mmm-85) cc_final: 0.7083 (mmt90) REVERT: G 210 GLU cc_start: 0.8498 (mt-10) cc_final: 0.8267 (mt-10) REVERT: G 211 MET cc_start: 0.8295 (OUTLIER) cc_final: 0.8067 (mpt) REVERT: G 214 VAL cc_start: 0.8877 (t) cc_final: 0.8602 (t) REVERT: G 233 LYS cc_start: 0.8111 (mtmm) cc_final: 0.7710 (tmtt) REVERT: G 288 LYS cc_start: 0.8373 (tmtt) cc_final: 0.8153 (tptp) REVERT: G 313 HIS cc_start: 0.6152 (OUTLIER) cc_final: 0.5307 (t-90) REVERT: H 15 GLN cc_start: 0.9387 (tm-30) cc_final: 0.9126 (tp-100) REVERT: H 50 GLU cc_start: 0.8882 (mm-30) cc_final: 0.8491 (tp30) REVERT: H 106 MET cc_start: 0.7744 (mmm) cc_final: 0.7396 (tpp) REVERT: H 115 ASN cc_start: 0.8162 (m110) cc_final: 0.7838 (t0) REVERT: H 347 ASN cc_start: 0.6811 (t0) cc_final: 0.6608 (t0) REVERT: H 393 ASN cc_start: 0.8710 (m110) cc_final: 0.8201 (m-40) REVERT: I 15 GLN cc_start: 0.8545 (tt0) cc_final: 0.8183 (tm-30) REVERT: I 48 ASP cc_start: 0.8179 (m-30) cc_final: 0.7594 (p0) REVERT: I 50 GLU cc_start: 0.8286 (mp0) cc_final: 0.8029 (mp0) REVERT: I 62 SER cc_start: 0.9530 (m) cc_final: 0.9311 (p) REVERT: I 69 ILE cc_start: 0.7849 (OUTLIER) cc_final: 0.6321 (pp) REVERT: I 118 LYS cc_start: 0.9129 (OUTLIER) cc_final: 0.8736 (mtmt) REVERT: I 210 GLU cc_start: 0.8793 (mm-30) cc_final: 0.8583 (mm-30) REVERT: I 348 ARG cc_start: 0.8321 (mtm-85) cc_final: 0.7839 (mmt90) REVERT: J 26 ASP cc_start: 0.8914 (t0) cc_final: 0.8598 (t70) REVERT: J 110 GLU cc_start: 0.8807 (mm-30) cc_final: 0.8483 (mp0) REVERT: J 114 ARG cc_start: 0.9347 (OUTLIER) cc_final: 0.7411 (tmt170) REVERT: J 324 SER cc_start: 0.9545 (m) cc_final: 0.9289 (p) REVERT: J 348 ARG cc_start: 0.8968 (mtt-85) cc_final: 0.8671 (mtt-85) REVERT: J 457 GLU cc_start: 0.8694 (mm-30) cc_final: 0.8443 (mm-30) REVERT: J 471 TYR cc_start: 0.9218 (m-80) cc_final: 0.8781 (m-80) REVERT: K 15 GLN cc_start: 0.8742 (tm130) cc_final: 0.8542 (tm-30) REVERT: K 37 GLN cc_start: 0.8800 (mm-40) cc_final: 0.8286 (mm-40) REVERT: K 86 ASP cc_start: 0.8857 (t0) cc_final: 0.8553 (t0) REVERT: K 88 PHE cc_start: 0.7269 (m-80) cc_final: 0.6958 (m-80) REVERT: K 210 GLU cc_start: 0.9048 (mm-30) cc_final: 0.8828 (mm-30) REVERT: K 229 GLU cc_start: 0.8823 (OUTLIER) cc_final: 0.8587 (tt0) REVERT: K 290 THR cc_start: 0.8748 (p) cc_final: 0.8487 (p) REVERT: K 348 ARG cc_start: 0.8602 (mtm180) cc_final: 0.8045 (mtm-85) REVERT: K 385 MET cc_start: 0.9412 (mmm) cc_final: 0.9100 (mmp) REVERT: K 453 GLU cc_start: 0.8820 (pp20) cc_final: 0.8586 (pp20) REVERT: K 470 GLU cc_start: 0.9116 (OUTLIER) cc_final: 0.8886 (mt-10) REVERT: K 471 TYR cc_start: 0.8585 (m-80) cc_final: 0.8146 (m-80) REVERT: L 15 GLN cc_start: 0.8505 (mp10) cc_final: 0.8117 (mp10) REVERT: L 36 GLN cc_start: 0.9433 (OUTLIER) cc_final: 0.9136 (tt0) REVERT: L 37 GLN cc_start: 0.8817 (mm-40) cc_final: 0.8284 (mt0) REVERT: L 154 SER cc_start: 0.8296 (m) cc_final: 0.7544 (p) REVERT: L 198 HIS cc_start: 0.8089 (OUTLIER) cc_final: 0.7848 (t70) REVERT: L 208 LEU cc_start: 0.9272 (OUTLIER) cc_final: 0.9054 (mt) REVERT: L 209 GLU cc_start: 0.8747 (tp30) cc_final: 0.8506 (tp30) REVERT: L 243 GLU cc_start: 0.9246 (OUTLIER) cc_final: 0.9017 (mm-30) REVERT: L 335 PHE cc_start: 0.9015 (m-80) cc_final: 0.8309 (m-80) REVERT: L 348 ARG cc_start: 0.8180 (mtm-85) cc_final: 0.7889 (mpt180) REVERT: L 364 ARG cc_start: 0.8486 (mtm180) cc_final: 0.8175 (mmt180) REVERT: L 453 GLU cc_start: 0.8243 (pp20) cc_final: 0.7596 (pp20) REVERT: M 26 ASP cc_start: 0.8008 (t0) cc_final: 0.7642 (t0) REVERT: M 31 ASP cc_start: 0.9059 (OUTLIER) cc_final: 0.8645 (p0) REVERT: M 35 LYS cc_start: 0.9318 (tmtm) cc_final: 0.8776 (tppp) REVERT: M 37 GLN cc_start: 0.8529 (tp40) cc_final: 0.8190 (tp40) REVERT: M 57 MET cc_start: 0.8484 (mmm) cc_final: 0.8164 (mmt) REVERT: M 110 GLU cc_start: 0.8926 (mp0) cc_final: 0.8477 (pm20) REVERT: M 121 GLU cc_start: 0.8287 (pt0) cc_final: 0.8059 (pp20) REVERT: M 204 MET cc_start: 0.8920 (mtt) cc_final: 0.8468 (mtt) REVERT: M 277 MET cc_start: 0.9131 (ttp) cc_final: 0.8922 (ttm) REVERT: M 429 GLU cc_start: 0.8837 (tp30) cc_final: 0.8629 (mm-30) REVERT: M 457 GLU cc_start: 0.8118 (pp20) cc_final: 0.7736 (pp20) REVERT: M 458 GLU cc_start: 0.8858 (mm-30) cc_final: 0.8625 (mm-30) REVERT: M 459 GLU cc_start: 0.8346 (tm-30) cc_final: 0.8088 (tt0) REVERT: N 35 LYS cc_start: 0.8583 (tppt) cc_final: 0.7772 (tppp) REVERT: N 36 GLN cc_start: 0.8327 (OUTLIER) cc_final: 0.7605 (tt0) REVERT: N 37 GLN cc_start: 0.7970 (OUTLIER) cc_final: 0.6885 (mp10) REVERT: N 110 GLU cc_start: 0.8460 (tp30) cc_final: 0.7610 (tp30) REVERT: N 153 ILE cc_start: 0.7837 (OUTLIER) cc_final: 0.6980 (tp) REVERT: N 204 MET cc_start: 0.8787 (OUTLIER) cc_final: 0.8344 (mtt) REVERT: O 36 GLN cc_start: 0.8169 (mp10) cc_final: 0.7389 (mt0) REVERT: O 73 ASP cc_start: 0.4225 (OUTLIER) cc_final: 0.3676 (m-30) REVERT: O 74 MET cc_start: 0.4660 (ppp) cc_final: 0.3993 (ppp) REVERT: O 86 ASP cc_start: 0.8822 (t0) cc_final: 0.8308 (t0) REVERT: O 258 TYR cc_start: 0.7926 (OUTLIER) cc_final: 0.7403 (t80) REVERT: O 265 MET cc_start: 0.8887 (OUTLIER) cc_final: 0.7912 (ppp) REVERT: O 310 ILE cc_start: 0.8280 (OUTLIER) cc_final: 0.8069 (mp) REVERT: O 331 LEU cc_start: 0.9067 (mp) cc_final: 0.8814 (mm) REVERT: O 371 ASP cc_start: 0.8166 (OUTLIER) cc_final: 0.7844 (m-30) REVERT: O 453 GLU cc_start: 0.9038 (tm-30) cc_final: 0.8722 (pp20) REVERT: P 23 LYS cc_start: 0.9009 (pttt) cc_final: 0.8756 (pptt) REVERT: P 47 LEU cc_start: 0.8743 (OUTLIER) cc_final: 0.8366 (mm) REVERT: P 67 LYS cc_start: 0.8433 (OUTLIER) cc_final: 0.8186 (mmpt) REVERT: P 121 GLU cc_start: 0.8430 (mm-30) cc_final: 0.8196 (mt-10) REVERT: P 161 PHE cc_start: 0.7895 (m-10) cc_final: 0.7207 (m-10) REVERT: P 273 ASN cc_start: 0.9246 (m-40) cc_final: 0.8866 (m-40) REVERT: P 340 MET cc_start: 0.6580 (tpp) cc_final: 0.5792 (mpt) REVERT: P 430 LEU cc_start: 0.9359 (tp) cc_final: 0.9118 (tm) REVERT: P 453 GLU cc_start: 0.9002 (mm-30) cc_final: 0.8656 (mm-30) REVERT: P 457 GLU cc_start: 0.8768 (mm-30) cc_final: 0.8410 (mm-30) REVERT: Q 41 MET cc_start: 0.8584 (ptp) cc_final: 0.8211 (ptp) REVERT: Q 74 MET cc_start: 0.8575 (mmt) cc_final: 0.8343 (mmm) REVERT: Q 140 GLU cc_start: 0.8429 (OUTLIER) cc_final: 0.8170 (pm20) REVERT: Q 202 THR cc_start: 0.9646 (m) cc_final: 0.9422 (p) REVERT: Q 210 GLU cc_start: 0.8839 (mt-10) cc_final: 0.8600 (pt0) REVERT: Q 243 GLU cc_start: 0.8894 (mt-10) cc_final: 0.8371 (mt-10) REVERT: Q 307 ILE cc_start: 0.9307 (mt) cc_final: 0.9085 (mt) REVERT: Q 340 MET cc_start: 0.7285 (mmm) cc_final: 0.6889 (ttm) REVERT: R 16 LEU cc_start: 0.8389 (OUTLIER) cc_final: 0.8109 (mt) REVERT: R 47 LEU cc_start: 0.8287 (OUTLIER) cc_final: 0.7996 (mm) REVERT: R 122 GLU cc_start: 0.8271 (mm-30) cc_final: 0.7857 (mm-30) REVERT: R 202 THR cc_start: 0.8688 (m) cc_final: 0.8427 (p) REVERT: R 210 GLU cc_start: 0.9260 (mt-10) cc_final: 0.8746 (mt-10) REVERT: R 258 TYR cc_start: 0.7987 (OUTLIER) cc_final: 0.7615 (t80) REVERT: R 457 GLU cc_start: 0.9200 (pp20) cc_final: 0.8976 (pp20) REVERT: R 477 VAL cc_start: 0.8612 (t) cc_final: 0.8388 (m) REVERT: S 15 GLN cc_start: 0.8777 (OUTLIER) cc_final: 0.8123 (tp-100) REVERT: S 74 MET cc_start: 0.8470 (mmt) cc_final: 0.7908 (mmm) REVERT: S 209 GLU cc_start: 0.8693 (mm-30) cc_final: 0.7998 (mm-30) REVERT: S 214 VAL cc_start: 0.8694 (t) cc_final: 0.7985 (m) REVERT: S 265 MET cc_start: 0.7726 (mmt) cc_final: 0.7396 (mtm) REVERT: S 273 ASN cc_start: 0.8512 (t0) cc_final: 0.8273 (p0) REVERT: S 476 SER cc_start: 0.9055 (t) cc_final: 0.8772 (p) REVERT: T 15 GLN cc_start: 0.8350 (mm-40) cc_final: 0.7947 (mp10) REVERT: T 106 MET cc_start: 0.8513 (mmm) cc_final: 0.8035 (mmm) REVERT: T 202 THR cc_start: 0.8809 (p) cc_final: 0.8569 (p) REVERT: T 209 GLU cc_start: 0.7753 (mm-30) cc_final: 0.7459 (mm-30) REVERT: T 286 ASP cc_start: 0.8064 (m-30) cc_final: 0.7677 (m-30) REVERT: T 288 LYS cc_start: 0.8746 (tppt) cc_final: 0.8250 (tptp) REVERT: T 304 LEU cc_start: 0.7931 (mt) cc_final: 0.7498 (mm) REVERT: T 402 ASP cc_start: 0.7860 (m-30) cc_final: 0.7366 (t0) REVERT: T 448 ILE cc_start: 0.8775 (pt) cc_final: 0.8559 (pp) REVERT: T 472 ASP cc_start: 0.7588 (m-30) cc_final: 0.7263 (m-30) REVERT: U 13 SER cc_start: 0.8606 (t) cc_final: 0.8329 (m) REVERT: U 35 LYS cc_start: 0.7188 (tmmt) cc_final: 0.6762 (ttpp) REVERT: U 36 GLN cc_start: 0.7486 (pp30) cc_final: 0.7276 (tt0) REVERT: U 53 GLU cc_start: 0.7974 (mm-30) cc_final: 0.7314 (mm-30) REVERT: U 99 ASP cc_start: 0.7874 (m-30) cc_final: 0.7567 (m-30) REVERT: U 138 GLU cc_start: 0.7949 (tm-30) cc_final: 0.7465 (pp20) REVERT: U 330 ARG cc_start: 0.7952 (OUTLIER) cc_final: 0.7548 (ttp-110) REVERT: V 37 GLN cc_start: 0.8316 (mm-40) cc_final: 0.7935 (mp-120) REVERT: V 41 MET cc_start: 0.7646 (ppp) cc_final: 0.7251 (ppp) REVERT: V 106 MET cc_start: 0.8410 (mmm) cc_final: 0.7812 (mmm) REVERT: V 157 MET cc_start: 0.6794 (ttt) cc_final: 0.6542 (ttm) REVERT: V 216 GLU cc_start: 0.8123 (mm-30) cc_final: 0.7883 (mp0) REVERT: V 347 ASN cc_start: 0.7708 (t0) cc_final: 0.6227 (m110) REVERT: V 393 ASN cc_start: 0.8632 (m-40) cc_final: 0.8238 (p0) REVERT: V 396 HIS cc_start: 0.7454 (t70) cc_final: 0.7176 (t70) REVERT: V 452 ILE cc_start: 0.8617 (OUTLIER) cc_final: 0.8353 (tp) REVERT: W 48 ASP cc_start: 0.8596 (p0) cc_final: 0.8208 (p0) REVERT: W 50 GLU cc_start: 0.9284 (mm-30) cc_final: 0.8922 (mp0) REVERT: W 67 LYS cc_start: 0.8958 (pmtt) cc_final: 0.8485 (mmmt) REVERT: W 86 ASP cc_start: 0.8578 (t0) cc_final: 0.7707 (t70) REVERT: W 158 PHE cc_start: 0.7116 (OUTLIER) cc_final: 0.6525 (p90) REVERT: W 211 MET cc_start: 0.8422 (tpp) cc_final: 0.8138 (mtt) REVERT: W 253 ASN cc_start: 0.8776 (OUTLIER) cc_final: 0.8266 (m110) REVERT: W 256 ASP cc_start: 0.8642 (t70) cc_final: 0.8369 (t0) REVERT: W 341 LEU cc_start: 0.9109 (tp) cc_final: 0.8880 (tm) REVERT: W 449 ASP cc_start: 0.8959 (m-30) cc_final: 0.8717 (m-30) REVERT: X 45 ASP cc_start: 0.9166 (t0) cc_final: 0.8490 (p0) REVERT: X 227 GLN cc_start: 0.7677 (tm-30) cc_final: 0.7224 (tm-30) REVERT: X 272 ASP cc_start: 0.8830 (OUTLIER) cc_final: 0.8581 (t0) REVERT: X 385 MET cc_start: 0.8866 (tpp) cc_final: 0.8553 (tpp) REVERT: X 457 GLU cc_start: 0.9039 (pp20) cc_final: 0.8750 (pp20) REVERT: X 460 ILE cc_start: 0.9057 (OUTLIER) cc_final: 0.8676 (pp) REVERT: X 470 GLU cc_start: 0.9059 (mm-30) cc_final: 0.8850 (mt-10) REVERT: Y 41 MET cc_start: 0.8077 (ppp) cc_final: 0.7830 (ppp) REVERT: Y 77 MET cc_start: 0.7961 (tpp) cc_final: 0.7677 (tpp) REVERT: Y 100 ILE cc_start: 0.8635 (mm) cc_final: 0.8428 (OUTLIER) REVERT: Y 106 MET cc_start: 0.9188 (tpp) cc_final: 0.8869 (mmm) REVERT: Y 116 ILE cc_start: 0.8541 (OUTLIER) cc_final: 0.8314 (mp) REVERT: Y 243 GLU cc_start: 0.8460 (mt-10) cc_final: 0.8188 (mt-10) REVERT: Y 444 THR cc_start: 0.8055 (OUTLIER) cc_final: 0.7772 (t) REVERT: Y 449 ASP cc_start: 0.9233 (m-30) cc_final: 0.8940 (m-30) REVERT: Y 460 ILE cc_start: 0.8693 (mm) cc_final: 0.8443 (pp) REVERT: Z 15 GLN cc_start: 0.8849 (mp10) cc_final: 0.8535 (mp10) REVERT: Z 26 ASP cc_start: 0.7157 (t0) cc_final: 0.6763 (t0) REVERT: Z 100 ILE cc_start: 0.9467 (tp) cc_final: 0.9239 (pp) REVERT: Z 157 MET cc_start: 0.8126 (ptp) cc_final: 0.7883 (ttm) REVERT: Z 459 GLU cc_start: 0.8902 (pp20) cc_final: 0.8501 (pp20) REVERT: Z 472 ASP cc_start: 0.8549 (m-30) cc_final: 0.8194 (m-30) REVERT: a 15 GLN cc_start: 0.8394 (mp10) cc_final: 0.8073 (mp10) REVERT: a 21 ASP cc_start: 0.8777 (t0) cc_final: 0.8480 (OUTLIER) REVERT: a 37 GLN cc_start: 0.7871 (tm-30) cc_final: 0.7480 (tm130) REVERT: a 429 GLU cc_start: 0.9010 (mm-30) cc_final: 0.8447 (mt-10) REVERT: a 458 GLU cc_start: 0.8848 (mm-30) cc_final: 0.8609 (mp0) REVERT: b 36 GLN cc_start: 0.8105 (tm-30) cc_final: 0.7672 (tm130) REVERT: b 37 GLN cc_start: 0.8499 (OUTLIER) cc_final: 0.7898 (tm-30) REVERT: b 76 LEU cc_start: 0.7870 (OUTLIER) cc_final: 0.7655 (pp) REVERT: b 158 PHE cc_start: 0.8283 (p90) cc_final: 0.7961 (p90) REVERT: b 227 GLN cc_start: 0.8788 (OUTLIER) cc_final: 0.8489 (mm110) REVERT: b 243 GLU cc_start: 0.8699 (mm-30) cc_final: 0.8428 (mm-30) REVERT: b 252 HIS cc_start: 0.7743 (OUTLIER) cc_final: 0.7426 (m-70) REVERT: b 261 THR cc_start: 0.7609 (OUTLIER) cc_final: 0.7320 (p) REVERT: b 304 LEU cc_start: 0.8104 (mt) cc_final: 0.7553 (tt) REVERT: b 340 MET cc_start: 0.5386 (mpt) cc_final: 0.5119 (pmm) REVERT: b 472 ASP cc_start: 0.8486 (m-30) cc_final: 0.8183 (m-30) outliers start: 450 outliers final: 138 residues processed: 1908 average time/residue: 1.4745 time to fit residues: 3915.1741 Evaluate side-chains 1586 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 1402 time to evaluate : 7.702 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 123 TYR Chi-restraints excluded: chain A residue 129 ILE Chi-restraints excluded: chain A residue 200 ILE Chi-restraints excluded: chain A residue 214 VAL Chi-restraints excluded: chain A residue 252 HIS Chi-restraints excluded: chain B residue 33 LYS Chi-restraints excluded: chain B residue 98 CYS Chi-restraints excluded: chain B residue 224 THR Chi-restraints excluded: chain B residue 269 LEU Chi-restraints excluded: chain B residue 458 GLU Chi-restraints excluded: chain B residue 463 ARG Chi-restraints excluded: chain C residue 56 LYS Chi-restraints excluded: chain C residue 93 THR Chi-restraints excluded: chain C residue 122 GLU Chi-restraints excluded: chain C residue 224 THR Chi-restraints excluded: chain C residue 269 LEU Chi-restraints excluded: chain C residue 322 ASN Chi-restraints excluded: chain C residue 472 ASP Chi-restraints excluded: chain D residue 84 VAL Chi-restraints excluded: chain D residue 214 VAL Chi-restraints excluded: chain D residue 228 ASN Chi-restraints excluded: chain D residue 277 MET Chi-restraints excluded: chain D residue 469 LEU Chi-restraints excluded: chain D residue 471 TYR Chi-restraints excluded: chain E residue 97 VAL Chi-restraints excluded: chain E residue 284 SER Chi-restraints excluded: chain E residue 310 ILE Chi-restraints excluded: chain E residue 453 GLU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 85 LEU Chi-restraints excluded: chain F residue 147 VAL Chi-restraints excluded: chain F residue 258 TYR Chi-restraints excluded: chain F residue 272 ASP Chi-restraints excluded: chain F residue 310 ILE Chi-restraints excluded: chain F residue 322 ASN Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 430 LEU Chi-restraints excluded: chain F residue 443 PHE Chi-restraints excluded: chain F residue 462 VAL Chi-restraints excluded: chain G residue 32 THR Chi-restraints excluded: chain G residue 84 VAL Chi-restraints excluded: chain G residue 121 GLU Chi-restraints excluded: chain G residue 133 VAL Chi-restraints excluded: chain G residue 211 MET Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain G residue 302 THR Chi-restraints excluded: chain G residue 304 LEU Chi-restraints excluded: chain G residue 313 HIS Chi-restraints excluded: chain G residue 443 PHE Chi-restraints excluded: chain G residue 459 GLU Chi-restraints excluded: chain H residue 16 LEU Chi-restraints excluded: chain H residue 93 THR Chi-restraints excluded: chain H residue 286 ASP Chi-restraints excluded: chain H residue 310 ILE Chi-restraints excluded: chain H residue 313 HIS Chi-restraints excluded: chain H residue 462 VAL Chi-restraints excluded: chain I residue 13 SER Chi-restraints excluded: chain I residue 45 ASP Chi-restraints excluded: chain I residue 69 ILE Chi-restraints excluded: chain I residue 74 MET Chi-restraints excluded: chain I residue 118 LYS Chi-restraints excluded: chain I residue 126 SER Chi-restraints excluded: chain I residue 224 THR Chi-restraints excluded: chain I residue 262 VAL Chi-restraints excluded: chain I residue 453 GLU Chi-restraints excluded: chain J residue 37 GLN Chi-restraints excluded: chain J residue 84 VAL Chi-restraints excluded: chain J residue 114 ARG Chi-restraints excluded: chain J residue 224 THR Chi-restraints excluded: chain J residue 462 VAL Chi-restraints excluded: chain K residue 45 ASP Chi-restraints excluded: chain K residue 156 SER Chi-restraints excluded: chain K residue 160 ILE Chi-restraints excluded: chain K residue 198 HIS Chi-restraints excluded: chain K residue 229 GLU Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 327 SER Chi-restraints excluded: chain K residue 395 ILE Chi-restraints excluded: chain K residue 470 GLU Chi-restraints excluded: chain L residue 36 GLN Chi-restraints excluded: chain L residue 62 SER Chi-restraints excluded: chain L residue 198 HIS Chi-restraints excluded: chain L residue 208 LEU Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain L residue 243 GLU Chi-restraints excluded: chain M residue 31 ASP Chi-restraints excluded: chain M residue 47 LEU Chi-restraints excluded: chain N residue 32 THR Chi-restraints excluded: chain N residue 36 GLN Chi-restraints excluded: chain N residue 37 GLN Chi-restraints excluded: chain N residue 39 VAL Chi-restraints excluded: chain N residue 153 ILE Chi-restraints excluded: chain N residue 160 ILE Chi-restraints excluded: chain N residue 204 MET Chi-restraints excluded: chain N residue 325 THR Chi-restraints excluded: chain N residue 469 LEU Chi-restraints excluded: chain O residue 73 ASP Chi-restraints excluded: chain O residue 131 ASP Chi-restraints excluded: chain O residue 133 VAL Chi-restraints excluded: chain O residue 237 LEU Chi-restraints excluded: chain O residue 258 TYR Chi-restraints excluded: chain O residue 265 MET Chi-restraints excluded: chain O residue 310 ILE Chi-restraints excluded: chain O residue 351 SER Chi-restraints excluded: chain O residue 371 ASP Chi-restraints excluded: chain O residue 388 LEU Chi-restraints excluded: chain O residue 467 HIS Chi-restraints excluded: chain O residue 469 LEU Chi-restraints excluded: chain P residue 25 VAL Chi-restraints excluded: chain P residue 47 LEU Chi-restraints excluded: chain P residue 67 LYS Chi-restraints excluded: chain P residue 460 ILE Chi-restraints excluded: chain Q residue 25 VAL Chi-restraints excluded: chain Q residue 45 ASP Chi-restraints excluded: chain Q residue 98 CYS Chi-restraints excluded: chain Q residue 140 GLU Chi-restraints excluded: chain Q residue 200 ILE Chi-restraints excluded: chain Q residue 215 VAL Chi-restraints excluded: chain Q residue 220 HIS Chi-restraints excluded: chain Q residue 391 ILE Chi-restraints excluded: chain Q residue 469 LEU Chi-restraints excluded: chain R residue 16 LEU Chi-restraints excluded: chain R residue 47 LEU Chi-restraints excluded: chain R residue 62 SER Chi-restraints excluded: chain R residue 82 THR Chi-restraints excluded: chain R residue 158 PHE Chi-restraints excluded: chain R residue 200 ILE Chi-restraints excluded: chain R residue 209 GLU Chi-restraints excluded: chain R residue 258 TYR Chi-restraints excluded: chain S residue 15 GLN Chi-restraints excluded: chain S residue 20 HIS Chi-restraints excluded: chain S residue 206 ASN Chi-restraints excluded: chain S residue 247 LEU Chi-restraints excluded: chain S residue 331 LEU Chi-restraints excluded: chain T residue 45 ASP Chi-restraints excluded: chain T residue 47 LEU Chi-restraints excluded: chain T residue 76 LEU Chi-restraints excluded: chain T residue 147 VAL Chi-restraints excluded: chain U residue 25 VAL Chi-restraints excluded: chain U residue 32 THR Chi-restraints excluded: chain U residue 69 ILE Chi-restraints excluded: chain U residue 144 PHE Chi-restraints excluded: chain U residue 210 GLU Chi-restraints excluded: chain U residue 237 LEU Chi-restraints excluded: chain U residue 247 LEU Chi-restraints excluded: chain U residue 252 HIS Chi-restraints excluded: chain U residue 282 SER Chi-restraints excluded: chain U residue 302 THR Chi-restraints excluded: chain U residue 330 ARG Chi-restraints excluded: chain U residue 443 PHE Chi-restraints excluded: chain V residue 135 VAL Chi-restraints excluded: chain V residue 142 PHE Chi-restraints excluded: chain V residue 247 LEU Chi-restraints excluded: chain V residue 452 ILE Chi-restraints excluded: chain W residue 158 PHE Chi-restraints excluded: chain W residue 224 THR Chi-restraints excluded: chain W residue 253 ASN Chi-restraints excluded: chain W residue 332 VAL Chi-restraints excluded: chain X residue 47 LEU Chi-restraints excluded: chain X residue 272 ASP Chi-restraints excluded: chain X residue 460 ILE Chi-restraints excluded: chain Y residue 116 ILE Chi-restraints excluded: chain Y residue 200 ILE Chi-restraints excluded: chain Y residue 237 LEU Chi-restraints excluded: chain Y residue 320 PHE Chi-restraints excluded: chain Y residue 351 SER Chi-restraints excluded: chain Y residue 444 THR Chi-restraints excluded: chain Z residue 106 MET Chi-restraints excluded: chain Z residue 269 LEU Chi-restraints excluded: chain Z residue 332 VAL Chi-restraints excluded: chain Z residue 454 LEU Chi-restraints excluded: chain a residue 40 THR Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 332 VAL Chi-restraints excluded: chain a residue 469 LEU Chi-restraints excluded: chain b residue 37 GLN Chi-restraints excluded: chain b residue 76 LEU Chi-restraints excluded: chain b residue 133 VAL Chi-restraints excluded: chain b residue 227 GLN Chi-restraints excluded: chain b residue 252 HIS Chi-restraints excluded: chain b residue 261 THR Chi-restraints excluded: chain b residue 282 SER Chi-restraints excluded: chain b residue 469 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1149 random chunks: chunk 373 optimal weight: 10.0000 chunk 1000 optimal weight: 5.9990 chunk 219 optimal weight: 1.9990 chunk 652 optimal weight: 9.9990 chunk 274 optimal weight: 4.9990 chunk 1111 optimal weight: 6.9990 chunk 922 optimal weight: 10.0000 chunk 514 optimal weight: 4.9990 chunk 92 optimal weight: 3.9990 chunk 367 optimal weight: 0.9990 chunk 583 optimal weight: 6.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 36 GLN ** A 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 392 GLN D 220 HIS ** F 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 245 GLN ** G 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 20 HIS H 245 GLN ** H 467 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 322 ASN ** J 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 198 HIS L 220 HIS L 245 GLN N 37 GLN O 227 GLN P 326 ASN ** Q 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 198 HIS S 15 GLN S 20 HIS S 227 GLN S 245 GLN S 252 HIS T 198 HIS T 219 HIS ** T 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 220 HIS ** X 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 347 ASN ** b 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 245 GLN ** b 289 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 24 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8368 moved from start: 1.8821 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.177 93145 Z= 0.330 Angle : 0.781 13.663 125827 Z= 0.402 Chirality : 0.049 0.466 13618 Planarity : 0.005 0.090 16428 Dihedral : 5.178 77.449 12469 Min Nonbonded Distance : 2.018 Molprobity Statistics. All-atom Clashscore : 13.29 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.53 % Favored : 96.45 % Rotamer: Outliers : 4.98 % Allowed : 27.45 % Favored : 67.57 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.27 (0.08), residues: 11486 helix: 1.18 (0.08), residues: 4361 sheet: -0.31 (0.11), residues: 2212 loop : -0.38 (0.09), residues: 4913 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP F 66 HIS 0.025 0.001 HIS S 14 PHE 0.046 0.002 PHE Y 320 TYR 0.030 0.002 TYR Z 296 ARG 0.021 0.001 ARG O 119 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1879 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 483 poor density : 1396 time to evaluate : 8.057 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: A 11 TYR cc_start: 0.6157 (t80) cc_final: 0.5932 (t80) REVERT: A 216 GLU cc_start: 0.8425 (mt-10) cc_final: 0.8185 (mt-10) REVERT: A 258 TYR cc_start: 0.8126 (OUTLIER) cc_final: 0.7063 (t80) REVERT: A 371 ASP cc_start: 0.8975 (OUTLIER) cc_final: 0.8580 (t0) REVERT: A 458 GLU cc_start: 0.8637 (tp30) cc_final: 0.8423 (tp30) REVERT: A 459 GLU cc_start: 0.8575 (tp30) cc_final: 0.8309 (tm-30) REVERT: A 460 ILE cc_start: 0.8876 (mm) cc_final: 0.8530 (mp) REVERT: A 462 VAL cc_start: 0.8230 (t) cc_final: 0.8001 (t) REVERT: A 470 GLU cc_start: 0.9029 (mt-10) cc_final: 0.8663 (mt-10) REVERT: B 45 ASP cc_start: 0.8802 (p0) cc_final: 0.8455 (p0) REVERT: B 50 GLU cc_start: 0.9109 (tp30) cc_final: 0.8896 (tp30) REVERT: B 74 MET cc_start: 0.8287 (OUTLIER) cc_final: 0.7735 (mmt) REVERT: B 77 MET cc_start: 0.9153 (mmt) cc_final: 0.8873 (mmm) REVERT: B 118 LYS cc_start: 0.9335 (OUTLIER) cc_final: 0.9053 (mtmt) REVERT: B 146 GLU cc_start: 0.8210 (pm20) cc_final: 0.7816 (pm20) REVERT: B 157 MET cc_start: 0.6594 (OUTLIER) cc_final: 0.5787 (tpp) REVERT: B 211 MET cc_start: 0.9040 (OUTLIER) cc_final: 0.8648 (mmt) REVERT: B 453 GLU cc_start: 0.8569 (mm-30) cc_final: 0.8184 (mm-30) REVERT: B 457 GLU cc_start: 0.8517 (mm-30) cc_final: 0.8211 (mm-30) REVERT: C 15 GLN cc_start: 0.8094 (pm20) cc_final: 0.7885 (pm20) REVERT: C 122 GLU cc_start: 0.8842 (OUTLIER) cc_final: 0.8560 (pp20) REVERT: C 145 ASP cc_start: 0.8565 (m-30) cc_final: 0.8279 (m-30) REVERT: C 340 MET cc_start: 0.7186 (mtm) cc_final: 0.6863 (mtp) REVERT: C 346 ARG cc_start: 0.8192 (OUTLIER) cc_final: 0.7752 (ptp-110) REVERT: C 348 ARG cc_start: 0.8226 (mtt90) cc_final: 0.7887 (mtt180) REVERT: C 392 GLN cc_start: 0.8693 (pt0) cc_final: 0.8348 (pt0) REVERT: C 453 GLU cc_start: 0.8528 (mm-30) cc_final: 0.8177 (mm-30) REVERT: C 457 GLU cc_start: 0.8724 (mm-30) cc_final: 0.8497 (mp0) REVERT: D 35 LYS cc_start: 0.5693 (tppp) cc_final: 0.5440 (ttmm) REVERT: D 41 MET cc_start: 0.9166 (mtm) cc_final: 0.8913 (ptp) REVERT: D 216 GLU cc_start: 0.8874 (tt0) cc_final: 0.8613 (tt0) REVERT: D 277 MET cc_start: 0.9261 (OUTLIER) cc_final: 0.8929 (mtm) REVERT: E 157 MET cc_start: 0.6839 (mtt) cc_final: 0.6499 (mmt) REVERT: E 346 ARG cc_start: 0.7616 (mmp-170) cc_final: 0.7111 (mmp-170) REVERT: E 348 ARG cc_start: 0.7824 (ptt180) cc_final: 0.6987 (pmm-80) REVERT: E 396 HIS cc_start: 0.8130 (OUTLIER) cc_final: 0.7817 (p-80) REVERT: E 453 GLU cc_start: 0.8290 (OUTLIER) cc_final: 0.7877 (mm-30) REVERT: E 457 GLU cc_start: 0.8895 (mm-30) cc_final: 0.8646 (mm-30) REVERT: E 458 GLU cc_start: 0.8911 (mt-10) cc_final: 0.8651 (mt-10) REVERT: E 471 TYR cc_start: 0.8566 (OUTLIER) cc_final: 0.8340 (m-80) REVERT: F 15 GLN cc_start: 0.8362 (mt0) cc_final: 0.7725 (tm-30) REVERT: F 16 LEU cc_start: 0.8288 (tt) cc_final: 0.7931 (tt) REVERT: F 41 MET cc_start: 0.8713 (mtp) cc_final: 0.8458 (mtm) REVERT: F 124 LEU cc_start: 0.9185 (OUTLIER) cc_final: 0.8779 (tm) REVERT: F 348 ARG cc_start: 0.6968 (mtm180) cc_final: 0.6508 (ttm110) REVERT: F 472 ASP cc_start: 0.9130 (t0) cc_final: 0.8885 (t0) REVERT: G 53 GLU cc_start: 0.8165 (mm-30) cc_final: 0.7793 (mm-30) REVERT: G 74 MET cc_start: 0.8068 (mmm) cc_final: 0.7577 (mmm) REVERT: G 94 LEU cc_start: 0.9134 (tp) cc_final: 0.8910 (tm) REVERT: G 107 GLN cc_start: 0.7383 (pm20) cc_final: 0.7129 (pm20) REVERT: G 160 ILE cc_start: 0.9449 (OUTLIER) cc_final: 0.8998 (mm) REVERT: G 210 GLU cc_start: 0.8956 (mt-10) cc_final: 0.8740 (mt-10) REVERT: G 288 LYS cc_start: 0.9084 (tmtt) cc_final: 0.8624 (tptp) REVERT: G 340 MET cc_start: 0.7007 (mmt) cc_final: 0.6646 (mtt) REVERT: G 364 ARG cc_start: 0.8329 (ttp-170) cc_final: 0.7844 (ttm170) REVERT: G 459 GLU cc_start: 0.8318 (OUTLIER) cc_final: 0.7880 (tt0) REVERT: H 15 GLN cc_start: 0.9287 (tm-30) cc_final: 0.8886 (tp-100) REVERT: H 18 LYS cc_start: 0.9350 (OUTLIER) cc_final: 0.9037 (mttt) REVERT: H 50 GLU cc_start: 0.9057 (mm-30) cc_final: 0.8791 (tp30) REVERT: H 106 MET cc_start: 0.8282 (mmm) cc_final: 0.7995 (tpp) REVERT: H 210 GLU cc_start: 0.8950 (mm-30) cc_final: 0.8651 (mt-10) REVERT: H 347 ASN cc_start: 0.8269 (t0) cc_final: 0.7889 (t0) REVERT: H 436 PHE cc_start: 0.8258 (OUTLIER) cc_final: 0.7969 (p90) REVERT: H 459 GLU cc_start: 0.7958 (OUTLIER) cc_final: 0.7656 (tp30) REVERT: I 15 GLN cc_start: 0.8550 (tt0) cc_final: 0.8346 (tm-30) REVERT: I 48 ASP cc_start: 0.8781 (m-30) cc_final: 0.8269 (p0) REVERT: I 50 GLU cc_start: 0.8502 (mp0) cc_final: 0.7829 (mp0) REVERT: I 62 SER cc_start: 0.9664 (m) cc_final: 0.9398 (p) REVERT: I 118 LYS cc_start: 0.9226 (OUTLIER) cc_final: 0.8758 (mtmt) REVERT: I 277 MET cc_start: 0.9125 (ttt) cc_final: 0.8804 (ttm) REVERT: I 348 ARG cc_start: 0.8474 (mtm-85) cc_final: 0.8185 (mmt90) REVERT: J 26 ASP cc_start: 0.8903 (t70) cc_final: 0.8583 (t70) REVERT: J 74 MET cc_start: 0.7913 (mmt) cc_final: 0.7646 (mmt) REVERT: J 91 GLU cc_start: 0.8330 (tp30) cc_final: 0.7781 (tp30) REVERT: J 114 ARG cc_start: 0.9417 (OUTLIER) cc_final: 0.7559 (tmt170) REVERT: J 335 PHE cc_start: 0.8755 (m-80) cc_final: 0.8282 (m-80) REVERT: J 348 ARG cc_start: 0.8814 (mtt-85) cc_final: 0.7784 (mpt90) REVERT: J 453 GLU cc_start: 0.8459 (mm-30) cc_final: 0.8070 (mp0) REVERT: J 457 GLU cc_start: 0.8518 (mm-30) cc_final: 0.8202 (mm-30) REVERT: K 15 GLN cc_start: 0.8569 (tm130) cc_final: 0.8211 (tm-30) REVERT: K 73 ASP cc_start: 0.7124 (t0) cc_final: 0.6799 (p0) REVERT: K 74 MET cc_start: 0.7981 (OUTLIER) cc_final: 0.7485 (tpp) REVERT: K 106 MET cc_start: 0.8577 (tpp) cc_final: 0.8260 (tpp) REVERT: K 211 MET cc_start: 0.9232 (mmm) cc_final: 0.8971 (mtm) REVERT: K 290 THR cc_start: 0.8726 (p) cc_final: 0.8507 (p) REVERT: K 348 ARG cc_start: 0.8752 (mtm180) cc_final: 0.8223 (mtm-85) REVERT: K 453 GLU cc_start: 0.9010 (pp20) cc_final: 0.8808 (pp20) REVERT: L 15 GLN cc_start: 0.8692 (mp10) cc_final: 0.8242 (mp10) REVERT: L 48 ASP cc_start: 0.8481 (OUTLIER) cc_final: 0.7569 (p0) REVERT: L 146 GLU cc_start: 0.8711 (tp30) cc_final: 0.8399 (tp30) REVERT: L 208 LEU cc_start: 0.9396 (OUTLIER) cc_final: 0.9158 (mt) REVERT: L 209 GLU cc_start: 0.8708 (tp30) cc_final: 0.8500 (tp30) REVERT: L 228 ASN cc_start: 0.8909 (OUTLIER) cc_final: 0.8681 (m110) REVERT: L 335 PHE cc_start: 0.9089 (m-80) cc_final: 0.8867 (m-80) REVERT: L 348 ARG cc_start: 0.8461 (mtm-85) cc_final: 0.8215 (mtt90) REVERT: L 453 GLU cc_start: 0.8365 (pp20) cc_final: 0.7857 (pp20) REVERT: L 457 GLU cc_start: 0.8325 (OUTLIER) cc_final: 0.8070 (mp0) REVERT: M 26 ASP cc_start: 0.8452 (t0) cc_final: 0.8122 (t0) REVERT: M 35 LYS cc_start: 0.9225 (tmtm) cc_final: 0.8814 (tppp) REVERT: M 37 GLN cc_start: 0.8730 (tp40) cc_final: 0.8481 (mm-40) REVERT: M 40 THR cc_start: 0.9108 (OUTLIER) cc_final: 0.8845 (p) REVERT: M 106 MET cc_start: 0.8459 (mpp) cc_final: 0.8233 (tpp) REVERT: M 107 GLN cc_start: 0.8845 (mm-40) cc_final: 0.8573 (mm110) REVERT: M 110 GLU cc_start: 0.9029 (mp0) cc_final: 0.8442 (pm20) REVERT: M 121 GLU cc_start: 0.8447 (pt0) cc_final: 0.8006 (pp20) REVERT: M 204 MET cc_start: 0.9503 (mtt) cc_final: 0.9121 (mtt) REVERT: M 277 MET cc_start: 0.9250 (ttp) cc_final: 0.8939 (ttm) REVERT: M 429 GLU cc_start: 0.9329 (tp30) cc_final: 0.9085 (tp30) REVERT: N 15 GLN cc_start: 0.9176 (tp-100) cc_final: 0.8799 (tm-30) REVERT: N 81 SER cc_start: 0.9575 (OUTLIER) cc_final: 0.9346 (p) REVERT: N 94 LEU cc_start: 0.8673 (OUTLIER) cc_final: 0.8463 (mt) REVERT: N 104 SER cc_start: 0.9106 (OUTLIER) cc_final: 0.8702 (p) REVERT: N 110 GLU cc_start: 0.8671 (tp30) cc_final: 0.8201 (tt0) REVERT: N 148 LYS cc_start: 0.8208 (mtpp) cc_final: 0.7981 (mtpp) REVERT: N 364 ARG cc_start: 0.8317 (mtm180) cc_final: 0.7807 (mtt-85) REVERT: N 457 GLU cc_start: 0.8762 (tt0) cc_final: 0.8537 (tm-30) REVERT: N 473 LEU cc_start: 0.9213 (OUTLIER) cc_final: 0.8999 (mt) REVERT: O 36 GLN cc_start: 0.8636 (mp10) cc_final: 0.8436 (mt0) REVERT: O 118 LYS cc_start: 0.8442 (mtpp) cc_final: 0.7797 (mtmt) REVERT: O 258 TYR cc_start: 0.8258 (OUTLIER) cc_final: 0.7511 (t80) REVERT: O 351 SER cc_start: 0.9228 (OUTLIER) cc_final: 0.8900 (m) REVERT: O 371 ASP cc_start: 0.8409 (OUTLIER) cc_final: 0.7999 (m-30) REVERT: O 453 GLU cc_start: 0.9218 (tm-30) cc_final: 0.8917 (pp20) REVERT: O 470 GLU cc_start: 0.8802 (mt-10) cc_final: 0.8417 (pt0) REVERT: P 47 LEU cc_start: 0.8787 (OUTLIER) cc_final: 0.8403 (mm) REVERT: P 50 GLU cc_start: 0.9018 (tp30) cc_final: 0.8718 (mp0) REVERT: P 161 PHE cc_start: 0.8560 (m-10) cc_final: 0.7544 (m-80) REVERT: P 213 LEU cc_start: 0.8783 (OUTLIER) cc_final: 0.8557 (mp) REVERT: P 273 ASN cc_start: 0.9396 (m-40) cc_final: 0.9111 (m-40) REVERT: P 336 GLU cc_start: 0.7334 (pm20) cc_final: 0.7041 (pm20) REVERT: P 340 MET cc_start: 0.7337 (tpp) cc_final: 0.6623 (mpt) REVERT: P 430 LEU cc_start: 0.9495 (tp) cc_final: 0.9244 (tm) REVERT: P 453 GLU cc_start: 0.8988 (mm-30) cc_final: 0.8694 (mm-30) REVERT: P 457 GLU cc_start: 0.8747 (mm-30) cc_final: 0.8258 (mm-30) REVERT: P 471 TYR cc_start: 0.8674 (m-80) cc_final: 0.8268 (m-80) REVERT: Q 48 ASP cc_start: 0.8960 (p0) cc_final: 0.8732 (p0) REVERT: Q 62 SER cc_start: 0.9351 (OUTLIER) cc_final: 0.9127 (p) REVERT: Q 209 GLU cc_start: 0.9127 (mm-30) cc_final: 0.8909 (mp0) REVERT: Q 210 GLU cc_start: 0.8876 (mt-10) cc_final: 0.8622 (mt-10) REVERT: Q 340 MET cc_start: 0.7504 (mmm) cc_final: 0.7265 (ttm) REVERT: Q 454 LEU cc_start: 0.9358 (OUTLIER) cc_final: 0.8742 (tp) REVERT: Q 457 GLU cc_start: 0.8999 (mm-30) cc_final: 0.8289 (mp0) REVERT: Q 458 GLU cc_start: 0.9004 (mp0) cc_final: 0.8220 (mp0) REVERT: R 16 LEU cc_start: 0.8724 (OUTLIER) cc_final: 0.8455 (mt) REVERT: R 210 GLU cc_start: 0.9288 (mt-10) cc_final: 0.8772 (mt-10) REVERT: R 258 TYR cc_start: 0.8364 (OUTLIER) cc_final: 0.7692 (t80) REVERT: R 269 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8771 (tm) REVERT: R 340 MET cc_start: 0.7022 (mpt) cc_final: 0.6778 (mpt) REVERT: R 464 THR cc_start: 0.8796 (OUTLIER) cc_final: 0.8543 (p) REVERT: R 477 VAL cc_start: 0.8707 (t) cc_final: 0.8493 (m) REVERT: S 41 MET cc_start: 0.8415 (mtp) cc_final: 0.8087 (mtm) REVERT: S 48 ASP cc_start: 0.7460 (OUTLIER) cc_final: 0.7048 (t0) REVERT: S 209 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8408 (mm-30) REVERT: S 227 GLN cc_start: 0.8529 (OUTLIER) cc_final: 0.7874 (tp-100) REVERT: S 235 ASN cc_start: 0.6964 (OUTLIER) cc_final: 0.6471 (p0) REVERT: S 243 GLU cc_start: 0.9086 (mt-10) cc_final: 0.8857 (mt-10) REVERT: S 453 GLU cc_start: 0.9182 (pp20) cc_final: 0.8925 (pp20) REVERT: T 41 MET cc_start: 0.7414 (mmm) cc_final: 0.6842 (tmm) REVERT: T 106 MET cc_start: 0.8427 (mmm) cc_final: 0.8048 (mmm) REVERT: T 209 GLU cc_start: 0.8136 (mm-30) cc_final: 0.7876 (mm-30) REVERT: T 243 GLU cc_start: 0.9067 (mm-30) cc_final: 0.8761 (mt-10) REVERT: T 288 LYS cc_start: 0.9056 (tppt) cc_final: 0.8806 (tppp) REVERT: T 365 ILE cc_start: 0.8959 (tp) cc_final: 0.8735 (pp) REVERT: U 35 LYS cc_start: 0.8497 (tmmt) cc_final: 0.8179 (tmmt) REVERT: U 37 GLN cc_start: 0.7422 (mp10) cc_final: 0.6127 (mp10) REVERT: U 53 GLU cc_start: 0.8206 (mm-30) cc_final: 0.7613 (mm-30) REVERT: U 57 MET cc_start: 0.7389 (ppp) cc_final: 0.7019 (tpt) REVERT: U 138 GLU cc_start: 0.8312 (tm-30) cc_final: 0.7509 (pp20) REVERT: U 140 GLU cc_start: 0.8269 (OUTLIER) cc_final: 0.7407 (tm-30) REVERT: U 216 GLU cc_start: 0.8192 (pt0) cc_final: 0.7494 (pm20) REVERT: U 233 LYS cc_start: 0.8788 (mmmm) cc_final: 0.8470 (mtpp) REVERT: U 237 LEU cc_start: 0.9186 (OUTLIER) cc_final: 0.8721 (tm) REVERT: U 261 THR cc_start: 0.9029 (OUTLIER) cc_final: 0.8625 (p) REVERT: U 282 SER cc_start: 0.9230 (OUTLIER) cc_final: 0.9003 (m) REVERT: U 313 HIS cc_start: 0.6756 (OUTLIER) cc_final: 0.6185 (t-90) REVERT: U 471 TYR cc_start: 0.8232 (OUTLIER) cc_final: 0.7266 (t80) REVERT: V 36 GLN cc_start: 0.8417 (pp30) cc_final: 0.7692 (tm-30) REVERT: V 37 GLN cc_start: 0.8385 (mm-40) cc_final: 0.7796 (mp10) REVERT: V 106 MET cc_start: 0.8945 (mmm) cc_final: 0.8285 (mmm) REVERT: V 107 GLN cc_start: 0.9188 (tp40) cc_final: 0.8870 (mm-40) REVERT: V 142 PHE cc_start: 0.9174 (OUTLIER) cc_final: 0.8593 (m-80) REVERT: V 214 VAL cc_start: 0.8996 (OUTLIER) cc_final: 0.8563 (m) REVERT: V 216 GLU cc_start: 0.8422 (mm-30) cc_final: 0.8157 (mp0) REVERT: V 227 GLN cc_start: 0.8820 (tt0) cc_final: 0.8397 (tt0) REVERT: V 283 ILE cc_start: 0.9280 (mp) cc_final: 0.9001 (tp) REVERT: V 304 LEU cc_start: 0.6947 (mt) cc_final: 0.6434 (tt) REVERT: V 328 TYR cc_start: 0.7075 (m-80) cc_final: 0.5772 (t80) REVERT: V 393 ASN cc_start: 0.9173 (m-40) cc_final: 0.8949 (m-40) REVERT: W 48 ASP cc_start: 0.9011 (p0) cc_final: 0.8503 (p0) REVERT: W 50 GLU cc_start: 0.9343 (mm-30) cc_final: 0.8920 (mp0) REVERT: W 57 MET cc_start: 0.8367 (mmm) cc_final: 0.7841 (tpt) REVERT: W 67 LYS cc_start: 0.9128 (pmtt) cc_final: 0.8697 (mmmt) REVERT: W 256 ASP cc_start: 0.8801 (t70) cc_final: 0.8601 (t0) REVERT: W 449 ASP cc_start: 0.9089 (m-30) cc_final: 0.8884 (m-30) REVERT: X 21 ASP cc_start: 0.9149 (p0) cc_final: 0.8918 (p0) REVERT: X 45 ASP cc_start: 0.9279 (t0) cc_final: 0.8952 (t0) REVERT: X 62 SER cc_start: 0.9497 (m) cc_final: 0.9255 (p) REVERT: X 272 ASP cc_start: 0.8891 (m-30) cc_final: 0.8595 (t0) REVERT: X 277 MET cc_start: 0.8109 (OUTLIER) cc_final: 0.7346 (tmm) REVERT: X 336 GLU cc_start: 0.7389 (pm20) cc_final: 0.6689 (pm20) REVERT: X 385 MET cc_start: 0.8834 (tpp) cc_final: 0.8526 (tpt) REVERT: X 470 GLU cc_start: 0.9103 (mm-30) cc_final: 0.8768 (mp0) REVERT: Y 33 LYS cc_start: 0.8909 (tptp) cc_final: 0.7750 (mptt) REVERT: Y 37 GLN cc_start: 0.8088 (mm-40) cc_final: 0.7276 (mm-40) REVERT: Y 41 MET cc_start: 0.8236 (ppp) cc_final: 0.7901 (ppp) REVERT: Y 106 MET cc_start: 0.9255 (tpp) cc_final: 0.9000 (mmm) REVERT: Y 161 PHE cc_start: 0.8327 (m-80) cc_final: 0.8108 (m-80) REVERT: Y 227 GLN cc_start: 0.6383 (pm20) cc_final: 0.5948 (pm20) REVERT: Y 243 GLU cc_start: 0.8512 (mt-10) cc_final: 0.8216 (mt-10) REVERT: Z 15 GLN cc_start: 0.8980 (mp10) cc_final: 0.8717 (mp10) REVERT: Z 51 PHE cc_start: 0.9260 (t80) cc_final: 0.9055 (t80) REVERT: Z 74 MET cc_start: 0.7960 (mmt) cc_final: 0.7484 (mmm) REVERT: Z 157 MET cc_start: 0.8120 (ptp) cc_final: 0.7880 (ptm) REVERT: Z 458 GLU cc_start: 0.9002 (mp0) cc_final: 0.8638 (mp0) REVERT: Z 472 ASP cc_start: 0.8306 (m-30) cc_final: 0.7926 (m-30) REVERT: a 15 GLN cc_start: 0.8517 (mp10) cc_final: 0.8178 (mp10) REVERT: a 21 ASP cc_start: 0.9018 (t0) cc_final: 0.8759 (t0) REVERT: a 37 GLN cc_start: 0.7952 (tm-30) cc_final: 0.7517 (tm130) REVERT: a 51 PHE cc_start: 0.9306 (t80) cc_final: 0.9080 (t80) REVERT: a 458 GLU cc_start: 0.9092 (mm-30) cc_final: 0.8821 (mp0) REVERT: b 15 GLN cc_start: 0.8436 (mp10) cc_final: 0.8156 (mp10) REVERT: b 41 MET cc_start: 0.8319 (tpp) cc_final: 0.8049 (tpp) REVERT: b 45 ASP cc_start: 0.8994 (OUTLIER) cc_final: 0.8713 (p0) REVERT: b 74 MET cc_start: 0.7177 (mmt) cc_final: 0.6943 (mmm) REVERT: b 76 LEU cc_start: 0.8050 (OUTLIER) cc_final: 0.7761 (pp) REVERT: b 157 MET cc_start: 0.8093 (ppp) cc_final: 0.7865 (ptp) REVERT: b 208 LEU cc_start: 0.9344 (OUTLIER) cc_final: 0.9097 (mm) REVERT: b 243 GLU cc_start: 0.9103 (mm-30) cc_final: 0.8786 (mm-30) REVERT: b 270 TYR cc_start: 0.8596 (t80) cc_final: 0.8226 (t80) REVERT: b 472 ASP cc_start: 0.8428 (m-30) cc_final: 0.8204 (m-30) outliers start: 483 outliers final: 154 residues processed: 1724 average time/residue: 1.5698 time to fit residues: 3711.4730 Evaluate side-chains 1364 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 210 poor density : 1154 time to evaluate : 7.868 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 129 ILE Chi-restraints excluded: chain A residue 228 ASN Chi-restraints excluded: chain A residue 258 TYR Chi-restraints excluded: chain A residue 273 ASN Chi-restraints excluded: chain A residue 371 ASP Chi-restraints excluded: chain A residue 395 ILE Chi-restraints excluded: chain A residue 469 LEU Chi-restraints excluded: chain B residue 74 MET Chi-restraints excluded: chain B residue 118 LYS Chi-restraints excluded: chain B residue 157 MET Chi-restraints excluded: chain B residue 198 HIS Chi-restraints excluded: chain B residue 211 MET Chi-restraints excluded: chain B residue 224 THR Chi-restraints excluded: chain B residue 458 GLU Chi-restraints excluded: chain C residue 122 GLU Chi-restraints excluded: chain C residue 147 VAL Chi-restraints excluded: chain C residue 224 THR Chi-restraints excluded: chain C residue 322 ASN Chi-restraints excluded: chain C residue 346 ARG Chi-restraints excluded: chain D residue 214 VAL Chi-restraints excluded: chain D residue 228 ASN Chi-restraints excluded: chain D residue 277 MET Chi-restraints excluded: chain D residue 325 THR Chi-restraints excluded: chain D residue 351 SER Chi-restraints excluded: chain D residue 469 LEU Chi-restraints excluded: chain E residue 145 ASP Chi-restraints excluded: chain E residue 322 ASN Chi-restraints excluded: chain E residue 392 GLN Chi-restraints excluded: chain E residue 396 HIS Chi-restraints excluded: chain E residue 453 GLU Chi-restraints excluded: chain E residue 471 TYR Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 66 TRP Chi-restraints excluded: chain F residue 85 LEU Chi-restraints excluded: chain F residue 124 LEU Chi-restraints excluded: chain F residue 132 THR Chi-restraints excluded: chain F residue 224 THR Chi-restraints excluded: chain F residue 244 VAL Chi-restraints excluded: chain F residue 322 ASN Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 462 VAL Chi-restraints excluded: chain G residue 19 ASP Chi-restraints excluded: chain G residue 32 THR Chi-restraints excluded: chain G residue 84 VAL Chi-restraints excluded: chain G residue 160 ILE Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain G residue 251 VAL Chi-restraints excluded: chain G residue 265 MET Chi-restraints excluded: chain G residue 302 THR Chi-restraints excluded: chain G residue 371 ASP Chi-restraints excluded: chain G residue 443 PHE Chi-restraints excluded: chain G residue 444 THR Chi-restraints excluded: chain G residue 459 GLU Chi-restraints excluded: chain H residue 18 LYS Chi-restraints excluded: chain H residue 32 THR Chi-restraints excluded: chain H residue 286 ASP Chi-restraints excluded: chain H residue 313 HIS Chi-restraints excluded: chain H residue 351 SER Chi-restraints excluded: chain H residue 436 PHE Chi-restraints excluded: chain H residue 459 GLU Chi-restraints excluded: chain H residue 462 VAL Chi-restraints excluded: chain H residue 466 VAL Chi-restraints excluded: chain H residue 469 LEU Chi-restraints excluded: chain I residue 13 SER Chi-restraints excluded: chain I residue 94 LEU Chi-restraints excluded: chain I residue 95 ILE Chi-restraints excluded: chain I residue 118 LYS Chi-restraints excluded: chain I residue 126 SER Chi-restraints excluded: chain I residue 133 VAL Chi-restraints excluded: chain I residue 201 ARG Chi-restraints excluded: chain I residue 224 THR Chi-restraints excluded: chain I residue 262 VAL Chi-restraints excluded: chain I residue 472 ASP Chi-restraints excluded: chain J residue 13 SER Chi-restraints excluded: chain J residue 28 ARG Chi-restraints excluded: chain J residue 93 THR Chi-restraints excluded: chain J residue 114 ARG Chi-restraints excluded: chain J residue 224 THR Chi-restraints excluded: chain K residue 45 ASP Chi-restraints excluded: chain K residue 74 MET Chi-restraints excluded: chain K residue 105 THR Chi-restraints excluded: chain K residue 156 SER Chi-restraints excluded: chain K residue 160 ILE Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 327 SER Chi-restraints excluded: chain K residue 343 TYR Chi-restraints excluded: chain K residue 395 ILE Chi-restraints excluded: chain L residue 48 ASP Chi-restraints excluded: chain L residue 62 SER Chi-restraints excluded: chain L residue 208 LEU Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain L residue 228 ASN Chi-restraints excluded: chain L residue 275 SER Chi-restraints excluded: chain L residue 457 GLU Chi-restraints excluded: chain M residue 40 THR Chi-restraints excluded: chain M residue 94 LEU Chi-restraints excluded: chain M residue 151 SER Chi-restraints excluded: chain M residue 200 ILE Chi-restraints excluded: chain M residue 327 SER Chi-restraints excluded: chain M residue 437 LEU Chi-restraints excluded: chain N residue 22 VAL Chi-restraints excluded: chain N residue 32 THR Chi-restraints excluded: chain N residue 81 SER Chi-restraints excluded: chain N residue 94 LEU Chi-restraints excluded: chain N residue 104 SER Chi-restraints excluded: chain N residue 160 ILE Chi-restraints excluded: chain N residue 331 LEU Chi-restraints excluded: chain N residue 473 LEU Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 132 THR Chi-restraints excluded: chain O residue 142 PHE Chi-restraints excluded: chain O residue 200 ILE Chi-restraints excluded: chain O residue 237 LEU Chi-restraints excluded: chain O residue 258 TYR Chi-restraints excluded: chain O residue 279 VAL Chi-restraints excluded: chain O residue 351 SER Chi-restraints excluded: chain O residue 371 ASP Chi-restraints excluded: chain O residue 388 LEU Chi-restraints excluded: chain O residue 467 HIS Chi-restraints excluded: chain P residue 25 VAL Chi-restraints excluded: chain P residue 47 LEU Chi-restraints excluded: chain P residue 213 LEU Chi-restraints excluded: chain P residue 214 VAL Chi-restraints excluded: chain P residue 215 VAL Chi-restraints excluded: chain P residue 224 THR Chi-restraints excluded: chain P residue 237 LEU Chi-restraints excluded: chain Q residue 25 VAL Chi-restraints excluded: chain Q residue 62 SER Chi-restraints excluded: chain Q residue 200 ILE Chi-restraints excluded: chain Q residue 215 VAL Chi-restraints excluded: chain Q residue 322 ASN Chi-restraints excluded: chain Q residue 454 LEU Chi-restraints excluded: chain R residue 16 LEU Chi-restraints excluded: chain R residue 230 ILE Chi-restraints excluded: chain R residue 258 TYR Chi-restraints excluded: chain R residue 269 LEU Chi-restraints excluded: chain R residue 464 THR Chi-restraints excluded: chain S residue 20 HIS Chi-restraints excluded: chain S residue 48 ASP Chi-restraints excluded: chain S residue 94 LEU Chi-restraints excluded: chain S residue 206 ASN Chi-restraints excluded: chain S residue 227 GLN Chi-restraints excluded: chain S residue 235 ASN Chi-restraints excluded: chain S residue 331 LEU Chi-restraints excluded: chain T residue 45 ASP Chi-restraints excluded: chain T residue 47 LEU Chi-restraints excluded: chain T residue 76 LEU Chi-restraints excluded: chain T residue 317 LEU Chi-restraints excluded: chain U residue 25 VAL Chi-restraints excluded: chain U residue 140 GLU Chi-restraints excluded: chain U residue 144 PHE Chi-restraints excluded: chain U residue 210 GLU Chi-restraints excluded: chain U residue 214 VAL Chi-restraints excluded: chain U residue 237 LEU Chi-restraints excluded: chain U residue 247 LEU Chi-restraints excluded: chain U residue 252 HIS Chi-restraints excluded: chain U residue 261 THR Chi-restraints excluded: chain U residue 282 SER Chi-restraints excluded: chain U residue 302 THR Chi-restraints excluded: chain U residue 313 HIS Chi-restraints excluded: chain U residue 471 TYR Chi-restraints excluded: chain V residue 93 THR Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain V residue 142 PHE Chi-restraints excluded: chain V residue 147 VAL Chi-restraints excluded: chain V residue 156 SER Chi-restraints excluded: chain V residue 214 VAL Chi-restraints excluded: chain V residue 247 LEU Chi-restraints excluded: chain V residue 365 ILE Chi-restraints excluded: chain V residue 437 LEU Chi-restraints excluded: chain W residue 85 LEU Chi-restraints excluded: chain W residue 135 VAL Chi-restraints excluded: chain W residue 158 PHE Chi-restraints excluded: chain W residue 237 LEU Chi-restraints excluded: chain W residue 456 SER Chi-restraints excluded: chain X residue 77 MET Chi-restraints excluded: chain X residue 153 ILE Chi-restraints excluded: chain X residue 247 LEU Chi-restraints excluded: chain X residue 256 ASP Chi-restraints excluded: chain X residue 277 MET Chi-restraints excluded: chain X residue 279 VAL Chi-restraints excluded: chain X residue 325 THR Chi-restraints excluded: chain Y residue 32 THR Chi-restraints excluded: chain Y residue 135 VAL Chi-restraints excluded: chain Y residue 138 GLU Chi-restraints excluded: chain Y residue 237 LEU Chi-restraints excluded: chain Y residue 283 ILE Chi-restraints excluded: chain Y residue 325 THR Chi-restraints excluded: chain Y residue 351 SER Chi-restraints excluded: chain Z residue 247 LEU Chi-restraints excluded: chain Z residue 269 LEU Chi-restraints excluded: chain Z residue 391 ILE Chi-restraints excluded: chain a residue 22 VAL Chi-restraints excluded: chain a residue 40 THR Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 215 VAL Chi-restraints excluded: chain a residue 332 VAL Chi-restraints excluded: chain a residue 437 LEU Chi-restraints excluded: chain a residue 469 LEU Chi-restraints excluded: chain b residue 22 VAL Chi-restraints excluded: chain b residue 45 ASP Chi-restraints excluded: chain b residue 76 LEU Chi-restraints excluded: chain b residue 97 VAL Chi-restraints excluded: chain b residue 124 LEU Chi-restraints excluded: chain b residue 208 LEU Chi-restraints excluded: chain b residue 247 LEU Chi-restraints excluded: chain b residue 251 VAL Chi-restraints excluded: chain b residue 282 SER Chi-restraints excluded: chain b residue 317 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1149 random chunks: chunk 1071 optimal weight: 6.9990 chunk 125 optimal weight: 0.7980 chunk 633 optimal weight: 0.2980 chunk 811 optimal weight: 20.0000 chunk 629 optimal weight: 7.9990 chunk 935 optimal weight: 9.9990 chunk 620 optimal weight: 20.0000 chunk 1107 optimal weight: 10.0000 chunk 693 optimal weight: 8.9990 chunk 675 optimal weight: 7.9990 chunk 511 optimal weight: 3.9990 overall best weight: 4.0186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 36 GLN B 392 GLN F 14 HIS ** F 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 318 ASN G 219 HIS G 313 HIS G 375 ASN ** H 14 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 37 GLN J 220 HIS J 347 ASN K 220 HIS ** L 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 20 HIS N 37 GLN ** N 326 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 392 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 20 HIS S 220 HIS S 227 GLN ** T 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 198 HIS T 280 HIS ** U 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 273 ASN ** X 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 227 GLN ** X 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 245 GLN ** b 289 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 318 ASN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8459 moved from start: 1.9822 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.128 93145 Z= 0.332 Angle : 0.742 12.715 125827 Z= 0.377 Chirality : 0.048 0.404 13618 Planarity : 0.005 0.074 16428 Dihedral : 5.097 78.702 12469 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 12.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.79 % Favored : 97.21 % Rotamer: Outliers : 4.03 % Allowed : 29.11 % Favored : 66.86 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.35 (0.08), residues: 11486 helix: 1.30 (0.08), residues: 4361 sheet: -0.32 (0.11), residues: 2221 loop : -0.37 (0.09), residues: 4904 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP F 66 HIS 0.018 0.001 HIS S 20 PHE 0.051 0.002 PHE G 158 TYR 0.043 0.002 TYR O 343 ARG 0.017 0.001 ARG F 346 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1591 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 391 poor density : 1200 time to evaluate : 7.914 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: A 44 ARG cc_start: 0.8560 (OUTLIER) cc_final: 0.8077 (ptp90) REVERT: A 57 MET cc_start: 0.7903 (tmm) cc_final: 0.7566 (tmm) REVERT: A 77 MET cc_start: 0.9006 (mmm) cc_final: 0.8767 (tpp) REVERT: A 158 PHE cc_start: 0.8841 (OUTLIER) cc_final: 0.7741 (p90) REVERT: A 204 MET cc_start: 0.9240 (mtt) cc_final: 0.8970 (mtt) REVERT: A 211 MET cc_start: 0.9077 (mtt) cc_final: 0.8873 (mtt) REVERT: A 216 GLU cc_start: 0.8881 (mt-10) cc_final: 0.8483 (mt-10) REVERT: A 258 TYR cc_start: 0.8204 (OUTLIER) cc_final: 0.7094 (t80) REVERT: A 348 ARG cc_start: 0.7963 (mmt180) cc_final: 0.7753 (mpt180) REVERT: A 356 TYR cc_start: 0.6032 (OUTLIER) cc_final: 0.5616 (p90) REVERT: A 371 ASP cc_start: 0.9003 (t0) cc_final: 0.8590 (t0) REVERT: A 453 GLU cc_start: 0.9216 (tm-30) cc_final: 0.9008 (pp20) REVERT: A 459 GLU cc_start: 0.8707 (tp30) cc_final: 0.8391 (tm-30) REVERT: A 460 ILE cc_start: 0.9078 (mm) cc_final: 0.8712 (mp) REVERT: B 47 LEU cc_start: 0.9464 (OUTLIER) cc_final: 0.8921 (mm) REVERT: B 50 GLU cc_start: 0.9180 (tp30) cc_final: 0.8958 (tp30) REVERT: B 77 MET cc_start: 0.9099 (mmt) cc_final: 0.8806 (mmm) REVERT: B 107 GLN cc_start: 0.9164 (tp40) cc_final: 0.8944 (tp40) REVERT: B 146 GLU cc_start: 0.8284 (pm20) cc_final: 0.7899 (pm20) REVERT: B 211 MET cc_start: 0.9064 (OUTLIER) cc_final: 0.8683 (mmt) REVERT: B 336 GLU cc_start: 0.8052 (pm20) cc_final: 0.7782 (pm20) REVERT: B 394 LYS cc_start: 0.8844 (OUTLIER) cc_final: 0.8643 (tppp) REVERT: B 461 LYS cc_start: 0.9181 (tppp) cc_final: 0.8766 (tppp) REVERT: C 15 GLN cc_start: 0.8262 (pm20) cc_final: 0.8051 (pm20) REVERT: C 33 LYS cc_start: 0.9472 (ttmt) cc_final: 0.9264 (ttmt) REVERT: C 45 ASP cc_start: 0.9497 (t0) cc_final: 0.9116 (t0) REVERT: C 47 LEU cc_start: 0.9484 (OUTLIER) cc_final: 0.9151 (mm) REVERT: C 145 ASP cc_start: 0.8664 (m-30) cc_final: 0.8198 (m-30) REVERT: C 346 ARG cc_start: 0.8270 (OUTLIER) cc_final: 0.8049 (ptm160) REVERT: C 348 ARG cc_start: 0.8261 (mtt90) cc_final: 0.7646 (mtt180) REVERT: C 392 GLN cc_start: 0.8804 (pt0) cc_final: 0.8460 (pt0) REVERT: C 453 GLU cc_start: 0.8538 (mm-30) cc_final: 0.8194 (mm-30) REVERT: D 41 MET cc_start: 0.9048 (mtm) cc_final: 0.8787 (mtm) REVERT: D 53 GLU cc_start: 0.8332 (mm-30) cc_final: 0.8091 (mm-30) REVERT: D 73 ASP cc_start: 0.7976 (m-30) cc_final: 0.7280 (p0) REVERT: D 265 MET cc_start: 0.9624 (OUTLIER) cc_final: 0.9170 (ptm) REVERT: D 277 MET cc_start: 0.9271 (OUTLIER) cc_final: 0.8975 (mtm) REVERT: E 157 MET cc_start: 0.6828 (mtt) cc_final: 0.6418 (mmt) REVERT: E 346 ARG cc_start: 0.7765 (mmp-170) cc_final: 0.7277 (mmp-170) REVERT: E 348 ARG cc_start: 0.7926 (ptt180) cc_final: 0.7318 (ptp-170) REVERT: E 453 GLU cc_start: 0.8322 (OUTLIER) cc_final: 0.7901 (mm-30) REVERT: E 457 GLU cc_start: 0.8887 (mm-30) cc_final: 0.8645 (mm-30) REVERT: F 15 GLN cc_start: 0.8588 (mt0) cc_final: 0.7967 (tp-100) REVERT: F 209 GLU cc_start: 0.8649 (tp30) cc_final: 0.8277 (mm-30) REVERT: G 74 MET cc_start: 0.8698 (mmm) cc_final: 0.8212 (mmt) REVERT: G 213 LEU cc_start: 0.9419 (OUTLIER) cc_final: 0.8997 (pp) REVERT: G 229 GLU cc_start: 0.8524 (mt-10) cc_final: 0.8297 (tt0) REVERT: G 273 ASN cc_start: 0.9316 (OUTLIER) cc_final: 0.8891 (p0) REVERT: G 340 MET cc_start: 0.7316 (mmt) cc_final: 0.6896 (mtt) REVERT: G 364 ARG cc_start: 0.8467 (ttp-170) cc_final: 0.7903 (ttm170) REVERT: G 375 ASN cc_start: 0.8874 (OUTLIER) cc_final: 0.8642 (t0) REVERT: G 429 GLU cc_start: 0.8622 (mm-30) cc_final: 0.8349 (mp0) REVERT: G 453 GLU cc_start: 0.9142 (tm-30) cc_final: 0.8917 (pp20) REVERT: H 15 GLN cc_start: 0.9175 (tm-30) cc_final: 0.8726 (tp-100) REVERT: H 18 LYS cc_start: 0.9399 (OUTLIER) cc_final: 0.9171 (mttt) REVERT: H 50 GLU cc_start: 0.9071 (mm-30) cc_final: 0.8737 (tp30) REVERT: H 106 MET cc_start: 0.8628 (mmm) cc_final: 0.8309 (tpp) REVERT: H 210 GLU cc_start: 0.8942 (mm-30) cc_final: 0.8653 (mt-10) REVERT: H 429 GLU cc_start: 0.7378 (tm-30) cc_final: 0.7071 (tm-30) REVERT: H 459 GLU cc_start: 0.8206 (OUTLIER) cc_final: 0.7879 (tp30) REVERT: H 470 GLU cc_start: 0.8781 (mt-10) cc_final: 0.8362 (mt-10) REVERT: I 15 GLN cc_start: 0.8593 (tt0) cc_final: 0.8331 (tm-30) REVERT: I 48 ASP cc_start: 0.9018 (m-30) cc_final: 0.8354 (p0) REVERT: I 50 GLU cc_start: 0.8749 (mp0) cc_final: 0.8170 (mp0) REVERT: I 62 SER cc_start: 0.9657 (m) cc_final: 0.9311 (p) REVERT: I 102 GLU cc_start: 0.7515 (pm20) cc_final: 0.7271 (pm20) REVERT: I 118 LYS cc_start: 0.9188 (OUTLIER) cc_final: 0.8789 (mtmt) REVERT: I 277 MET cc_start: 0.8928 (ttt) cc_final: 0.8535 (ttm) REVERT: I 348 ARG cc_start: 0.8426 (mtm-85) cc_final: 0.8138 (mmt90) REVERT: J 26 ASP cc_start: 0.8939 (t70) cc_final: 0.8626 (t70) REVERT: J 37 GLN cc_start: 0.9238 (mm-40) cc_final: 0.8860 (mm-40) REVERT: J 114 ARG cc_start: 0.9423 (OUTLIER) cc_final: 0.7611 (tmt170) REVERT: J 348 ARG cc_start: 0.8720 (mtt-85) cc_final: 0.7827 (mpt90) REVERT: J 453 GLU cc_start: 0.8455 (mm-30) cc_final: 0.8048 (mp0) REVERT: J 457 GLU cc_start: 0.8522 (mm-30) cc_final: 0.8202 (mm-30) REVERT: K 15 GLN cc_start: 0.8383 (tm130) cc_final: 0.7845 (tm-30) REVERT: K 74 MET cc_start: 0.7756 (ttp) cc_final: 0.7339 (tpp) REVERT: K 290 THR cc_start: 0.9090 (p) cc_final: 0.8853 (p) REVERT: K 348 ARG cc_start: 0.8903 (mtm180) cc_final: 0.8389 (mtm-85) REVERT: K 371 ASP cc_start: 0.9198 (t0) cc_final: 0.8993 (t0) REVERT: K 385 MET cc_start: 0.9466 (mmm) cc_final: 0.9139 (mmp) REVERT: K 453 GLU cc_start: 0.8982 (pp20) cc_final: 0.8772 (pp20) REVERT: L 15 GLN cc_start: 0.8811 (mp10) cc_final: 0.8468 (mp10) REVERT: L 48 ASP cc_start: 0.8519 (OUTLIER) cc_final: 0.7734 (p0) REVERT: L 50 GLU cc_start: 0.8848 (mp0) cc_final: 0.8547 (mp0) REVERT: L 146 GLU cc_start: 0.8675 (tp30) cc_final: 0.8334 (tp30) REVERT: L 153 ILE cc_start: 0.8963 (mm) cc_final: 0.8638 (tp) REVERT: L 157 MET cc_start: 0.8544 (ttp) cc_final: 0.8158 (ttm) REVERT: L 243 GLU cc_start: 0.9376 (OUTLIER) cc_final: 0.9065 (mt-10) REVERT: L 348 ARG cc_start: 0.8267 (mtm-85) cc_final: 0.7996 (mtt90) REVERT: M 15 GLN cc_start: 0.9068 (tp-100) cc_final: 0.8695 (tp40) REVERT: M 26 ASP cc_start: 0.8435 (t0) cc_final: 0.8078 (t0) REVERT: M 35 LYS cc_start: 0.9090 (tmtm) cc_final: 0.8880 (tppp) REVERT: M 37 GLN cc_start: 0.8730 (tp40) cc_final: 0.8415 (mm-40) REVERT: M 40 THR cc_start: 0.9163 (OUTLIER) cc_final: 0.8940 (p) REVERT: M 107 GLN cc_start: 0.8913 (mm-40) cc_final: 0.8629 (mm110) REVERT: M 121 GLU cc_start: 0.8557 (pt0) cc_final: 0.7991 (pp20) REVERT: M 200 ILE cc_start: 0.8937 (OUTLIER) cc_final: 0.8564 (OUTLIER) REVERT: M 204 MET cc_start: 0.9541 (mtt) cc_final: 0.9116 (mtt) REVERT: M 209 GLU cc_start: 0.8462 (mm-30) cc_final: 0.8230 (mm-30) REVERT: M 277 MET cc_start: 0.9314 (ttp) cc_final: 0.8978 (ttm) REVERT: N 104 SER cc_start: 0.9092 (OUTLIER) cc_final: 0.8860 (p) REVERT: N 110 GLU cc_start: 0.8735 (tp30) cc_final: 0.8397 (tp30) REVERT: N 148 LYS cc_start: 0.8275 (mtpp) cc_final: 0.7995 (mtpp) REVERT: N 210 GLU cc_start: 0.8654 (tm-30) cc_final: 0.8279 (tm-30) REVERT: N 243 GLU cc_start: 0.9059 (mt-10) cc_final: 0.8789 (mt-10) REVERT: N 340 MET cc_start: 0.7109 (ptp) cc_final: 0.6730 (ptp) REVERT: N 348 ARG cc_start: 0.8204 (mtm180) cc_final: 0.7540 (mtm-85) REVERT: N 364 ARG cc_start: 0.8365 (mtm180) cc_final: 0.7815 (mtt-85) REVERT: O 16 LEU cc_start: 0.8594 (OUTLIER) cc_final: 0.8382 (tt) REVERT: O 74 MET cc_start: 0.6942 (ppp) cc_final: 0.6559 (ptt) REVERT: O 258 TYR cc_start: 0.8558 (OUTLIER) cc_final: 0.7457 (t80) REVERT: O 371 ASP cc_start: 0.8600 (OUTLIER) cc_final: 0.8232 (m-30) REVERT: O 453 GLU cc_start: 0.9297 (tm-30) cc_final: 0.9004 (pp20) REVERT: O 460 ILE cc_start: 0.9089 (mm) cc_final: 0.8869 (pp) REVERT: P 23 LYS cc_start: 0.8775 (pttm) cc_final: 0.8521 (pptt) REVERT: P 45 ASP cc_start: 0.8238 (p0) cc_final: 0.8004 (p0) REVERT: P 47 LEU cc_start: 0.8938 (OUTLIER) cc_final: 0.8543 (mm) REVERT: P 50 GLU cc_start: 0.9066 (tp30) cc_final: 0.8852 (mp0) REVERT: P 209 GLU cc_start: 0.9236 (mm-30) cc_final: 0.8973 (mp0) REVERT: P 211 MET cc_start: 0.8553 (mtp) cc_final: 0.8106 (mtt) REVERT: P 265 MET cc_start: 0.8762 (mtm) cc_final: 0.8556 (ttp) REVERT: P 269 LEU cc_start: 0.9012 (tt) cc_final: 0.8741 (tm) REVERT: P 340 MET cc_start: 0.7414 (tpp) cc_final: 0.6832 (mpt) REVERT: P 430 LEU cc_start: 0.9547 (tp) cc_final: 0.9314 (tm) REVERT: P 457 GLU cc_start: 0.8801 (mm-30) cc_final: 0.8267 (mm-30) REVERT: Q 211 MET cc_start: 0.8817 (mtt) cc_final: 0.8325 (mtt) REVERT: Q 453 GLU cc_start: 0.9077 (mm-30) cc_final: 0.8517 (mm-30) REVERT: Q 457 GLU cc_start: 0.9004 (mm-30) cc_final: 0.8348 (mp0) REVERT: Q 458 GLU cc_start: 0.9078 (mp0) cc_final: 0.8373 (mp0) REVERT: R 45 ASP cc_start: 0.8722 (p0) cc_final: 0.8514 (m-30) REVERT: R 122 GLU cc_start: 0.8952 (mm-30) cc_final: 0.8673 (tp30) REVERT: R 209 GLU cc_start: 0.9120 (mm-30) cc_final: 0.8913 (mm-30) REVERT: R 210 GLU cc_start: 0.9190 (mt-10) cc_final: 0.8607 (mt-10) REVERT: R 340 MET cc_start: 0.7365 (mpt) cc_final: 0.6843 (mpt) REVERT: R 351 SER cc_start: 0.9376 (OUTLIER) cc_final: 0.9078 (m) REVERT: R 457 GLU cc_start: 0.9169 (pp20) cc_final: 0.8916 (pp20) REVERT: R 460 ILE cc_start: 0.9373 (OUTLIER) cc_final: 0.9081 (tp) REVERT: S 41 MET cc_start: 0.8475 (mtp) cc_final: 0.8134 (mtm) REVERT: S 209 GLU cc_start: 0.8981 (mm-30) cc_final: 0.8518 (mm-30) REVERT: S 227 GLN cc_start: 0.8280 (OUTLIER) cc_final: 0.8075 (mm-40) REVERT: S 453 GLU cc_start: 0.9113 (pp20) cc_final: 0.8878 (pp20) REVERT: S 458 GLU cc_start: 0.9112 (mp0) cc_final: 0.8909 (mp0) REVERT: T 41 MET cc_start: 0.7464 (mmm) cc_final: 0.7041 (tmm) REVERT: T 106 MET cc_start: 0.8719 (mmm) cc_final: 0.8240 (mmm) REVERT: T 209 GLU cc_start: 0.8655 (mm-30) cc_final: 0.8309 (mm-30) REVERT: T 234 PHE cc_start: 0.6661 (m-10) cc_final: 0.6454 (m-10) REVERT: T 243 GLU cc_start: 0.9062 (mm-30) cc_final: 0.8766 (mt-10) REVERT: T 402 ASP cc_start: 0.7643 (m-30) cc_final: 0.7329 (m-30) REVERT: U 35 LYS cc_start: 0.8511 (tmmt) cc_final: 0.8160 (tmmm) REVERT: U 53 GLU cc_start: 0.8312 (mm-30) cc_final: 0.7804 (mm-30) REVERT: U 74 MET cc_start: 0.7336 (OUTLIER) cc_final: 0.6832 (mpp) REVERT: U 101 ILE cc_start: 0.8582 (tp) cc_final: 0.8089 (pp) REVERT: U 138 GLU cc_start: 0.8567 (tm-30) cc_final: 0.7746 (pp20) REVERT: U 213 LEU cc_start: 0.9344 (OUTLIER) cc_final: 0.9073 (pt) REVERT: U 216 GLU cc_start: 0.8174 (pt0) cc_final: 0.7652 (mp0) REVERT: U 227 GLN cc_start: 0.8882 (mt0) cc_final: 0.8387 (mt0) REVERT: U 233 LYS cc_start: 0.8829 (mmmm) cc_final: 0.8502 (mtpp) REVERT: U 261 THR cc_start: 0.9081 (OUTLIER) cc_final: 0.8710 (p) REVERT: U 320 PHE cc_start: 0.8966 (OUTLIER) cc_final: 0.8518 (m-80) REVERT: U 470 GLU cc_start: 0.7854 (mt-10) cc_final: 0.7494 (mt-10) REVERT: U 471 TYR cc_start: 0.8133 (OUTLIER) cc_final: 0.7313 (t80) REVERT: V 36 GLN cc_start: 0.8454 (pp30) cc_final: 0.7885 (tm-30) REVERT: V 37 GLN cc_start: 0.8308 (mm-40) cc_final: 0.7661 (mp10) REVERT: V 106 MET cc_start: 0.9160 (mmm) cc_final: 0.8653 (mmm) REVERT: V 107 GLN cc_start: 0.9072 (tp40) cc_final: 0.8778 (mm-40) REVERT: V 142 PHE cc_start: 0.9196 (OUTLIER) cc_final: 0.8771 (m-80) REVERT: V 209 GLU cc_start: 0.8981 (pp20) cc_final: 0.8742 (pp20) REVERT: V 214 VAL cc_start: 0.9081 (OUTLIER) cc_final: 0.8730 (m) REVERT: V 227 GLN cc_start: 0.8753 (tt0) cc_final: 0.8198 (tt0) REVERT: V 238 VAL cc_start: 0.8347 (OUTLIER) cc_final: 0.7801 (m) REVERT: V 283 ILE cc_start: 0.9253 (mp) cc_final: 0.9017 (tp) REVERT: V 328 TYR cc_start: 0.7823 (m-80) cc_final: 0.6184 (t80) REVERT: W 48 ASP cc_start: 0.9097 (p0) cc_final: 0.8533 (p0) REVERT: W 50 GLU cc_start: 0.9382 (mm-30) cc_final: 0.9009 (mp0) REVERT: W 67 LYS cc_start: 0.9175 (pmtt) cc_final: 0.8862 (mmpt) REVERT: W 100 ILE cc_start: 0.9077 (mp) cc_final: 0.8809 (mm) REVERT: W 158 PHE cc_start: 0.8105 (OUTLIER) cc_final: 0.7775 (p90) REVERT: W 336 GLU cc_start: 0.7477 (pm20) cc_final: 0.7164 (pm20) REVERT: X 21 ASP cc_start: 0.9165 (p0) cc_final: 0.8876 (p0) REVERT: X 45 ASP cc_start: 0.9306 (t0) cc_final: 0.8964 (t0) REVERT: X 62 SER cc_start: 0.9500 (m) cc_final: 0.9295 (p) REVERT: X 90 GLU cc_start: 0.9414 (pm20) cc_final: 0.9127 (pm20) REVERT: X 154 SER cc_start: 0.8604 (OUTLIER) cc_final: 0.8230 (t) REVERT: X 227 GLN cc_start: 0.8030 (OUTLIER) cc_final: 0.7827 (tp40) REVERT: X 272 ASP cc_start: 0.8983 (m-30) cc_final: 0.8701 (t0) REVERT: X 336 GLU cc_start: 0.7692 (pm20) cc_final: 0.7133 (pm20) REVERT: X 385 MET cc_start: 0.8893 (tpp) cc_final: 0.8597 (tpt) REVERT: X 460 ILE cc_start: 0.9261 (OUTLIER) cc_final: 0.8967 (pp) REVERT: X 470 GLU cc_start: 0.9103 (mm-30) cc_final: 0.8849 (mp0) REVERT: Y 33 LYS cc_start: 0.8967 (tptp) cc_final: 0.7978 (mptt) REVERT: Y 37 GLN cc_start: 0.8076 (mm-40) cc_final: 0.7683 (mp10) REVERT: Y 41 MET cc_start: 0.8469 (ppp) cc_final: 0.7986 (ppp) REVERT: Y 56 LYS cc_start: 0.7014 (OUTLIER) cc_final: 0.6679 (mtmm) REVERT: Y 107 GLN cc_start: 0.9179 (mm-40) cc_final: 0.8733 (mm110) REVERT: Y 138 GLU cc_start: 0.8720 (OUTLIER) cc_final: 0.8459 (mt-10) REVERT: Y 161 PHE cc_start: 0.8535 (m-80) cc_final: 0.8324 (m-80) REVERT: Y 209 GLU cc_start: 0.8865 (pm20) cc_final: 0.8553 (pm20) REVERT: Y 227 GLN cc_start: 0.6308 (pm20) cc_final: 0.6038 (pm20) REVERT: Y 243 GLU cc_start: 0.8772 (mt-10) cc_final: 0.8145 (mt-10) REVERT: Y 393 ASN cc_start: 0.9284 (m-40) cc_final: 0.9026 (p0) REVERT: Y 456 SER cc_start: 0.8868 (m) cc_final: 0.8650 (p) REVERT: Y 460 ILE cc_start: 0.9101 (mm) cc_final: 0.8867 (pp) REVERT: Z 15 GLN cc_start: 0.8996 (mp10) cc_final: 0.8709 (mp10) REVERT: Z 74 MET cc_start: 0.7971 (mmt) cc_final: 0.7445 (mmm) REVERT: Z 458 GLU cc_start: 0.8995 (mp0) cc_final: 0.8517 (mp0) REVERT: Z 472 ASP cc_start: 0.8360 (m-30) cc_final: 0.7944 (m-30) REVERT: a 15 GLN cc_start: 0.8627 (mp10) cc_final: 0.8273 (mp10) REVERT: a 21 ASP cc_start: 0.9095 (t0) cc_final: 0.8854 (t0) REVERT: a 37 GLN cc_start: 0.7956 (tm-30) cc_final: 0.7248 (tm-30) REVERT: a 157 MET cc_start: 0.8249 (ptm) cc_final: 0.7946 (ttm) REVERT: a 458 GLU cc_start: 0.9198 (mm-30) cc_final: 0.8896 (mp0) REVERT: b 15 GLN cc_start: 0.8461 (mp10) cc_final: 0.8171 (mp10) REVERT: b 37 GLN cc_start: 0.8059 (OUTLIER) cc_final: 0.7787 (tm-30) REVERT: b 41 MET cc_start: 0.8174 (tpp) cc_final: 0.7820 (tpp) REVERT: b 74 MET cc_start: 0.7416 (mmt) cc_final: 0.7184 (mmt) REVERT: b 76 LEU cc_start: 0.8363 (OUTLIER) cc_final: 0.8094 (pp) REVERT: b 157 MET cc_start: 0.8147 (ppp) cc_final: 0.7932 (ptp) REVERT: b 243 GLU cc_start: 0.9117 (mm-30) cc_final: 0.8798 (mm-30) REVERT: b 270 TYR cc_start: 0.8926 (t80) cc_final: 0.8695 (t80) REVERT: b 472 ASP cc_start: 0.8345 (m-30) cc_final: 0.8049 (m-30) outliers start: 391 outliers final: 147 residues processed: 1489 average time/residue: 1.6527 time to fit residues: 3335.7484 Evaluate side-chains 1231 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 193 poor density : 1038 time to evaluate : 8.094 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 44 ARG Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 129 ILE Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 158 PHE Chi-restraints excluded: chain A residue 228 ASN Chi-restraints excluded: chain A residue 232 VAL Chi-restraints excluded: chain A residue 258 TYR Chi-restraints excluded: chain A residue 279 VAL Chi-restraints excluded: chain A residue 300 SER Chi-restraints excluded: chain A residue 356 TYR Chi-restraints excluded: chain A residue 395 ILE Chi-restraints excluded: chain A residue 469 LEU Chi-restraints excluded: chain B residue 33 LYS Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 211 MET Chi-restraints excluded: chain B residue 224 THR Chi-restraints excluded: chain B residue 394 LYS Chi-restraints excluded: chain C residue 47 LEU Chi-restraints excluded: chain C residue 98 CYS Chi-restraints excluded: chain C residue 132 THR Chi-restraints excluded: chain C residue 224 THR Chi-restraints excluded: chain C residue 290 THR Chi-restraints excluded: chain C residue 322 ASN Chi-restraints excluded: chain C residue 346 ARG Chi-restraints excluded: chain C residue 462 VAL Chi-restraints excluded: chain D residue 214 VAL Chi-restraints excluded: chain D residue 228 ASN Chi-restraints excluded: chain D residue 265 MET Chi-restraints excluded: chain D residue 277 MET Chi-restraints excluded: chain D residue 325 THR Chi-restraints excluded: chain D residue 469 LEU Chi-restraints excluded: chain E residue 20 HIS Chi-restraints excluded: chain E residue 132 THR Chi-restraints excluded: chain E residue 147 VAL Chi-restraints excluded: chain E residue 294 GLU Chi-restraints excluded: chain E residue 310 ILE Chi-restraints excluded: chain E residue 392 GLN Chi-restraints excluded: chain E residue 453 GLU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 66 TRP Chi-restraints excluded: chain F residue 85 LEU Chi-restraints excluded: chain F residue 160 ILE Chi-restraints excluded: chain F residue 272 ASP Chi-restraints excluded: chain F residue 322 ASN Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 430 LEU Chi-restraints excluded: chain F residue 442 VAL Chi-restraints excluded: chain F residue 462 VAL Chi-restraints excluded: chain G residue 17 ILE Chi-restraints excluded: chain G residue 32 THR Chi-restraints excluded: chain G residue 84 VAL Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain G residue 273 ASN Chi-restraints excluded: chain G residue 365 ILE Chi-restraints excluded: chain G residue 375 ASN Chi-restraints excluded: chain G residue 444 THR Chi-restraints excluded: chain H residue 13 SER Chi-restraints excluded: chain H residue 18 LYS Chi-restraints excluded: chain H residue 313 HIS Chi-restraints excluded: chain H residue 351 SER Chi-restraints excluded: chain H residue 459 GLU Chi-restraints excluded: chain H residue 462 VAL Chi-restraints excluded: chain H residue 466 VAL Chi-restraints excluded: chain I residue 13 SER Chi-restraints excluded: chain I residue 75 ILE Chi-restraints excluded: chain I residue 91 GLU Chi-restraints excluded: chain I residue 95 ILE Chi-restraints excluded: chain I residue 118 LYS Chi-restraints excluded: chain I residue 126 SER Chi-restraints excluded: chain I residue 133 VAL Chi-restraints excluded: chain I residue 201 ARG Chi-restraints excluded: chain I residue 224 THR Chi-restraints excluded: chain I residue 262 VAL Chi-restraints excluded: chain I residue 307 ILE Chi-restraints excluded: chain I residue 466 VAL Chi-restraints excluded: chain I residue 472 ASP Chi-restraints excluded: chain J residue 13 SER Chi-restraints excluded: chain J residue 28 ARG Chi-restraints excluded: chain J residue 41 MET Chi-restraints excluded: chain J residue 47 LEU Chi-restraints excluded: chain J residue 93 THR Chi-restraints excluded: chain J residue 114 ARG Chi-restraints excluded: chain J residue 224 THR Chi-restraints excluded: chain J residue 307 ILE Chi-restraints excluded: chain K residue 45 ASP Chi-restraints excluded: chain K residue 81 SER Chi-restraints excluded: chain K residue 198 HIS Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 327 SER Chi-restraints excluded: chain K residue 395 ILE Chi-restraints excluded: chain L residue 48 ASP Chi-restraints excluded: chain L residue 62 SER Chi-restraints excluded: chain L residue 133 VAL Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain L residue 243 GLU Chi-restraints excluded: chain M residue 40 THR Chi-restraints excluded: chain M residue 94 LEU Chi-restraints excluded: chain M residue 200 ILE Chi-restraints excluded: chain M residue 281 MET Chi-restraints excluded: chain M residue 437 LEU Chi-restraints excluded: chain N residue 32 THR Chi-restraints excluded: chain N residue 41 MET Chi-restraints excluded: chain N residue 104 SER Chi-restraints excluded: chain N residue 160 ILE Chi-restraints excluded: chain N residue 476 SER Chi-restraints excluded: chain O residue 16 LEU Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 50 GLU Chi-restraints excluded: chain O residue 142 PHE Chi-restraints excluded: chain O residue 200 ILE Chi-restraints excluded: chain O residue 258 TYR Chi-restraints excluded: chain O residue 279 VAL Chi-restraints excluded: chain O residue 357 VAL Chi-restraints excluded: chain O residue 371 ASP Chi-restraints excluded: chain O residue 388 LEU Chi-restraints excluded: chain O residue 467 HIS Chi-restraints excluded: chain P residue 25 VAL Chi-restraints excluded: chain P residue 47 LEU Chi-restraints excluded: chain P residue 214 VAL Chi-restraints excluded: chain P residue 215 VAL Chi-restraints excluded: chain P residue 224 THR Chi-restraints excluded: chain P residue 473 LEU Chi-restraints excluded: chain Q residue 25 VAL Chi-restraints excluded: chain Q residue 284 SER Chi-restraints excluded: chain Q residue 391 ILE Chi-restraints excluded: chain R residue 98 CYS Chi-restraints excluded: chain R residue 157 MET Chi-restraints excluded: chain R residue 351 SER Chi-restraints excluded: chain R residue 460 ILE Chi-restraints excluded: chain S residue 94 LEU Chi-restraints excluded: chain S residue 227 GLN Chi-restraints excluded: chain S residue 247 LEU Chi-restraints excluded: chain S residue 331 LEU Chi-restraints excluded: chain T residue 45 ASP Chi-restraints excluded: chain T residue 47 LEU Chi-restraints excluded: chain T residue 247 LEU Chi-restraints excluded: chain U residue 22 VAL Chi-restraints excluded: chain U residue 74 MET Chi-restraints excluded: chain U residue 210 GLU Chi-restraints excluded: chain U residue 213 LEU Chi-restraints excluded: chain U residue 237 LEU Chi-restraints excluded: chain U residue 247 LEU Chi-restraints excluded: chain U residue 252 HIS Chi-restraints excluded: chain U residue 261 THR Chi-restraints excluded: chain U residue 302 THR Chi-restraints excluded: chain U residue 313 HIS Chi-restraints excluded: chain U residue 320 PHE Chi-restraints excluded: chain U residue 471 TYR Chi-restraints excluded: chain V residue 93 THR Chi-restraints excluded: chain V residue 142 PHE Chi-restraints excluded: chain V residue 214 VAL Chi-restraints excluded: chain V residue 237 LEU Chi-restraints excluded: chain V residue 238 VAL Chi-restraints excluded: chain V residue 247 LEU Chi-restraints excluded: chain V residue 340 MET Chi-restraints excluded: chain W residue 85 LEU Chi-restraints excluded: chain W residue 158 PHE Chi-restraints excluded: chain W residue 224 THR Chi-restraints excluded: chain X residue 154 SER Chi-restraints excluded: chain X residue 224 THR Chi-restraints excluded: chain X residue 227 GLN Chi-restraints excluded: chain X residue 247 LEU Chi-restraints excluded: chain X residue 269 LEU Chi-restraints excluded: chain X residue 325 THR Chi-restraints excluded: chain X residue 460 ILE Chi-restraints excluded: chain Y residue 56 LYS Chi-restraints excluded: chain Y residue 138 GLU Chi-restraints excluded: chain Y residue 237 LEU Chi-restraints excluded: chain Y residue 340 MET Chi-restraints excluded: chain Y residue 351 SER Chi-restraints excluded: chain Y residue 466 VAL Chi-restraints excluded: chain Z residue 222 VAL Chi-restraints excluded: chain Z residue 224 THR Chi-restraints excluded: chain a residue 22 VAL Chi-restraints excluded: chain a residue 40 THR Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 135 VAL Chi-restraints excluded: chain a residue 215 VAL Chi-restraints excluded: chain a residue 265 MET Chi-restraints excluded: chain a residue 332 VAL Chi-restraints excluded: chain b residue 16 LEU Chi-restraints excluded: chain b residue 22 VAL Chi-restraints excluded: chain b residue 37 GLN Chi-restraints excluded: chain b residue 76 LEU Chi-restraints excluded: chain b residue 97 VAL Chi-restraints excluded: chain b residue 135 VAL Chi-restraints excluded: chain b residue 147 VAL Chi-restraints excluded: chain b residue 153 ILE Chi-restraints excluded: chain b residue 251 VAL Chi-restraints excluded: chain b residue 317 LEU Chi-restraints excluded: chain b residue 437 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1149 random chunks: chunk 685 optimal weight: 2.9990 chunk 442 optimal weight: 0.9980 chunk 661 optimal weight: 2.9990 chunk 333 optimal weight: 1.9990 chunk 217 optimal weight: 5.9990 chunk 214 optimal weight: 8.9990 chunk 704 optimal weight: 2.9990 chunk 754 optimal weight: 5.9990 chunk 547 optimal weight: 8.9990 chunk 103 optimal weight: 4.9990 chunk 870 optimal weight: 7.9990 overall best weight: 2.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 392 GLN D 107 GLN D 392 GLN D 393 ASN ** F 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 252 HIS F 273 ASN F 318 ASN G 15 GLN H 14 HIS J 326 ASN K 220 HIS L 36 GLN L 228 ASN ** N 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 326 ASN O 36 GLN ** O 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 245 GLN O 326 ASN Q 38 HIS Q 273 ASN Q 467 HIS R 227 GLN S 15 GLN S 227 GLN ** T 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 198 HIS ** U 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 107 GLN ** V 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 36 GLN ** X 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 227 GLN ** X 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 20 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** b 245 GLN ** b 289 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 318 ASN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8462 moved from start: 2.0094 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.085 93145 Z= 0.245 Angle : 0.709 12.953 125827 Z= 0.355 Chirality : 0.046 0.325 13618 Planarity : 0.004 0.093 16428 Dihedral : 4.850 75.805 12469 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 11.76 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.94 % Favored : 97.05 % Rotamer: Outliers : 3.25 % Allowed : 30.17 % Favored : 66.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.49 (0.08), residues: 11486 helix: 1.46 (0.08), residues: 4368 sheet: -0.27 (0.11), residues: 2263 loop : -0.33 (0.09), residues: 4855 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP F 66 HIS 0.015 0.001 HIS K 220 PHE 0.045 0.002 PHE S 158 TYR 0.023 0.001 TYR N 475 ARG 0.020 0.001 ARG H 348 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1445 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 315 poor density : 1130 time to evaluate : 8.741 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: A 57 MET cc_start: 0.7725 (tmm) cc_final: 0.7520 (tmm) REVERT: A 74 MET cc_start: 0.7893 (mpp) cc_final: 0.7417 (mmt) REVERT: A 158 PHE cc_start: 0.8793 (OUTLIER) cc_final: 0.7705 (p90) REVERT: A 200 ILE cc_start: 0.8537 (OUTLIER) cc_final: 0.8336 (tp) REVERT: A 204 MET cc_start: 0.9284 (mtt) cc_final: 0.9071 (mtt) REVERT: A 211 MET cc_start: 0.9224 (mtt) cc_final: 0.9001 (mtt) REVERT: A 216 GLU cc_start: 0.9005 (mt-10) cc_final: 0.8803 (mt-10) REVERT: A 258 TYR cc_start: 0.8099 (OUTLIER) cc_final: 0.7013 (t80) REVERT: A 348 ARG cc_start: 0.8027 (mmt180) cc_final: 0.7500 (mpt180) REVERT: A 356 TYR cc_start: 0.6153 (OUTLIER) cc_final: 0.5571 (p90) REVERT: A 371 ASP cc_start: 0.8940 (OUTLIER) cc_final: 0.8622 (t0) REVERT: A 453 GLU cc_start: 0.9173 (tm-30) cc_final: 0.8972 (pp20) REVERT: A 459 GLU cc_start: 0.8656 (tp30) cc_final: 0.8379 (tm-30) REVERT: A 460 ILE cc_start: 0.9143 (mm) cc_final: 0.8770 (mp) REVERT: B 50 GLU cc_start: 0.9140 (tp30) cc_final: 0.8888 (tp30) REVERT: B 146 GLU cc_start: 0.8269 (pm20) cc_final: 0.7910 (pm20) REVERT: B 211 MET cc_start: 0.9034 (OUTLIER) cc_final: 0.8596 (mmt) REVERT: B 340 MET cc_start: 0.8804 (mtp) cc_final: 0.8571 (mtt) REVERT: B 453 GLU cc_start: 0.8427 (mm-30) cc_final: 0.7963 (mm-30) REVERT: B 461 LYS cc_start: 0.9183 (tppp) cc_final: 0.8677 (tppt) REVERT: B 463 ARG cc_start: 0.8588 (OUTLIER) cc_final: 0.8375 (ttp80) REVERT: C 15 GLN cc_start: 0.8226 (pm20) cc_final: 0.7998 (pm20) REVERT: C 33 LYS cc_start: 0.9500 (ttmt) cc_final: 0.9273 (ttmt) REVERT: C 47 LEU cc_start: 0.9552 (OUTLIER) cc_final: 0.9253 (mm) REVERT: C 122 GLU cc_start: 0.8582 (pp20) cc_final: 0.8378 (pp20) REVERT: C 145 ASP cc_start: 0.8653 (m-30) cc_final: 0.8137 (m-30) REVERT: C 340 MET cc_start: 0.7503 (mtm) cc_final: 0.7142 (mtp) REVERT: C 346 ARG cc_start: 0.8345 (OUTLIER) cc_final: 0.8080 (ptm160) REVERT: C 348 ARG cc_start: 0.8279 (mtt90) cc_final: 0.8004 (mtt90) REVERT: C 392 GLN cc_start: 0.8629 (pt0) cc_final: 0.8321 (pt0) REVERT: C 453 GLU cc_start: 0.8365 (mm-30) cc_final: 0.7959 (mm-30) REVERT: C 457 GLU cc_start: 0.8754 (OUTLIER) cc_final: 0.8509 (mp0) REVERT: D 73 ASP cc_start: 0.7971 (m-30) cc_final: 0.7268 (p0) REVERT: D 77 MET cc_start: 0.8909 (mmt) cc_final: 0.8608 (tpp) REVERT: D 216 GLU cc_start: 0.8949 (tt0) cc_final: 0.8606 (tt0) REVERT: D 277 MET cc_start: 0.9246 (OUTLIER) cc_final: 0.8908 (mtm) REVERT: D 346 ARG cc_start: 0.8588 (tpp80) cc_final: 0.8307 (tpt90) REVERT: E 157 MET cc_start: 0.6732 (mtt) cc_final: 0.6366 (mmt) REVERT: E 346 ARG cc_start: 0.7770 (mmp-170) cc_final: 0.7289 (mmp-170) REVERT: E 396 HIS cc_start: 0.8112 (OUTLIER) cc_final: 0.7818 (p-80) REVERT: E 453 GLU cc_start: 0.8277 (OUTLIER) cc_final: 0.7838 (mm-30) REVERT: E 457 GLU cc_start: 0.8854 (mm-30) cc_final: 0.8611 (mm-30) REVERT: F 15 GLN cc_start: 0.8659 (mt0) cc_final: 0.8295 (tm-30) REVERT: F 124 LEU cc_start: 0.9241 (OUTLIER) cc_final: 0.8913 (tm) REVERT: F 209 GLU cc_start: 0.8636 (tp30) cc_final: 0.8181 (mm-30) REVERT: F 348 ARG cc_start: 0.7292 (ttm110) cc_final: 0.7083 (mtm-85) REVERT: F 461 LYS cc_start: 0.9370 (OUTLIER) cc_final: 0.9058 (tptp) REVERT: G 15 GLN cc_start: 0.7959 (mt0) cc_final: 0.7554 (tm-30) REVERT: G 74 MET cc_start: 0.8563 (mmm) cc_final: 0.8016 (mmm) REVERT: G 146 GLU cc_start: 0.8644 (tp30) cc_final: 0.8417 (tp30) REVERT: G 340 MET cc_start: 0.7109 (mmt) cc_final: 0.6819 (mtt) REVERT: G 346 ARG cc_start: 0.7915 (mmp-170) cc_final: 0.7657 (tpt170) REVERT: G 364 ARG cc_start: 0.8508 (ttp-170) cc_final: 0.7971 (ttm170) REVERT: G 453 GLU cc_start: 0.9085 (tm-30) cc_final: 0.8877 (pp20) REVERT: H 15 GLN cc_start: 0.9157 (tm-30) cc_final: 0.8710 (tp-100) REVERT: H 18 LYS cc_start: 0.9448 (OUTLIER) cc_final: 0.9189 (mttp) REVERT: H 50 GLU cc_start: 0.9071 (mm-30) cc_final: 0.8769 (tp30) REVERT: H 106 MET cc_start: 0.8805 (mmm) cc_final: 0.8594 (tpp) REVERT: H 453 GLU cc_start: 0.8659 (pp20) cc_final: 0.8422 (pp20) REVERT: H 459 GLU cc_start: 0.8216 (OUTLIER) cc_final: 0.7958 (tp30) REVERT: I 15 GLN cc_start: 0.8526 (tt0) cc_final: 0.8303 (tm-30) REVERT: I 48 ASP cc_start: 0.8969 (m-30) cc_final: 0.8337 (p0) REVERT: I 50 GLU cc_start: 0.8791 (mp0) cc_final: 0.8258 (mp0) REVERT: I 62 SER cc_start: 0.9614 (m) cc_final: 0.9248 (p) REVERT: I 118 LYS cc_start: 0.9176 (OUTLIER) cc_final: 0.8846 (mtmt) REVERT: I 200 ILE cc_start: 0.8555 (pp) cc_final: 0.8237 (mp) REVERT: J 26 ASP cc_start: 0.8870 (t70) cc_final: 0.8584 (t70) REVERT: J 37 GLN cc_start: 0.9157 (mm-40) cc_final: 0.8881 (mm-40) REVERT: J 114 ARG cc_start: 0.9394 (OUTLIER) cc_final: 0.7618 (tmt170) REVERT: J 269 LEU cc_start: 0.9373 (OUTLIER) cc_final: 0.8971 (pp) REVERT: J 348 ARG cc_start: 0.8710 (mtt-85) cc_final: 0.7873 (mpt90) REVERT: J 457 GLU cc_start: 0.8480 (mm-30) cc_final: 0.8145 (mm-30) REVERT: K 15 GLN cc_start: 0.8422 (tm130) cc_final: 0.7890 (tm-30) REVERT: K 74 MET cc_start: 0.7876 (ttp) cc_final: 0.7527 (tpp) REVERT: K 290 THR cc_start: 0.8905 (p) cc_final: 0.8653 (p) REVERT: K 348 ARG cc_start: 0.8904 (mtm180) cc_final: 0.8403 (mtm-85) REVERT: K 453 GLU cc_start: 0.8966 (pp20) cc_final: 0.8751 (pp20) REVERT: L 15 GLN cc_start: 0.8604 (mp10) cc_final: 0.8321 (mp10) REVERT: L 47 LEU cc_start: 0.9451 (OUTLIER) cc_final: 0.9230 (mt) REVERT: L 48 ASP cc_start: 0.8520 (OUTLIER) cc_final: 0.7753 (p0) REVERT: L 50 GLU cc_start: 0.8827 (mp0) cc_final: 0.8570 (mp0) REVERT: L 80 ASP cc_start: 0.8744 (p0) cc_final: 0.7903 (t70) REVERT: L 146 GLU cc_start: 0.8719 (tp30) cc_final: 0.8342 (tp30) REVERT: L 153 ILE cc_start: 0.9017 (mm) cc_final: 0.8722 (tp) REVERT: L 198 HIS cc_start: 0.8649 (t70) cc_final: 0.8203 (m-70) REVERT: L 243 GLU cc_start: 0.9360 (OUTLIER) cc_final: 0.8849 (mm-30) REVERT: L 348 ARG cc_start: 0.8205 (mtm-85) cc_final: 0.7955 (mtt90) REVERT: M 15 GLN cc_start: 0.9064 (tp-100) cc_final: 0.8711 (tp40) REVERT: M 26 ASP cc_start: 0.8480 (t0) cc_final: 0.8175 (t0) REVERT: M 35 LYS cc_start: 0.9075 (tmtm) cc_final: 0.8862 (tppp) REVERT: M 37 GLN cc_start: 0.8652 (tp40) cc_final: 0.8407 (mm-40) REVERT: M 110 GLU cc_start: 0.8933 (mp0) cc_final: 0.8705 (pm20) REVERT: M 204 MET cc_start: 0.9564 (mtt) cc_final: 0.9163 (mtt) REVERT: M 209 GLU cc_start: 0.8508 (mm-30) cc_final: 0.8169 (mm-30) REVERT: M 277 MET cc_start: 0.9293 (ttp) cc_final: 0.8964 (ttm) REVERT: M 453 GLU cc_start: 0.8969 (tm-30) cc_final: 0.8541 (pp20) REVERT: N 110 GLU cc_start: 0.8727 (tp30) cc_final: 0.8421 (tp30) REVERT: N 148 LYS cc_start: 0.8318 (mtpp) cc_final: 0.8062 (mtpp) REVERT: N 206 ASN cc_start: 0.8932 (t0) cc_final: 0.7974 (m-40) REVERT: N 210 GLU cc_start: 0.8527 (tm-30) cc_final: 0.8270 (tm-30) REVERT: N 243 GLU cc_start: 0.9114 (mt-10) cc_final: 0.8836 (mt-10) REVERT: N 340 MET cc_start: 0.7364 (ptp) cc_final: 0.6984 (ptp) REVERT: N 348 ARG cc_start: 0.8273 (mtm180) cc_final: 0.7366 (mtt-85) REVERT: N 364 ARG cc_start: 0.8458 (mtm180) cc_final: 0.7873 (mtt-85) REVERT: N 453 GLU cc_start: 0.9219 (pp20) cc_final: 0.8669 (pp20) REVERT: O 36 GLN cc_start: 0.8916 (OUTLIER) cc_final: 0.8615 (tt0) REVERT: O 209 GLU cc_start: 0.9149 (mp0) cc_final: 0.8919 (mp0) REVERT: O 357 VAL cc_start: 0.7890 (OUTLIER) cc_final: 0.7607 (m) REVERT: O 371 ASP cc_start: 0.8590 (OUTLIER) cc_final: 0.8196 (m-30) REVERT: O 453 GLU cc_start: 0.9308 (tm-30) cc_final: 0.9015 (pp20) REVERT: O 460 ILE cc_start: 0.9141 (mm) cc_final: 0.8842 (pp) REVERT: P 47 LEU cc_start: 0.9026 (OUTLIER) cc_final: 0.8720 (mm) REVERT: P 211 MET cc_start: 0.8713 (mtp) cc_final: 0.8426 (mtp) REVERT: P 269 LEU cc_start: 0.8899 (tt) cc_final: 0.8579 (tm) REVERT: P 273 ASN cc_start: 0.9306 (m-40) cc_final: 0.9064 (m-40) REVERT: P 336 GLU cc_start: 0.7819 (pm20) cc_final: 0.6994 (pm20) REVERT: P 340 MET cc_start: 0.7519 (tpp) cc_final: 0.6992 (mpt) REVERT: P 391 ILE cc_start: 0.8352 (OUTLIER) cc_final: 0.8147 (mm) REVERT: P 430 LEU cc_start: 0.9554 (tp) cc_final: 0.9322 (tm) REVERT: P 457 GLU cc_start: 0.8702 (mm-30) cc_final: 0.8206 (mm-30) REVERT: Q 36 GLN cc_start: 0.9307 (mt0) cc_final: 0.8888 (tp40) REVERT: Q 453 GLU cc_start: 0.9076 (mm-30) cc_final: 0.8479 (mm-30) REVERT: Q 457 GLU cc_start: 0.9008 (mm-30) cc_final: 0.8411 (mp0) REVERT: Q 458 GLU cc_start: 0.9120 (mp0) cc_final: 0.8405 (mp0) REVERT: R 47 LEU cc_start: 0.9072 (OUTLIER) cc_final: 0.8872 (mm) REVERT: R 122 GLU cc_start: 0.8972 (mm-30) cc_final: 0.8679 (tp30) REVERT: R 209 GLU cc_start: 0.9111 (mm-30) cc_final: 0.8910 (mm-30) REVERT: R 210 GLU cc_start: 0.9213 (mt-10) cc_final: 0.8622 (mt-10) REVERT: R 340 MET cc_start: 0.7323 (mpt) cc_final: 0.6785 (mpt) REVERT: R 351 SER cc_start: 0.9394 (OUTLIER) cc_final: 0.9078 (m) REVERT: S 41 MET cc_start: 0.8529 (mtp) cc_final: 0.8174 (mtm) REVERT: S 48 ASP cc_start: 0.7754 (OUTLIER) cc_final: 0.7146 (t0) REVERT: S 157 MET cc_start: 0.7672 (OUTLIER) cc_final: 0.7315 (tpt) REVERT: S 209 GLU cc_start: 0.8949 (mm-30) cc_final: 0.8568 (mm-30) REVERT: S 210 GLU cc_start: 0.8720 (pp20) cc_final: 0.8339 (pp20) REVERT: S 243 GLU cc_start: 0.8966 (mt-10) cc_final: 0.8342 (mt-10) REVERT: S 429 GLU cc_start: 0.8439 (OUTLIER) cc_final: 0.8196 (mp0) REVERT: S 453 GLU cc_start: 0.9174 (pp20) cc_final: 0.8890 (pp20) REVERT: T 41 MET cc_start: 0.7530 (mmm) cc_final: 0.7005 (tmm) REVERT: T 209 GLU cc_start: 0.8664 (mm-30) cc_final: 0.8382 (mm-30) REVERT: T 234 PHE cc_start: 0.6813 (m-10) cc_final: 0.6579 (m-10) REVERT: T 243 GLU cc_start: 0.9021 (mm-30) cc_final: 0.8765 (mt-10) REVERT: U 35 LYS cc_start: 0.8739 (tmmt) cc_final: 0.8133 (tmmm) REVERT: U 53 GLU cc_start: 0.8330 (mm-30) cc_final: 0.7775 (mm-30) REVERT: U 74 MET cc_start: 0.7403 (OUTLIER) cc_final: 0.6796 (mpp) REVERT: U 101 ILE cc_start: 0.8668 (tp) cc_final: 0.8176 (pp) REVERT: U 107 GLN cc_start: 0.7932 (OUTLIER) cc_final: 0.7417 (pp30) REVERT: U 138 GLU cc_start: 0.8573 (tm-30) cc_final: 0.7486 (pp20) REVERT: U 142 PHE cc_start: 0.8584 (OUTLIER) cc_final: 0.7688 (t80) REVERT: U 144 PHE cc_start: 0.8117 (m-80) cc_final: 0.7837 (m-10) REVERT: U 213 LEU cc_start: 0.9356 (OUTLIER) cc_final: 0.9070 (pt) REVERT: U 216 GLU cc_start: 0.8134 (pt0) cc_final: 0.7899 (mp0) REVERT: U 227 GLN cc_start: 0.8815 (mt0) cc_final: 0.8207 (mt0) REVERT: U 233 LYS cc_start: 0.8843 (mmmm) cc_final: 0.8520 (mtpp) REVERT: U 320 PHE cc_start: 0.8962 (OUTLIER) cc_final: 0.8480 (m-80) REVERT: U 470 GLU cc_start: 0.7994 (mt-10) cc_final: 0.7570 (mt-10) REVERT: U 471 TYR cc_start: 0.8316 (OUTLIER) cc_final: 0.7362 (t80) REVERT: V 36 GLN cc_start: 0.8350 (pp30) cc_final: 0.7765 (tt0) REVERT: V 37 GLN cc_start: 0.8326 (mm-40) cc_final: 0.7464 (mp10) REVERT: V 106 MET cc_start: 0.9210 (mmm) cc_final: 0.8408 (mpp) REVERT: V 107 GLN cc_start: 0.9114 (tp40) cc_final: 0.8826 (mm-40) REVERT: V 142 PHE cc_start: 0.9194 (OUTLIER) cc_final: 0.8934 (m-80) REVERT: V 147 VAL cc_start: 0.8918 (m) cc_final: 0.8511 (p) REVERT: V 209 GLU cc_start: 0.8952 (pp20) cc_final: 0.8700 (pp20) REVERT: V 227 GLN cc_start: 0.8854 (tt0) cc_final: 0.8594 (tt0) REVERT: V 328 TYR cc_start: 0.7861 (m-80) cc_final: 0.6243 (t80) REVERT: W 48 ASP cc_start: 0.9103 (p0) cc_final: 0.8212 (p0) REVERT: W 50 GLU cc_start: 0.9371 (mm-30) cc_final: 0.9041 (mp0) REVERT: W 67 LYS cc_start: 0.9160 (pmtt) cc_final: 0.8818 (mmmt) REVERT: W 158 PHE cc_start: 0.8099 (OUTLIER) cc_final: 0.7744 (p90) REVERT: W 336 GLU cc_start: 0.7016 (pm20) cc_final: 0.6797 (pm20) REVERT: W 460 ILE cc_start: 0.9131 (OUTLIER) cc_final: 0.8592 (pp) REVERT: X 21 ASP cc_start: 0.9211 (p0) cc_final: 0.8910 (p0) REVERT: X 45 ASP cc_start: 0.9289 (t0) cc_final: 0.8924 (t0) REVERT: X 62 SER cc_start: 0.9505 (m) cc_final: 0.9302 (p) REVERT: X 153 ILE cc_start: 0.9353 (mp) cc_final: 0.9089 (pp) REVERT: X 272 ASP cc_start: 0.8960 (m-30) cc_final: 0.8665 (t0) REVERT: X 336 GLU cc_start: 0.7735 (pm20) cc_final: 0.7490 (pm20) REVERT: X 385 MET cc_start: 0.8896 (tpp) cc_final: 0.8626 (tpt) REVERT: X 460 ILE cc_start: 0.9257 (OUTLIER) cc_final: 0.8922 (pp) REVERT: X 470 GLU cc_start: 0.9050 (mm-30) cc_final: 0.8599 (mp0) REVERT: Y 33 LYS cc_start: 0.9006 (tptp) cc_final: 0.8240 (mptt) REVERT: Y 37 GLN cc_start: 0.8158 (mm-40) cc_final: 0.7784 (mp10) REVERT: Y 41 MET cc_start: 0.8457 (ppp) cc_final: 0.7822 (ppp) REVERT: Y 56 LYS cc_start: 0.7031 (OUTLIER) cc_final: 0.6558 (mtmm) REVERT: Y 107 GLN cc_start: 0.9238 (mm-40) cc_final: 0.8786 (mm110) REVERT: Y 227 GLN cc_start: 0.6198 (pm20) cc_final: 0.5861 (pm20) REVERT: Y 393 ASN cc_start: 0.9228 (m-40) cc_final: 0.9005 (p0) REVERT: Y 456 SER cc_start: 0.9020 (m) cc_final: 0.8797 (p) REVERT: Y 460 ILE cc_start: 0.9149 (mm) cc_final: 0.8883 (pp) REVERT: Y 462 VAL cc_start: 0.7624 (t) cc_final: 0.7224 (p) REVERT: Z 15 GLN cc_start: 0.8999 (mp10) cc_final: 0.8709 (mp10) REVERT: Z 26 ASP cc_start: 0.7213 (t0) cc_final: 0.6896 (t0) REVERT: Z 273 ASN cc_start: 0.9070 (t0) cc_final: 0.8673 (t0) REVERT: Z 458 GLU cc_start: 0.9015 (mp0) cc_final: 0.8365 (mp0) REVERT: Z 472 ASP cc_start: 0.8345 (m-30) cc_final: 0.7954 (m-30) REVERT: a 15 GLN cc_start: 0.8649 (mp10) cc_final: 0.8295 (mp10) REVERT: a 21 ASP cc_start: 0.9123 (t0) cc_final: 0.8898 (t0) REVERT: a 37 GLN cc_start: 0.7934 (tm-30) cc_final: 0.7340 (tm-30) REVERT: a 51 PHE cc_start: 0.9408 (t80) cc_final: 0.9136 (t80) REVERT: a 157 MET cc_start: 0.8361 (ptm) cc_final: 0.8013 (ttm) REVERT: a 458 GLU cc_start: 0.9234 (mm-30) cc_final: 0.8892 (mp0) REVERT: b 15 GLN cc_start: 0.8494 (mp10) cc_final: 0.8205 (mp10) REVERT: b 41 MET cc_start: 0.8313 (tpp) cc_final: 0.7946 (tpp) REVERT: b 74 MET cc_start: 0.7370 (mmt) cc_final: 0.6820 (mmt) REVERT: b 227 GLN cc_start: 0.9000 (mm110) cc_final: 0.8798 (mm-40) REVERT: b 243 GLU cc_start: 0.9122 (mm-30) cc_final: 0.8754 (mm-30) REVERT: b 270 TYR cc_start: 0.8972 (t80) cc_final: 0.8761 (t80) outliers start: 315 outliers final: 119 residues processed: 1360 average time/residue: 1.6349 time to fit residues: 3033.4155 Evaluate side-chains 1196 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 163 poor density : 1033 time to evaluate : 7.844 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 SER Chi-restraints excluded: chain A residue 32 THR Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 158 PHE Chi-restraints excluded: chain A residue 200 ILE Chi-restraints excluded: chain A residue 258 TYR Chi-restraints excluded: chain A residue 300 SER Chi-restraints excluded: chain A residue 356 TYR Chi-restraints excluded: chain A residue 371 ASP Chi-restraints excluded: chain A residue 395 ILE Chi-restraints excluded: chain A residue 469 LEU Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 198 HIS Chi-restraints excluded: chain B residue 211 MET Chi-restraints excluded: chain B residue 214 VAL Chi-restraints excluded: chain B residue 224 THR Chi-restraints excluded: chain B residue 262 VAL Chi-restraints excluded: chain B residue 463 ARG Chi-restraints excluded: chain C residue 47 LEU Chi-restraints excluded: chain C residue 224 THR Chi-restraints excluded: chain C residue 346 ARG Chi-restraints excluded: chain C residue 365 ILE Chi-restraints excluded: chain C residue 457 GLU Chi-restraints excluded: chain D residue 214 VAL Chi-restraints excluded: chain D residue 277 MET Chi-restraints excluded: chain D residue 469 LEU Chi-restraints excluded: chain E residue 20 HIS Chi-restraints excluded: chain E residue 132 THR Chi-restraints excluded: chain E residue 310 ILE Chi-restraints excluded: chain E residue 396 HIS Chi-restraints excluded: chain E residue 453 GLU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 48 ASP Chi-restraints excluded: chain F residue 66 TRP Chi-restraints excluded: chain F residue 85 LEU Chi-restraints excluded: chain F residue 124 LEU Chi-restraints excluded: chain F residue 272 ASP Chi-restraints excluded: chain F residue 322 ASN Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 461 LYS Chi-restraints excluded: chain F residue 462 VAL Chi-restraints excluded: chain G residue 32 THR Chi-restraints excluded: chain G residue 84 VAL Chi-restraints excluded: chain G residue 444 THR Chi-restraints excluded: chain H residue 13 SER Chi-restraints excluded: chain H residue 18 LYS Chi-restraints excluded: chain H residue 160 ILE Chi-restraints excluded: chain H residue 351 SER Chi-restraints excluded: chain H residue 352 ILE Chi-restraints excluded: chain H residue 459 GLU Chi-restraints excluded: chain H residue 466 VAL Chi-restraints excluded: chain I residue 13 SER Chi-restraints excluded: chain I residue 45 ASP Chi-restraints excluded: chain I residue 75 ILE Chi-restraints excluded: chain I residue 94 LEU Chi-restraints excluded: chain I residue 95 ILE Chi-restraints excluded: chain I residue 118 LYS Chi-restraints excluded: chain I residue 126 SER Chi-restraints excluded: chain I residue 133 VAL Chi-restraints excluded: chain I residue 201 ARG Chi-restraints excluded: chain I residue 224 THR Chi-restraints excluded: chain I residue 262 VAL Chi-restraints excluded: chain I residue 307 ILE Chi-restraints excluded: chain I residue 466 VAL Chi-restraints excluded: chain J residue 13 SER Chi-restraints excluded: chain J residue 41 MET Chi-restraints excluded: chain J residue 114 ARG Chi-restraints excluded: chain J residue 224 THR Chi-restraints excluded: chain J residue 269 LEU Chi-restraints excluded: chain J residue 460 ILE Chi-restraints excluded: chain K residue 45 ASP Chi-restraints excluded: chain K residue 158 PHE Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 327 SER Chi-restraints excluded: chain K residue 351 SER Chi-restraints excluded: chain K residue 395 ILE Chi-restraints excluded: chain L residue 47 LEU Chi-restraints excluded: chain L residue 48 ASP Chi-restraints excluded: chain L residue 62 SER Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain L residue 243 GLU Chi-restraints excluded: chain M residue 77 MET Chi-restraints excluded: chain M residue 200 ILE Chi-restraints excluded: chain N residue 32 THR Chi-restraints excluded: chain N residue 41 MET Chi-restraints excluded: chain N residue 160 ILE Chi-restraints excluded: chain N residue 476 SER Chi-restraints excluded: chain O residue 36 GLN Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 45 ASP Chi-restraints excluded: chain O residue 142 PHE Chi-restraints excluded: chain O residue 200 ILE Chi-restraints excluded: chain O residue 357 VAL Chi-restraints excluded: chain O residue 371 ASP Chi-restraints excluded: chain O residue 388 LEU Chi-restraints excluded: chain O residue 467 HIS Chi-restraints excluded: chain P residue 25 VAL Chi-restraints excluded: chain P residue 47 LEU Chi-restraints excluded: chain P residue 224 THR Chi-restraints excluded: chain P residue 391 ILE Chi-restraints excluded: chain P residue 473 LEU Chi-restraints excluded: chain Q residue 25 VAL Chi-restraints excluded: chain Q residue 284 SER Chi-restraints excluded: chain Q residue 391 ILE Chi-restraints excluded: chain R residue 47 LEU Chi-restraints excluded: chain R residue 157 MET Chi-restraints excluded: chain R residue 351 SER Chi-restraints excluded: chain S residue 48 ASP Chi-restraints excluded: chain S residue 94 LEU Chi-restraints excluded: chain S residue 157 MET Chi-restraints excluded: chain S residue 247 LEU Chi-restraints excluded: chain S residue 429 GLU Chi-restraints excluded: chain T residue 45 ASP Chi-restraints excluded: chain T residue 47 LEU Chi-restraints excluded: chain T residue 142 PHE Chi-restraints excluded: chain U residue 32 THR Chi-restraints excluded: chain U residue 74 MET Chi-restraints excluded: chain U residue 107 GLN Chi-restraints excluded: chain U residue 142 PHE Chi-restraints excluded: chain U residue 210 GLU Chi-restraints excluded: chain U residue 213 LEU Chi-restraints excluded: chain U residue 237 LEU Chi-restraints excluded: chain U residue 247 LEU Chi-restraints excluded: chain U residue 252 HIS Chi-restraints excluded: chain U residue 302 THR Chi-restraints excluded: chain U residue 313 HIS Chi-restraints excluded: chain U residue 320 PHE Chi-restraints excluded: chain U residue 430 LEU Chi-restraints excluded: chain U residue 471 TYR Chi-restraints excluded: chain V residue 22 VAL Chi-restraints excluded: chain V residue 142 PHE Chi-restraints excluded: chain V residue 237 LEU Chi-restraints excluded: chain V residue 247 LEU Chi-restraints excluded: chain V residue 437 LEU Chi-restraints excluded: chain W residue 85 LEU Chi-restraints excluded: chain W residue 158 PHE Chi-restraints excluded: chain W residue 224 THR Chi-restraints excluded: chain W residue 460 ILE Chi-restraints excluded: chain X residue 224 THR Chi-restraints excluded: chain X residue 279 VAL Chi-restraints excluded: chain X residue 460 ILE Chi-restraints excluded: chain Y residue 56 LYS Chi-restraints excluded: chain Y residue 210 GLU Chi-restraints excluded: chain Y residue 237 LEU Chi-restraints excluded: chain Y residue 283 ILE Chi-restraints excluded: chain Y residue 466 VAL Chi-restraints excluded: chain Y residue 469 LEU Chi-restraints excluded: chain Z residue 222 VAL Chi-restraints excluded: chain Z residue 224 THR Chi-restraints excluded: chain Z residue 247 LEU Chi-restraints excluded: chain Z residue 391 ILE Chi-restraints excluded: chain a residue 22 VAL Chi-restraints excluded: chain a residue 40 THR Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 135 VAL Chi-restraints excluded: chain a residue 215 VAL Chi-restraints excluded: chain a residue 265 MET Chi-restraints excluded: chain a residue 332 VAL Chi-restraints excluded: chain b residue 22 VAL Chi-restraints excluded: chain b residue 97 VAL Chi-restraints excluded: chain b residue 135 VAL Chi-restraints excluded: chain b residue 317 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1149 random chunks: chunk 1007 optimal weight: 3.9990 chunk 1060 optimal weight: 10.0000 chunk 967 optimal weight: 7.9990 chunk 1032 optimal weight: 10.0000 chunk 621 optimal weight: 5.9990 chunk 449 optimal weight: 2.9990 chunk 810 optimal weight: 0.9980 chunk 316 optimal weight: 2.9990 chunk 932 optimal weight: 30.0000 chunk 976 optimal weight: 0.9980 chunk 1028 optimal weight: 5.9990 overall best weight: 2.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 392 GLN ** D 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 326 ASN K 220 HIS L 36 GLN ** N 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 36 GLN ** O 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 326 ASN P 326 ASN P 467 HIS Q 220 HIS S 15 GLN ** S 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 198 HIS ** U 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 245 GLN W 36 GLN ** X 322 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 245 GLN ** b 289 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8481 moved from start: 2.0442 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 93145 Z= 0.245 Angle : 0.718 14.572 125827 Z= 0.356 Chirality : 0.046 0.284 13618 Planarity : 0.004 0.065 16428 Dihedral : 4.748 74.306 12469 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 11.72 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.96 % Favored : 97.04 % Rotamer: Outliers : 2.72 % Allowed : 30.79 % Favored : 66.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.57 (0.08), residues: 11486 helix: 1.56 (0.08), residues: 4335 sheet: -0.21 (0.11), residues: 2226 loop : -0.31 (0.09), residues: 4925 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP F 66 HIS 0.015 0.001 HIS K 220 PHE 0.041 0.002 PHE S 158 TYR 0.041 0.001 TYR O 343 ARG 0.014 0.001 ARG F 346 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1336 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 264 poor density : 1072 time to evaluate : 7.819 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: A 44 ARG cc_start: 0.8611 (OUTLIER) cc_final: 0.8307 (ptp90) REVERT: A 74 MET cc_start: 0.8073 (mpp) cc_final: 0.7748 (mmt) REVERT: A 158 PHE cc_start: 0.8822 (OUTLIER) cc_final: 0.7791 (p90) REVERT: A 204 MET cc_start: 0.9263 (mtt) cc_final: 0.9063 (mtt) REVERT: A 211 MET cc_start: 0.9207 (mtt) cc_final: 0.8965 (mtt) REVERT: A 258 TYR cc_start: 0.8138 (OUTLIER) cc_final: 0.7026 (t80) REVERT: A 348 ARG cc_start: 0.8090 (OUTLIER) cc_final: 0.7594 (mpt180) REVERT: A 356 TYR cc_start: 0.6267 (OUTLIER) cc_final: 0.5670 (p90) REVERT: A 371 ASP cc_start: 0.8903 (OUTLIER) cc_final: 0.8623 (t0) REVERT: A 453 GLU cc_start: 0.9136 (tm-30) cc_final: 0.8901 (pp20) REVERT: A 459 GLU cc_start: 0.8675 (tp30) cc_final: 0.8330 (tm-30) REVERT: A 460 ILE cc_start: 0.9188 (mm) cc_final: 0.8721 (mp) REVERT: A 471 TYR cc_start: 0.8632 (OUTLIER) cc_final: 0.8010 (t80) REVERT: B 146 GLU cc_start: 0.8277 (pm20) cc_final: 0.7914 (pm20) REVERT: B 157 MET cc_start: 0.7264 (OUTLIER) cc_final: 0.6551 (tpp) REVERT: B 211 MET cc_start: 0.9051 (OUTLIER) cc_final: 0.8717 (mmt) REVERT: B 340 MET cc_start: 0.8707 (mtp) cc_final: 0.8503 (mtt) REVERT: B 348 ARG cc_start: 0.8457 (ptt180) cc_final: 0.8179 (ptt-90) REVERT: B 453 GLU cc_start: 0.8300 (mm-30) cc_final: 0.8025 (mm-30) REVERT: B 461 LYS cc_start: 0.9189 (tppp) cc_final: 0.8699 (tppt) REVERT: C 15 GLN cc_start: 0.8231 (pm20) cc_final: 0.8024 (pm20) REVERT: C 33 LYS cc_start: 0.9489 (ttmt) cc_final: 0.9281 (ttmt) REVERT: C 47 LEU cc_start: 0.9543 (OUTLIER) cc_final: 0.9234 (mm) REVERT: C 145 ASP cc_start: 0.8677 (m-30) cc_final: 0.8180 (m-30) REVERT: C 346 ARG cc_start: 0.8469 (OUTLIER) cc_final: 0.8224 (ptm160) REVERT: C 348 ARG cc_start: 0.8492 (mtt90) cc_final: 0.7835 (mtt180) REVERT: C 392 GLN cc_start: 0.8691 (pt0) cc_final: 0.8397 (pt0) REVERT: C 453 GLU cc_start: 0.8344 (mm-30) cc_final: 0.7950 (mm-30) REVERT: C 457 GLU cc_start: 0.8735 (OUTLIER) cc_final: 0.8494 (mp0) REVERT: D 73 ASP cc_start: 0.8094 (m-30) cc_final: 0.7579 (p0) REVERT: D 216 GLU cc_start: 0.8931 (tt0) cc_final: 0.8613 (tt0) REVERT: D 277 MET cc_start: 0.9269 (OUTLIER) cc_final: 0.8974 (mtm) REVERT: D 346 ARG cc_start: 0.8615 (tpp80) cc_final: 0.7818 (mmm-85) REVERT: E 15 GLN cc_start: 0.7979 (mp10) cc_final: 0.7718 (pm20) REVERT: E 157 MET cc_start: 0.6685 (mtt) cc_final: 0.6405 (mmt) REVERT: E 211 MET cc_start: 0.9098 (tpp) cc_final: 0.8743 (ttp) REVERT: E 453 GLU cc_start: 0.8324 (OUTLIER) cc_final: 0.7890 (mm-30) REVERT: E 457 GLU cc_start: 0.8852 (mm-30) cc_final: 0.8597 (mm-30) REVERT: F 15 GLN cc_start: 0.8789 (mt0) cc_final: 0.8376 (tm-30) REVERT: F 157 MET cc_start: 0.6953 (mmt) cc_final: 0.6703 (mmt) REVERT: F 209 GLU cc_start: 0.8633 (tp30) cc_final: 0.8185 (mm-30) REVERT: F 346 ARG cc_start: 0.8238 (ptm160) cc_final: 0.7916 (ptm160) REVERT: F 461 LYS cc_start: 0.9365 (OUTLIER) cc_final: 0.9040 (tptp) REVERT: G 74 MET cc_start: 0.8538 (mmm) cc_final: 0.8181 (mmm) REVERT: G 146 GLU cc_start: 0.8556 (tp30) cc_final: 0.8291 (tp30) REVERT: G 346 ARG cc_start: 0.7968 (mmp-170) cc_final: 0.7683 (tpt170) REVERT: G 364 ARG cc_start: 0.8457 (ttp-170) cc_final: 0.7874 (ttm170) REVERT: G 459 GLU cc_start: 0.8695 (OUTLIER) cc_final: 0.8300 (tp30) REVERT: H 15 GLN cc_start: 0.9155 (tm-30) cc_final: 0.8921 (tm-30) REVERT: H 18 LYS cc_start: 0.9429 (OUTLIER) cc_final: 0.9226 (mttp) REVERT: H 50 GLU cc_start: 0.9114 (mm-30) cc_final: 0.8810 (tp30) REVERT: H 74 MET cc_start: 0.7667 (ptp) cc_final: 0.7011 (mtm) REVERT: H 146 GLU cc_start: 0.7863 (mp0) cc_final: 0.7547 (mp0) REVERT: H 157 MET cc_start: 0.7548 (OUTLIER) cc_final: 0.7291 (tmt) REVERT: H 453 GLU cc_start: 0.8669 (pp20) cc_final: 0.8456 (pp20) REVERT: I 48 ASP cc_start: 0.9006 (m-30) cc_final: 0.8359 (p0) REVERT: I 50 GLU cc_start: 0.8918 (mp0) cc_final: 0.8348 (mp0) REVERT: I 62 SER cc_start: 0.9551 (m) cc_final: 0.9174 (p) REVERT: I 118 LYS cc_start: 0.9172 (OUTLIER) cc_final: 0.8851 (mtmt) REVERT: I 200 ILE cc_start: 0.8529 (pp) cc_final: 0.8325 (mp) REVERT: J 26 ASP cc_start: 0.8929 (t70) cc_final: 0.8615 (t70) REVERT: J 114 ARG cc_start: 0.9397 (OUTLIER) cc_final: 0.7582 (tmt170) REVERT: J 119 ARG cc_start: 0.9199 (OUTLIER) cc_final: 0.8286 (ttp80) REVERT: J 269 LEU cc_start: 0.9384 (OUTLIER) cc_final: 0.8980 (pp) REVERT: J 324 SER cc_start: 0.9503 (m) cc_final: 0.9226 (p) REVERT: J 348 ARG cc_start: 0.8681 (mtt-85) cc_final: 0.7866 (mpt90) REVERT: J 457 GLU cc_start: 0.8474 (mm-30) cc_final: 0.8141 (mm-30) REVERT: K 15 GLN cc_start: 0.8411 (tm130) cc_final: 0.7894 (tm-30) REVERT: K 74 MET cc_start: 0.8095 (ttp) cc_final: 0.7780 (tpp) REVERT: K 211 MET cc_start: 0.9231 (mmm) cc_final: 0.8941 (mtm) REVERT: K 290 THR cc_start: 0.8786 (p) cc_final: 0.8553 (p) REVERT: K 348 ARG cc_start: 0.8926 (mtm180) cc_final: 0.8337 (mtm-85) REVERT: K 371 ASP cc_start: 0.9011 (t0) cc_final: 0.8420 (t0) REVERT: K 453 GLU cc_start: 0.8968 (pp20) cc_final: 0.8756 (pp20) REVERT: L 15 GLN cc_start: 0.8696 (mp10) cc_final: 0.8390 (mp10) REVERT: L 47 LEU cc_start: 0.9460 (OUTLIER) cc_final: 0.9240 (mt) REVERT: L 48 ASP cc_start: 0.8550 (OUTLIER) cc_final: 0.7780 (p0) REVERT: L 80 ASP cc_start: 0.8759 (p0) cc_final: 0.7954 (t70) REVERT: L 146 GLU cc_start: 0.8631 (tp30) cc_final: 0.8253 (tp30) REVERT: L 153 ILE cc_start: 0.9065 (mm) cc_final: 0.8838 (tp) REVERT: L 198 HIS cc_start: 0.8861 (OUTLIER) cc_final: 0.8487 (m-70) REVERT: L 243 GLU cc_start: 0.9310 (OUTLIER) cc_final: 0.9034 (mt-10) REVERT: L 348 ARG cc_start: 0.8128 (mtm-85) cc_final: 0.7874 (mtt90) REVERT: L 453 GLU cc_start: 0.8475 (mm-30) cc_final: 0.8275 (mp0) REVERT: M 15 GLN cc_start: 0.9060 (tp-100) cc_final: 0.8740 (tp40) REVERT: M 26 ASP cc_start: 0.8536 (t0) cc_final: 0.8179 (t0) REVERT: M 110 GLU cc_start: 0.8895 (mp0) cc_final: 0.8537 (pm20) REVERT: M 200 ILE cc_start: 0.8878 (mm) cc_final: 0.8466 (OUTLIER) REVERT: M 204 MET cc_start: 0.9564 (mtt) cc_final: 0.9146 (mtt) REVERT: M 209 GLU cc_start: 0.8676 (mm-30) cc_final: 0.8304 (mm-30) REVERT: M 210 GLU cc_start: 0.8728 (tm-30) cc_final: 0.8466 (tm-30) REVERT: M 277 MET cc_start: 0.9281 (ttp) cc_final: 0.8971 (ttm) REVERT: M 453 GLU cc_start: 0.8970 (tm-30) cc_final: 0.8506 (pp20) REVERT: N 243 GLU cc_start: 0.9131 (mt-10) cc_final: 0.8838 (mt-10) REVERT: N 340 MET cc_start: 0.7327 (ptp) cc_final: 0.7026 (ptp) REVERT: N 348 ARG cc_start: 0.8275 (mtm180) cc_final: 0.7919 (mtm180) REVERT: N 364 ARG cc_start: 0.8478 (mtm180) cc_final: 0.7922 (mtt-85) REVERT: N 453 GLU cc_start: 0.9180 (pp20) cc_final: 0.8650 (pp20) REVERT: N 476 SER cc_start: 0.9324 (OUTLIER) cc_final: 0.9045 (p) REVERT: O 82 THR cc_start: 0.8928 (OUTLIER) cc_final: 0.8689 (p) REVERT: O 209 GLU cc_start: 0.9105 (mp0) cc_final: 0.8833 (mp0) REVERT: O 351 SER cc_start: 0.9297 (OUTLIER) cc_final: 0.9005 (m) REVERT: O 357 VAL cc_start: 0.8386 (OUTLIER) cc_final: 0.8096 (m) REVERT: O 371 ASP cc_start: 0.8588 (OUTLIER) cc_final: 0.8166 (m-30) REVERT: O 453 GLU cc_start: 0.9311 (tm-30) cc_final: 0.9087 (pp20) REVERT: O 460 ILE cc_start: 0.9234 (mm) cc_final: 0.8947 (pp) REVERT: P 23 LYS cc_start: 0.9021 (pttm) cc_final: 0.8722 (pptt) REVERT: P 47 LEU cc_start: 0.9072 (OUTLIER) cc_final: 0.8785 (mm) REVERT: P 82 THR cc_start: 0.9131 (OUTLIER) cc_final: 0.8926 (p) REVERT: P 211 MET cc_start: 0.8809 (mtp) cc_final: 0.8605 (mtp) REVERT: P 269 LEU cc_start: 0.8935 (tt) cc_final: 0.8578 (tm) REVERT: P 273 ASN cc_start: 0.9322 (m-40) cc_final: 0.8921 (m-40) REVERT: P 336 GLU cc_start: 0.7702 (pm20) cc_final: 0.6474 (pm20) REVERT: P 340 MET cc_start: 0.7380 (tpp) cc_final: 0.6839 (mpt) REVERT: P 430 LEU cc_start: 0.9509 (tp) cc_final: 0.9269 (tm) REVERT: Q 36 GLN cc_start: 0.9331 (mt0) cc_final: 0.8967 (tp40) REVERT: Q 91 GLU cc_start: 0.8667 (pm20) cc_final: 0.8447 (pm20) REVERT: Q 340 MET cc_start: 0.6273 (ttm) cc_final: 0.6036 (mtt) REVERT: Q 453 GLU cc_start: 0.9081 (mm-30) cc_final: 0.8472 (mm-30) REVERT: Q 457 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8412 (mp0) REVERT: Q 458 GLU cc_start: 0.9118 (mp0) cc_final: 0.8310 (mp0) REVERT: R 41 MET cc_start: 0.8607 (ptp) cc_final: 0.8254 (pmm) REVERT: R 122 GLU cc_start: 0.8995 (mm-30) cc_final: 0.8744 (tp30) REVERT: R 210 GLU cc_start: 0.9233 (mt-10) cc_final: 0.8704 (mt-10) REVERT: R 253 ASN cc_start: 0.9110 (OUTLIER) cc_final: 0.8900 (m110) REVERT: R 340 MET cc_start: 0.7318 (mpt) cc_final: 0.6754 (mpt) REVERT: R 351 SER cc_start: 0.9384 (OUTLIER) cc_final: 0.9067 (m) REVERT: R 457 GLU cc_start: 0.9206 (pp20) cc_final: 0.8922 (pp20) REVERT: S 41 MET cc_start: 0.8540 (mtp) cc_final: 0.8186 (mtm) REVERT: S 48 ASP cc_start: 0.7846 (OUTLIER) cc_final: 0.7324 (t0) REVERT: S 157 MET cc_start: 0.8168 (OUTLIER) cc_final: 0.7834 (tpt) REVERT: S 209 GLU cc_start: 0.8917 (mm-30) cc_final: 0.8564 (mm-30) REVERT: S 243 GLU cc_start: 0.8951 (mt-10) cc_final: 0.8326 (mt-10) REVERT: S 458 GLU cc_start: 0.9029 (mp0) cc_final: 0.8721 (mp0) REVERT: T 41 MET cc_start: 0.7536 (OUTLIER) cc_final: 0.7053 (tmm) REVERT: T 157 MET cc_start: 0.8100 (ttm) cc_final: 0.7590 (tpp) REVERT: T 209 GLU cc_start: 0.8738 (mm-30) cc_final: 0.8526 (mm-30) REVERT: T 234 PHE cc_start: 0.6887 (m-10) cc_final: 0.6681 (m-10) REVERT: T 243 GLU cc_start: 0.8998 (mm-30) cc_final: 0.8790 (mt-10) REVERT: T 458 GLU cc_start: 0.8979 (mm-30) cc_final: 0.8609 (tt0) REVERT: U 35 LYS cc_start: 0.8714 (tmmt) cc_final: 0.8127 (tmmm) REVERT: U 53 GLU cc_start: 0.8546 (mm-30) cc_final: 0.8059 (mm-30) REVERT: U 106 MET cc_start: 0.8834 (tpp) cc_final: 0.8356 (mmm) REVERT: U 138 GLU cc_start: 0.8568 (tm-30) cc_final: 0.7477 (pp20) REVERT: U 213 LEU cc_start: 0.9321 (OUTLIER) cc_final: 0.8981 (pt) REVERT: U 227 GLN cc_start: 0.8844 (mt0) cc_final: 0.8254 (mt0) REVERT: U 233 LYS cc_start: 0.8700 (mmmm) cc_final: 0.8343 (mtpp) REVERT: U 261 THR cc_start: 0.9017 (OUTLIER) cc_final: 0.8697 (p) REVERT: U 320 PHE cc_start: 0.9013 (OUTLIER) cc_final: 0.8543 (m-80) REVERT: U 459 GLU cc_start: 0.7868 (tt0) cc_final: 0.7369 (tp30) REVERT: U 467 HIS cc_start: 0.6700 (OUTLIER) cc_final: 0.6121 (m-70) REVERT: U 470 GLU cc_start: 0.8099 (mt-10) cc_final: 0.7678 (mt-10) REVERT: U 471 TYR cc_start: 0.8471 (OUTLIER) cc_final: 0.7480 (t80) REVERT: V 36 GLN cc_start: 0.8275 (pp30) cc_final: 0.7810 (tt0) REVERT: V 37 GLN cc_start: 0.8311 (mm-40) cc_final: 0.7486 (mp10) REVERT: V 106 MET cc_start: 0.9286 (mmm) cc_final: 0.8384 (mpp) REVERT: V 107 GLN cc_start: 0.9125 (tp40) cc_final: 0.8744 (mm-40) REVERT: V 142 PHE cc_start: 0.9101 (OUTLIER) cc_final: 0.8702 (m-80) REVERT: V 209 GLU cc_start: 0.8923 (pp20) cc_final: 0.8650 (pp20) REVERT: V 227 GLN cc_start: 0.8827 (tt0) cc_final: 0.8259 (tt0) REVERT: V 328 TYR cc_start: 0.8033 (m-80) cc_final: 0.6508 (t80) REVERT: V 459 GLU cc_start: 0.7891 (tt0) cc_final: 0.7602 (tp30) REVERT: W 48 ASP cc_start: 0.9082 (p0) cc_final: 0.8664 (p0) REVERT: W 50 GLU cc_start: 0.9331 (mm-30) cc_final: 0.9055 (mp0) REVERT: W 67 LYS cc_start: 0.9128 (pmtt) cc_final: 0.8735 (mmmt) REVERT: W 253 ASN cc_start: 0.8929 (OUTLIER) cc_final: 0.8449 (m110) REVERT: X 21 ASP cc_start: 0.9231 (p0) cc_final: 0.8925 (p0) REVERT: X 45 ASP cc_start: 0.9299 (t0) cc_final: 0.8909 (t0) REVERT: X 47 LEU cc_start: 0.9473 (mt) cc_final: 0.9129 (mm) REVERT: X 62 SER cc_start: 0.9507 (m) cc_final: 0.9288 (p) REVERT: X 227 GLN cc_start: 0.8823 (tp40) cc_final: 0.8533 (tp40) REVERT: X 269 LEU cc_start: 0.9600 (OUTLIER) cc_final: 0.9343 (pt) REVERT: X 272 ASP cc_start: 0.8960 (m-30) cc_final: 0.8697 (t0) REVERT: X 336 GLU cc_start: 0.7696 (pm20) cc_final: 0.7395 (pm20) REVERT: X 385 MET cc_start: 0.8892 (tpp) cc_final: 0.8618 (tpt) REVERT: X 460 ILE cc_start: 0.9272 (OUTLIER) cc_final: 0.8944 (pp) REVERT: X 470 GLU cc_start: 0.9050 (mm-30) cc_final: 0.8847 (mp0) REVERT: Y 33 LYS cc_start: 0.8882 (tptp) cc_final: 0.8207 (mptt) REVERT: Y 37 GLN cc_start: 0.8168 (mm-40) cc_final: 0.7720 (mp10) REVERT: Y 41 MET cc_start: 0.8481 (ppp) cc_final: 0.7917 (ppp) REVERT: Y 56 LYS cc_start: 0.7475 (OUTLIER) cc_final: 0.7200 (mtmm) REVERT: Y 161 PHE cc_start: 0.8530 (m-80) cc_final: 0.8055 (m-80) REVERT: Y 243 GLU cc_start: 0.8986 (OUTLIER) cc_final: 0.8628 (mt-10) REVERT: Y 445 ASP cc_start: 0.8404 (m-30) cc_final: 0.8182 (m-30) REVERT: Y 460 ILE cc_start: 0.9233 (mm) cc_final: 0.8955 (pp) REVERT: Z 15 GLN cc_start: 0.8999 (mp10) cc_final: 0.8767 (mp10) REVERT: Z 26 ASP cc_start: 0.7195 (t0) cc_final: 0.6901 (t0) REVERT: Z 458 GLU cc_start: 0.8853 (mp0) cc_final: 0.8455 (mp0) REVERT: Z 472 ASP cc_start: 0.8342 (m-30) cc_final: 0.7918 (m-30) REVERT: a 15 GLN cc_start: 0.8667 (mp10) cc_final: 0.8347 (mp10) REVERT: a 21 ASP cc_start: 0.9169 (t0) cc_final: 0.8959 (t0) REVERT: a 37 GLN cc_start: 0.7913 (tm-30) cc_final: 0.7380 (tm-30) REVERT: a 51 PHE cc_start: 0.9344 (t80) cc_final: 0.9070 (OUTLIER) REVERT: a 157 MET cc_start: 0.8457 (ptm) cc_final: 0.8253 (ttm) REVERT: a 458 GLU cc_start: 0.9209 (mm-30) cc_final: 0.8916 (OUTLIER) REVERT: b 15 GLN cc_start: 0.8502 (mp10) cc_final: 0.8199 (mp10) REVERT: b 37 GLN cc_start: 0.7323 (mp10) cc_final: 0.6892 (mp10) REVERT: b 41 MET cc_start: 0.8281 (tpp) cc_final: 0.7915 (tpp) REVERT: b 74 MET cc_start: 0.7483 (mmt) cc_final: 0.7158 (mmt) REVERT: b 243 GLU cc_start: 0.9146 (mm-30) cc_final: 0.8765 (mm-30) REVERT: b 270 TYR cc_start: 0.9069 (t80) cc_final: 0.8824 (t80) REVERT: b 458 GLU cc_start: 0.9076 (mm-30) cc_final: 0.8719 (mm-30) outliers start: 264 outliers final: 125 residues processed: 1263 average time/residue: 1.6968 time to fit residues: 2891.0734 Evaluate side-chains 1171 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 171 poor density : 1000 time to evaluate : 7.831 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 SER Chi-restraints excluded: chain A residue 32 THR Chi-restraints excluded: chain A residue 44 ARG Chi-restraints excluded: chain A residue 84 VAL Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 158 PHE Chi-restraints excluded: chain A residue 258 TYR Chi-restraints excluded: chain A residue 273 ASN Chi-restraints excluded: chain A residue 300 SER Chi-restraints excluded: chain A residue 348 ARG Chi-restraints excluded: chain A residue 356 TYR Chi-restraints excluded: chain A residue 371 ASP Chi-restraints excluded: chain A residue 395 ILE Chi-restraints excluded: chain A residue 469 LEU Chi-restraints excluded: chain A residue 471 TYR Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 157 MET Chi-restraints excluded: chain B residue 211 MET Chi-restraints excluded: chain B residue 224 THR Chi-restraints excluded: chain B residue 262 VAL Chi-restraints excluded: chain C residue 47 LEU Chi-restraints excluded: chain C residue 122 GLU Chi-restraints excluded: chain C residue 132 THR Chi-restraints excluded: chain C residue 224 THR Chi-restraints excluded: chain C residue 346 ARG Chi-restraints excluded: chain C residue 457 GLU Chi-restraints excluded: chain D residue 277 MET Chi-restraints excluded: chain D residue 469 LEU Chi-restraints excluded: chain E residue 20 HIS Chi-restraints excluded: chain E residue 132 THR Chi-restraints excluded: chain E residue 310 ILE Chi-restraints excluded: chain E residue 453 GLU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 66 TRP Chi-restraints excluded: chain F residue 138 GLU Chi-restraints excluded: chain F residue 272 ASP Chi-restraints excluded: chain F residue 322 ASN Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 461 LYS Chi-restraints excluded: chain F residue 462 VAL Chi-restraints excluded: chain G residue 32 THR Chi-restraints excluded: chain G residue 84 VAL Chi-restraints excluded: chain G residue 213 LEU Chi-restraints excluded: chain G residue 444 THR Chi-restraints excluded: chain G residue 459 GLU Chi-restraints excluded: chain H residue 13 SER Chi-restraints excluded: chain H residue 18 LYS Chi-restraints excluded: chain H residue 32 THR Chi-restraints excluded: chain H residue 157 MET Chi-restraints excluded: chain H residue 160 ILE Chi-restraints excluded: chain H residue 313 HIS Chi-restraints excluded: chain H residue 351 SER Chi-restraints excluded: chain H residue 352 ILE Chi-restraints excluded: chain I residue 13 SER Chi-restraints excluded: chain I residue 75 ILE Chi-restraints excluded: chain I residue 94 LEU Chi-restraints excluded: chain I residue 95 ILE Chi-restraints excluded: chain I residue 118 LYS Chi-restraints excluded: chain I residue 126 SER Chi-restraints excluded: chain I residue 133 VAL Chi-restraints excluded: chain I residue 201 ARG Chi-restraints excluded: chain I residue 224 THR Chi-restraints excluded: chain I residue 262 VAL Chi-restraints excluded: chain I residue 307 ILE Chi-restraints excluded: chain I residue 466 VAL Chi-restraints excluded: chain J residue 13 SER Chi-restraints excluded: chain J residue 41 MET Chi-restraints excluded: chain J residue 114 ARG Chi-restraints excluded: chain J residue 119 ARG Chi-restraints excluded: chain J residue 222 VAL Chi-restraints excluded: chain J residue 224 THR Chi-restraints excluded: chain J residue 269 LEU Chi-restraints excluded: chain J residue 460 ILE Chi-restraints excluded: chain K residue 45 ASP Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 395 ILE Chi-restraints excluded: chain L residue 47 LEU Chi-restraints excluded: chain L residue 48 ASP Chi-restraints excluded: chain L residue 62 SER Chi-restraints excluded: chain L residue 198 HIS Chi-restraints excluded: chain L residue 200 ILE Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain L residue 243 GLU Chi-restraints excluded: chain M residue 77 MET Chi-restraints excluded: chain M residue 281 MET Chi-restraints excluded: chain N residue 32 THR Chi-restraints excluded: chain N residue 36 GLN Chi-restraints excluded: chain N residue 41 MET Chi-restraints excluded: chain N residue 94 LEU Chi-restraints excluded: chain N residue 160 ILE Chi-restraints excluded: chain N residue 476 SER Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 56 LYS Chi-restraints excluded: chain O residue 82 THR Chi-restraints excluded: chain O residue 200 ILE Chi-restraints excluded: chain O residue 351 SER Chi-restraints excluded: chain O residue 357 VAL Chi-restraints excluded: chain O residue 371 ASP Chi-restraints excluded: chain O residue 467 HIS Chi-restraints excluded: chain P residue 25 VAL Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 47 LEU Chi-restraints excluded: chain P residue 56 LYS Chi-restraints excluded: chain P residue 82 THR Chi-restraints excluded: chain P residue 224 THR Chi-restraints excluded: chain Q residue 25 VAL Chi-restraints excluded: chain Q residue 45 ASP Chi-restraints excluded: chain Q residue 284 SER Chi-restraints excluded: chain R residue 157 MET Chi-restraints excluded: chain R residue 208 LEU Chi-restraints excluded: chain R residue 253 ASN Chi-restraints excluded: chain R residue 351 SER Chi-restraints excluded: chain S residue 20 HIS Chi-restraints excluded: chain S residue 39 VAL Chi-restraints excluded: chain S residue 48 ASP Chi-restraints excluded: chain S residue 94 LEU Chi-restraints excluded: chain S residue 98 CYS Chi-restraints excluded: chain S residue 157 MET Chi-restraints excluded: chain S residue 247 LEU Chi-restraints excluded: chain S residue 331 LEU Chi-restraints excluded: chain S residue 429 GLU Chi-restraints excluded: chain T residue 41 MET Chi-restraints excluded: chain T residue 47 LEU Chi-restraints excluded: chain T residue 142 PHE Chi-restraints excluded: chain U residue 32 THR Chi-restraints excluded: chain U residue 210 GLU Chi-restraints excluded: chain U residue 213 LEU Chi-restraints excluded: chain U residue 217 VAL Chi-restraints excluded: chain U residue 237 LEU Chi-restraints excluded: chain U residue 247 LEU Chi-restraints excluded: chain U residue 252 HIS Chi-restraints excluded: chain U residue 261 THR Chi-restraints excluded: chain U residue 302 THR Chi-restraints excluded: chain U residue 313 HIS Chi-restraints excluded: chain U residue 320 PHE Chi-restraints excluded: chain U residue 430 LEU Chi-restraints excluded: chain U residue 467 HIS Chi-restraints excluded: chain U residue 471 TYR Chi-restraints excluded: chain V residue 22 VAL Chi-restraints excluded: chain V residue 142 PHE Chi-restraints excluded: chain V residue 237 LEU Chi-restraints excluded: chain V residue 247 LEU Chi-restraints excluded: chain V residue 258 TYR Chi-restraints excluded: chain W residue 85 LEU Chi-restraints excluded: chain W residue 224 THR Chi-restraints excluded: chain W residue 253 ASN Chi-restraints excluded: chain X residue 224 THR Chi-restraints excluded: chain X residue 269 LEU Chi-restraints excluded: chain X residue 279 VAL Chi-restraints excluded: chain X residue 460 ILE Chi-restraints excluded: chain Y residue 48 ASP Chi-restraints excluded: chain Y residue 56 LYS Chi-restraints excluded: chain Y residue 158 PHE Chi-restraints excluded: chain Y residue 237 LEU Chi-restraints excluded: chain Y residue 243 GLU Chi-restraints excluded: chain Y residue 466 VAL Chi-restraints excluded: chain Z residue 222 VAL Chi-restraints excluded: chain Z residue 247 LEU Chi-restraints excluded: chain Z residue 391 ILE Chi-restraints excluded: chain a residue 22 VAL Chi-restraints excluded: chain a residue 40 THR Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 135 VAL Chi-restraints excluded: chain a residue 215 VAL Chi-restraints excluded: chain a residue 265 MET Chi-restraints excluded: chain a residue 332 VAL Chi-restraints excluded: chain b residue 97 VAL Chi-restraints excluded: chain b residue 135 VAL Chi-restraints excluded: chain b residue 153 ILE Chi-restraints excluded: chain b residue 317 LEU Chi-restraints excluded: chain b residue 329 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1149 random chunks: chunk 677 optimal weight: 10.0000 chunk 1091 optimal weight: 6.9990 chunk 666 optimal weight: 2.9990 chunk 517 optimal weight: 6.9990 chunk 758 optimal weight: 5.9990 chunk 1144 optimal weight: 9.9990 chunk 1053 optimal weight: 10.0000 chunk 911 optimal weight: 20.0000 chunk 94 optimal weight: 7.9990 chunk 704 optimal weight: 1.9990 chunk 558 optimal weight: 3.9990 overall best weight: 4.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 392 GLN A 393 ASN B 392 GLN D 219 HIS ** D 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 375 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 220 HIS L 36 GLN L 245 GLN ** N 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 36 GLN ** O 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 326 ASN O 393 ASN Q 220 HIS S 15 GLN ** S 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 198 HIS ** U 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 245 GLN W 36 GLN W 227 GLN ** X 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Y 36 GLN Y 245 GLN Y 280 HIS ** Z 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 38 HIS b 245 GLN ** b 289 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8547 moved from start: 2.1015 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.113 93145 Z= 0.355 Angle : 0.785 13.615 125827 Z= 0.396 Chirality : 0.048 0.370 13618 Planarity : 0.005 0.067 16428 Dihedral : 5.125 81.538 12469 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 12.83 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.77 % Favored : 96.22 % Rotamer: Outliers : 2.49 % Allowed : 31.20 % Favored : 66.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.38 (0.08), residues: 11486 helix: 1.37 (0.08), residues: 4337 sheet: -0.37 (0.11), residues: 2169 loop : -0.36 (0.09), residues: 4980 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP F 66 HIS 0.014 0.001 HIS K 220 PHE 0.044 0.002 PHE S 158 TYR 0.070 0.002 TYR V 258 ARG 0.012 0.001 ARG F 346 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 22972 Ramachandran restraints generated. 11486 Oldfield, 0 Emsley, 11486 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1229 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 988 time to evaluate : 8.287 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: A 44 ARG cc_start: 0.8772 (OUTLIER) cc_final: 0.8517 (ptp90) REVERT: A 211 MET cc_start: 0.9166 (mtt) cc_final: 0.8886 (mtt) REVERT: A 258 TYR cc_start: 0.8579 (OUTLIER) cc_final: 0.7432 (t80) REVERT: A 348 ARG cc_start: 0.8155 (OUTLIER) cc_final: 0.7684 (mpt180) REVERT: A 371 ASP cc_start: 0.9103 (OUTLIER) cc_final: 0.8612 (t0) REVERT: A 459 GLU cc_start: 0.8784 (tp30) cc_final: 0.8527 (tm-30) REVERT: A 460 ILE cc_start: 0.9211 (mm) cc_final: 0.8811 (mp) REVERT: A 471 TYR cc_start: 0.8801 (OUTLIER) cc_final: 0.8223 (t80) REVERT: B 146 GLU cc_start: 0.8321 (pm20) cc_final: 0.7965 (pm20) REVERT: B 157 MET cc_start: 0.7325 (OUTLIER) cc_final: 0.6611 (tpp) REVERT: B 211 MET cc_start: 0.9049 (OUTLIER) cc_final: 0.8790 (mmt) REVERT: B 348 ARG cc_start: 0.8475 (ptt180) cc_final: 0.8094 (ptt-90) REVERT: B 461 LYS cc_start: 0.9209 (tppp) cc_final: 0.8682 (tppt) REVERT: C 15 GLN cc_start: 0.8423 (pm20) cc_final: 0.8143 (pm20) REVERT: C 33 LYS cc_start: 0.9500 (ttmt) cc_final: 0.9296 (ttmt) REVERT: C 47 LEU cc_start: 0.9522 (OUTLIER) cc_final: 0.9156 (mm) REVERT: C 122 GLU cc_start: 0.8806 (pp20) cc_final: 0.8532 (pp20) REVERT: C 346 ARG cc_start: 0.8625 (OUTLIER) cc_final: 0.8051 (ptm160) REVERT: C 348 ARG cc_start: 0.8519 (mtt90) cc_final: 0.7892 (mtt180) REVERT: C 392 GLN cc_start: 0.8858 (pt0) cc_final: 0.8502 (pt0) REVERT: C 453 GLU cc_start: 0.8456 (mm-30) cc_final: 0.8045 (mm-30) REVERT: C 457 GLU cc_start: 0.8752 (OUTLIER) cc_final: 0.8505 (mp0) REVERT: D 216 GLU cc_start: 0.9038 (tt0) cc_final: 0.8729 (tt0) REVERT: D 265 MET cc_start: 0.9639 (ttp) cc_final: 0.9339 (ptm) REVERT: D 277 MET cc_start: 0.9265 (OUTLIER) cc_final: 0.8959 (mtm) REVERT: D 346 ARG cc_start: 0.8635 (tpp80) cc_final: 0.7969 (mtp85) REVERT: E 57 MET cc_start: 0.8898 (tpp) cc_final: 0.8678 (mmm) REVERT: E 107 GLN cc_start: 0.8970 (mm-40) cc_final: 0.8584 (mm110) REVERT: E 346 ARG cc_start: 0.7787 (mmp-170) cc_final: 0.7583 (mmp-170) REVERT: E 348 ARG cc_start: 0.8976 (ptp-170) cc_final: 0.8433 (ptp90) REVERT: E 453 GLU cc_start: 0.8305 (OUTLIER) cc_final: 0.7896 (mm-30) REVERT: E 457 GLU cc_start: 0.8901 (mm-30) cc_final: 0.8628 (mm-30) REVERT: F 15 GLN cc_start: 0.8683 (mt0) cc_final: 0.8445 (tm-30) REVERT: F 209 GLU cc_start: 0.8773 (tp30) cc_final: 0.8384 (mm-30) REVERT: F 461 LYS cc_start: 0.9396 (OUTLIER) cc_final: 0.9114 (tptp) REVERT: G 74 MET cc_start: 0.8629 (mmm) cc_final: 0.8208 (mmm) REVERT: G 459 GLU cc_start: 0.8749 (OUTLIER) cc_final: 0.8306 (tm-30) REVERT: H 15 GLN cc_start: 0.9091 (tm-30) cc_final: 0.8837 (tm-30) REVERT: H 18 LYS cc_start: 0.9440 (OUTLIER) cc_final: 0.9218 (mttp) REVERT: H 50 GLU cc_start: 0.9134 (mm-30) cc_final: 0.8903 (tp30) REVERT: H 74 MET cc_start: 0.8040 (ptp) cc_final: 0.7511 (mtm) REVERT: H 146 GLU cc_start: 0.7772 (mp0) cc_final: 0.7466 (mp0) REVERT: I 50 GLU cc_start: 0.9004 (mp0) cc_final: 0.8802 (pm20) REVERT: I 75 ILE cc_start: 0.9097 (OUTLIER) cc_final: 0.8743 (mt) REVERT: I 118 LYS cc_start: 0.9226 (OUTLIER) cc_final: 0.8754 (mtmt) REVERT: I 157 MET cc_start: 0.8298 (pp-130) cc_final: 0.7939 (ppp) REVERT: J 26 ASP cc_start: 0.8936 (t70) cc_final: 0.8584 (t70) REVERT: J 114 ARG cc_start: 0.9446 (OUTLIER) cc_final: 0.7630 (tmt170) REVERT: J 348 ARG cc_start: 0.8645 (mtt-85) cc_final: 0.7831 (mpt90) REVERT: J 453 GLU cc_start: 0.8492 (mm-30) cc_final: 0.8153 (mp0) REVERT: J 457 GLU cc_start: 0.8462 (mm-30) cc_final: 0.8150 (mm-30) REVERT: K 15 GLN cc_start: 0.8333 (tm130) cc_final: 0.7836 (tm-30) REVERT: K 74 MET cc_start: 0.8277 (ttp) cc_final: 0.7916 (tpp) REVERT: K 290 THR cc_start: 0.8984 (p) cc_final: 0.8774 (p) REVERT: K 348 ARG cc_start: 0.9028 (mtm180) cc_final: 0.8509 (mtm-85) REVERT: K 371 ASP cc_start: 0.9280 (t0) cc_final: 0.8876 (t0) REVERT: K 453 GLU cc_start: 0.9007 (pp20) cc_final: 0.8790 (pp20) REVERT: L 15 GLN cc_start: 0.8765 (mp10) cc_final: 0.8424 (mp10) REVERT: L 48 ASP cc_start: 0.8600 (OUTLIER) cc_final: 0.7963 (p0) REVERT: L 146 GLU cc_start: 0.8700 (tp30) cc_final: 0.8245 (tp30) REVERT: L 198 HIS cc_start: 0.8958 (OUTLIER) cc_final: 0.8593 (m-70) REVERT: L 348 ARG cc_start: 0.8121 (mtm-85) cc_final: 0.7897 (mtt90) REVERT: M 15 GLN cc_start: 0.9062 (tp-100) cc_final: 0.8750 (tp40) REVERT: M 26 ASP cc_start: 0.8748 (t0) cc_final: 0.8306 (t0) REVERT: M 204 MET cc_start: 0.9524 (mtt) cc_final: 0.9123 (mtt) REVERT: M 209 GLU cc_start: 0.8676 (mm-30) cc_final: 0.8297 (mm-30) REVERT: M 210 GLU cc_start: 0.8659 (tm-30) cc_final: 0.8375 (tm-30) REVERT: M 277 MET cc_start: 0.9345 (ttp) cc_final: 0.8972 (ttm) REVERT: M 453 GLU cc_start: 0.8963 (tm-30) cc_final: 0.8365 (pp20) REVERT: N 210 GLU cc_start: 0.8615 (tm-30) cc_final: 0.8323 (tm-30) REVERT: N 243 GLU cc_start: 0.9223 (mt-10) cc_final: 0.8936 (mt-10) REVERT: N 340 MET cc_start: 0.7559 (ptp) cc_final: 0.7310 (ptp) REVERT: N 348 ARG cc_start: 0.8368 (mtm180) cc_final: 0.7769 (mtm-85) REVERT: N 453 GLU cc_start: 0.9158 (pp20) cc_final: 0.8654 (pp20) REVERT: O 82 THR cc_start: 0.9033 (OUTLIER) cc_final: 0.8824 (p) REVERT: O 210 GLU cc_start: 0.9255 (mt-10) cc_final: 0.8939 (mp0) REVERT: O 351 SER cc_start: 0.9346 (OUTLIER) cc_final: 0.9049 (m) REVERT: O 357 VAL cc_start: 0.8599 (OUTLIER) cc_final: 0.8362 (m) REVERT: O 371 ASP cc_start: 0.8613 (OUTLIER) cc_final: 0.8346 (m-30) REVERT: P 211 MET cc_start: 0.9094 (mtp) cc_final: 0.8838 (mtp) REVERT: P 269 LEU cc_start: 0.9000 (tt) cc_final: 0.8586 (tm) REVERT: P 273 ASN cc_start: 0.9422 (m-40) cc_final: 0.9188 (m-40) REVERT: P 336 GLU cc_start: 0.7891 (pm20) cc_final: 0.7128 (pm20) REVERT: P 340 MET cc_start: 0.7511 (tpp) cc_final: 0.6992 (mpt) REVERT: P 430 LEU cc_start: 0.9558 (tp) cc_final: 0.9335 (tm) REVERT: Q 36 GLN cc_start: 0.9439 (mt0) cc_final: 0.9079 (tp40) REVERT: Q 37 GLN cc_start: 0.7739 (mp10) cc_final: 0.7409 (mp10) REVERT: Q 204 MET cc_start: 0.9448 (mtp) cc_final: 0.9198 (mtp) REVERT: Q 210 GLU cc_start: 0.8838 (mt-10) cc_final: 0.8537 (mp0) REVERT: Q 211 MET cc_start: 0.8891 (mtt) cc_final: 0.8539 (mtp) REVERT: Q 340 MET cc_start: 0.6584 (ttm) cc_final: 0.6376 (mtt) REVERT: Q 453 GLU cc_start: 0.9058 (mm-30) cc_final: 0.8625 (pp20) REVERT: Q 457 GLU cc_start: 0.9012 (mm-30) cc_final: 0.8445 (mp0) REVERT: Q 458 GLU cc_start: 0.9149 (mp0) cc_final: 0.8333 (mp0) REVERT: R 41 MET cc_start: 0.8896 (ptp) cc_final: 0.8319 (pmm) REVERT: R 122 GLU cc_start: 0.9125 (mm-30) cc_final: 0.8894 (tp30) REVERT: R 210 GLU cc_start: 0.9157 (mt-10) cc_final: 0.8766 (mt-10) REVERT: R 340 MET cc_start: 0.7268 (mpt) cc_final: 0.7063 (mpp) REVERT: R 351 SER cc_start: 0.9444 (OUTLIER) cc_final: 0.9119 (m) REVERT: S 41 MET cc_start: 0.8609 (mtp) cc_final: 0.8264 (mtm) REVERT: S 48 ASP cc_start: 0.8095 (OUTLIER) cc_final: 0.7470 (t0) REVERT: S 157 MET cc_start: 0.8172 (OUTLIER) cc_final: 0.7860 (tpt) REVERT: S 209 GLU cc_start: 0.8941 (mm-30) cc_final: 0.8585 (mm-30) REVERT: S 243 GLU cc_start: 0.8956 (mt-10) cc_final: 0.8458 (mt-10) REVERT: S 458 GLU cc_start: 0.9065 (mp0) cc_final: 0.8745 (mp0) REVERT: T 209 GLU cc_start: 0.8762 (mm-30) cc_final: 0.8543 (mm-30) REVERT: T 458 GLU cc_start: 0.9026 (mm-30) cc_final: 0.8794 (tt0) REVERT: U 35 LYS cc_start: 0.8599 (tmmt) cc_final: 0.8028 (tmmm) REVERT: U 138 GLU cc_start: 0.8624 (tm-30) cc_final: 0.7692 (pp20) REVERT: U 213 LEU cc_start: 0.9360 (OUTLIER) cc_final: 0.9090 (pt) REVERT: U 227 GLN cc_start: 0.8936 (mt0) cc_final: 0.8447 (mt0) REVERT: U 233 LYS cc_start: 0.8578 (mmmm) cc_final: 0.8193 (mmmm) REVERT: U 261 THR cc_start: 0.9066 (OUTLIER) cc_final: 0.8750 (p) REVERT: U 320 PHE cc_start: 0.9087 (OUTLIER) cc_final: 0.8458 (m-80) REVERT: U 459 GLU cc_start: 0.8125 (tt0) cc_final: 0.7688 (tp30) REVERT: U 470 GLU cc_start: 0.8381 (mt-10) cc_final: 0.7954 (mt-10) REVERT: U 471 TYR cc_start: 0.8409 (OUTLIER) cc_final: 0.7508 (t80) REVERT: V 36 GLN cc_start: 0.8316 (pp30) cc_final: 0.7824 (tt0) REVERT: V 37 GLN cc_start: 0.8350 (mm-40) cc_final: 0.7486 (mp10) REVERT: V 106 MET cc_start: 0.9348 (mmm) cc_final: 0.8935 (mmm) REVERT: V 107 GLN cc_start: 0.9232 (tp40) cc_final: 0.8883 (mm110) REVERT: V 142 PHE cc_start: 0.9058 (OUTLIER) cc_final: 0.8453 (m-80) REVERT: V 146 GLU cc_start: 0.8758 (tt0) cc_final: 0.8498 (tp30) REVERT: V 209 GLU cc_start: 0.8943 (pp20) cc_final: 0.8735 (pp20) REVERT: V 227 GLN cc_start: 0.8764 (tt0) cc_final: 0.8271 (tt0) REVERT: V 459 GLU cc_start: 0.8230 (tt0) cc_final: 0.7899 (tp30) REVERT: W 460 ILE cc_start: 0.9230 (OUTLIER) cc_final: 0.8737 (pp) REVERT: X 21 ASP cc_start: 0.9278 (p0) cc_final: 0.8939 (p0) REVERT: X 45 ASP cc_start: 0.9290 (t0) cc_final: 0.8877 (t0) REVERT: X 47 LEU cc_start: 0.9534 (mt) cc_final: 0.9207 (mm) REVERT: X 62 SER cc_start: 0.9507 (m) cc_final: 0.9286 (p) REVERT: X 336 GLU cc_start: 0.7780 (pm20) cc_final: 0.7507 (pm20) REVERT: X 385 MET cc_start: 0.8906 (tpp) cc_final: 0.8642 (tpp) REVERT: X 470 GLU cc_start: 0.9200 (mm-30) cc_final: 0.8842 (mp0) REVERT: Y 37 GLN cc_start: 0.8293 (mm-40) cc_final: 0.7799 (mp10) REVERT: Y 41 MET cc_start: 0.8447 (ppp) cc_final: 0.8013 (ppp) REVERT: Y 56 LYS cc_start: 0.7777 (OUTLIER) cc_final: 0.7309 (mtmm) REVERT: Y 158 PHE cc_start: 0.8537 (OUTLIER) cc_final: 0.8304 (p90) REVERT: Y 161 PHE cc_start: 0.8784 (m-80) cc_final: 0.8263 (m-80) REVERT: Y 243 GLU cc_start: 0.8944 (OUTLIER) cc_final: 0.8674 (mt-10) REVERT: Y 269 LEU cc_start: 0.9405 (mt) cc_final: 0.9187 (mm) REVERT: Y 328 TYR cc_start: 0.8439 (m-10) cc_final: 0.8192 (m-10) REVERT: Y 460 ILE cc_start: 0.9257 (mm) cc_final: 0.8919 (pt) REVERT: Z 15 GLN cc_start: 0.9008 (mp10) cc_final: 0.8760 (mp10) REVERT: Z 26 ASP cc_start: 0.7313 (t0) cc_final: 0.6939 (t0) REVERT: Z 74 MET cc_start: 0.8738 (mmt) cc_final: 0.8254 (mmm) REVERT: Z 157 MET cc_start: 0.8537 (ttp) cc_final: 0.8097 (tpp) REVERT: Z 458 GLU cc_start: 0.9040 (mp0) cc_final: 0.8328 (mp0) REVERT: Z 472 ASP cc_start: 0.8344 (m-30) cc_final: 0.7943 (m-30) REVERT: a 15 GLN cc_start: 0.8747 (mp10) cc_final: 0.8382 (mp10) REVERT: a 37 GLN cc_start: 0.8063 (tm-30) cc_final: 0.7470 (tm-30) REVERT: a 51 PHE cc_start: 0.9370 (t80) cc_final: 0.9096 (OUTLIER) REVERT: b 15 GLN cc_start: 0.8565 (mp10) cc_final: 0.8262 (mp10) REVERT: b 37 GLN cc_start: 0.7132 (mp10) cc_final: 0.6739 (mp10) REVERT: b 41 MET cc_start: 0.8435 (tpp) cc_final: 0.8033 (tpt) REVERT: b 58 PHE cc_start: 0.8321 (t80) cc_final: 0.7352 (t80) REVERT: b 211 MET cc_start: 0.9176 (mmt) cc_final: 0.8909 (mmt) outliers start: 241 outliers final: 117 residues processed: 1176 average time/residue: 1.7010 time to fit residues: 2690.2917 Evaluate side-chains 1088 residues out of total 9698 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 152 poor density : 936 time to evaluate : 7.730 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 THR Chi-restraints excluded: chain A residue 44 ARG Chi-restraints excluded: chain A residue 133 VAL Chi-restraints excluded: chain A residue 258 TYR Chi-restraints excluded: chain A residue 273 ASN Chi-restraints excluded: chain A residue 279 VAL Chi-restraints excluded: chain A residue 300 SER Chi-restraints excluded: chain A residue 348 ARG Chi-restraints excluded: chain A residue 371 ASP Chi-restraints excluded: chain A residue 469 LEU Chi-restraints excluded: chain A residue 471 TYR Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 157 MET Chi-restraints excluded: chain B residue 211 MET Chi-restraints excluded: chain B residue 224 THR Chi-restraints excluded: chain B residue 262 VAL Chi-restraints excluded: chain C residue 47 LEU Chi-restraints excluded: chain C residue 132 THR Chi-restraints excluded: chain C residue 224 THR Chi-restraints excluded: chain C residue 346 ARG Chi-restraints excluded: chain C residue 457 GLU Chi-restraints excluded: chain C residue 470 GLU Chi-restraints excluded: chain D residue 277 MET Chi-restraints excluded: chain D residue 469 LEU Chi-restraints excluded: chain E residue 98 CYS Chi-restraints excluded: chain E residue 132 THR Chi-restraints excluded: chain E residue 453 GLU Chi-restraints excluded: chain F residue 39 VAL Chi-restraints excluded: chain F residue 66 TRP Chi-restraints excluded: chain F residue 322 ASN Chi-restraints excluded: chain F residue 339 VAL Chi-restraints excluded: chain F residue 365 ILE Chi-restraints excluded: chain F residue 461 LYS Chi-restraints excluded: chain F residue 462 VAL Chi-restraints excluded: chain G residue 32 THR Chi-restraints excluded: chain G residue 84 VAL Chi-restraints excluded: chain G residue 365 ILE Chi-restraints excluded: chain G residue 444 THR Chi-restraints excluded: chain G residue 459 GLU Chi-restraints excluded: chain H residue 13 SER Chi-restraints excluded: chain H residue 18 LYS Chi-restraints excluded: chain H residue 32 THR Chi-restraints excluded: chain H residue 160 ILE Chi-restraints excluded: chain H residue 313 HIS Chi-restraints excluded: chain H residue 351 SER Chi-restraints excluded: chain H residue 352 ILE Chi-restraints excluded: chain I residue 13 SER Chi-restraints excluded: chain I residue 75 ILE Chi-restraints excluded: chain I residue 94 LEU Chi-restraints excluded: chain I residue 95 ILE Chi-restraints excluded: chain I residue 118 LYS Chi-restraints excluded: chain I residue 126 SER Chi-restraints excluded: chain I residue 133 VAL Chi-restraints excluded: chain I residue 201 ARG Chi-restraints excluded: chain I residue 224 THR Chi-restraints excluded: chain I residue 262 VAL Chi-restraints excluded: chain I residue 307 ILE Chi-restraints excluded: chain I residue 466 VAL Chi-restraints excluded: chain J residue 13 SER Chi-restraints excluded: chain J residue 41 MET Chi-restraints excluded: chain J residue 114 ARG Chi-restraints excluded: chain J residue 217 VAL Chi-restraints excluded: chain J residue 222 VAL Chi-restraints excluded: chain J residue 224 THR Chi-restraints excluded: chain K residue 45 ASP Chi-restraints excluded: chain K residue 236 THR Chi-restraints excluded: chain K residue 351 SER Chi-restraints excluded: chain K residue 395 ILE Chi-restraints excluded: chain L residue 47 LEU Chi-restraints excluded: chain L residue 48 ASP Chi-restraints excluded: chain L residue 62 SER Chi-restraints excluded: chain L residue 93 THR Chi-restraints excluded: chain L residue 198 HIS Chi-restraints excluded: chain L residue 200 ILE Chi-restraints excluded: chain L residue 217 VAL Chi-restraints excluded: chain M residue 47 LEU Chi-restraints excluded: chain M residue 281 MET Chi-restraints excluded: chain N residue 32 THR Chi-restraints excluded: chain N residue 94 LEU Chi-restraints excluded: chain N residue 245 GLN Chi-restraints excluded: chain N residue 476 SER Chi-restraints excluded: chain O residue 39 VAL Chi-restraints excluded: chain O residue 82 THR Chi-restraints excluded: chain O residue 142 PHE Chi-restraints excluded: chain O residue 200 ILE Chi-restraints excluded: chain O residue 351 SER Chi-restraints excluded: chain O residue 357 VAL Chi-restraints excluded: chain O residue 371 ASP Chi-restraints excluded: chain O residue 467 HIS Chi-restraints excluded: chain P residue 25 VAL Chi-restraints excluded: chain P residue 39 VAL Chi-restraints excluded: chain P residue 56 LYS Chi-restraints excluded: chain P residue 224 THR Chi-restraints excluded: chain Q residue 25 VAL Chi-restraints excluded: chain Q residue 284 SER Chi-restraints excluded: chain R residue 157 MET Chi-restraints excluded: chain R residue 208 LEU Chi-restraints excluded: chain R residue 351 SER Chi-restraints excluded: chain S residue 20 HIS Chi-restraints excluded: chain S residue 39 VAL Chi-restraints excluded: chain S residue 48 ASP Chi-restraints excluded: chain S residue 94 LEU Chi-restraints excluded: chain S residue 98 CYS Chi-restraints excluded: chain S residue 157 MET Chi-restraints excluded: chain S residue 331 LEU Chi-restraints excluded: chain S residue 429 GLU Chi-restraints excluded: chain T residue 142 PHE Chi-restraints excluded: chain U residue 16 LEU Chi-restraints excluded: chain U residue 32 THR Chi-restraints excluded: chain U residue 210 GLU Chi-restraints excluded: chain U residue 213 LEU Chi-restraints excluded: chain U residue 237 LEU Chi-restraints excluded: chain U residue 247 LEU Chi-restraints excluded: chain U residue 252 HIS Chi-restraints excluded: chain U residue 261 THR Chi-restraints excluded: chain U residue 302 THR Chi-restraints excluded: chain U residue 313 HIS Chi-restraints excluded: chain U residue 320 PHE Chi-restraints excluded: chain U residue 430 LEU Chi-restraints excluded: chain U residue 471 TYR Chi-restraints excluded: chain V residue 22 VAL Chi-restraints excluded: chain V residue 39 VAL Chi-restraints excluded: chain V residue 142 PHE Chi-restraints excluded: chain V residue 156 SER Chi-restraints excluded: chain V residue 237 LEU Chi-restraints excluded: chain W residue 39 VAL Chi-restraints excluded: chain W residue 85 LEU Chi-restraints excluded: chain W residue 224 THR Chi-restraints excluded: chain W residue 460 ILE Chi-restraints excluded: chain X residue 224 THR Chi-restraints excluded: chain Y residue 56 LYS Chi-restraints excluded: chain Y residue 158 PHE Chi-restraints excluded: chain Y residue 237 LEU Chi-restraints excluded: chain Y residue 243 GLU Chi-restraints excluded: chain Y residue 351 SER Chi-restraints excluded: chain Y residue 466 VAL Chi-restraints excluded: chain Z residue 222 VAL Chi-restraints excluded: chain Z residue 224 THR Chi-restraints excluded: chain Z residue 247 LEU Chi-restraints excluded: chain a residue 22 VAL Chi-restraints excluded: chain a residue 40 THR Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 135 VAL Chi-restraints excluded: chain a residue 215 VAL Chi-restraints excluded: chain a residue 265 MET Chi-restraints excluded: chain a residue 307 ILE Chi-restraints excluded: chain a residue 332 VAL Chi-restraints excluded: chain b residue 22 VAL Chi-restraints excluded: chain b residue 97 VAL Chi-restraints excluded: chain b residue 135 VAL Chi-restraints excluded: chain b residue 153 ILE Chi-restraints excluded: chain b residue 317 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1149 random chunks: chunk 724 optimal weight: 5.9990 chunk 970 optimal weight: 9.9990 chunk 279 optimal weight: 1.9990 chunk 840 optimal weight: 5.9990 chunk 134 optimal weight: 3.9990 chunk 253 optimal weight: 2.9990 chunk 912 optimal weight: 10.0000 chunk 382 optimal weight: 7.9990 chunk 937 optimal weight: 9.9990 chunk 115 optimal weight: 0.6980 chunk 168 optimal weight: 2.9990 overall best weight: 2.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 14 HIS B 392 GLN ** D 220 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 218 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 326 ASN J 347 ASN K 220 HIS ** N 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 326 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 220 HIS Q 273 ASN S 15 GLN ** S 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 15 GLN ** U 107 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 36 GLN ** X 38 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 289 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3554 r_free = 0.3554 target = 0.098281 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3039 r_free = 0.3039 target = 0.069388 restraints weight = 197398.777| |-----------------------------------------------------------------------------| r_work (start): 0.3015 rms_B_bonded: 3.42 r_work: 0.2860 rms_B_bonded: 3.72 restraints_weight: 0.5000 r_work (final): 0.2860 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8456 moved from start: 2.1153 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 93145 Z= 0.257 Angle : 0.734 13.554 125827 Z= 0.365 Chirality : 0.046 0.292 13618 Planarity : 0.004 0.063 16428 Dihedral : 4.872 77.482 12469 Min Nonbonded Distance : 2.071 Molprobity Statistics. All-atom Clashscore : 12.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.06 % Favored : 96.94 % Rotamer: Outliers : 1.93 % Allowed : 31.76 % Favored : 66.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.58 (0.08), residues: 11486 helix: 1.59 (0.08), residues: 4302 sheet: -0.23 (0.11), residues: 2204 loop : -0.30 (0.09), residues: 4980 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP F 66 HIS 0.016 0.001 HIS K 220 PHE 0.042 0.002 PHE S 158 TYR 0.035 0.001 TYR O 343 ARG 0.015 0.001 ARG F 346 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 49237.34 seconds wall clock time: 850 minutes 36.15 seconds (51036.15 seconds total)