Starting phenix.real_space_refine on Mon Feb 19 19:10:43 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8env_28280/02_2024/8env_28280_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8env_28280/02_2024/8env_28280.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.42 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8env_28280/02_2024/8env_28280.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8env_28280/02_2024/8env_28280.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8env_28280/02_2024/8env_28280_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8env_28280/02_2024/8env_28280_neut.pdb" } resolution = 3.42 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= -0.000 sd= 0.005 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 300 5.16 5 C 50862 2.51 5 N 13566 2.21 5 O 15708 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ASP 98": "OD1" <-> "OD2" Residue "A ASP 153": "OD1" <-> "OD2" Residue "A ASP 242": "OD1" <-> "OD2" Residue "A TYR 321": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 360": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A TYR 431": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 54": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 83": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 106": "OD1" <-> "OD2" Residue "B PHE 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 213": "OD1" <-> "OD2" Residue "B PHE 234": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 240": "OD1" <-> "OD2" Residue "B PHE 323": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 359": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 378": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 431": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 498": "OE1" <-> "OE2" Residue "C TYR 7": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 213": "OD1" <-> "OD2" Residue "C TYR 321": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 360": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 431": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 484": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ASP 192": "OD1" <-> "OD2" Residue "D ASP 213": "OD1" <-> "OD2" Residue "D ASP 242": "OD1" <-> "OD2" Residue "D TYR 431": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 434": "OE1" <-> "OE2" Residue "E PHE 44": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ASP 130": "OD1" <-> "OD2" Residue "E ASP 153": "OD1" <-> "OD2" Residue "E PHE 170": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 320": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 431": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 461": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 106": "OD1" <-> "OD2" Residue "F ASP 213": "OD1" <-> "OD2" Residue "F GLU 297": "OE1" <-> "OE2" Residue "F TYR 321": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 333": "OD1" <-> "OD2" Residue "F TYR 431": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 314": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 359": "OE1" <-> "OE2" Residue "K TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 231": "OE1" <-> "OE2" Residue "L TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 95": "OE1" <-> "OE2" Residue "L TYR 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M ASP 13": "OD1" <-> "OD2" Residue "N PHE 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "O GLU 344": "OE1" <-> "OE2" Residue "O GLU 346": "OE1" <-> "OE2" Residue "O GLU 359": "OE1" <-> "OE2" Residue "P TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 47": "OE1" <-> "OE2" Residue "P PHE 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 125": "OE1" <-> "OE2" Residue "P TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 162": "OE1" <-> "OE2" Residue "P GLU 181": "OE1" <-> "OE2" Residue "P ASP 220": "OD1" <-> "OD2" Residue "P GLU 231": "OE1" <-> "OE2" Residue "P TYR 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 327": "OE1" <-> "OE2" Residue "P PHE 410": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 419": "OE1" <-> "OE2" Residue "P TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 98": "OE1" <-> "OE2" Residue "R TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S TYR 45": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "S PHE 143": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T ASP 80": "OD1" <-> "OD2" Residue "T GLU 344": "OE1" <-> "OE2" Residue "U GLU 47": "OE1" <-> "OE2" Residue "U TYR 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U PHE 154": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U GLU 158": "OE1" <-> "OE2" Residue "U TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U ASP 220": "OD1" <-> "OD2" Residue "U GLU 231": "OE1" <-> "OE2" Residue "U PHE 276": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "U TYR 398": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V PHE 82": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "V GLU 98": "OE1" <-> "OE2" Residue "W ASP 13": "OD1" <-> "OD2" Residue "W ASP 17": "OD1" <-> "OD2" Residue "W PHE 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "W TYR 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 139": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z PHE 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 169": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 181": "OE1" <-> "OE2" Residue "Z ASP 220": "OD1" <-> "OD2" Residue "Z PHE 275": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z GLU 353": "OE1" <-> "OE2" Residue "Z TYR 421": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Z TYR 467": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 71": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ASP 92": "OD1" <-> "OD2" Residue "a GLU 98": "OE1" <-> "OE2" Residue "a TYR 99": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ASP 13": "OD1" <-> "OD2" Residue "b ASP 17": "OD1" <-> "OD2" Residue "c PHE 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c PHE 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d GLU 346": "OE1" <-> "OE2" Residue "d GLU 359": "OE1" <-> "OE2" Residue "d GLU 396": "OE1" <-> "OE2" Residue "d PHE 402": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 125": "OE1" <-> "OE2" Residue "e TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e PHE 168": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e GLU 353": "OE1" <-> "OE2" Residue "e ASP 498": "OD1" <-> "OD2" Residue "f PHE 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f GLU 98": "OE1" <-> "OE2" Residue "g ASP 13": "OD1" <-> "OD2" Residue "g ASP 17": "OD1" <-> "OD2" Residue "h PHE 56": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ASP 285": "OD1" <-> "OD2" Residue "i TYR 314": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i GLU 359": "OE1" <-> "OE2" Residue "j TYR 6": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ASP 9": "OD1" <-> "OD2" Residue "j PHE 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 78": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j PHE 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.16s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 80436 Number of models: 1 Model: "" Number of chains: 36 Chain: "A" Number of atoms: 3780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 504, 3780 Classifications: {'peptide': 504} Link IDs: {'PTRANS': 16, 'TRANS': 487} Chain: "B" Number of atoms: 3780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 504, 3780 Classifications: {'peptide': 504} Link IDs: {'PTRANS': 16, 'TRANS': 487} Chain: "C" Number of atoms: 3780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 504, 3780 Classifications: {'peptide': 504} Link IDs: {'PTRANS': 16, 'TRANS': 487} Chain: "D" Number of atoms: 3780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 504, 3780 Classifications: {'peptide': 504} Link IDs: {'PTRANS': 16, 'TRANS': 487} Chain: "E" Number of atoms: 3780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 504, 3780 Classifications: {'peptide': 504} Link IDs: {'PTRANS': 16, 'TRANS': 487} Chain: "F" Number of atoms: 3780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 504, 3780 Classifications: {'peptide': 504} Link IDs: {'PTRANS': 16, 'TRANS': 487} Chain: "G" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 816 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 4, 'TRANS': 97} Chain: "H" Number of atoms: 823 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 823 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 2, 'TRANS': 105} Chain: "I" Number of atoms: 1133 Number of conformers: 1 Conformer: "" Number of residues, atoms: 152, 1133 Classifications: {'peptide': 152} Link IDs: {'PTRANS': 8, 'TRANS': 143} Chain: "J" Number of atoms: 3036 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3036 Classifications: {'peptide': 417} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 21, 'TRANS': 395} Chain: "K" Number of atoms: 3818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3818 Classifications: {'peptide': 500} Link IDs: {'PCIS': 2, 'PTRANS': 30, 'TRANS': 467} Chain: "L" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 816 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 4, 'TRANS': 97} Chain: "M" Number of atoms: 823 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 823 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 2, 'TRANS': 105} Chain: "N" Number of atoms: 1133 Number of conformers: 1 Conformer: "" Number of residues, atoms: 152, 1133 Classifications: {'peptide': 152} Link IDs: {'PTRANS': 8, 'TRANS': 143} Chain: "O" Number of atoms: 3036 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3036 Classifications: {'peptide': 417} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 21, 'TRANS': 395} Chain: "P" Number of atoms: 3818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3818 Classifications: {'peptide': 500} Link IDs: {'PCIS': 2, 'PTRANS': 30, 'TRANS': 467} Chain: "Q" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 816 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 4, 'TRANS': 97} Chain: "R" Number of atoms: 823 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 823 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 2, 'TRANS': 105} Chain: "S" Number of atoms: 1133 Number of conformers: 1 Conformer: "" Number of residues, atoms: 152, 1133 Classifications: {'peptide': 152} Link IDs: {'PTRANS': 8, 'TRANS': 143} Chain: "T" Number of atoms: 3036 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3036 Classifications: {'peptide': 417} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 21, 'TRANS': 395} Chain: "U" Number of atoms: 3818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3818 Classifications: {'peptide': 500} Link IDs: {'PCIS': 2, 'PTRANS': 30, 'TRANS': 467} Chain: "V" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 816 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 4, 'TRANS': 97} Chain: "W" Number of atoms: 823 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 823 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 2, 'TRANS': 105} Chain: "X" Number of atoms: 1133 Number of conformers: 1 Conformer: "" Number of residues, atoms: 152, 1133 Classifications: {'peptide': 152} Link IDs: {'PTRANS': 8, 'TRANS': 143} Chain: "Y" Number of atoms: 3036 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3036 Classifications: {'peptide': 417} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 21, 'TRANS': 395} Chain: "Z" Number of atoms: 3818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3818 Classifications: {'peptide': 500} Link IDs: {'PCIS': 2, 'PTRANS': 30, 'TRANS': 467} Chain: "a" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 816 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 4, 'TRANS': 97} Chain: "b" Number of atoms: 823 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 823 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 2, 'TRANS': 105} Chain: "c" Number of atoms: 1133 Number of conformers: 1 Conformer: "" Number of residues, atoms: 152, 1133 Classifications: {'peptide': 152} Link IDs: {'PTRANS': 8, 'TRANS': 143} Chain: "d" Number of atoms: 3036 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3036 Classifications: {'peptide': 417} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 21, 'TRANS': 395} Chain: "e" Number of atoms: 3818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3818 Classifications: {'peptide': 500} Link IDs: {'PCIS': 2, 'PTRANS': 30, 'TRANS': 467} Chain: "f" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 102, 816 Classifications: {'peptide': 102} Link IDs: {'PTRANS': 4, 'TRANS': 97} Chain: "g" Number of atoms: 823 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 823 Classifications: {'peptide': 108} Link IDs: {'PTRANS': 2, 'TRANS': 105} Chain: "h" Number of atoms: 1133 Number of conformers: 1 Conformer: "" Number of residues, atoms: 152, 1133 Classifications: {'peptide': 152} Link IDs: {'PTRANS': 8, 'TRANS': 143} Chain: "i" Number of atoms: 3036 Number of conformers: 1 Conformer: "" Number of residues, atoms: 417, 3036 Classifications: {'peptide': 417} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 21, 'TRANS': 395} Chain: "j" Number of atoms: 3818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 500, 3818 Classifications: {'peptide': 500} Link IDs: {'PCIS': 2, 'PTRANS': 30, 'TRANS': 467} Time building chain proxies: 30.90, per 1000 atoms: 0.38 Number of scatterers: 80436 At special positions: 0 Unit cell: (274.4, 290.08, 162.4, 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 300 16.00 O 15708 8.00 N 13566 7.00 C 50862 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: 24.27 Conformation dependent library (CDL) restraints added in 10.7 seconds 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 19524 Finding SS restraints... Secondary structure from input PDB file: 236 helices and 165 sheets defined 26.2% alpha, 17.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.28 Creating SS restraints... Processing helix chain 'A' and resid 3 through 6 Processing helix chain 'A' and resid 46 through 54 removed outlier: 3.542A pdb=" N VAL A 50 " --> pdb=" O ASN A 46 " (cutoff:3.500A) Processing helix chain 'A' and resid 58 through 69 removed outlier: 3.683A pdb=" N GLN A 62 " --> pdb=" O SER A 58 " (cutoff:3.500A) Processing helix chain 'A' and resid 136 through 150 Processing helix chain 'A' and resid 153 through 158 removed outlier: 4.016A pdb=" N GLN A 158 " --> pdb=" O PRO A 154 " (cutoff:3.500A) Processing helix chain 'A' and resid 192 through 197 removed outlier: 3.869A pdb=" N ALA A 196 " --> pdb=" O ASP A 192 " (cutoff:3.500A) Processing helix chain 'A' and resid 214 through 226 Processing helix chain 'A' and resid 240 through 254 Processing helix chain 'A' and resid 268 through 276 removed outlier: 4.086A pdb=" N THR A 274 " --> pdb=" O GLY A 270 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU A 275 " --> pdb=" O THR A 271 " (cutoff:3.500A) Processing helix chain 'A' and resid 295 through 297 No H-bonds generated for 'chain 'A' and resid 295 through 297' Processing helix chain 'A' and resid 298 through 307 removed outlier: 3.615A pdb=" N THR A 307 " --> pdb=" O ILE A 303 " (cutoff:3.500A) Processing helix chain 'A' and resid 332 through 342 Processing helix chain 'A' and resid 374 through 399 removed outlier: 3.640A pdb=" N TYR A 378 " --> pdb=" O ASP A 374 " (cutoff:3.500A) Processing helix chain 'A' and resid 405 through 427 Proline residue: A 418 - end of helix Processing helix chain 'A' and resid 436 through 447 Processing helix chain 'A' and resid 451 through 459 removed outlier: 4.078A pdb=" N GLN A 455 " --> pdb=" O ARG A 451 " (cutoff:3.500A) Processing helix chain 'B' and resid 3 through 6 Processing helix chain 'B' and resid 46 through 55 removed outlier: 3.551A pdb=" N VAL B 50 " --> pdb=" O ASN B 46 " (cutoff:3.500A) Processing helix chain 'B' and resid 58 through 69 removed outlier: 3.879A pdb=" N GLN B 62 " --> pdb=" O SER B 58 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N LYS B 69 " --> pdb=" O ALA B 65 " (cutoff:3.500A) Processing helix chain 'B' and resid 136 through 150 Processing helix chain 'B' and resid 153 through 158 removed outlier: 4.325A pdb=" N GLN B 158 " --> pdb=" O PRO B 154 " (cutoff:3.500A) Processing helix chain 'B' and resid 192 through 197 removed outlier: 4.544A pdb=" N ALA B 196 " --> pdb=" O ASP B 192 " (cutoff:3.500A) Processing helix chain 'B' and resid 214 through 226 Processing helix chain 'B' and resid 240 through 254 Processing helix chain 'B' and resid 268 through 276 removed outlier: 4.444A pdb=" N THR B 274 " --> pdb=" O GLY B 270 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N LEU B 275 " --> pdb=" O THR B 271 " (cutoff:3.500A) Processing helix chain 'B' and resid 295 through 297 No H-bonds generated for 'chain 'B' and resid 295 through 297' Processing helix chain 'B' and resid 298 through 307 removed outlier: 3.592A pdb=" N THR B 307 " --> pdb=" O ILE B 303 " (cutoff:3.500A) Processing helix chain 'B' and resid 332 through 342 Processing helix chain 'B' and resid 374 through 399 Processing helix chain 'B' and resid 405 through 427 removed outlier: 3.555A pdb=" N GLU B 409 " --> pdb=" O SER B 405 " (cutoff:3.500A) Proline residue: B 418 - end of helix Processing helix chain 'B' and resid 436 through 447 Processing helix chain 'B' and resid 451 through 459 removed outlier: 4.107A pdb=" N GLN B 455 " --> pdb=" O ARG B 451 " (cutoff:3.500A) Processing helix chain 'C' and resid 3 through 6 Processing helix chain 'C' and resid 46 through 54 removed outlier: 3.530A pdb=" N VAL C 50 " --> pdb=" O ASN C 46 " (cutoff:3.500A) Processing helix chain 'C' and resid 58 through 69 removed outlier: 4.014A pdb=" N GLN C 62 " --> pdb=" O SER C 58 " (cutoff:3.500A) Processing helix chain 'C' and resid 136 through 150 Processing helix chain 'C' and resid 153 through 158 removed outlier: 4.059A pdb=" N GLN C 158 " --> pdb=" O PRO C 154 " (cutoff:3.500A) Processing helix chain 'C' and resid 214 through 226 Processing helix chain 'C' and resid 240 through 254 Processing helix chain 'C' and resid 265 through 267 No H-bonds generated for 'chain 'C' and resid 265 through 267' Processing helix chain 'C' and resid 268 through 276 removed outlier: 4.709A pdb=" N THR C 274 " --> pdb=" O GLY C 270 " (cutoff:3.500A) Processing helix chain 'C' and resid 295 through 297 No H-bonds generated for 'chain 'C' and resid 295 through 297' Processing helix chain 'C' and resid 298 through 307 removed outlier: 4.048A pdb=" N THR C 307 " --> pdb=" O ILE C 303 " (cutoff:3.500A) Processing helix chain 'C' and resid 332 through 342 Processing helix chain 'C' and resid 374 through 399 removed outlier: 3.531A pdb=" N TYR C 378 " --> pdb=" O ASP C 374 " (cutoff:3.500A) Processing helix chain 'C' and resid 405 through 427 Proline residue: C 418 - end of helix Processing helix chain 'C' and resid 436 through 447 Processing helix chain 'C' and resid 451 through 459 removed outlier: 4.098A pdb=" N GLN C 455 " --> pdb=" O ARG C 451 " (cutoff:3.500A) Processing helix chain 'D' and resid 3 through 6 Processing helix chain 'D' and resid 46 through 55 Processing helix chain 'D' and resid 58 through 69 removed outlier: 3.949A pdb=" N GLN D 62 " --> pdb=" O SER D 58 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LYS D 69 " --> pdb=" O ALA D 65 " (cutoff:3.500A) Processing helix chain 'D' and resid 136 through 150 Processing helix chain 'D' and resid 155 through 159 removed outlier: 4.007A pdb=" N GLN D 158 " --> pdb=" O GLN D 155 " (cutoff:3.500A) removed outlier: 3.955A pdb=" N ALA D 159 " --> pdb=" O LEU D 156 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 155 through 159' Processing helix chain 'D' and resid 214 through 226 Processing helix chain 'D' and resid 240 through 254 Processing helix chain 'D' and resid 265 through 276 removed outlier: 4.051A pdb=" N GLY D 270 " --> pdb=" O LEU D 266 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N THR D 271 " --> pdb=" O ALA D 267 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N LEU D 272 " --> pdb=" O ASN D 268 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N PHE D 273 " --> pdb=" O LEU D 269 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N THR D 274 " --> pdb=" O GLY D 270 " (cutoff:3.500A) Processing helix chain 'D' and resid 295 through 297 No H-bonds generated for 'chain 'D' and resid 295 through 297' Processing helix chain 'D' and resid 298 through 307 removed outlier: 3.558A pdb=" N THR D 307 " --> pdb=" O ILE D 303 " (cutoff:3.500A) Processing helix chain 'D' and resid 332 through 342 Processing helix chain 'D' and resid 374 through 399 Processing helix chain 'D' and resid 405 through 427 Proline residue: D 418 - end of helix Processing helix chain 'D' and resid 436 through 447 Processing helix chain 'D' and resid 451 through 459 removed outlier: 3.925A pdb=" N GLN D 455 " --> pdb=" O ARG D 451 " (cutoff:3.500A) Processing helix chain 'E' and resid 3 through 6 Processing helix chain 'E' and resid 46 through 54 Processing helix chain 'E' and resid 58 through 69 removed outlier: 4.001A pdb=" N GLN E 62 " --> pdb=" O SER E 58 " (cutoff:3.500A) Processing helix chain 'E' and resid 136 through 150 Processing helix chain 'E' and resid 153 through 158 removed outlier: 4.015A pdb=" N GLN E 158 " --> pdb=" O PRO E 154 " (cutoff:3.500A) Processing helix chain 'E' and resid 214 through 226 Processing helix chain 'E' and resid 240 through 254 Processing helix chain 'E' and resid 268 through 276 removed outlier: 3.931A pdb=" N THR E 274 " --> pdb=" O GLY E 270 " (cutoff:3.500A) Processing helix chain 'E' and resid 297 through 307 removed outlier: 4.715A pdb=" N SER E 301 " --> pdb=" O GLU E 297 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N THR E 307 " --> pdb=" O ILE E 303 " (cutoff:3.500A) Processing helix chain 'E' and resid 332 through 342 Processing helix chain 'E' and resid 374 through 399 removed outlier: 3.622A pdb=" N TYR E 378 " --> pdb=" O ASP E 374 " (cutoff:3.500A) Processing helix chain 'E' and resid 405 through 427 Proline residue: E 418 - end of helix Processing helix chain 'E' and resid 436 through 447 Processing helix chain 'E' and resid 451 through 459 removed outlier: 4.038A pdb=" N GLN E 455 " --> pdb=" O ARG E 451 " (cutoff:3.500A) Processing helix chain 'F' and resid 3 through 6 Processing helix chain 'F' and resid 46 through 55 removed outlier: 3.561A pdb=" N VAL F 50 " --> pdb=" O ASN F 46 " (cutoff:3.500A) Processing helix chain 'F' and resid 58 through 69 removed outlier: 3.625A pdb=" N GLN F 62 " --> pdb=" O SER F 58 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LYS F 69 " --> pdb=" O ALA F 65 " (cutoff:3.500A) Processing helix chain 'F' and resid 136 through 150 Processing helix chain 'F' and resid 155 through 159 removed outlier: 3.985A pdb=" N GLN F 158 " --> pdb=" O GLN F 155 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N ALA F 159 " --> pdb=" O LEU F 156 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 155 through 159' Processing helix chain 'F' and resid 192 through 197 removed outlier: 3.983A pdb=" N ALA F 196 " --> pdb=" O ASP F 192 " (cutoff:3.500A) Processing helix chain 'F' and resid 214 through 226 Processing helix chain 'F' and resid 240 through 254 removed outlier: 3.590A pdb=" N GLN F 254 " --> pdb=" O TRP F 250 " (cutoff:3.500A) Processing helix chain 'F' and resid 265 through 267 No H-bonds generated for 'chain 'F' and resid 265 through 267' Processing helix chain 'F' and resid 268 through 276 removed outlier: 4.034A pdb=" N THR F 274 " --> pdb=" O GLY F 270 " (cutoff:3.500A) Processing helix chain 'F' and resid 295 through 297 No H-bonds generated for 'chain 'F' and resid 295 through 297' Processing helix chain 'F' and resid 298 through 306 Processing helix chain 'F' and resid 332 through 342 Processing helix chain 'F' and resid 374 through 399 removed outlier: 3.513A pdb=" N TYR F 378 " --> pdb=" O ASP F 374 " (cutoff:3.500A) Processing helix chain 'F' and resid 405 through 427 Proline residue: F 418 - end of helix Processing helix chain 'F' and resid 436 through 447 Processing helix chain 'F' and resid 451 through 459 removed outlier: 3.776A pdb=" N GLN F 455 " --> pdb=" O ARG F 451 " (cutoff:3.500A) Processing helix chain 'G' and resid 60 through 65 removed outlier: 3.808A pdb=" N TYR G 64 " --> pdb=" O TYR G 60 " (cutoff:3.500A) removed outlier: 4.454A pdb=" N ARG G 65 " --> pdb=" O SER G 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 60 through 65' Processing helix chain 'G' and resid 92 through 104 removed outlier: 3.829A pdb=" N THR G 104 " --> pdb=" O GLN G 100 " (cutoff:3.500A) Processing helix chain 'H' and resid 28 through 40 Processing helix chain 'H' and resid 55 through 60 Processing helix chain 'H' and resid 67 through 79 removed outlier: 3.585A pdb=" N ARG H 71 " --> pdb=" O TYR H 67 " (cutoff:3.500A) Processing helix chain 'I' and resid 72 through 84 removed outlier: 3.515A pdb=" N ILE I 76 " --> pdb=" O SER I 72 " (cutoff:3.500A) Processing helix chain 'J' and resid 16 through 33 Processing helix chain 'J' and resid 42 through 65 removed outlier: 3.677A pdb=" N ILE J 65 " --> pdb=" O ASN J 61 " (cutoff:3.500A) Processing helix chain 'J' and resid 76 through 84 Processing helix chain 'J' and resid 188 through 203 removed outlier: 3.888A pdb=" N ARG J 203 " --> pdb=" O ALA J 199 " (cutoff:3.500A) Processing helix chain 'J' and resid 206 through 215 removed outlier: 3.762A pdb=" N LYS J 210 " --> pdb=" O THR J 206 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N ALA J 211 " --> pdb=" O MET J 207 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N ALA J 215 " --> pdb=" O ALA J 211 " (cutoff:3.500A) Processing helix chain 'J' and resid 255 through 265 removed outlier: 3.999A pdb=" N VAL J 259 " --> pdb=" O ASP J 255 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ALA J 260 " --> pdb=" O LYS J 256 " (cutoff:3.500A) Processing helix chain 'J' and resid 327 through 340 removed outlier: 3.597A pdb=" N GLN J 340 " --> pdb=" O VAL J 336 " (cutoff:3.500A) Processing helix chain 'J' and resid 357 through 368 Processing helix chain 'J' and resid 389 through 393 Processing helix chain 'K' and resid 9 through 14 removed outlier: 3.649A pdb=" N GLN K 12 " --> pdb=" O ASP K 9 " (cutoff:3.500A) Processing helix chain 'K' and resid 21 through 40 removed outlier: 3.940A pdb=" N THR K 25 " --> pdb=" O ALA K 21 " (cutoff:3.500A) removed outlier: 3.835A pdb=" N ARG K 40 " --> pdb=" O ASP K 36 " (cutoff:3.500A) Processing helix chain 'K' and resid 40 through 51 Processing helix chain 'K' and resid 52 through 55 Processing helix chain 'K' and resid 57 through 69 Processing helix chain 'K' and resid 123 through 139 Processing helix chain 'K' and resid 142 through 155 removed outlier: 3.894A pdb=" N ILE K 146 " --> pdb=" O SER K 142 " (cutoff:3.500A) Processing helix chain 'K' and resid 476 through 484 removed outlier: 3.600A pdb=" N ILE K 480 " --> pdb=" O SER K 476 " (cutoff:3.500A) removed outlier: 4.104A pdb=" N ASN K 484 " --> pdb=" O ILE K 480 " (cutoff:3.500A) Processing helix chain 'L' and resid 60 through 65 removed outlier: 3.907A pdb=" N TYR L 64 " --> pdb=" O TYR L 60 " (cutoff:3.500A) removed outlier: 4.556A pdb=" N ARG L 65 " --> pdb=" O SER L 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 60 through 65' Processing helix chain 'L' and resid 92 through 104 removed outlier: 3.789A pdb=" N THR L 104 " --> pdb=" O GLN L 100 " (cutoff:3.500A) Processing helix chain 'M' and resid 28 through 40 Processing helix chain 'M' and resid 55 through 60 Processing helix chain 'M' and resid 67 through 79 removed outlier: 3.538A pdb=" N ARG M 71 " --> pdb=" O TYR M 67 " (cutoff:3.500A) Processing helix chain 'N' and resid 72 through 84 Processing helix chain 'O' and resid 16 through 32 Processing helix chain 'O' and resid 42 through 65 removed outlier: 3.701A pdb=" N ILE O 65 " --> pdb=" O ASN O 61 " (cutoff:3.500A) Processing helix chain 'O' and resid 76 through 86 removed outlier: 4.084A pdb=" N LEU O 85 " --> pdb=" O ALA O 81 " (cutoff:3.500A) Processing helix chain 'O' and resid 188 through 203 removed outlier: 4.073A pdb=" N ARG O 203 " --> pdb=" O ALA O 199 " (cutoff:3.500A) Processing helix chain 'O' and resid 204 through 215 removed outlier: 3.520A pdb=" N ILE O 209 " --> pdb=" O SER O 205 " (cutoff:3.500A) Processing helix chain 'O' and resid 255 through 266 removed outlier: 3.703A pdb=" N VAL O 259 " --> pdb=" O ASP O 255 " (cutoff:3.500A) removed outlier: 3.836A pdb=" N ALA O 260 " --> pdb=" O LYS O 256 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ALA O 266 " --> pdb=" O ALA O 262 " (cutoff:3.500A) Processing helix chain 'O' and resid 327 through 341 removed outlier: 3.524A pdb=" N ILE O 331 " --> pdb=" O ALA O 327 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N GLN O 340 " --> pdb=" O VAL O 336 " (cutoff:3.500A) Processing helix chain 'O' and resid 357 through 368 Processing helix chain 'O' and resid 389 through 393 removed outlier: 3.500A pdb=" N PHE O 393 " --> pdb=" O PRO O 390 " (cutoff:3.500A) Processing helix chain 'P' and resid 10 through 14 Processing helix chain 'P' and resid 15 through 19 Processing helix chain 'P' and resid 21 through 40 removed outlier: 3.896A pdb=" N THR P 25 " --> pdb=" O ALA P 21 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ARG P 40 " --> pdb=" O ASP P 36 " (cutoff:3.500A) Processing helix chain 'P' and resid 40 through 51 Processing helix chain 'P' and resid 52 through 55 Processing helix chain 'P' and resid 57 through 69 Processing helix chain 'P' and resid 122 through 139 removed outlier: 3.865A pdb=" N ILE P 126 " --> pdb=" O ASN P 122 " (cutoff:3.500A) Processing helix chain 'P' and resid 142 through 156 removed outlier: 3.907A pdb=" N ILE P 146 " --> pdb=" O SER P 142 " (cutoff:3.500A) Processing helix chain 'P' and resid 161 through 165 removed outlier: 3.576A pdb=" N THR P 164 " --> pdb=" O ASP P 161 " (cutoff:3.500A) Processing helix chain 'P' and resid 476 through 483 removed outlier: 3.596A pdb=" N ILE P 480 " --> pdb=" O SER P 476 " (cutoff:3.500A) Processing helix chain 'Q' and resid 60 through 65 removed outlier: 3.781A pdb=" N TYR Q 64 " --> pdb=" O TYR Q 60 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ARG Q 65 " --> pdb=" O SER Q 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 60 through 65' Processing helix chain 'Q' and resid 92 through 104 removed outlier: 3.773A pdb=" N THR Q 104 " --> pdb=" O GLN Q 100 " (cutoff:3.500A) Processing helix chain 'R' and resid 28 through 40 Processing helix chain 'R' and resid 55 through 60 Processing helix chain 'R' and resid 67 through 79 Processing helix chain 'S' and resid 72 through 84 Processing helix chain 'T' and resid 16 through 33 Processing helix chain 'T' and resid 42 through 65 removed outlier: 3.672A pdb=" N ILE T 65 " --> pdb=" O ASN T 61 " (cutoff:3.500A) Processing helix chain 'T' and resid 76 through 84 Processing helix chain 'T' and resid 188 through 203 removed outlier: 3.968A pdb=" N ARG T 203 " --> pdb=" O ALA T 199 " (cutoff:3.500A) Processing helix chain 'T' and resid 204 through 215 Processing helix chain 'T' and resid 255 through 265 removed outlier: 3.684A pdb=" N VAL T 259 " --> pdb=" O ASP T 255 " (cutoff:3.500A) removed outlier: 3.849A pdb=" N ALA T 260 " --> pdb=" O LYS T 256 " (cutoff:3.500A) Processing helix chain 'T' and resid 327 through 341 Processing helix chain 'T' and resid 357 through 368 Processing helix chain 'T' and resid 389 through 393 Processing helix chain 'U' and resid 10 through 14 Processing helix chain 'U' and resid 21 through 40 removed outlier: 3.876A pdb=" N THR U 25 " --> pdb=" O ALA U 21 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ARG U 40 " --> pdb=" O ASP U 36 " (cutoff:3.500A) Processing helix chain 'U' and resid 40 through 51 Processing helix chain 'U' and resid 57 through 69 Processing helix chain 'U' and resid 122 through 139 removed outlier: 4.083A pdb=" N ILE U 126 " --> pdb=" O ASN U 122 " (cutoff:3.500A) Processing helix chain 'U' and resid 142 through 156 removed outlier: 3.927A pdb=" N ILE U 146 " --> pdb=" O SER U 142 " (cutoff:3.500A) Processing helix chain 'U' and resid 476 through 484 removed outlier: 3.940A pdb=" N ILE U 480 " --> pdb=" O SER U 476 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N ASN U 484 " --> pdb=" O ILE U 480 " (cutoff:3.500A) Processing helix chain 'V' and resid 60 through 65 removed outlier: 3.824A pdb=" N TYR V 64 " --> pdb=" O TYR V 60 " (cutoff:3.500A) removed outlier: 4.357A pdb=" N ARG V 65 " --> pdb=" O SER V 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 60 through 65' Processing helix chain 'V' and resid 92 through 104 removed outlier: 3.818A pdb=" N THR V 104 " --> pdb=" O GLN V 100 " (cutoff:3.500A) Processing helix chain 'W' and resid 28 through 40 Processing helix chain 'W' and resid 55 through 60 Processing helix chain 'W' and resid 67 through 79 removed outlier: 3.507A pdb=" N ARG W 71 " --> pdb=" O TYR W 67 " (cutoff:3.500A) Processing helix chain 'X' and resid 72 through 84 Processing helix chain 'Y' and resid 16 through 33 Processing helix chain 'Y' and resid 42 through 65 removed outlier: 3.835A pdb=" N ILE Y 65 " --> pdb=" O ASN Y 61 " (cutoff:3.500A) Processing helix chain 'Y' and resid 76 through 84 Processing helix chain 'Y' and resid 188 through 203 removed outlier: 3.876A pdb=" N ARG Y 203 " --> pdb=" O ALA Y 199 " (cutoff:3.500A) Processing helix chain 'Y' and resid 204 through 215 Processing helix chain 'Y' and resid 255 through 266 removed outlier: 3.621A pdb=" N ALA Y 260 " --> pdb=" O LYS Y 256 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N ALA Y 266 " --> pdb=" O ALA Y 262 " (cutoff:3.500A) Processing helix chain 'Y' and resid 327 through 340 removed outlier: 3.693A pdb=" N ILE Y 331 " --> pdb=" O ALA Y 327 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLN Y 340 " --> pdb=" O VAL Y 336 " (cutoff:3.500A) Processing helix chain 'Y' and resid 357 through 368 Processing helix chain 'Y' and resid 389 through 393 removed outlier: 3.502A pdb=" N PHE Y 393 " --> pdb=" O PRO Y 390 " (cutoff:3.500A) Processing helix chain 'Z' and resid 9 through 14 removed outlier: 3.633A pdb=" N GLN Z 12 " --> pdb=" O ASP Z 9 " (cutoff:3.500A) Processing helix chain 'Z' and resid 21 through 40 removed outlier: 3.920A pdb=" N THR Z 25 " --> pdb=" O ALA Z 21 " (cutoff:3.500A) removed outlier: 3.557A pdb=" N ARG Z 40 " --> pdb=" O ASP Z 36 " (cutoff:3.500A) Processing helix chain 'Z' and resid 40 through 51 Processing helix chain 'Z' and resid 52 through 55 Processing helix chain 'Z' and resid 57 through 69 Processing helix chain 'Z' and resid 122 through 139 removed outlier: 3.800A pdb=" N ILE Z 126 " --> pdb=" O ASN Z 122 " (cutoff:3.500A) Processing helix chain 'Z' and resid 142 through 156 removed outlier: 3.798A pdb=" N ILE Z 146 " --> pdb=" O SER Z 142 " (cutoff:3.500A) Processing helix chain 'Z' and resid 161 through 165 removed outlier: 3.634A pdb=" N THR Z 164 " --> pdb=" O ASP Z 161 " (cutoff:3.500A) Processing helix chain 'Z' and resid 476 through 484 removed outlier: 3.749A pdb=" N ILE Z 480 " --> pdb=" O SER Z 476 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N ASN Z 484 " --> pdb=" O ILE Z 480 " (cutoff:3.500A) Processing helix chain 'a' and resid 60 through 65 removed outlier: 3.738A pdb=" N TYR a 64 " --> pdb=" O TYR a 60 " (cutoff:3.500A) removed outlier: 4.432A pdb=" N ARG a 65 " --> pdb=" O SER a 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 60 through 65' Processing helix chain 'a' and resid 92 through 104 removed outlier: 3.816A pdb=" N THR a 104 " --> pdb=" O GLN a 100 " (cutoff:3.500A) Processing helix chain 'b' and resid 28 through 40 Processing helix chain 'b' and resid 55 through 60 Processing helix chain 'b' and resid 67 through 79 removed outlier: 3.565A pdb=" N ARG b 71 " --> pdb=" O TYR b 67 " (cutoff:3.500A) Processing helix chain 'c' and resid 72 through 84 Processing helix chain 'd' and resid 16 through 33 Processing helix chain 'd' and resid 42 through 65 removed outlier: 3.726A pdb=" N ILE d 65 " --> pdb=" O ASN d 61 " (cutoff:3.500A) Processing helix chain 'd' and resid 76 through 86 removed outlier: 3.998A pdb=" N LEU d 85 " --> pdb=" O ALA d 81 " (cutoff:3.500A) Processing helix chain 'd' and resid 188 through 203 removed outlier: 3.986A pdb=" N ARG d 203 " --> pdb=" O ALA d 199 " (cutoff:3.500A) Processing helix chain 'd' and resid 204 through 215 Processing helix chain 'd' and resid 257 through 266 removed outlier: 3.897A pdb=" N ASP d 261 " --> pdb=" O GLN d 257 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N ALA d 262 " --> pdb=" O ALA d 258 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LEU d 263 " --> pdb=" O VAL d 259 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N ALA d 266 " --> pdb=" O ALA d 262 " (cutoff:3.500A) Processing helix chain 'd' and resid 327 through 341 Processing helix chain 'd' and resid 357 through 368 Processing helix chain 'd' and resid 389 through 393 removed outlier: 3.573A pdb=" N PHE d 393 " --> pdb=" O PRO d 390 " (cutoff:3.500A) Processing helix chain 'e' and resid 9 through 14 removed outlier: 3.561A pdb=" N GLN e 12 " --> pdb=" O ASP e 9 " (cutoff:3.500A) Processing helix chain 'e' and resid 21 through 40 removed outlier: 3.830A pdb=" N THR e 25 " --> pdb=" O ALA e 21 " (cutoff:3.500A) Processing helix chain 'e' and resid 40 through 51 Processing helix chain 'e' and resid 52 through 55 removed outlier: 3.669A pdb=" N THR e 55 " --> pdb=" O HIS e 52 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 52 through 55' Processing helix chain 'e' and resid 57 through 69 Processing helix chain 'e' and resid 122 through 139 removed outlier: 3.866A pdb=" N ILE e 126 " --> pdb=" O ASN e 122 " (cutoff:3.500A) Processing helix chain 'e' and resid 143 through 156 Processing helix chain 'e' and resid 161 through 165 removed outlier: 3.918A pdb=" N THR e 164 " --> pdb=" O ASP e 161 " (cutoff:3.500A) Processing helix chain 'e' and resid 476 through 484 removed outlier: 3.736A pdb=" N ILE e 480 " --> pdb=" O SER e 476 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN e 484 " --> pdb=" O ILE e 480 " (cutoff:3.500A) Processing helix chain 'f' and resid 60 through 65 removed outlier: 3.821A pdb=" N TYR f 64 " --> pdb=" O TYR f 60 " (cutoff:3.500A) removed outlier: 4.310A pdb=" N ARG f 65 " --> pdb=" O SER f 61 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 60 through 65' Processing helix chain 'f' and resid 92 through 104 removed outlier: 3.760A pdb=" N THR f 104 " --> pdb=" O GLN f 100 " (cutoff:3.500A) Processing helix chain 'g' and resid 28 through 40 Processing helix chain 'g' and resid 55 through 60 Processing helix chain 'g' and resid 67 through 79 removed outlier: 3.502A pdb=" N ARG g 71 " --> pdb=" O TYR g 67 " (cutoff:3.500A) Processing helix chain 'h' and resid 72 through 84 Processing helix chain 'i' and resid 16 through 33 Processing helix chain 'i' and resid 42 through 65 removed outlier: 3.849A pdb=" N ILE i 65 " --> pdb=" O ASN i 61 " (cutoff:3.500A) Processing helix chain 'i' and resid 76 through 84 Processing helix chain 'i' and resid 187 through 203 removed outlier: 3.990A pdb=" N LYS i 191 " --> pdb=" O ASP i 187 " (cutoff:3.500A) removed outlier: 3.827A pdb=" N ARG i 203 " --> pdb=" O ALA i 199 " (cutoff:3.500A) Processing helix chain 'i' and resid 204 through 216 removed outlier: 3.876A pdb=" N VAL i 216 " --> pdb=" O TYR i 212 " (cutoff:3.500A) Processing helix chain 'i' and resid 255 through 266 removed outlier: 3.597A pdb=" N ALA i 260 " --> pdb=" O LYS i 256 " (cutoff:3.500A) removed outlier: 3.946A pdb=" N ALA i 266 " --> pdb=" O ALA i 262 " (cutoff:3.500A) Processing helix chain 'i' and resid 327 through 340 removed outlier: 3.884A pdb=" N ILE i 331 " --> pdb=" O ALA i 327 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N GLN i 340 " --> pdb=" O VAL i 336 " (cutoff:3.500A) Processing helix chain 'i' and resid 357 through 368 Processing helix chain 'i' and resid 389 through 393 Processing helix chain 'j' and resid 9 through 14 removed outlier: 3.628A pdb=" N GLN j 12 " --> pdb=" O ASP j 9 " (cutoff:3.500A) Processing helix chain 'j' and resid 22 through 40 removed outlier: 3.759A pdb=" N ARG j 40 " --> pdb=" O ASP j 36 " (cutoff:3.500A) Processing helix chain 'j' and resid 40 through 51 Processing helix chain 'j' and resid 52 through 55 Processing helix chain 'j' and resid 57 through 69 removed outlier: 3.647A pdb=" N LEU j 61 " --> pdb=" O ASN j 57 " (cutoff:3.500A) Processing helix chain 'j' and resid 122 through 139 removed outlier: 3.825A pdb=" N ILE j 126 " --> pdb=" O ASN j 122 " (cutoff:3.500A) Processing helix chain 'j' and resid 142 through 156 removed outlier: 3.880A pdb=" N ILE j 146 " --> pdb=" O SER j 142 " (cutoff:3.500A) Processing helix chain 'j' and resid 161 through 165 removed outlier: 3.679A pdb=" N THR j 164 " --> pdb=" O ASP j 161 " (cutoff:3.500A) Processing helix chain 'j' and resid 476 through 483 removed outlier: 3.500A pdb=" N ILE j 480 " --> pdb=" O SER j 476 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 8 through 10 removed outlier: 6.417A pdb=" N ARG A 9 " --> pdb=" O GLY F 499 " (cutoff:3.500A) removed outlier: 7.495A pdb=" N PHE F 496 " --> pdb=" O PHE W 99 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA1 Processing sheet with id=AA2, first strand: chain 'A' and resid 42 through 44 removed outlier: 6.150A pdb=" N VAL A 29 " --> pdb=" O ALA A 84 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 160 through 164 removed outlier: 3.539A pdb=" N ASN A 164 " --> pdb=" O GLN A 169 " (cutoff:3.500A) removed outlier: 4.303A pdb=" N GLN A 169 " --> pdb=" O ASN A 164 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N MET A 94 " --> pdb=" O VAL A 207 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 124 through 125 Processing sheet with id=AA5, first strand: chain 'A' and resid 260 through 265 removed outlier: 6.544A pdb=" N TYR A 260 " --> pdb=" O ALA A 283 " (cutoff:3.500A) removed outlier: 7.737A pdb=" N ASN A 285 " --> pdb=" O TYR A 260 " (cutoff:3.500A) removed outlier: 6.777A pdb=" N VAL A 262 " --> pdb=" O ASN A 285 " (cutoff:3.500A) removed outlier: 7.291A pdb=" N LEU A 287 " --> pdb=" O VAL A 262 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N THR A 264 " --> pdb=" O LEU A 287 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA5 Processing sheet with id=AA6, first strand: chain 'A' and resid 347 through 349 Processing sheet with id=AA7, first strand: chain 'A' and resid 461 through 471 Processing sheet with id=AA8, first strand: chain 'C' and resid 8 through 10 removed outlier: 7.362A pdb=" N PHE A 496 " --> pdb=" O PHE b 99 " (cutoff:3.500A) removed outlier: 8.254A pdb=" N VAL b 101 " --> pdb=" O PHE A 496 " (cutoff:3.500A) removed outlier: 6.757A pdb=" N GLU A 498 " --> pdb=" O VAL b 101 " (cutoff:3.500A) removed outlier: 8.773A pdb=" N ALA b 103 " --> pdb=" O GLU A 498 " (cutoff:3.500A) removed outlier: 6.808A pdb=" N SER A 500 " --> pdb=" O ALA b 103 " (cutoff:3.500A) removed outlier: 8.302A pdb=" N VAL b 105 " --> pdb=" O SER A 500 " (cutoff:3.500A) removed outlier: 7.410A pdb=" N VAL A 502 " --> pdb=" O VAL b 105 " (cutoff:3.500A) removed outlier: 8.359A pdb=" N THR b 107 " --> pdb=" O VAL A 502 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N ASP b 102 " --> pdb=" O LEU b 90 " (cutoff:3.500A) removed outlier: 4.113A pdb=" N LEU b 90 " --> pdb=" O ASP b 102 " (cutoff:3.500A) removed outlier: 6.538A pdb=" N LYS b 104 " --> pdb=" O GLU b 88 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N GLY b 86 " --> pdb=" O ILE b 106 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'B' and resid 8 through 10 removed outlier: 6.467A pdb=" N ARG B 9 " --> pdb=" O GLY D 499 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N GLU D 498 " --> pdb=" O VAL R 101 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA9 Processing sheet with id=AB1, first strand: chain 'B' and resid 42 through 44 Processing sheet with id=AB2, first strand: chain 'B' and resid 160 through 163 removed outlier: 3.670A pdb=" N MET B 94 " --> pdb=" O VAL B 207 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'B' and resid 123 through 125 removed outlier: 4.385A pdb=" N ILE B 117 " --> pdb=" O ALA B 185 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'B' and resid 260 through 264 removed outlier: 6.589A pdb=" N TYR B 260 " --> pdb=" O ALA B 283 " (cutoff:3.500A) removed outlier: 7.757A pdb=" N ASN B 285 " --> pdb=" O TYR B 260 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N VAL B 262 " --> pdb=" O ASN B 285 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB4 Processing sheet with id=AB5, first strand: chain 'B' and resid 347 through 349 removed outlier: 3.577A pdb=" N GLY B 348 " --> pdb=" O PHE B 359 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N PHE B 359 " --> pdb=" O GLY B 348 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB5 Processing sheet with id=AB6, first strand: chain 'B' and resid 461 through 471 Processing sheet with id=AB7, first strand: chain 'E' and resid 8 through 10 removed outlier: 7.554A pdb=" N PHE B 496 " --> pdb=" O PHE H 99 " (cutoff:3.500A) removed outlier: 8.287A pdb=" N VAL H 101 " --> pdb=" O PHE B 496 " (cutoff:3.500A) removed outlier: 6.789A pdb=" N GLU B 498 " --> pdb=" O VAL H 101 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'C' and resid 42 through 44 removed outlier: 6.738A pdb=" N ARG C 28 " --> pdb=" O LEU C 233 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'C' and resid 160 through 163 removed outlier: 3.670A pdb=" N MET C 94 " --> pdb=" O VAL C 207 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 123 through 125 removed outlier: 3.949A pdb=" N ILE C 117 " --> pdb=" O ALA C 185 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N ALA C 185 " --> pdb=" O ILE C 117 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'C' and resid 260 through 264 removed outlier: 6.546A pdb=" N TYR C 260 " --> pdb=" O ALA C 283 " (cutoff:3.500A) removed outlier: 7.732A pdb=" N ASN C 285 " --> pdb=" O TYR C 260 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N VAL C 262 " --> pdb=" O ASN C 285 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC2 Processing sheet with id=AC3, first strand: chain 'C' and resid 347 through 349 Processing sheet with id=AC4, first strand: chain 'C' and resid 461 through 471 Processing sheet with id=AC5, first strand: chain 'D' and resid 8 through 10 removed outlier: 7.469A pdb=" N PHE C 496 " --> pdb=" O PHE g 99 " (cutoff:3.500A) removed outlier: 8.207A pdb=" N VAL g 101 " --> pdb=" O PHE C 496 " (cutoff:3.500A) removed outlier: 6.761A pdb=" N GLU C 498 " --> pdb=" O VAL g 101 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'D' and resid 42 through 44 Processing sheet with id=AC7, first strand: chain 'D' and resid 160 through 164 removed outlier: 3.649A pdb=" N ASN D 164 " --> pdb=" O GLN D 169 " (cutoff:3.500A) removed outlier: 4.339A pdb=" N GLN D 169 " --> pdb=" O ASN D 164 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU D 172 " --> pdb=" O VAL D 95 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N VAL D 95 " --> pdb=" O LEU D 172 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N MET D 94 " --> pdb=" O VAL D 207 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'D' and resid 123 through 125 removed outlier: 4.231A pdb=" N ILE D 117 " --> pdb=" O ALA D 185 " (cutoff:3.500A) removed outlier: 3.842A pdb=" N ALA D 185 " --> pdb=" O ILE D 117 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'D' and resid 260 through 264 removed outlier: 6.489A pdb=" N TYR D 260 " --> pdb=" O ALA D 283 " (cutoff:3.500A) removed outlier: 7.576A pdb=" N ASN D 285 " --> pdb=" O TYR D 260 " (cutoff:3.500A) removed outlier: 6.684A pdb=" N VAL D 262 " --> pdb=" O ASN D 285 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC9 Processing sheet with id=AD1, first strand: chain 'D' and resid 347 through 348 removed outlier: 3.547A pdb=" N GLY D 348 " --> pdb=" O PHE D 359 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N PHE D 359 " --> pdb=" O GLY D 348 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD1 Processing sheet with id=AD2, first strand: chain 'D' and resid 461 through 471 removed outlier: 3.638A pdb=" N THR D 466 " --> pdb=" O ASN D 483 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'E' and resid 42 through 44 Processing sheet with id=AD4, first strand: chain 'E' and resid 160 through 164 removed outlier: 3.816A pdb=" N ASN E 164 " --> pdb=" O GLN E 169 " (cutoff:3.500A) removed outlier: 4.416A pdb=" N GLN E 169 " --> pdb=" O ASN E 164 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N MET E 94 " --> pdb=" O VAL E 207 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'E' and resid 124 through 125 removed outlier: 3.554A pdb=" N GLN E 124 " --> pdb=" O MET E 118 " (cutoff:3.500A) removed outlier: 4.034A pdb=" N ILE E 117 " --> pdb=" O ALA E 185 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'E' and resid 260 through 265 removed outlier: 6.529A pdb=" N TYR E 260 " --> pdb=" O ALA E 283 " (cutoff:3.500A) removed outlier: 7.709A pdb=" N ASN E 285 " --> pdb=" O TYR E 260 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N VAL E 262 " --> pdb=" O ASN E 285 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N LEU E 287 " --> pdb=" O VAL E 262 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N THR E 264 " --> pdb=" O LEU E 287 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD6 Processing sheet with id=AD7, first strand: chain 'E' and resid 347 through 350 removed outlier: 3.546A pdb=" N PHE E 359 " --> pdb=" O GLY E 348 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N LEU E 357 " --> pdb=" O THR E 350 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'E' and resid 461 through 471 Processing sheet with id=AD9, first strand: chain 'F' and resid 8 through 10 removed outlier: 3.607A pdb=" N ARG F 9 " --> pdb=" O VAL E 497 " (cutoff:3.500A) removed outlier: 7.503A pdb=" N PHE E 496 " --> pdb=" O PHE M 99 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'E' and resid 501 through 502 removed outlier: 7.033A pdb=" N VAL E 502 " --> pdb=" O VAL M 105 " (cutoff:3.500A) removed outlier: 6.483A pdb=" N LYS M 104 " --> pdb=" O GLU M 88 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N GLY M 86 " --> pdb=" O ILE M 106 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'F' and resid 42 through 44 Processing sheet with id=AE3, first strand: chain 'F' and resid 160 through 163 removed outlier: 3.528A pdb=" N THR F 160 " --> pdb=" O VAL F 173 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N LEU F 172 " --> pdb=" O VAL F 95 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N VAL F 95 " --> pdb=" O LEU F 172 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N MET F 94 " --> pdb=" O VAL F 207 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'F' and resid 123 through 125 removed outlier: 3.852A pdb=" N ILE F 117 " --> pdb=" O ALA F 185 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'F' and resid 260 through 264 removed outlier: 6.473A pdb=" N TYR F 260 " --> pdb=" O ALA F 283 " (cutoff:3.500A) removed outlier: 7.624A pdb=" N ASN F 285 " --> pdb=" O TYR F 260 " (cutoff:3.500A) removed outlier: 6.699A pdb=" N VAL F 262 " --> pdb=" O ASN F 285 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE5 Processing sheet with id=AE6, first strand: chain 'F' and resid 347 through 349 removed outlier: 3.545A pdb=" N GLY F 348 " --> pdb=" O PHE F 359 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N PHE F 359 " --> pdb=" O GLY F 348 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE6 Processing sheet with id=AE7, first strand: chain 'F' and resid 461 through 471 removed outlier: 3.508A pdb=" N ASN F 464 " --> pdb=" O THR F 485 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'F' and resid 501 through 502 removed outlier: 7.283A pdb=" N LYS W 104 " --> pdb=" O ILE W 87 " (cutoff:3.500A) removed outlier: 5.274A pdb=" N ILE W 87 " --> pdb=" O LYS W 104 " (cutoff:3.500A) removed outlier: 6.782A pdb=" N ILE W 106 " --> pdb=" O THR W 85 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'G' and resid 11 through 18 removed outlier: 3.511A pdb=" N TYR G 28 " --> pdb=" O ASN G 35 " (cutoff:3.500A) removed outlier: 7.164A pdb=" N MET G 34 " --> pdb=" O VAL G 49 " (cutoff:3.500A) removed outlier: 6.927A pdb=" N VAL G 49 " --> pdb=" O MET G 34 " (cutoff:3.500A) removed outlier: 7.258A pdb=" N ALA G 36 " --> pdb=" O HIS G 47 " (cutoff:3.500A) removed outlier: 5.328A pdb=" N HIS G 47 " --> pdb=" O ALA G 36 " (cutoff:3.500A) removed outlier: 7.074A pdb=" N ILE G 38 " --> pdb=" O VAL G 45 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'G' and resid 70 through 73 removed outlier: 3.692A pdb=" N VAL G 72 " --> pdb=" O PHE G 89 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N PHE G 89 " --> pdb=" O VAL G 72 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'H' and resid 5 through 6 Processing sheet with id=AF3, first strand: chain 'H' and resid 84 through 90 removed outlier: 6.914A pdb=" N ILE H 106 " --> pdb=" O THR H 85 " (cutoff:3.500A) removed outlier: 5.304A pdb=" N ILE H 87 " --> pdb=" O LYS H 104 " (cutoff:3.500A) removed outlier: 7.281A pdb=" N LYS H 104 " --> pdb=" O ILE H 87 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'I' and resid 23 through 25 removed outlier: 3.751A pdb=" N ILE I 11 " --> pdb=" O LEU I 25 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N GLY I 10 " --> pdb=" O THR I 105 " (cutoff:3.500A) removed outlier: 6.457A pdb=" N GLY I 117 " --> pdb=" O PHE I 143 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N PHE I 143 " --> pdb=" O GLY I 117 " (cutoff:3.500A) removed outlier: 6.593A pdb=" N ILE I 119 " --> pdb=" O PHE I 141 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N PHE I 141 " --> pdb=" O ILE I 119 " (cutoff:3.500A) removed outlier: 7.025A pdb=" N LYS I 121 " --> pdb=" O TYR I 139 " (cutoff:3.500A) removed outlier: 4.878A pdb=" N TYR I 139 " --> pdb=" O LYS I 121 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N ASN I 137 " --> pdb=" O VAL I 68 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'I' and resid 43 through 47 Processing sheet with id=AF6, first strand: chain 'J' and resid 101 through 104 removed outlier: 7.042A pdb=" N VAL J 101 " --> pdb=" O GLY J 169 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N GLY J 169 " --> pdb=" O VAL J 101 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N VAL J 103 " --> pdb=" O TRP J 167 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'J' and resid 109 through 110 removed outlier: 3.588A pdb=" N ASP J 130 " --> pdb=" O ARG J 110 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'J' and resid 142 through 144 Processing sheet with id=AF9, first strand: chain 'J' and resid 219 through 225 removed outlier: 3.787A pdb=" N SER J 221 " --> pdb=" O CYS J 249 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'J' and resid 375 through 382 removed outlier: 3.606A pdb=" N ASP J 312 " --> pdb=" O VAL J 381 " (cutoff:3.500A) removed outlier: 5.867A pdb=" N ILE J 309 " --> pdb=" O GLN J 404 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'J' and resid 375 through 382 removed outlier: 3.606A pdb=" N ASP J 312 " --> pdb=" O VAL J 381 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ARG J 413 " --> pdb=" O VAL J 315 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N VAL J 317 " --> pdb=" O ARG J 413 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'J' and resid 355 through 356 removed outlier: 3.671A pdb=" N LEU J 355 " --> pdb=" O TYR J 397 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'K' and resid 186 through 188 removed outlier: 3.628A pdb=" N GLU K 419 " --> pdb=" O LYS K 188 " (cutoff:3.500A) removed outlier: 6.941A pdb=" N ALA K 420 " --> pdb=" O PHE K 437 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'K' and resid 218 through 219 Processing sheet with id=AG6, first strand: chain 'K' and resid 229 through 231 removed outlier: 4.015A pdb=" N THR K 229 " --> pdb=" O THR K 248 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N THR K 248 " --> pdb=" O THR K 229 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N ILE K 371 " --> pdb=" O LYS K 278 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N LYS K 278 " --> pdb=" O ILE K 371 " (cutoff:3.500A) removed outlier: 6.362A pdb=" N GLY K 373 " --> pdb=" O PHE K 276 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N PHE K 276 " --> pdb=" O GLY K 373 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N GLN K 375 " --> pdb=" O SER K 274 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLU K 377 " --> pdb=" O THR K 272 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N TRP K 331 " --> pdb=" O ALA K 277 " (cutoff:3.500A) removed outlier: 6.717A pdb=" N THR K 336 " --> pdb=" O VAL K 319 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'K' and resid 229 through 231 removed outlier: 4.015A pdb=" N THR K 229 " --> pdb=" O THR K 248 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N THR K 248 " --> pdb=" O THR K 229 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N ILE K 371 " --> pdb=" O LYS K 278 " (cutoff:3.500A) removed outlier: 7.207A pdb=" N LYS K 278 " --> pdb=" O ILE K 371 " (cutoff:3.500A) removed outlier: 6.362A pdb=" N GLY K 373 " --> pdb=" O PHE K 276 " (cutoff:3.500A) removed outlier: 4.259A pdb=" N PHE K 276 " --> pdb=" O GLY K 373 " (cutoff:3.500A) removed outlier: 3.928A pdb=" N GLN K 375 " --> pdb=" O SER K 274 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N GLU K 377 " --> pdb=" O THR K 272 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N TRP K 331 " --> pdb=" O ALA K 277 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG K 332 " --> pdb=" O ILE K 324 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'K' and resid 308 through 311 removed outlier: 6.573A pdb=" N VAL K 300 " --> pdb=" O ILE K 309 " (cutoff:3.500A) removed outlier: 4.270A pdb=" N ASP K 311 " --> pdb=" O ASP K 298 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N ASP K 298 " --> pdb=" O ASP K 311 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'K' and resid 398 through 399 removed outlier: 3.619A pdb=" N VAL K 399 " --> pdb=" O LYS K 409 " (cutoff:3.500A) removed outlier: 3.725A pdb=" N LYS K 409 " --> pdb=" O VAL K 399 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG9 Processing sheet with id=AH1, first strand: chain 'K' and resid 425 through 426 Processing sheet with id=AH2, first strand: chain 'K' and resid 464 through 465 Processing sheet with id=AH3, first strand: chain 'L' and resid 11 through 18 removed outlier: 6.807A pdb=" N MET L 34 " --> pdb=" O VAL L 49 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N VAL L 49 " --> pdb=" O MET L 34 " (cutoff:3.500A) removed outlier: 7.014A pdb=" N ALA L 36 " --> pdb=" O HIS L 47 " (cutoff:3.500A) removed outlier: 5.143A pdb=" N HIS L 47 " --> pdb=" O ALA L 36 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N ILE L 38 " --> pdb=" O VAL L 45 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'L' and resid 70 through 73 removed outlier: 3.500A pdb=" N VAL L 72 " --> pdb=" O PHE L 89 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'M' and resid 5 through 6 Processing sheet with id=AH6, first strand: chain 'N' and resid 23 through 25 removed outlier: 3.585A pdb=" N ILE N 11 " --> pdb=" O LEU N 25 " (cutoff:3.500A) removed outlier: 3.594A pdb=" N GLY N 10 " --> pdb=" O THR N 105 " (cutoff:3.500A) removed outlier: 3.977A pdb=" N GLY N 117 " --> pdb=" O THR N 100 " (cutoff:3.500A) removed outlier: 6.975A pdb=" N LEU N 102 " --> pdb=" O SER N 115 " (cutoff:3.500A) removed outlier: 5.396A pdb=" N SER N 115 " --> pdb=" O LEU N 102 " (cutoff:3.500A) removed outlier: 7.314A pdb=" N ALA N 104 " --> pdb=" O VAL N 113 " (cutoff:3.500A) removed outlier: 5.595A pdb=" N VAL N 113 " --> pdb=" O ALA N 104 " (cutoff:3.500A) removed outlier: 7.066A pdb=" N ASN N 116 " --> pdb=" O GLY N 144 " (cutoff:3.500A) removed outlier: 6.775A pdb=" N THR N 140 " --> pdb=" O LEU N 120 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'N' and resid 43 through 47 Processing sheet with id=AH8, first strand: chain 'O' and resid 103 through 104 removed outlier: 3.737A pdb=" N VAL O 103 " --> pdb=" O TRP O 167 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'O' and resid 109 through 110 removed outlier: 3.636A pdb=" N ASP O 130 " --> pdb=" O ARG O 110 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'O' and resid 142 through 144 removed outlier: 3.531A pdb=" N GLY O 122 " --> pdb=" O GLN O 118 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N GLN O 118 " --> pdb=" O GLY O 122 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'O' and resid 219 through 225 removed outlier: 3.800A pdb=" N SER O 221 " --> pdb=" O CYS O 249 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'O' and resid 282 through 283 Processing sheet with id=AI4, first strand: chain 'O' and resid 372 through 382 removed outlier: 6.118A pdb=" N ILE O 373 " --> pdb=" O GLN O 320 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N GLN O 320 " --> pdb=" O ILE O 373 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N ASP O 312 " --> pdb=" O VAL O 381 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ARG O 413 " --> pdb=" O VAL O 315 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N VAL O 317 " --> pdb=" O ARG O 413 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'O' and resid 355 through 356 removed outlier: 3.956A pdb=" N LEU O 355 " --> pdb=" O TYR O 397 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'P' and resid 192 through 196 removed outlier: 3.817A pdb=" N ASP P 189 " --> pdb=" O GLY P 192 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N VAL P 185 " --> pdb=" O LEU P 196 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N GLU P 419 " --> pdb=" O LYS P 188 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'P' and resid 218 through 219 Processing sheet with id=AI8, first strand: chain 'P' and resid 229 through 231 removed outlier: 4.002A pdb=" N THR P 229 " --> pdb=" O THR P 248 " (cutoff:3.500A) removed outlier: 5.734A pdb=" N ILE P 371 " --> pdb=" O LYS P 278 " (cutoff:3.500A) removed outlier: 7.235A pdb=" N LYS P 278 " --> pdb=" O ILE P 371 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N GLY P 373 " --> pdb=" O PHE P 276 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N PHE P 276 " --> pdb=" O GLY P 373 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N GLN P 375 " --> pdb=" O SER P 274 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU P 335 " --> pdb=" O PHE P 273 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N PHE P 275 " --> pdb=" O CYS P 333 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N TRP P 331 " --> pdb=" O ALA P 277 " (cutoff:3.500A) removed outlier: 6.541A pdb=" N ARG P 332 " --> pdb=" O MET P 323 " (cutoff:3.500A) removed outlier: 4.517A pdb=" N MET P 323 " --> pdb=" O ARG P 332 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N VAL P 334 " --> pdb=" O ALA P 321 " (cutoff:3.500A) removed outlier: 4.518A pdb=" N ALA P 321 " --> pdb=" O VAL P 334 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N THR P 336 " --> pdb=" O VAL P 319 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'P' and resid 308 through 311 removed outlier: 6.145A pdb=" N VAL P 308 " --> pdb=" O ASP P 302 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N ASP P 302 " --> pdb=" O VAL P 308 " (cutoff:3.500A) removed outlier: 3.923A pdb=" N SER P 310 " --> pdb=" O VAL P 300 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ALA P 350 " --> pdb=" O ALA P 286 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'P' and resid 398 through 399 removed outlier: 3.811A pdb=" N VAL P 408 " --> pdb=" O PHE P 447 " (cutoff:3.500A) removed outlier: 3.502A pdb=" N PHE P 447 " --> pdb=" O VAL P 408 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'P' and resid 425 through 426 Processing sheet with id=AJ3, first strand: chain 'P' and resid 464 through 466 Processing sheet with id=AJ4, first strand: chain 'Q' and resid 11 through 18 removed outlier: 7.154A pdb=" N ILE Q 38 " --> pdb=" O HIS Q 47 " (cutoff:3.500A) removed outlier: 5.611A pdb=" N HIS Q 47 " --> pdb=" O ILE Q 38 " (cutoff:3.500A) removed outlier: 7.849A pdb=" N ARG Q 40 " --> pdb=" O VAL Q 45 " (cutoff:3.500A) removed outlier: 6.165A pdb=" N VAL Q 45 " --> pdb=" O ARG Q 40 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'Q' and resid 70 through 73 removed outlier: 3.528A pdb=" N VAL Q 72 " --> pdb=" O PHE Q 89 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'R' and resid 5 through 6 Processing sheet with id=AJ7, first strand: chain 'R' and resid 84 through 90 removed outlier: 3.606A pdb=" N GLY R 86 " --> pdb=" O ILE R 106 " (cutoff:3.500A) removed outlier: 6.548A pdb=" N LYS R 104 " --> pdb=" O GLU R 88 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'S' and resid 23 through 25 removed outlier: 3.684A pdb=" N ILE S 11 " --> pdb=" O LEU S 25 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N GLY S 10 " --> pdb=" O THR S 105 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'S' and resid 35 through 37 removed outlier: 6.507A pdb=" N THR S 140 " --> pdb=" O LEU S 120 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'S' and resid 43 through 47 removed outlier: 3.552A pdb=" N GLY S 44 " --> pdb=" O PHE S 56 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'T' and resid 101 through 104 removed outlier: 4.019A pdb=" N VAL T 101 " --> pdb=" O ALA T 170 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N VAL T 103 " --> pdb=" O SER T 168 " (cutoff:3.500A) removed outlier: 4.694A pdb=" N SER T 168 " --> pdb=" O VAL T 103 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'T' and resid 109 through 110 removed outlier: 3.804A pdb=" N ASP T 130 " --> pdb=" O ARG T 110 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'T' and resid 142 through 144 Processing sheet with id=AK5, first strand: chain 'T' and resid 219 through 225 removed outlier: 3.901A pdb=" N SER T 221 " --> pdb=" O CYS T 249 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'T' and resid 372 through 382 removed outlier: 5.808A pdb=" N ILE T 373 " --> pdb=" O GLN T 320 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N GLN T 320 " --> pdb=" O ILE T 373 " (cutoff:3.500A) removed outlier: 5.938A pdb=" N ILE T 309 " --> pdb=" O GLN T 404 " (cutoff:3.500A) removed outlier: 7.657A pdb=" N THR T 406 " --> pdb=" O ILE T 309 " (cutoff:3.500A) removed outlier: 6.471A pdb=" N TYR T 311 " --> pdb=" O THR T 406 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'T' and resid 372 through 382 removed outlier: 5.808A pdb=" N ILE T 373 " --> pdb=" O GLN T 320 " (cutoff:3.500A) removed outlier: 6.769A pdb=" N GLN T 320 " --> pdb=" O ILE T 373 " (cutoff:3.500A) removed outlier: 3.843A pdb=" N ARG T 413 " --> pdb=" O VAL T 315 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N VAL T 317 " --> pdb=" O ARG T 413 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'T' and resid 355 through 356 removed outlier: 3.833A pdb=" N LEU T 355 " --> pdb=" O TYR T 397 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'U' and resid 194 through 196 removed outlier: 3.749A pdb=" N VAL U 185 " --> pdb=" O LEU U 196 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N GLU U 419 " --> pdb=" O LYS U 188 " (cutoff:3.500A) removed outlier: 7.432A pdb=" N ALA U 420 " --> pdb=" O PHE U 437 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N PHE U 437 " --> pdb=" O ALA U 420 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ALA U 435 " --> pdb=" O TRP U 422 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'U' and resid 218 through 219 Processing sheet with id=AL2, first strand: chain 'U' and resid 230 through 232 removed outlier: 3.891A pdb=" N GLU U 231 " --> pdb=" O LYS U 246 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N VAL U 369 " --> pdb=" O GLY U 280 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N GLY U 280 " --> pdb=" O VAL U 369 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N ILE U 371 " --> pdb=" O LYS U 278 " (cutoff:3.500A) removed outlier: 6.204A pdb=" N LYS U 278 " --> pdb=" O ILE U 371 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N GLY U 373 " --> pdb=" O PHE U 276 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N PHE U 276 " --> pdb=" O GLY U 373 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLU U 377 " --> pdb=" O THR U 272 " (cutoff:3.500A) removed outlier: 3.819A pdb=" N SER U 320 " --> pdb=" O THR U 336 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'U' and resid 230 through 232 removed outlier: 3.891A pdb=" N GLU U 231 " --> pdb=" O LYS U 246 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N VAL U 369 " --> pdb=" O GLY U 280 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N GLY U 280 " --> pdb=" O VAL U 369 " (cutoff:3.500A) removed outlier: 5.978A pdb=" N ILE U 371 " --> pdb=" O LYS U 278 " (cutoff:3.500A) removed outlier: 6.204A pdb=" N LYS U 278 " --> pdb=" O ILE U 371 " (cutoff:3.500A) removed outlier: 5.132A pdb=" N GLY U 373 " --> pdb=" O PHE U 276 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N PHE U 276 " --> pdb=" O GLY U 373 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLU U 377 " --> pdb=" O THR U 272 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ARG U 332 " --> pdb=" O ILE U 324 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'U' and resid 308 through 312 removed outlier: 6.281A pdb=" N VAL U 308 " --> pdb=" O ASP U 302 " (cutoff:3.500A) removed outlier: 6.798A pdb=" N ASP U 302 " --> pdb=" O VAL U 308 " (cutoff:3.500A) removed outlier: 3.926A pdb=" N SER U 310 " --> pdb=" O VAL U 300 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASP U 298 " --> pdb=" O GLN U 312 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N ALA U 286 " --> pdb=" O ALA U 350 " (cutoff:3.500A) removed outlier: 3.645A pdb=" N ALA U 350 " --> pdb=" O ALA U 286 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'U' and resid 398 through 400 removed outlier: 3.622A pdb=" N VAL U 399 " --> pdb=" O LYS U 409 " (cutoff:3.500A) removed outlier: 3.676A pdb=" N LYS U 409 " --> pdb=" O VAL U 399 " (cutoff:3.500A) removed outlier: 4.145A pdb=" N VAL U 408 " --> pdb=" O PHE U 447 " (cutoff:3.500A) removed outlier: 3.959A pdb=" N PHE U 447 " --> pdb=" O VAL U 408 " (cutoff:3.500A) No H-bonds generated for sheet with id=AL5 Processing sheet with id=AL6, first strand: chain 'U' and resid 425 through 426 Processing sheet with id=AL7, first strand: chain 'U' and resid 464 through 465 Processing sheet with id=AL8, first strand: chain 'V' and resid 11 through 18 removed outlier: 7.005A pdb=" N MET V 34 " --> pdb=" O VAL V 49 " (cutoff:3.500A) removed outlier: 6.690A pdb=" N VAL V 49 " --> pdb=" O MET V 34 " (cutoff:3.500A) removed outlier: 7.125A pdb=" N ALA V 36 " --> pdb=" O HIS V 47 " (cutoff:3.500A) removed outlier: 5.223A pdb=" N HIS V 47 " --> pdb=" O ALA V 36 " (cutoff:3.500A) removed outlier: 7.138A pdb=" N ILE V 38 " --> pdb=" O VAL V 45 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'V' and resid 70 through 73 Processing sheet with id=AM1, first strand: chain 'W' and resid 5 through 6 Processing sheet with id=AM2, first strand: chain 'X' and resid 23 through 25 removed outlier: 3.546A pdb=" N ILE X 11 " --> pdb=" O LEU X 25 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N GLY X 117 " --> pdb=" O THR X 100 " (cutoff:3.500A) removed outlier: 7.044A pdb=" N LEU X 102 " --> pdb=" O SER X 115 " (cutoff:3.500A) removed outlier: 5.352A pdb=" N SER X 115 " --> pdb=" O LEU X 102 " (cutoff:3.500A) removed outlier: 7.255A pdb=" N ALA X 104 " --> pdb=" O VAL X 113 " (cutoff:3.500A) removed outlier: 5.661A pdb=" N VAL X 113 " --> pdb=" O ALA X 104 " (cutoff:3.500A) removed outlier: 7.120A pdb=" N ASN X 116 " --> pdb=" O GLY X 144 " (cutoff:3.500A) removed outlier: 6.792A pdb=" N THR X 140 " --> pdb=" O LEU X 120 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N VAL X 64 " --> pdb=" O PHE X 141 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'X' and resid 43 through 47 Processing sheet with id=AM4, first strand: chain 'Y' and resid 101 through 104 removed outlier: 3.517A pdb=" N VAL Y 101 " --> pdb=" O ALA Y 170 " (cutoff:3.500A) removed outlier: 4.371A pdb=" N VAL Y 103 " --> pdb=" O SER Y 168 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N SER Y 168 " --> pdb=" O VAL Y 103 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'Y' and resid 109 through 110 removed outlier: 3.972A pdb=" N ASP Y 130 " --> pdb=" O ARG Y 110 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'Y' and resid 142 through 144 removed outlier: 6.476A pdb=" N SER Y 115 " --> pdb=" O ILE Y 160 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'Y' and resid 219 through 225 removed outlier: 3.849A pdb=" N SER Y 221 " --> pdb=" O CYS Y 249 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'Y' and resid 373 through 382 removed outlier: 3.610A pdb=" N ASP Y 312 " --> pdb=" O VAL Y 381 " (cutoff:3.500A) removed outlier: 7.783A pdb=" N ARG Y 413 " --> pdb=" O GLY Y 313 " (cutoff:3.500A) removed outlier: 6.101A pdb=" N VAL Y 315 " --> pdb=" O ARG Y 413 " (cutoff:3.500A) removed outlier: 7.902A pdb=" N THR Y 415 " --> pdb=" O VAL Y 315 " (cutoff:3.500A) removed outlier: 6.724A pdb=" N VAL Y 317 " --> pdb=" O THR Y 415 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'Y' and resid 355 through 356 removed outlier: 3.728A pdb=" N LEU Y 355 " --> pdb=" O TYR Y 397 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'Z' and resid 194 through 196 removed outlier: 3.817A pdb=" N VAL Z 194 " --> pdb=" O ARG Z 187 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ARG Z 187 " --> pdb=" O VAL Z 194 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N VAL Z 185 " --> pdb=" O LEU Z 196 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N ASN Z 182 " --> pdb=" O ASP Z 425 " (cutoff:3.500A) removed outlier: 4.947A pdb=" N ASP Z 425 " --> pdb=" O ASN Z 182 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N THR Z 423 " --> pdb=" O ALA Z 184 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N TRP Z 426 " --> pdb=" O GLY Z 429 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'Z' and resid 194 through 196 removed outlier: 3.817A pdb=" N VAL Z 194 " --> pdb=" O ARG Z 187 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N ARG Z 187 " --> pdb=" O VAL Z 194 " (cutoff:3.500A) removed outlier: 4.580A pdb=" N VAL Z 185 " --> pdb=" O LEU Z 196 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N ASN Z 182 " --> pdb=" O ASP Z 425 " (cutoff:3.500A) removed outlier: 4.947A pdb=" N ASP Z 425 " --> pdb=" O ASN Z 182 " (cutoff:3.500A) removed outlier: 3.807A pdb=" N THR Z 423 " --> pdb=" O ALA Z 184 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N VAL Z 418 " --> pdb=" O GLY Z 440 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N ALA Z 420 " --> pdb=" O ALA Z 438 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N ALA Z 438 " --> pdb=" O ALA Z 420 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'Z' and resid 218 through 219 removed outlier: 3.695A pdb=" N TYR Z 256 " --> pdb=" O VAL Z 219 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'Z' and resid 229 through 231 removed outlier: 4.042A pdb=" N THR Z 229 " --> pdb=" O THR Z 248 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N THR Z 248 " --> pdb=" O THR Z 229 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'Z' and resid 323 through 326 removed outlier: 4.004A pdb=" N TRP Z 330 " --> pdb=" O LEU Z 326 " (cutoff:3.500A) removed outlier: 3.801A pdb=" N CYS Z 333 " --> pdb=" O PHE Z 275 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N PHE Z 275 " --> pdb=" O CYS Z 333 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N GLN Z 375 " --> pdb=" O SER Z 274 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'Z' and resid 308 through 311 removed outlier: 6.426A pdb=" N VAL Z 300 " --> pdb=" O ILE Z 309 " (cutoff:3.500A) removed outlier: 4.338A pdb=" N ASP Z 311 " --> pdb=" O ASP Z 298 " (cutoff:3.500A) removed outlier: 6.995A pdb=" N ASP Z 298 " --> pdb=" O ASP Z 311 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N ALA Z 286 " --> pdb=" O ALA Z 350 " (cutoff:3.500A) Processing sheet with id=AN7, first strand: chain 'Z' and resid 398 through 402 removed outlier: 5.423A pdb=" N LEU Z 400 " --> pdb=" O LYS Z 409 " (cutoff:3.500A) removed outlier: 6.719A pdb=" N LYS Z 409 " --> pdb=" O LEU Z 400 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N ASN Z 402 " --> pdb=" O THR Z 407 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N VAL Z 408 " --> pdb=" O PHE Z 447 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N PHE Z 447 " --> pdb=" O VAL Z 408 " (cutoff:3.500A) Processing sheet with id=AN8, first strand: chain 'Z' and resid 464 through 466 removed outlier: 3.835A pdb=" N LEU Z 465 " --> pdb=" O ASP Z 498 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N LYS Z 500 " --> pdb=" O LEU Z 465 " (cutoff:3.500A) No H-bonds generated for sheet with id=AN8 Processing sheet with id=AN9, first strand: chain 'a' and resid 11 through 18 removed outlier: 6.817A pdb=" N MET a 34 " --> pdb=" O VAL a 49 " (cutoff:3.500A) removed outlier: 6.662A pdb=" N VAL a 49 " --> pdb=" O MET a 34 " (cutoff:3.500A) removed outlier: 7.114A pdb=" N ALA a 36 " --> pdb=" O HIS a 47 " (cutoff:3.500A) removed outlier: 5.341A pdb=" N HIS a 47 " --> pdb=" O ALA a 36 " (cutoff:3.500A) removed outlier: 7.142A pdb=" N ILE a 38 " --> pdb=" O VAL a 45 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'a' and resid 70 through 73 Processing sheet with id=AO2, first strand: chain 'b' and resid 5 through 6 Processing sheet with id=AO3, first strand: chain 'c' and resid 23 through 25 removed outlier: 3.569A pdb=" N ILE c 11 " --> pdb=" O LEU c 25 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N GLY c 10 " --> pdb=" O THR c 105 " (cutoff:3.500A) removed outlier: 7.541A pdb=" N LEU c 114 " --> pdb=" O TYR c 146 " (cutoff:3.500A) removed outlier: 7.470A pdb=" N TYR c 146 " --> pdb=" O LEU c 114 " (cutoff:3.500A) removed outlier: 7.102A pdb=" N ASN c 116 " --> pdb=" O GLY c 144 " (cutoff:3.500A) removed outlier: 6.738A pdb=" N THR c 140 " --> pdb=" O LEU c 120 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'c' and resid 43 through 47 Processing sheet with id=AO5, first strand: chain 'd' and resid 7 through 8 Processing sheet with id=AO6, first strand: chain 'd' and resid 103 through 104 removed outlier: 3.582A pdb=" N VAL d 103 " --> pdb=" O TRP d 167 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'd' and resid 109 through 110 removed outlier: 3.721A pdb=" N ASP d 130 " --> pdb=" O ARG d 110 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'd' and resid 142 through 144 removed outlier: 3.553A pdb=" N GLY d 122 " --> pdb=" O GLN d 118 " (cutoff:3.500A) removed outlier: 3.504A pdb=" N GLN d 118 " --> pdb=" O GLY d 122 " (cutoff:3.500A) Processing sheet with id=AO9, first strand: chain 'd' and resid 219 through 225 removed outlier: 3.821A pdb=" N SER d 221 " --> pdb=" O CYS d 249 " (cutoff:3.500A) Processing sheet with id=AP1, first strand: chain 'd' and resid 282 through 283 Processing sheet with id=AP2, first strand: chain 'd' and resid 373 through 382 removed outlier: 3.633A pdb=" N ASP d 312 " --> pdb=" O VAL d 381 " (cutoff:3.500A) removed outlier: 7.987A pdb=" N ARG d 413 " --> pdb=" O GLY d 313 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N VAL d 315 " --> pdb=" O ARG d 413 " (cutoff:3.500A) removed outlier: 8.084A pdb=" N THR d 415 " --> pdb=" O VAL d 315 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N VAL d 317 " --> pdb=" O THR d 415 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'd' and resid 355 through 356 removed outlier: 3.885A pdb=" N LEU d 355 " --> pdb=" O TYR d 397 " (cutoff:3.500A) Processing sheet with id=AP4, first strand: chain 'e' and resid 192 through 195 removed outlier: 3.681A pdb=" N ASP e 189 " --> pdb=" O GLY e 192 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N ASN e 182 " --> pdb=" O ASP e 425 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N ASP e 425 " --> pdb=" O ASN e 182 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N THR e 423 " --> pdb=" O ALA e 184 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N GLU e 419 " --> pdb=" O LYS e 188 " (cutoff:3.500A) Processing sheet with id=AP5, first strand: chain 'e' and resid 192 through 195 removed outlier: 3.681A pdb=" N ASP e 189 " --> pdb=" O GLY e 192 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N ASN e 182 " --> pdb=" O ASP e 425 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N ASP e 425 " --> pdb=" O ASN e 182 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N THR e 423 " --> pdb=" O ALA e 184 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N GLU e 419 " --> pdb=" O LYS e 188 " (cutoff:3.500A) removed outlier: 7.262A pdb=" N ALA e 420 " --> pdb=" O PHE e 437 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'e' and resid 218 through 219 Processing sheet with id=AP7, first strand: chain 'e' and resid 229 through 231 removed outlier: 3.992A pdb=" N THR e 229 " --> pdb=" O THR e 248 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N THR e 248 " --> pdb=" O THR e 229 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU e 247 " --> pdb=" O VAL e 369 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL e 369 " --> pdb=" O LEU e 247 " (cutoff:3.500A) removed outlier: 5.711A pdb=" N ILE e 371 " --> pdb=" O LYS e 278 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N LYS e 278 " --> pdb=" O ILE e 371 " (cutoff:3.500A) removed outlier: 5.549A pdb=" N GLY e 373 " --> pdb=" O PHE e 276 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N PHE e 276 " --> pdb=" O GLY e 373 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N GLU e 377 " --> pdb=" O THR e 272 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ALA e 277 " --> pdb=" O TRP e 331 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N TRP e 331 " --> pdb=" O ALA e 277 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N SER e 320 " --> pdb=" O THR e 336 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'e' and resid 229 through 231 removed outlier: 3.992A pdb=" N THR e 229 " --> pdb=" O THR e 248 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N THR e 248 " --> pdb=" O THR e 229 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N LEU e 247 " --> pdb=" O VAL e 369 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N VAL e 369 " --> pdb=" O LEU e 247 " (cutoff:3.500A) removed outlier: 5.711A pdb=" N ILE e 371 " --> pdb=" O LYS e 278 " (cutoff:3.500A) removed outlier: 6.804A pdb=" N LYS e 278 " --> pdb=" O ILE e 371 " (cutoff:3.500A) removed outlier: 5.549A pdb=" N GLY e 373 " --> pdb=" O PHE e 276 " (cutoff:3.500A) removed outlier: 3.912A pdb=" N PHE e 276 " --> pdb=" O GLY e 373 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N GLU e 377 " --> pdb=" O THR e 272 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N ALA e 277 " --> pdb=" O TRP e 331 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N TRP e 331 " --> pdb=" O ALA e 277 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'e' and resid 308 through 311 removed outlier: 6.199A pdb=" N VAL e 300 " --> pdb=" O ILE e 309 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N ASP e 311 " --> pdb=" O ASP e 298 " (cutoff:3.500A) removed outlier: 6.843A pdb=" N ASP e 298 " --> pdb=" O ASP e 311 " (cutoff:3.500A) Processing sheet with id=AQ1, first strand: chain 'e' and resid 398 through 399 removed outlier: 3.888A pdb=" N VAL e 399 " --> pdb=" O LYS e 409 " (cutoff:3.500A) removed outlier: 3.964A pdb=" N LYS e 409 " --> pdb=" O VAL e 399 " (cutoff:3.500A) No H-bonds generated for sheet with id=AQ1 Processing sheet with id=AQ2, first strand: chain 'e' and resid 464 through 465 Processing sheet with id=AQ3, first strand: chain 'f' and resid 11 through 18 removed outlier: 7.220A pdb=" N ILE f 38 " --> pdb=" O HIS f 47 " (cutoff:3.500A) removed outlier: 5.677A pdb=" N HIS f 47 " --> pdb=" O ILE f 38 " (cutoff:3.500A) removed outlier: 7.844A pdb=" N ARG f 40 " --> pdb=" O VAL f 45 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N VAL f 45 " --> pdb=" O ARG f 40 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'f' and resid 70 through 73 Processing sheet with id=AQ5, first strand: chain 'g' and resid 5 through 6 removed outlier: 3.638A pdb=" N THR g 5 " --> pdb=" O LEU g 25 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'g' and resid 84 through 90 removed outlier: 3.794A pdb=" N GLY g 86 " --> pdb=" O ILE g 106 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N LYS g 104 " --> pdb=" O GLU g 88 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'h' and resid 23 through 25 removed outlier: 3.554A pdb=" N ILE h 11 " --> pdb=" O LEU h 25 " (cutoff:3.500A) removed outlier: 7.231A pdb=" N ASN h 116 " --> pdb=" O GLY h 144 " (cutoff:3.500A) removed outlier: 6.854A pdb=" N THR h 140 " --> pdb=" O LEU h 120 " (cutoff:3.500A) Processing sheet with id=AQ8, first strand: chain 'h' and resid 43 through 47 Processing sheet with id=AQ9, first strand: chain 'i' and resid 101 through 104 removed outlier: 7.384A pdb=" N VAL i 101 " --> pdb=" O GLY i 169 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N GLY i 169 " --> pdb=" O VAL i 101 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N VAL i 103 " --> pdb=" O TRP i 167 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'i' and resid 109 through 110 removed outlier: 3.752A pdb=" N ASP i 130 " --> pdb=" O ARG i 110 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain 'i' and resid 142 through 144 Processing sheet with id=AR3, first strand: chain 'i' and resid 219 through 225 removed outlier: 3.947A pdb=" N SER i 221 " --> pdb=" O CYS i 249 " (cutoff:3.500A) Processing sheet with id=AR4, first strand: chain 'i' and resid 372 through 382 removed outlier: 5.982A pdb=" N ILE i 373 " --> pdb=" O GLN i 320 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N GLN i 320 " --> pdb=" O ILE i 373 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP i 312 " --> pdb=" O VAL i 381 " (cutoff:3.500A) removed outlier: 5.445A pdb=" N ILE i 309 " --> pdb=" O GLN i 404 " (cutoff:3.500A) removed outlier: 6.934A pdb=" N THR i 406 " --> pdb=" O ILE i 309 " (cutoff:3.500A) removed outlier: 6.212A pdb=" N TYR i 311 " --> pdb=" O THR i 406 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain 'i' and resid 372 through 382 removed outlier: 5.982A pdb=" N ILE i 373 " --> pdb=" O GLN i 320 " (cutoff:3.500A) removed outlier: 6.793A pdb=" N GLN i 320 " --> pdb=" O ILE i 373 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N ASP i 312 " --> pdb=" O VAL i 381 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N ARG i 413 " --> pdb=" O VAL i 315 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N VAL i 317 " --> pdb=" O ARG i 413 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'i' and resid 355 through 356 removed outlier: 3.703A pdb=" N LEU i 355 " --> pdb=" O TYR i 397 " (cutoff:3.500A) Processing sheet with id=AR7, first strand: chain 'j' and resid 194 through 195 removed outlier: 3.999A pdb=" N VAL j 194 " --> pdb=" O ARG j 187 " (cutoff:3.500A) removed outlier: 3.756A pdb=" N GLU j 419 " --> pdb=" O LYS j 188 " (cutoff:3.500A) removed outlier: 3.644A pdb=" N ALA j 420 " --> pdb=" O ALA j 438 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N ALA j 438 " --> pdb=" O ALA j 420 " (cutoff:3.500A) removed outlier: 6.713A pdb=" N TRP j 422 " --> pdb=" O ARG j 436 " (cutoff:3.500A) removed outlier: 6.095A pdb=" N ARG j 436 " --> pdb=" O TRP j 422 " (cutoff:3.500A) Processing sheet with id=AR8, first strand: chain 'j' and resid 218 through 219 removed outlier: 3.793A pdb=" N VAL j 257 " --> pdb=" O VAL j 349 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N VAL j 349 " --> pdb=" O VAL j 257 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ALA j 352 " --> pdb=" O PHE j 284 " (cutoff:3.500A) removed outlier: 4.680A pdb=" N PHE j 284 " --> pdb=" O ALA j 352 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N ILE j 285 " --> pdb=" O PHE j 301 " (cutoff:3.500A) removed outlier: 6.867A pdb=" N ASP j 298 " --> pdb=" O ASP j 311 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N ASP j 311 " --> pdb=" O ASP j 298 " (cutoff:3.500A) removed outlier: 6.776A pdb=" N VAL j 300 " --> pdb=" O ILE j 309 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'j' and resid 229 through 232 removed outlier: 3.829A pdb=" N THR j 229 " --> pdb=" O THR j 248 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N THR j 248 " --> pdb=" O THR j 229 " (cutoff:3.500A) removed outlier: 5.767A pdb=" N ILE j 371 " --> pdb=" O LYS j 278 " (cutoff:3.500A) removed outlier: 6.952A pdb=" N LYS j 278 " --> pdb=" O ILE j 371 " (cutoff:3.500A) removed outlier: 5.378A pdb=" N GLY j 373 " --> pdb=" O PHE j 276 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N PHE j 276 " --> pdb=" O GLY j 373 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N GLN j 375 " --> pdb=" O SER j 274 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N PHE j 275 " --> pdb=" O CYS j 333 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N ALA j 277 " --> pdb=" O TRP j 331 " (cutoff:3.500A) removed outlier: 3.936A pdb=" N TRP j 331 " --> pdb=" O ALA j 277 " (cutoff:3.500A) removed outlier: 6.903A pdb=" N ARG j 332 " --> pdb=" O MET j 323 " (cutoff:3.500A) removed outlier: 4.717A pdb=" N MET j 323 " --> pdb=" O ARG j 332 " (cutoff:3.500A) removed outlier: 6.954A pdb=" N VAL j 334 " --> pdb=" O ALA j 321 " (cutoff:3.500A) removed outlier: 4.557A pdb=" N ALA j 321 " --> pdb=" O VAL j 334 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N THR j 336 " --> pdb=" O VAL j 319 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'j' and resid 407 through 409 removed outlier: 3.876A pdb=" N VAL j 408 " --> pdb=" O PHE j 447 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain 'j' and resid 425 through 426 removed outlier: 3.612A pdb=" N TRP j 426 " --> pdb=" O GLY j 429 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain 'j' and resid 464 through 465 2688 hydrogen bonds defined for protein. 7500 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: 39.79 Time building geometry restraints manager: 26.78 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.15 - 1.28: 13705 1.28 - 1.41: 20318 1.41 - 1.55: 47539 1.55 - 1.68: 44 1.68 - 1.82: 516 Bond restraints: 82122 Sorted by residual: bond pdb=" CG PRO P 452 " pdb=" CD PRO P 452 " ideal model delta sigma weight residual 1.503 1.146 0.357 3.40e-02 8.65e+02 1.10e+02 bond pdb=" N PRO P 452 " pdb=" CD PRO P 452 " ideal model delta sigma weight residual 1.473 1.515 -0.042 1.40e-02 5.10e+03 8.83e+00 bond pdb=" CB PRO j 264 " pdb=" CG PRO j 264 " ideal model delta sigma weight residual 1.506 1.608 -0.102 3.90e-02 6.57e+02 6.78e+00 bond pdb=" CG PRO j 452 " pdb=" CD PRO j 452 " ideal model delta sigma weight residual 1.503 1.426 0.077 3.40e-02 8.65e+02 5.12e+00 bond pdb=" CB PRO P 264 " pdb=" CG PRO P 264 " ideal model delta sigma weight residual 1.506 1.588 -0.082 3.90e-02 6.57e+02 4.38e+00 ... (remaining 82117 not shown) Histogram of bond angle deviations from ideal: 82.65 - 92.96: 3 92.96 - 103.27: 872 103.27 - 113.58: 46741 113.58 - 123.90: 62563 123.90 - 134.21: 1895 Bond angle restraints: 112074 Sorted by residual: angle pdb=" N PRO P 452 " pdb=" CD PRO P 452 " pdb=" CG PRO P 452 " ideal model delta sigma weight residual 103.20 82.65 20.55 1.50e+00 4.44e-01 1.88e+02 angle pdb=" CA PRO P 452 " pdb=" CB PRO P 452 " pdb=" CG PRO P 452 " ideal model delta sigma weight residual 104.50 90.52 13.98 1.90e+00 2.77e-01 5.42e+01 angle pdb=" N VAL Y 238 " pdb=" CA VAL Y 238 " pdb=" C VAL Y 238 " ideal model delta sigma weight residual 113.20 106.34 6.86 9.60e-01 1.09e+00 5.11e+01 angle pdb=" N PRO U 264 " pdb=" CD PRO U 264 " pdb=" CG PRO U 264 " ideal model delta sigma weight residual 103.80 95.62 8.18 1.20e+00 6.94e-01 4.64e+01 angle pdb=" CA PRO P 452 " pdb=" N PRO P 452 " pdb=" CD PRO P 452 " ideal model delta sigma weight residual 112.00 102.93 9.07 1.40e+00 5.10e-01 4.19e+01 ... (remaining 112069 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.98: 44280 17.98 - 35.97: 3412 35.97 - 53.95: 480 53.95 - 71.93: 94 71.93 - 89.91: 70 Dihedral angle restraints: 48336 sinusoidal: 17772 harmonic: 30564 Sorted by residual: dihedral pdb=" CA ARG V 65 " pdb=" C ARG V 65 " pdb=" N PRO V 66 " pdb=" CA PRO V 66 " ideal model delta harmonic sigma weight residual 180.00 138.84 41.16 0 5.00e+00 4.00e-02 6.78e+01 dihedral pdb=" CA ARG f 65 " pdb=" C ARG f 65 " pdb=" N PRO f 66 " pdb=" CA PRO f 66 " ideal model delta harmonic sigma weight residual 180.00 139.85 40.15 0 5.00e+00 4.00e-02 6.45e+01 dihedral pdb=" CA ARG G 65 " pdb=" C ARG G 65 " pdb=" N PRO G 66 " pdb=" CA PRO G 66 " ideal model delta harmonic sigma weight residual 180.00 140.96 39.04 0 5.00e+00 4.00e-02 6.10e+01 ... (remaining 48333 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.044: 9359 0.044 - 0.089: 2437 0.089 - 0.133: 997 0.133 - 0.177: 68 0.177 - 0.222: 9 Chirality restraints: 12870 Sorted by residual: chirality pdb=" CG LEU K 17 " pdb=" CB LEU K 17 " pdb=" CD1 LEU K 17 " pdb=" CD2 LEU K 17 " both_signs ideal model delta sigma weight residual False -2.59 -2.81 0.22 2.00e-01 2.50e+01 1.23e+00 chirality pdb=" CB ILE C 2 " pdb=" CA ILE C 2 " pdb=" CG1 ILE C 2 " pdb=" CG2 ILE C 2 " both_signs ideal model delta sigma weight residual False 2.64 2.87 -0.22 2.00e-01 2.50e+01 1.23e+00 chirality pdb=" CB ILE Y 151 " pdb=" CA ILE Y 151 " pdb=" CG1 ILE Y 151 " pdb=" CG2 ILE Y 151 " both_signs ideal model delta sigma weight residual False 2.64 2.44 0.21 2.00e-01 2.50e+01 1.08e+00 ... (remaining 12867 not shown) Planarity restraints: 14658 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASP Z 451 " -0.089 5.00e-02 4.00e+02 1.34e-01 2.86e+01 pdb=" N PRO Z 452 " 0.231 5.00e-02 4.00e+02 pdb=" CA PRO Z 452 " -0.072 5.00e-02 4.00e+02 pdb=" CD PRO Z 452 " -0.070 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP e 451 " -0.088 5.00e-02 4.00e+02 1.29e-01 2.68e+01 pdb=" N PRO e 452 " 0.224 5.00e-02 4.00e+02 pdb=" CA PRO e 452 " -0.068 5.00e-02 4.00e+02 pdb=" CD PRO e 452 " -0.068 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU T 242 " -0.084 5.00e-02 4.00e+02 1.28e-01 2.60e+01 pdb=" N PRO T 243 " 0.221 5.00e-02 4.00e+02 pdb=" CA PRO T 243 " -0.069 5.00e-02 4.00e+02 pdb=" CD PRO T 243 " -0.068 5.00e-02 4.00e+02 ... (remaining 14655 not shown) Histogram of nonbonded interaction distances: 2.05 - 2.62: 1109 2.62 - 3.19: 75456 3.19 - 3.76: 119649 3.76 - 4.33: 157384 4.33 - 4.90: 255813 Nonbonded interactions: 609411 Sorted by model distance: nonbonded pdb=" O ALA N 60 " pdb=" OH TYR N 146 " model vdw 2.047 2.440 nonbonded pdb=" O ALA X 60 " pdb=" OH TYR X 146 " model vdw 2.060 2.440 nonbonded pdb=" OG SER A 72 " pdb=" O SER A 74 " model vdw 2.107 2.440 nonbonded pdb=" OH TYR O 301 " pdb=" O LEU P 170 " model vdw 2.112 2.440 nonbonded pdb=" OG SER B 72 " pdb=" O SER B 74 " model vdw 2.114 2.440 ... (remaining 609406 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' } ncs_group { reference = chain 'G' selection = chain 'L' selection = chain 'Q' selection = chain 'V' selection = chain 'a' selection = chain 'f' } ncs_group { reference = chain 'H' selection = chain 'M' selection = chain 'R' selection = chain 'W' selection = chain 'b' selection = chain 'g' } ncs_group { reference = chain 'I' selection = chain 'N' selection = chain 'S' selection = chain 'X' selection = chain 'c' selection = chain 'h' } ncs_group { reference = chain 'J' selection = chain 'O' selection = chain 'T' selection = chain 'Y' selection = chain 'd' selection = chain 'i' } ncs_group { reference = chain 'K' selection = chain 'P' selection = chain 'U' selection = chain 'Z' selection = chain 'e' selection = chain 'j' } 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: 3.540 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: 0.050 Extract box with map and model: 15.630 Check model and map are aligned: 0.870 Set scattering table: 0.530 Process input model: 168.100 Find NCS groups from input model: 4.350 Set up NCS constraints: 0.830 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.470 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 196.400 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7978 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 : 0.004 0.357 82122 Z= 0.270 Angle : 0.676 20.550 112074 Z= 0.356 Chirality : 0.046 0.222 12870 Planarity : 0.005 0.134 14658 Dihedral : 13.286 89.914 28812 Min Nonbonded Distance : 2.047 Molprobity Statistics. All-atom Clashscore : 13.13 Ramachandran Plot: Outliers : 0.24 % Allowed : 7.28 % Favored : 92.48 % Rotamer: Outliers : 0.04 % Allowed : 0.40 % Favored : 99.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 1.20 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.95 (0.08), residues: 10626 helix: 1.57 (0.11), residues: 2472 sheet: -0.28 (0.12), residues: 2094 loop : -1.79 (0.07), residues: 6060 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.082 0.002 TRP U 16 HIS 0.009 0.001 HIS a 47 PHE 0.034 0.001 PHE e 168 TYR 0.025 0.002 TYR K 169 ARG 0.014 0.001 ARG C 450 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3014 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 3011 time to evaluate : 6.496 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: A 46 ASN cc_start: 0.8446 (t0) cc_final: 0.8149 (t0) REVERT: A 59 GLU cc_start: 0.8170 (pp20) cc_final: 0.7181 (pp20) REVERT: A 242 ASP cc_start: 0.8550 (p0) cc_final: 0.8238 (p0) REVERT: A 302 GLU cc_start: 0.8836 (mt-10) cc_final: 0.8621 (mt-10) REVERT: B 46 ASN cc_start: 0.8469 (t0) cc_final: 0.8215 (t0) REVERT: B 59 GLU cc_start: 0.8379 (pp20) cc_final: 0.7574 (pp20) REVERT: B 138 ASP cc_start: 0.7905 (p0) cc_final: 0.6773 (p0) REVERT: B 302 GLU cc_start: 0.8954 (mt-10) cc_final: 0.8686 (mt-10) REVERT: B 409 GLU cc_start: 0.7283 (pt0) cc_final: 0.7071 (pt0) REVERT: C 299 CYS cc_start: 0.8578 (m) cc_final: 0.7854 (m) REVERT: C 390 GLN cc_start: 0.8796 (tm-30) cc_final: 0.8447 (tm-30) REVERT: D 11 ILE cc_start: 0.9491 (tp) cc_final: 0.9252 (tp) REVERT: D 59 GLU cc_start: 0.8701 (pp20) cc_final: 0.7871 (pp20) REVERT: D 138 ASP cc_start: 0.8004 (p0) cc_final: 0.7788 (p0) REVERT: D 311 GLU cc_start: 0.7751 (mp0) cc_final: 0.7498 (mp0) REVERT: D 490 LYS cc_start: 0.8997 (pptt) cc_final: 0.8448 (pptt) REVERT: E 46 ASN cc_start: 0.8173 (t0) cc_final: 0.7874 (t0) REVERT: E 138 ASP cc_start: 0.7882 (p0) cc_final: 0.7340 (p0) REVERT: E 390 GLN cc_start: 0.8738 (tm-30) cc_final: 0.8392 (tm-30) REVERT: E 395 LEU cc_start: 0.9626 (tp) cc_final: 0.9412 (tt) REVERT: F 118 MET cc_start: 0.8373 (mpp) cc_final: 0.8044 (mpp) REVERT: F 316 GLN cc_start: 0.8027 (pm20) cc_final: 0.7613 (pm20) REVERT: G 28 TYR cc_start: 0.9005 (p90) cc_final: 0.8250 (p90) REVERT: H 27 ASP cc_start: 0.8716 (p0) cc_final: 0.8452 (p0) REVERT: H 42 ARG cc_start: 0.8289 (tmm-80) cc_final: 0.7924 (ptt180) REVERT: H 45 GLU cc_start: 0.8070 (mt-10) cc_final: 0.7569 (mt-10) REVERT: H 46 ASN cc_start: 0.8790 (t0) cc_final: 0.8231 (t0) REVERT: H 72 LYS cc_start: 0.9165 (tptp) cc_final: 0.8816 (tptp) REVERT: J 19 ASP cc_start: 0.8798 (m-30) cc_final: 0.8548 (m-30) REVERT: J 21 LEU cc_start: 0.9161 (tp) cc_final: 0.8906 (tp) REVERT: J 25 GLU cc_start: 0.8684 (pt0) cc_final: 0.8393 (pt0) REVERT: J 185 MET cc_start: 0.8095 (pmm) cc_final: 0.7869 (pmm) REVERT: J 223 ASN cc_start: 0.8122 (t0) cc_final: 0.7507 (t0) REVERT: J 314 TYR cc_start: 0.7157 (m-80) cc_final: 0.6884 (m-80) REVERT: K 33 GLN cc_start: 0.8605 (pm20) cc_final: 0.8212 (pm20) REVERT: K 193 MET cc_start: 0.7460 (mmm) cc_final: 0.6570 (mmm) REVERT: K 220 ASP cc_start: 0.5861 (p0) cc_final: 0.5527 (p0) REVERT: K 465 LEU cc_start: 0.7442 (mt) cc_final: 0.7124 (mt) REVERT: M 25 LEU cc_start: 0.9264 (mt) cc_final: 0.8985 (mp) REVERT: M 33 GLN cc_start: 0.8532 (OUTLIER) cc_final: 0.8261 (tt0) REVERT: M 34 ASP cc_start: 0.8457 (t70) cc_final: 0.8117 (t0) REVERT: M 89 GLN cc_start: 0.8701 (mm-40) cc_final: 0.8372 (mm110) REVERT: N 49 TYR cc_start: 0.5933 (m-10) cc_final: 0.5086 (m-80) REVERT: O 25 GLU cc_start: 0.8663 (mt-10) cc_final: 0.8461 (mt-10) REVERT: O 59 MET cc_start: 0.8877 (ttp) cc_final: 0.8635 (ttt) REVERT: O 130 ASP cc_start: 0.8590 (p0) cc_final: 0.8270 (p0) REVERT: O 191 LYS cc_start: 0.8740 (mmtt) cc_final: 0.8524 (mmtt) REVERT: O 247 TRP cc_start: 0.6658 (m-90) cc_final: 0.5896 (m-90) REVERT: O 333 ASN cc_start: 0.8455 (m-40) cc_final: 0.8252 (m-40) REVERT: P 421 TYR cc_start: 0.8825 (m-80) cc_final: 0.8544 (m-80) REVERT: P 475 LEU cc_start: 0.8738 (tp) cc_final: 0.8488 (tp) REVERT: R 27 ASP cc_start: 0.8706 (p0) cc_final: 0.8496 (p0) REVERT: R 41 MET cc_start: 0.7692 (tmm) cc_final: 0.7045 (tmm) REVERT: S 41 GLU cc_start: 0.7761 (pm20) cc_final: 0.7482 (pm20) REVERT: T 21 LEU cc_start: 0.9126 (tp) cc_final: 0.8569 (tp) REVERT: T 25 GLU cc_start: 0.8663 (mt-10) cc_final: 0.8389 (mt-10) REVERT: T 60 ARG cc_start: 0.9362 (mtt-85) cc_final: 0.9007 (mtt-85) REVERT: T 116 ARG cc_start: 0.8163 (mmt-90) cc_final: 0.7772 (mmt-90) REVERT: T 153 LEU cc_start: 0.8894 (mt) cc_final: 0.8658 (mt) REVERT: T 173 ILE cc_start: 0.8504 (pt) cc_final: 0.8260 (pt) REVERT: T 190 LEU cc_start: 0.9036 (mp) cc_final: 0.8813 (mp) REVERT: T 240 PHE cc_start: 0.8357 (m-10) cc_final: 0.8096 (m-10) REVERT: T 372 TYR cc_start: 0.8449 (t80) cc_final: 0.7832 (t80) REVERT: U 9 ASP cc_start: 0.9199 (t0) cc_final: 0.8824 (t0) REVERT: U 210 PRO cc_start: 0.7236 (Cg_exo) cc_final: 0.7019 (Cg_endo) REVERT: U 313 MET cc_start: 0.8238 (tpt) cc_final: 0.7750 (tpt) REVERT: U 500 LYS cc_start: 0.8867 (mppt) cc_final: 0.8511 (mmtm) REVERT: V 26 ARG cc_start: 0.9117 (ptm160) cc_final: 0.8537 (ptt90) REVERT: V 28 TYR cc_start: 0.9206 (p90) cc_final: 0.8299 (p90) REVERT: V 30 ASN cc_start: 0.9363 (t0) cc_final: 0.9129 (t0) REVERT: V 64 TYR cc_start: 0.8515 (p90) cc_final: 0.8178 (p90) REVERT: W 41 MET cc_start: 0.7959 (tmm) cc_final: 0.7095 (tmm) REVERT: W 89 GLN cc_start: 0.8765 (mm110) cc_final: 0.8465 (mm110) REVERT: Y 21 LEU cc_start: 0.9178 (tp) cc_final: 0.8623 (tp) REVERT: Y 25 GLU cc_start: 0.8628 (mt-10) cc_final: 0.8427 (mt-10) REVERT: Y 125 PHE cc_start: 0.6730 (m-80) cc_final: 0.6499 (m-80) REVERT: Y 144 LYS cc_start: 0.8435 (mppt) cc_final: 0.8102 (mmtm) REVERT: Y 240 PHE cc_start: 0.8040 (m-10) cc_final: 0.7586 (m-10) REVERT: Y 372 TYR cc_start: 0.8364 (t80) cc_final: 0.8020 (t80) REVERT: Z 33 GLN cc_start: 0.8417 (mp10) cc_final: 0.8024 (mp10) REVERT: Z 54 LYS cc_start: 0.9295 (ttpt) cc_final: 0.8917 (tptt) REVERT: Z 287 ILE cc_start: 0.8313 (pt) cc_final: 0.7961 (pt) REVERT: Z 410 PHE cc_start: 0.8225 (m-10) cc_final: 0.8000 (m-80) REVERT: Z 414 LEU cc_start: 0.8972 (mt) cc_final: 0.8663 (pt) REVERT: Z 500 LYS cc_start: 0.8672 (mppt) cc_final: 0.8427 (mppt) REVERT: a 82 PHE cc_start: 0.9217 (m-80) cc_final: 0.9016 (m-80) REVERT: b 27 ASP cc_start: 0.8681 (p0) cc_final: 0.8449 (p0) REVERT: b 46 ASN cc_start: 0.8445 (t0) cc_final: 0.7728 (t0) REVERT: b 72 LYS cc_start: 0.9164 (tptp) cc_final: 0.8802 (tptp) REVERT: b 104 LYS cc_start: 0.8907 (mtmm) cc_final: 0.8654 (mtmm) REVERT: d 130 ASP cc_start: 0.8643 (p0) cc_final: 0.8404 (p0) REVERT: d 247 TRP cc_start: 0.6643 (m-90) cc_final: 0.6410 (m-90) REVERT: d 268 ASN cc_start: 0.8175 (m110) cc_final: 0.7355 (t0) REVERT: d 366 ARG cc_start: 0.2064 (mmt180) cc_final: 0.1785 (mmt180) REVERT: d 404 GLN cc_start: 0.7148 (tp40) cc_final: 0.6832 (tp-100) REVERT: e 49 ASP cc_start: 0.7439 (m-30) cc_final: 0.7060 (t0) REVERT: e 57 ASN cc_start: 0.8666 (t0) cc_final: 0.8348 (t0) REVERT: e 152 TYR cc_start: 0.8618 (t80) cc_final: 0.8345 (t80) REVERT: e 313 MET cc_start: 0.8855 (mmm) cc_final: 0.8604 (mmm) REVERT: e 323 MET cc_start: 0.7807 (ttt) cc_final: 0.7124 (ttt) REVERT: e 358 TRP cc_start: 0.7303 (m100) cc_final: 0.6989 (m100) REVERT: e 468 ARG cc_start: 0.7097 (ptp-170) cc_final: 0.6488 (tpt170) REVERT: g 27 ASP cc_start: 0.8848 (p0) cc_final: 0.8644 (p0) REVERT: g 34 ASP cc_start: 0.8413 (t70) cc_final: 0.8048 (t0) REVERT: g 41 MET cc_start: 0.7849 (tmm) cc_final: 0.7394 (tmm) REVERT: g 89 GLN cc_start: 0.8626 (mm-40) cc_final: 0.8364 (mm-40) REVERT: g 104 LYS cc_start: 0.8915 (mtmm) cc_final: 0.8573 (mtmm) REVERT: i 19 ASP cc_start: 0.8786 (m-30) cc_final: 0.8575 (m-30) REVERT: i 21 LEU cc_start: 0.9147 (tp) cc_final: 0.8716 (tp) REVERT: i 130 ASP cc_start: 0.8397 (p0) cc_final: 0.8048 (p0) REVERT: i 190 LEU cc_start: 0.9150 (mp) cc_final: 0.8946 (mt) REVERT: i 223 ASN cc_start: 0.8356 (t0) cc_final: 0.7518 (t0) REVERT: i 372 TYR cc_start: 0.8162 (t80) cc_final: 0.7708 (t80) REVERT: i 373 ILE cc_start: 0.8930 (mt) cc_final: 0.8672 (mt) REVERT: j 33 GLN cc_start: 0.8585 (pm20) cc_final: 0.8255 (pm20) REVERT: j 117 ASN cc_start: 0.7910 (m110) cc_final: 0.7647 (m-40) REVERT: j 193 MET cc_start: 0.6487 (mmp) cc_final: 0.6118 (mmp) REVERT: j 312 GLN cc_start: 0.8359 (tm-30) cc_final: 0.7662 (tm-30) REVERT: j 465 LEU cc_start: 0.7387 (mt) cc_final: 0.7031 (mt) REVERT: j 478 GLN cc_start: 0.9141 (mp10) cc_final: 0.8882 (mp10) REVERT: j 484 ASN cc_start: 0.7553 (m-40) cc_final: 0.7300 (m-40) outliers start: 3 outliers final: 0 residues processed: 3011 average time/residue: 0.6795 time to fit residues: 3556.4510 Evaluate side-chains 2698 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 2697 time to evaluate : 6.477 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain M residue 33 GLN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1056 random chunks: chunk 891 optimal weight: 30.0000 chunk 800 optimal weight: 20.0000 chunk 444 optimal weight: 0.0000 chunk 273 optimal weight: 0.7980 chunk 539 optimal weight: 30.0000 chunk 427 optimal weight: 9.9990 chunk 827 optimal weight: 6.9990 chunk 320 optimal weight: 7.9990 chunk 503 optimal weight: 9.9990 chunk 616 optimal weight: 30.0000 chunk 958 optimal weight: 7.9990 overall best weight: 4.7590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 151 ASN ** A 316 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 46 ASN C 191 GLN C 243 GLN C 256 ASN ** C 316 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 351 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 398 ASN D 46 ASN D 256 ASN ** D 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 166 ASN E 191 GLN E 210 GLN ** E 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 361 GLN ** F 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 12 GLN G 87 ASN ** H 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 157 ASN J 257 GLN ** J 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 411 ASN ** K 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 47 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 87 ASN ** M 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 12 GLN Q 87 ASN ** R 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 377 GLN ** T 411 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 481 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 157 ASN ** Z 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 33 GLN ** b 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 150 GLN ** d 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 332 GLN ** d 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 87 ASN g 33 GLN ** g 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** h 116 ASN ** i 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 316 ASN i 377 GLN Total number of N/Q/H flips: 30 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8018 moved from start: 0.1247 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.050 82122 Z= 0.321 Angle : 0.666 10.616 112074 Z= 0.350 Chirality : 0.047 0.212 12870 Planarity : 0.005 0.091 14658 Dihedral : 5.171 42.465 11451 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 15.46 Ramachandran Plot: Outliers : 0.23 % Allowed : 8.20 % Favored : 91.58 % Rotamer: Outliers : 3.01 % Allowed : 13.55 % Favored : 83.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 1.20 % 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: -0.99 (0.08), residues: 10626 helix: 1.52 (0.10), residues: 2460 sheet: -0.31 (0.11), residues: 2142 loop : -1.82 (0.08), residues: 6024 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.002 TRP U 16 HIS 0.008 0.001 HIS P 18 PHE 0.027 0.002 PHE O 75 TYR 0.032 0.002 TYR C 67 ARG 0.010 0.001 ARG h 111 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3046 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 257 poor density : 2789 time to evaluate : 6.637 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 46 ASN cc_start: 0.8440 (t0) cc_final: 0.8216 (t0) REVERT: A 59 GLU cc_start: 0.7931 (pp20) cc_final: 0.7684 (pp20) REVERT: A 151 ASN cc_start: 0.6793 (OUTLIER) cc_final: 0.5852 (t0) REVERT: A 165 GLN cc_start: 0.9145 (tp40) cc_final: 0.8917 (tp40) REVERT: A 503 MET cc_start: 0.7858 (tpp) cc_final: 0.7497 (tpp) REVERT: B 46 ASN cc_start: 0.8524 (t0) cc_final: 0.8217 (t0) REVERT: B 59 GLU cc_start: 0.8227 (pp20) cc_final: 0.7932 (pp20) REVERT: B 302 GLU cc_start: 0.8927 (mt-10) cc_final: 0.8691 (mt-10) REVERT: C 30 MET cc_start: 0.7761 (mmm) cc_final: 0.7546 (mmm) REVERT: C 256 ASN cc_start: 0.8986 (t0) cc_final: 0.8718 (t0) REVERT: C 299 CYS cc_start: 0.8865 (m) cc_final: 0.8479 (m) REVERT: C 302 GLU cc_start: 0.8510 (mp0) cc_final: 0.8246 (mp0) REVERT: C 390 GLN cc_start: 0.8808 (tm-30) cc_final: 0.8451 (tm-30) REVERT: C 433 LYS cc_start: 0.8511 (mttm) cc_final: 0.8252 (mttm) REVERT: D 138 ASP cc_start: 0.8051 (p0) cc_final: 0.7774 (p0) REVERT: D 317 ASN cc_start: 0.8246 (t0) cc_final: 0.8001 (t0) REVERT: D 351 GLN cc_start: 0.6519 (mp10) cc_final: 0.6217 (mp10) REVERT: D 490 LYS cc_start: 0.9127 (pptt) cc_final: 0.8537 (pptt) REVERT: E 46 ASN cc_start: 0.7892 (t0) cc_final: 0.7651 (t0) REVERT: E 210 GLN cc_start: 0.8554 (OUTLIER) cc_final: 0.7905 (pp30) REVERT: E 390 GLN cc_start: 0.8758 (tm-30) cc_final: 0.8377 (tm-30) REVERT: F 118 MET cc_start: 0.8175 (mpp) cc_final: 0.7787 (mpp) REVERT: F 138 ASP cc_start: 0.7764 (p0) cc_final: 0.6103 (p0) REVERT: F 316 GLN cc_start: 0.8260 (pm20) cc_final: 0.7489 (pm20) REVERT: H 27 ASP cc_start: 0.8806 (p0) cc_final: 0.8481 (p0) REVERT: H 46 ASN cc_start: 0.8850 (t0) cc_final: 0.8268 (t0) REVERT: H 72 LYS cc_start: 0.9181 (tptp) cc_final: 0.8836 (tptp) REVERT: J 19 ASP cc_start: 0.8853 (m-30) cc_final: 0.8537 (m-30) REVERT: J 21 LEU cc_start: 0.9165 (tp) cc_final: 0.8868 (tp) REVERT: J 25 GLU cc_start: 0.8697 (pt0) cc_final: 0.8430 (pt0) REVERT: J 125 PHE cc_start: 0.6927 (m-80) cc_final: 0.6706 (m-80) REVERT: J 128 MET cc_start: 0.7688 (tpp) cc_final: 0.7474 (tpp) REVERT: J 223 ASN cc_start: 0.8489 (t0) cc_final: 0.8201 (t0) REVERT: K 220 ASP cc_start: 0.6110 (p0) cc_final: 0.5809 (p0) REVERT: K 465 LEU cc_start: 0.7524 (mt) cc_final: 0.7235 (mt) REVERT: L 95 GLU cc_start: 0.8895 (pm20) cc_final: 0.8203 (pm20) REVERT: M 34 ASP cc_start: 0.8464 (t70) cc_final: 0.8178 (t0) REVERT: M 72 LYS cc_start: 0.9301 (tptp) cc_final: 0.9091 (tptp) REVERT: M 89 GLN cc_start: 0.8659 (mm-40) cc_final: 0.8375 (mm-40) REVERT: N 47 MET cc_start: 0.8391 (mmm) cc_final: 0.7958 (mmm) REVERT: N 49 TYR cc_start: 0.5456 (m-10) cc_final: 0.4472 (m-80) REVERT: N 95 ILE cc_start: 0.7445 (mm) cc_final: 0.7217 (mm) REVERT: N 133 ARG cc_start: 0.4988 (ttm-80) cc_final: 0.4571 (mpt180) REVERT: O 25 GLU cc_start: 0.8728 (mt-10) cc_final: 0.8504 (mt-10) REVERT: O 125 PHE cc_start: 0.6418 (m-80) cc_final: 0.6194 (m-80) REVERT: O 130 ASP cc_start: 0.8674 (p0) cc_final: 0.8330 (p0) REVERT: O 191 LYS cc_start: 0.8552 (mmtt) cc_final: 0.8212 (mmtt) REVERT: O 247 TRP cc_start: 0.6397 (m-90) cc_final: 0.5855 (m-90) REVERT: O 333 ASN cc_start: 0.8430 (m-40) cc_final: 0.8216 (m-40) REVERT: P 9 ASP cc_start: 0.9072 (t0) cc_final: 0.8806 (t0) REVERT: P 187 ARG cc_start: 0.6739 (tmm-80) cc_final: 0.6422 (tmm160) REVERT: P 193 MET cc_start: 0.7348 (tpp) cc_final: 0.7030 (tpp) REVERT: P 275 PHE cc_start: 0.9129 (t80) cc_final: 0.8884 (t80) REVERT: P 276 PHE cc_start: 0.6666 (m-80) cc_final: 0.6133 (m-10) REVERT: P 475 LEU cc_start: 0.8763 (tp) cc_final: 0.8539 (tp) REVERT: R 27 ASP cc_start: 0.8724 (p0) cc_final: 0.8422 (p0) REVERT: R 41 MET cc_start: 0.7990 (tmm) cc_final: 0.7180 (tmm) REVERT: S 41 GLU cc_start: 0.7744 (pm20) cc_final: 0.7497 (pm20) REVERT: T 21 LEU cc_start: 0.9157 (tp) cc_final: 0.8620 (tp) REVERT: T 25 GLU cc_start: 0.8669 (mt-10) cc_final: 0.8453 (mt-10) REVERT: T 116 ARG cc_start: 0.8026 (mmt-90) cc_final: 0.7653 (mmt-90) REVERT: T 125 PHE cc_start: 0.6390 (m-80) cc_final: 0.6096 (m-80) REVERT: T 128 MET cc_start: 0.7796 (tpp) cc_final: 0.7531 (tpp) REVERT: T 185 MET cc_start: 0.7971 (pmm) cc_final: 0.7718 (pmm) REVERT: T 240 PHE cc_start: 0.8416 (m-10) cc_final: 0.8050 (m-10) REVERT: T 278 THR cc_start: 0.7435 (m) cc_final: 0.7199 (p) REVERT: T 372 TYR cc_start: 0.8497 (t80) cc_final: 0.7872 (t80) REVERT: U 125 GLU cc_start: 0.9073 (mp0) cc_final: 0.8602 (mp0) REVERT: U 210 PRO cc_start: 0.7261 (Cg_exo) cc_final: 0.6848 (Cg_endo) REVERT: U 313 MET cc_start: 0.8301 (tpt) cc_final: 0.7876 (tpt) REVERT: U 338 LYS cc_start: 0.6622 (OUTLIER) cc_final: 0.5772 (pttm) REVERT: U 500 LYS cc_start: 0.8864 (mppt) cc_final: 0.8582 (mppt) REVERT: V 26 ARG cc_start: 0.8952 (ptm160) cc_final: 0.8616 (ptt90) REVERT: V 30 ASN cc_start: 0.9190 (t0) cc_final: 0.8720 (t0) REVERT: V 64 TYR cc_start: 0.8514 (p90) cc_final: 0.8250 (p90) REVERT: V 68 TYR cc_start: 0.8557 (m-80) cc_final: 0.8141 (m-80) REVERT: V 73 PHE cc_start: 0.9112 (m-80) cc_final: 0.8686 (m-10) REVERT: W 26 ARG cc_start: 0.8445 (mmm-85) cc_final: 0.8158 (mmp80) REVERT: W 41 MET cc_start: 0.8141 (tmm) cc_final: 0.7290 (tmm) REVERT: W 89 GLN cc_start: 0.8833 (mm110) cc_final: 0.8510 (mm110) REVERT: Y 21 LEU cc_start: 0.9204 (tp) cc_final: 0.8630 (tp) REVERT: Y 25 GLU cc_start: 0.8646 (mt-10) cc_final: 0.8406 (mt-10) REVERT: Y 116 ARG cc_start: 0.7923 (mpt180) cc_final: 0.6878 (mpt180) REVERT: Y 125 PHE cc_start: 0.6639 (m-80) cc_final: 0.6346 (m-80) REVERT: Y 128 MET cc_start: 0.7713 (tpt) cc_final: 0.7393 (tpt) REVERT: Y 225 ILE cc_start: 0.8914 (tp) cc_final: 0.8711 (tp) REVERT: Y 240 PHE cc_start: 0.8026 (m-10) cc_final: 0.7484 (m-10) REVERT: Y 372 TYR cc_start: 0.8382 (t80) cc_final: 0.8066 (t80) REVERT: Z 54 LYS cc_start: 0.9282 (ttpt) cc_final: 0.9031 (tptt) REVERT: Z 248 THR cc_start: 0.8867 (t) cc_final: 0.8551 (t) REVERT: Z 275 PHE cc_start: 0.8862 (t80) cc_final: 0.8555 (t80) REVERT: Z 287 ILE cc_start: 0.7976 (pt) cc_final: 0.7753 (pt) REVERT: Z 368 ASP cc_start: 0.8774 (p0) cc_final: 0.7964 (t0) REVERT: a 82 PHE cc_start: 0.9205 (m-80) cc_final: 0.8963 (m-80) REVERT: b 16 LEU cc_start: 0.9198 (mt) cc_final: 0.8981 (mm) REVERT: b 26 ARG cc_start: 0.8320 (mmm160) cc_final: 0.8099 (mmm160) REVERT: b 27 ASP cc_start: 0.8769 (p0) cc_final: 0.8475 (p0) REVERT: b 46 ASN cc_start: 0.8594 (t0) cc_final: 0.7996 (t0) REVERT: b 72 LYS cc_start: 0.9183 (tptp) cc_final: 0.8827 (tptp) REVERT: c 31 ASP cc_start: 0.8957 (p0) cc_final: 0.8673 (p0) REVERT: c 32 GLU cc_start: 0.8421 (mm-30) cc_final: 0.8107 (mm-30) REVERT: d 125 PHE cc_start: 0.6425 (m-80) cc_final: 0.6210 (m-80) REVERT: d 130 ASP cc_start: 0.8711 (p0) cc_final: 0.8427 (p0) REVERT: d 191 LYS cc_start: 0.8923 (mmtt) cc_final: 0.8718 (mmtt) REVERT: d 247 TRP cc_start: 0.6555 (m-90) cc_final: 0.5981 (m-90) REVERT: d 268 ASN cc_start: 0.8218 (m110) cc_final: 0.7383 (t0) REVERT: d 404 GLN cc_start: 0.7238 (tp40) cc_final: 0.6951 (tp-100) REVERT: e 296 ARG cc_start: 0.8145 (ptt-90) cc_final: 0.7795 (mtm-85) REVERT: e 313 MET cc_start: 0.8966 (mmm) cc_final: 0.8621 (mmm) REVERT: e 323 MET cc_start: 0.7907 (ttt) cc_final: 0.7285 (ttt) REVERT: e 500 LYS cc_start: 0.8268 (mmtm) cc_final: 0.8067 (mmtm) REVERT: f 3 LYS cc_start: 0.7425 (ptpt) cc_final: 0.7169 (ptmt) REVERT: g 27 ASP cc_start: 0.8900 (p0) cc_final: 0.8630 (p0) REVERT: g 34 ASP cc_start: 0.8455 (t70) cc_final: 0.8143 (t0) REVERT: g 41 MET cc_start: 0.8072 (tmm) cc_final: 0.7321 (tmm) REVERT: g 89 GLN cc_start: 0.8677 (mm-40) cc_final: 0.8372 (mm110) REVERT: i 19 ASP cc_start: 0.8869 (m-30) cc_final: 0.8597 (m-30) REVERT: i 125 PHE cc_start: 0.6505 (m-80) cc_final: 0.6233 (m-80) REVERT: i 130 ASP cc_start: 0.8429 (p0) cc_final: 0.8124 (p0) REVERT: i 144 LYS cc_start: 0.8569 (mmmt) cc_final: 0.8261 (mmmt) REVERT: i 223 ASN cc_start: 0.8578 (t0) cc_final: 0.7899 (t0) REVERT: i 247 TRP cc_start: 0.6395 (m-90) cc_final: 0.5911 (m-90) REVERT: i 300 LYS cc_start: 0.5966 (tptp) cc_final: 0.5656 (tptt) REVERT: j 9 ASP cc_start: 0.8997 (t0) cc_final: 0.8664 (t0) REVERT: j 47 GLU cc_start: 0.9079 (tm-30) cc_final: 0.8735 (tm-30) REVERT: j 62 MET cc_start: 0.9216 (tpt) cc_final: 0.8943 (tpp) REVERT: j 312 GLN cc_start: 0.8268 (tm-30) cc_final: 0.7686 (tm-30) REVERT: j 313 MET cc_start: 0.8808 (mmm) cc_final: 0.8519 (mmm) REVERT: j 465 LEU cc_start: 0.7687 (mt) cc_final: 0.7434 (mt) REVERT: j 484 ASN cc_start: 0.7357 (m-40) cc_final: 0.7037 (m-40) outliers start: 257 outliers final: 211 residues processed: 2868 average time/residue: 0.7250 time to fit residues: 3630.3817 Evaluate side-chains 2889 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 214 poor density : 2675 time to evaluate : 6.471 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 58 SER Chi-restraints excluded: chain A residue 106 ASP Chi-restraints excluded: chain A residue 151 ASN Chi-restraints excluded: chain A residue 261 THR Chi-restraints excluded: chain A residue 282 THR Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 386 SER Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 416 LEU Chi-restraints excluded: chain B residue 58 SER Chi-restraints excluded: chain B residue 242 ASP Chi-restraints excluded: chain B residue 261 THR Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain B residue 284 LEU Chi-restraints excluded: chain B residue 310 ASP Chi-restraints excluded: chain B residue 311 GLU Chi-restraints excluded: chain B residue 332 ASP Chi-restraints excluded: chain B residue 386 SER Chi-restraints excluded: chain B residue 393 LEU Chi-restraints excluded: chain B residue 416 LEU Chi-restraints excluded: chain B residue 459 LEU Chi-restraints excluded: chain B residue 466 THR Chi-restraints excluded: chain B residue 497 VAL Chi-restraints excluded: chain C residue 43 GLU Chi-restraints excluded: chain C residue 50 VAL Chi-restraints excluded: chain C residue 58 SER Chi-restraints excluded: chain C residue 282 THR Chi-restraints excluded: chain C residue 310 ASP Chi-restraints excluded: chain C residue 386 SER Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 459 LEU Chi-restraints excluded: chain C residue 483 ASN Chi-restraints excluded: chain D residue 58 SER Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 171 THR Chi-restraints excluded: chain D residue 261 THR Chi-restraints excluded: chain D residue 282 THR Chi-restraints excluded: chain D residue 374 ASP Chi-restraints excluded: chain D residue 393 LEU Chi-restraints excluded: chain D residue 466 THR Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain E residue 43 GLU Chi-restraints excluded: chain E residue 58 SER Chi-restraints excluded: chain E residue 182 LEU Chi-restraints excluded: chain E residue 210 GLN Chi-restraints excluded: chain E residue 282 THR Chi-restraints excluded: chain E residue 310 ASP Chi-restraints excluded: chain E residue 386 SER Chi-restraints excluded: chain E residue 393 LEU Chi-restraints excluded: chain E residue 466 THR Chi-restraints excluded: chain F residue 58 SER Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 244 ILE Chi-restraints excluded: chain F residue 261 THR Chi-restraints excluded: chain F residue 282 THR Chi-restraints excluded: chain F residue 332 ASP Chi-restraints excluded: chain F residue 350 THR Chi-restraints excluded: chain F residue 393 LEU Chi-restraints excluded: chain F residue 407 THR Chi-restraints excluded: chain F residue 459 LEU Chi-restraints excluded: chain F residue 483 ASN Chi-restraints excluded: chain G residue 11 ASN Chi-restraints excluded: chain G residue 32 ASP Chi-restraints excluded: chain G residue 78 ASP Chi-restraints excluded: chain G residue 84 ASP Chi-restraints excluded: chain H residue 4 SER Chi-restraints excluded: chain H residue 10 THR Chi-restraints excluded: chain H residue 68 ASP Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 90 LEU Chi-restraints excluded: chain I residue 35 ILE Chi-restraints excluded: chain I residue 126 ASP Chi-restraints excluded: chain J residue 9 ASP Chi-restraints excluded: chain J residue 198 LEU Chi-restraints excluded: chain J residue 381 VAL Chi-restraints excluded: chain K residue 47 GLU Chi-restraints excluded: chain K residue 123 LEU Chi-restraints excluded: chain K residue 143 ILE Chi-restraints excluded: chain K residue 308 VAL Chi-restraints excluded: chain K residue 334 VAL Chi-restraints excluded: chain K residue 430 THR Chi-restraints excluded: chain K residue 482 LEU Chi-restraints excluded: chain L residue 32 ASP Chi-restraints excluded: chain L residue 55 ILE Chi-restraints excluded: chain L residue 84 ASP Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 23 VAL Chi-restraints excluded: chain M residue 62 SER Chi-restraints excluded: chain M residue 85 THR Chi-restraints excluded: chain M residue 87 ILE Chi-restraints excluded: chain M residue 106 ILE Chi-restraints excluded: chain N residue 35 ILE Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 74 ASP Chi-restraints excluded: chain N residue 78 LEU Chi-restraints excluded: chain N residue 113 VAL Chi-restraints excluded: chain O residue 5 ASN Chi-restraints excluded: chain O residue 57 SER Chi-restraints excluded: chain O residue 172 VAL Chi-restraints excluded: chain O residue 173 ILE Chi-restraints excluded: chain O residue 255 ASP Chi-restraints excluded: chain O residue 306 THR Chi-restraints excluded: chain O residue 349 LEU Chi-restraints excluded: chain O residue 381 VAL Chi-restraints excluded: chain P residue 18 HIS Chi-restraints excluded: chain P residue 123 LEU Chi-restraints excluded: chain P residue 143 ILE Chi-restraints excluded: chain P residue 150 LEU Chi-restraints excluded: chain P residue 171 MET Chi-restraints excluded: chain P residue 180 VAL Chi-restraints excluded: chain P residue 311 ASP Chi-restraints excluded: chain P residue 386 LEU Chi-restraints excluded: chain P residue 473 LEU Chi-restraints excluded: chain P residue 479 LEU Chi-restraints excluded: chain Q residue 25 ILE Chi-restraints excluded: chain Q residue 32 ASP Chi-restraints excluded: chain Q residue 55 ILE Chi-restraints excluded: chain Q residue 78 ASP Chi-restraints excluded: chain R residue 47 ILE Chi-restraints excluded: chain R residue 68 ASP Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 85 THR Chi-restraints excluded: chain S residue 74 ASP Chi-restraints excluded: chain S residue 98 ASP Chi-restraints excluded: chain S residue 100 THR Chi-restraints excluded: chain S residue 101 THR Chi-restraints excluded: chain S residue 105 THR Chi-restraints excluded: chain S residue 113 VAL Chi-restraints excluded: chain S residue 126 ASP Chi-restraints excluded: chain T residue 164 THR Chi-restraints excluded: chain T residue 206 THR Chi-restraints excluded: chain T residue 255 ASP Chi-restraints excluded: chain T residue 318 THR Chi-restraints excluded: chain T residue 381 VAL Chi-restraints excluded: chain U residue 143 ILE Chi-restraints excluded: chain U residue 146 ILE Chi-restraints excluded: chain U residue 171 MET Chi-restraints excluded: chain U residue 193 MET Chi-restraints excluded: chain U residue 334 VAL Chi-restraints excluded: chain U residue 338 LYS Chi-restraints excluded: chain U residue 479 LEU Chi-restraints excluded: chain U residue 482 LEU Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain V residue 84 ASP Chi-restraints excluded: chain W residue 62 SER Chi-restraints excluded: chain W residue 68 ASP Chi-restraints excluded: chain W residue 85 THR Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 113 VAL Chi-restraints excluded: chain Y residue 394 THR Chi-restraints excluded: chain Z residue 53 LEU Chi-restraints excluded: chain Z residue 123 LEU Chi-restraints excluded: chain Z residue 126 ILE Chi-restraints excluded: chain Z residue 137 LEU Chi-restraints excluded: chain Z residue 156 ASP Chi-restraints excluded: chain Z residue 171 MET Chi-restraints excluded: chain Z residue 334 VAL Chi-restraints excluded: chain Z residue 479 LEU Chi-restraints excluded: chain a residue 32 ASP Chi-restraints excluded: chain a residue 55 ILE Chi-restraints excluded: chain a residue 91 LEU Chi-restraints excluded: chain b residue 10 THR Chi-restraints excluded: chain b residue 22 MET Chi-restraints excluded: chain b residue 40 LEU Chi-restraints excluded: chain b residue 47 ILE Chi-restraints excluded: chain b residue 68 ASP Chi-restraints excluded: chain b residue 78 ILE Chi-restraints excluded: chain b residue 85 THR Chi-restraints excluded: chain b residue 106 ILE Chi-restraints excluded: chain c residue 18 SER Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 92 LEU Chi-restraints excluded: chain c residue 105 THR Chi-restraints excluded: chain c residue 120 LEU Chi-restraints excluded: chain d residue 5 ASN Chi-restraints excluded: chain d residue 57 SER Chi-restraints excluded: chain d residue 119 THR Chi-restraints excluded: chain d residue 225 ILE Chi-restraints excluded: chain d residue 246 VAL Chi-restraints excluded: chain d residue 264 TRP Chi-restraints excluded: chain d residue 317 VAL Chi-restraints excluded: chain d residue 375 LEU Chi-restraints excluded: chain d residue 381 VAL Chi-restraints excluded: chain d residue 407 ILE Chi-restraints excluded: chain d residue 412 VAL Chi-restraints excluded: chain e residue 123 LEU Chi-restraints excluded: chain e residue 126 ILE Chi-restraints excluded: chain e residue 143 ILE Chi-restraints excluded: chain e residue 304 ASP Chi-restraints excluded: chain e residue 485 ASP Chi-restraints excluded: chain e residue 498 ASP Chi-restraints excluded: chain f residue 25 ILE Chi-restraints excluded: chain f residue 32 ASP Chi-restraints excluded: chain g residue 4 SER Chi-restraints excluded: chain g residue 10 THR Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 62 SER Chi-restraints excluded: chain g residue 69 ASP Chi-restraints excluded: chain g residue 87 ILE Chi-restraints excluded: chain g residue 107 THR Chi-restraints excluded: chain h residue 74 ASP Chi-restraints excluded: chain h residue 84 SER Chi-restraints excluded: chain i residue 5 ASN Chi-restraints excluded: chain i residue 173 ILE Chi-restraints excluded: chain i residue 198 LEU Chi-restraints excluded: chain i residue 255 ASP Chi-restraints excluded: chain i residue 318 THR Chi-restraints excluded: chain i residue 347 GLU Chi-restraints excluded: chain j residue 123 LEU Chi-restraints excluded: chain j residue 248 THR Chi-restraints excluded: chain j residue 479 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1056 random chunks: chunk 532 optimal weight: 40.0000 chunk 297 optimal weight: 9.9990 chunk 798 optimal weight: 30.0000 chunk 652 optimal weight: 6.9990 chunk 264 optimal weight: 10.0000 chunk 960 optimal weight: 3.9990 chunk 1037 optimal weight: 30.0000 chunk 855 optimal weight: 6.9990 chunk 952 optimal weight: 4.9990 chunk 327 optimal weight: 8.9990 chunk 770 optimal weight: 4.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 316 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 166 ASN ** E 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 316 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 361 GLN ** F 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 12 GLN ** H 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 157 ASN ** J 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 411 ASN ** K 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 47 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 33 GLN ** M 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 377 GLN ** T 411 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 481 ASN X 129 GLN ** Z 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 109 HIS ** c 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN g 33 GLN ** g 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8047 moved from start: 0.1653 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.054 82122 Z= 0.359 Angle : 0.669 10.793 112074 Z= 0.351 Chirality : 0.047 0.191 12870 Planarity : 0.005 0.081 14658 Dihedral : 5.255 43.882 11448 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 15.98 Ramachandran Plot: Outliers : 0.25 % Allowed : 8.42 % Favored : 91.32 % Rotamer: Outliers : 4.52 % Allowed : 17.90 % Favored : 77.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 1.20 % 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: -1.11 (0.08), residues: 10626 helix: 1.37 (0.10), residues: 2466 sheet: -0.45 (0.11), residues: 2238 loop : -1.86 (0.08), residues: 5922 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.038 0.002 TRP U 16 HIS 0.011 0.001 HIS P 18 PHE 0.021 0.002 PHE O 75 TYR 0.029 0.002 TYR L 64 ARG 0.011 0.001 ARG C 450 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3130 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 386 poor density : 2744 time to evaluate : 6.652 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: A 46 ASN cc_start: 0.8509 (t0) cc_final: 0.8255 (t0) REVERT: A 59 GLU cc_start: 0.8049 (pp20) cc_final: 0.7791 (pp20) REVERT: A 165 GLN cc_start: 0.9160 (tp40) cc_final: 0.8907 (tp40) REVERT: A 503 MET cc_start: 0.7926 (tpp) cc_final: 0.7638 (tpp) REVERT: B 1 MET cc_start: 0.8346 (tpp) cc_final: 0.8108 (tpp) REVERT: B 46 ASN cc_start: 0.8589 (t0) cc_final: 0.8270 (t0) REVERT: B 59 GLU cc_start: 0.8250 (pp20) cc_final: 0.7995 (pp20) REVERT: B 302 GLU cc_start: 0.8875 (mt-10) cc_final: 0.8641 (mt-10) REVERT: B 430 THR cc_start: 0.8902 (m) cc_final: 0.8394 (p) REVERT: C 51 LEU cc_start: 0.9583 (tp) cc_final: 0.9265 (tp) REVERT: C 213 ASP cc_start: 0.8485 (p0) cc_final: 0.8086 (p0) REVERT: C 245 LYS cc_start: 0.9233 (OUTLIER) cc_final: 0.9005 (ttmt) REVERT: C 299 CYS cc_start: 0.8803 (m) cc_final: 0.8459 (m) REVERT: C 302 GLU cc_start: 0.8493 (mp0) cc_final: 0.8197 (mp0) REVERT: C 390 GLN cc_start: 0.8860 (tm-30) cc_final: 0.8488 (tm-30) REVERT: D 199 TRP cc_start: 0.7782 (p90) cc_final: 0.7470 (p90) REVERT: D 317 ASN cc_start: 0.8352 (t0) cc_final: 0.8141 (t0) REVERT: D 351 GLN cc_start: 0.7051 (mp10) cc_final: 0.6249 (mp10) REVERT: D 490 LYS cc_start: 0.9182 (pptt) cc_final: 0.8565 (pptt) REVERT: E 30 MET cc_start: 0.7842 (mmm) cc_final: 0.7582 (mmm) REVERT: E 46 ASN cc_start: 0.7936 (t0) cc_final: 0.7705 (t0) REVERT: E 210 GLN cc_start: 0.9127 (OUTLIER) cc_final: 0.8641 (pp30) REVERT: E 242 ASP cc_start: 0.8365 (p0) cc_final: 0.8029 (p0) REVERT: E 245 LYS cc_start: 0.9234 (OUTLIER) cc_final: 0.8995 (ttmt) REVERT: E 390 GLN cc_start: 0.8831 (tm-30) cc_final: 0.8408 (tm-30) REVERT: E 498 GLU cc_start: 0.7961 (tp30) cc_final: 0.7630 (tp30) REVERT: F 118 MET cc_start: 0.8179 (mpp) cc_final: 0.7802 (mpp) REVERT: F 138 ASP cc_start: 0.7613 (p0) cc_final: 0.6512 (p0) REVERT: F 316 GLN cc_start: 0.8391 (pm20) cc_final: 0.7444 (pm20) REVERT: G 30 ASN cc_start: 0.9215 (t0) cc_final: 0.8954 (t0) REVERT: H 27 ASP cc_start: 0.8772 (p0) cc_final: 0.8404 (p0) REVERT: H 42 ARG cc_start: 0.8925 (ttt180) cc_final: 0.8713 (ttt180) REVERT: H 46 ASN cc_start: 0.8913 (t0) cc_final: 0.8334 (t0) REVERT: H 72 LYS cc_start: 0.9204 (tptp) cc_final: 0.8830 (tptp) REVERT: I 32 GLU cc_start: 0.7805 (mt-10) cc_final: 0.7593 (mt-10) REVERT: J 19 ASP cc_start: 0.8884 (m-30) cc_final: 0.8575 (m-30) REVERT: J 21 LEU cc_start: 0.9154 (tp) cc_final: 0.8741 (tp) REVERT: J 25 GLU cc_start: 0.8649 (pt0) cc_final: 0.8367 (pt0) REVERT: J 125 PHE cc_start: 0.6930 (m-80) cc_final: 0.6620 (m-80) REVERT: J 240 PHE cc_start: 0.8476 (m-80) cc_final: 0.7807 (m-10) REVERT: J 261 ASP cc_start: 0.8229 (p0) cc_final: 0.8008 (p0) REVERT: K 9 ASP cc_start: 0.8984 (t0) cc_final: 0.8744 (t0) REVERT: K 276 PHE cc_start: 0.6588 (m-10) cc_final: 0.6232 (m-10) REVERT: K 465 LEU cc_start: 0.7442 (mt) cc_final: 0.7134 (mt) REVERT: L 31 MET cc_start: 0.9077 (mmm) cc_final: 0.8808 (mmm) REVERT: L 34 MET cc_start: 0.8597 (mmm) cc_final: 0.8269 (tpp) REVERT: L 82 PHE cc_start: 0.9231 (m-80) cc_final: 0.8947 (m-80) REVERT: M 89 GLN cc_start: 0.8738 (mm-40) cc_final: 0.8447 (mm-40) REVERT: N 47 MET cc_start: 0.8380 (mmm) cc_final: 0.7989 (mmm) REVERT: N 49 TYR cc_start: 0.5120 (m-10) cc_final: 0.4403 (m-80) REVERT: N 133 ARG cc_start: 0.5162 (ttm-80) cc_final: 0.4781 (mpt180) REVERT: O 25 GLU cc_start: 0.8742 (mt-10) cc_final: 0.8460 (mt-10) REVERT: O 94 LEU cc_start: 0.8782 (mt) cc_final: 0.8561 (tp) REVERT: O 125 PHE cc_start: 0.6372 (m-80) cc_final: 0.6134 (m-80) REVERT: O 130 ASP cc_start: 0.8732 (p0) cc_final: 0.8374 (p0) REVERT: O 150 ASN cc_start: 0.8926 (t0) cc_final: 0.8554 (t0) REVERT: O 191 LYS cc_start: 0.8547 (mmtt) cc_final: 0.8205 (mmtt) REVERT: O 247 TRP cc_start: 0.6220 (m-90) cc_final: 0.5466 (m-90) REVERT: P 187 ARG cc_start: 0.6815 (tmm-80) cc_final: 0.6361 (tmm160) REVERT: P 193 MET cc_start: 0.7095 (tpp) cc_final: 0.6712 (tpp) REVERT: P 220 ASP cc_start: 0.5774 (OUTLIER) cc_final: 0.5274 (p0) REVERT: P 246 LYS cc_start: 0.7676 (ttmm) cc_final: 0.7321 (tmmt) REVERT: P 275 PHE cc_start: 0.9261 (t80) cc_final: 0.8958 (t80) REVERT: P 276 PHE cc_start: 0.6558 (m-80) cc_final: 0.6164 (m-10) REVERT: P 296 ARG cc_start: 0.8328 (mtm-85) cc_final: 0.7595 (mtm-85) REVERT: P 356 PHE cc_start: 0.8839 (OUTLIER) cc_final: 0.8608 (m-80) REVERT: P 426 TRP cc_start: 0.6627 (t-100) cc_final: 0.5793 (t-100) REVERT: P 475 LEU cc_start: 0.8745 (tp) cc_final: 0.8542 (tp) REVERT: Q 28 TYR cc_start: 0.9146 (p90) cc_final: 0.8917 (p90) REVERT: R 27 ASP cc_start: 0.8750 (p0) cc_final: 0.8389 (p0) REVERT: R 33 GLN cc_start: 0.8536 (mt0) cc_final: 0.8287 (mt0) REVERT: R 41 MET cc_start: 0.7985 (tmm) cc_final: 0.7018 (tmm) REVERT: R 83 ASP cc_start: 0.7576 (t0) cc_final: 0.7281 (t0) REVERT: T 21 LEU cc_start: 0.9159 (tp) cc_final: 0.8587 (tp) REVERT: T 25 GLU cc_start: 0.8667 (mt-10) cc_final: 0.8405 (mt-10) REVERT: T 97 PHE cc_start: 0.5605 (m-10) cc_final: 0.5358 (m-10) REVERT: T 116 ARG cc_start: 0.8053 (mmt-90) cc_final: 0.7681 (mmt-90) REVERT: T 125 PHE cc_start: 0.6346 (m-80) cc_final: 0.6024 (m-80) REVERT: T 128 MET cc_start: 0.7874 (tpp) cc_final: 0.7558 (tpp) REVERT: T 185 MET cc_start: 0.8136 (pmm) cc_final: 0.7695 (pmm) REVERT: T 240 PHE cc_start: 0.8478 (m-10) cc_final: 0.8077 (m-10) REVERT: T 278 THR cc_start: 0.7681 (m) cc_final: 0.7418 (p) REVERT: U 9 ASP cc_start: 0.9049 (t0) cc_final: 0.8768 (t0) REVERT: U 33 GLN cc_start: 0.8433 (mp10) cc_final: 0.8224 (mp10) REVERT: U 125 GLU cc_start: 0.9059 (mp0) cc_final: 0.8672 (mp0) REVERT: U 169 TYR cc_start: 0.9000 (t80) cc_final: 0.8729 (t80) REVERT: U 313 MET cc_start: 0.8153 (tpt) cc_final: 0.7934 (tpt) REVERT: U 500 LYS cc_start: 0.8949 (mppt) cc_final: 0.8662 (mppt) REVERT: V 26 ARG cc_start: 0.8969 (ptm160) cc_final: 0.8632 (ptt90) REVERT: V 30 ASN cc_start: 0.9213 (t0) cc_final: 0.8909 (t0) REVERT: V 73 PHE cc_start: 0.9169 (m-80) cc_final: 0.8963 (m-80) REVERT: V 87 ASN cc_start: 0.8718 (m-40) cc_final: 0.8486 (m-40) REVERT: W 41 MET cc_start: 0.8264 (tmm) cc_final: 0.7375 (tmm) REVERT: W 47 ILE cc_start: 0.8919 (mm) cc_final: 0.8634 (mm) REVERT: W 83 ASP cc_start: 0.7643 (t0) cc_final: 0.7425 (t0) REVERT: W 89 GLN cc_start: 0.8846 (mm110) cc_final: 0.8467 (mm110) REVERT: X 111 ARG cc_start: 0.7010 (mtt90) cc_final: 0.6624 (mtt180) REVERT: Y 21 LEU cc_start: 0.9194 (tp) cc_final: 0.8614 (tp) REVERT: Y 25 GLU cc_start: 0.8649 (mt-10) cc_final: 0.8371 (mt-10) REVERT: Y 116 ARG cc_start: 0.7947 (mpt180) cc_final: 0.6953 (mpt180) REVERT: Y 125 PHE cc_start: 0.6620 (m-80) cc_final: 0.6247 (m-80) REVERT: Y 128 MET cc_start: 0.7912 (tpt) cc_final: 0.7386 (tpt) REVERT: Y 177 ARG cc_start: 0.7633 (tpt170) cc_final: 0.7245 (tpt170) REVERT: Y 212 TYR cc_start: 0.8217 (m-10) cc_final: 0.7454 (m-10) REVERT: Y 225 ILE cc_start: 0.8967 (tp) cc_final: 0.8766 (tp) REVERT: Y 240 PHE cc_start: 0.7891 (m-10) cc_final: 0.7404 (m-10) REVERT: Y 372 TYR cc_start: 0.8402 (t80) cc_final: 0.8065 (t80) REVERT: Y 399 MET cc_start: 0.7042 (OUTLIER) cc_final: 0.6312 (tmm) REVERT: Z 9 ASP cc_start: 0.9065 (t0) cc_final: 0.8838 (t0) REVERT: Z 54 LYS cc_start: 0.9291 (ttpt) cc_final: 0.9056 (tptt) REVERT: Z 275 PHE cc_start: 0.8888 (t80) cc_final: 0.8542 (t80) REVERT: Z 287 ILE cc_start: 0.7995 (pt) cc_final: 0.7763 (pt) REVERT: Z 318 VAL cc_start: 0.5200 (p) cc_final: 0.4912 (t) REVERT: a 82 PHE cc_start: 0.9153 (m-80) cc_final: 0.8820 (m-80) REVERT: a 84 ASP cc_start: 0.7946 (OUTLIER) cc_final: 0.7676 (m-30) REVERT: b 26 ARG cc_start: 0.8321 (mmm160) cc_final: 0.8058 (mmm160) REVERT: b 27 ASP cc_start: 0.8751 (p0) cc_final: 0.8482 (p0) REVERT: b 46 ASN cc_start: 0.8778 (t0) cc_final: 0.8220 (t0) REVERT: b 48 PHE cc_start: 0.8961 (m-80) cc_final: 0.8693 (m-80) REVERT: b 72 LYS cc_start: 0.9172 (tptp) cc_final: 0.8860 (tptp) REVERT: b 104 LYS cc_start: 0.8637 (mtmm) cc_final: 0.8336 (mtmt) REVERT: c 32 GLU cc_start: 0.8500 (mm-30) cc_final: 0.8159 (mm-30) REVERT: c 108 ASP cc_start: 0.8849 (OUTLIER) cc_final: 0.8430 (t0) REVERT: d 125 PHE cc_start: 0.6362 (m-80) cc_final: 0.6046 (m-80) REVERT: d 130 ASP cc_start: 0.8757 (p0) cc_final: 0.8486 (p0) REVERT: d 223 ASN cc_start: 0.8459 (t0) cc_final: 0.7725 (t0) REVERT: d 247 TRP cc_start: 0.6556 (m-90) cc_final: 0.5928 (m-90) REVERT: e 43 TRP cc_start: 0.9027 (m100) cc_final: 0.8678 (m100) REVERT: e 312 GLN cc_start: 0.8176 (tm-30) cc_final: 0.7968 (tm-30) REVERT: e 322 ARG cc_start: 0.7282 (tmm-80) cc_final: 0.7044 (tmm-80) REVERT: e 356 PHE cc_start: 0.8795 (OUTLIER) cc_final: 0.8562 (m-80) REVERT: e 491 MET cc_start: 0.8527 (tpp) cc_final: 0.8307 (mmm) REVERT: e 500 LYS cc_start: 0.8264 (mmtm) cc_final: 0.8031 (mmtm) REVERT: f 3 LYS cc_start: 0.7615 (ptpt) cc_final: 0.7368 (ptmt) REVERT: f 28 TYR cc_start: 0.9133 (p90) cc_final: 0.8561 (p90) REVERT: f 34 MET cc_start: 0.8700 (mmm) cc_final: 0.8060 (mmm) REVERT: f 50 ARG cc_start: 0.7717 (mtm-85) cc_final: 0.7022 (mtm180) REVERT: g 27 ASP cc_start: 0.8878 (p0) cc_final: 0.8584 (p0) REVERT: g 34 ASP cc_start: 0.8498 (t70) cc_final: 0.8286 (t0) REVERT: g 41 MET cc_start: 0.8223 (tmm) cc_final: 0.7462 (tmm) REVERT: g 89 GLN cc_start: 0.8722 (mm-40) cc_final: 0.8395 (mm-40) REVERT: h 101 THR cc_start: 0.9446 (m) cc_final: 0.9178 (t) REVERT: i 19 ASP cc_start: 0.8910 (m-30) cc_final: 0.8593 (m-30) REVERT: i 125 PHE cc_start: 0.6420 (m-80) cc_final: 0.6162 (m-80) REVERT: i 130 ASP cc_start: 0.8595 (p0) cc_final: 0.8274 (p0) REVERT: i 223 ASN cc_start: 0.8577 (t0) cc_final: 0.8118 (t0) REVERT: i 300 LYS cc_start: 0.6097 (tptp) cc_final: 0.5864 (tptt) REVERT: j 9 ASP cc_start: 0.9003 (t0) cc_final: 0.8662 (t0) REVERT: j 33 GLN cc_start: 0.8549 (OUTLIER) cc_final: 0.8275 (pm20) REVERT: j 47 GLU cc_start: 0.9096 (tm-30) cc_final: 0.8734 (tm-30) REVERT: j 62 MET cc_start: 0.9245 (tpt) cc_final: 0.9044 (tpt) REVERT: j 193 MET cc_start: 0.7119 (mmp) cc_final: 0.6466 (mmp) REVERT: j 276 PHE cc_start: 0.6279 (m-80) cc_final: 0.5913 (m-80) REVERT: j 330 TRP cc_start: 0.7777 (m100) cc_final: 0.7482 (m100) REVERT: j 368 ASP cc_start: 0.8722 (p0) cc_final: 0.8380 (t0) REVERT: j 426 TRP cc_start: 0.6722 (t-100) cc_final: 0.6185 (t-100) REVERT: j 465 LEU cc_start: 0.7912 (mt) cc_final: 0.7501 (mt) REVERT: j 484 ASN cc_start: 0.7451 (m-40) cc_final: 0.7181 (m-40) outliers start: 386 outliers final: 305 residues processed: 2893 average time/residue: 0.6882 time to fit residues: 3456.1684 Evaluate side-chains 2961 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 315 poor density : 2646 time to evaluate : 6.493 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 ILE Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 35 VAL Chi-restraints excluded: chain A residue 43 GLU Chi-restraints excluded: chain A residue 58 SER Chi-restraints excluded: chain A residue 106 ASP Chi-restraints excluded: chain A residue 261 THR Chi-restraints excluded: chain A residue 282 THR Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 316 GLN Chi-restraints excluded: chain A residue 386 SER Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 416 LEU Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain B residue 35 VAL Chi-restraints excluded: chain B residue 43 GLU Chi-restraints excluded: chain B residue 58 SER Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 242 ASP Chi-restraints excluded: chain B residue 261 THR Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain B residue 284 LEU Chi-restraints excluded: chain B residue 310 ASP Chi-restraints excluded: chain B residue 311 GLU Chi-restraints excluded: chain B residue 332 ASP Chi-restraints excluded: chain B residue 386 SER Chi-restraints excluded: chain B residue 393 LEU Chi-restraints excluded: chain B residue 416 LEU Chi-restraints excluded: chain B residue 459 LEU Chi-restraints excluded: chain B residue 466 THR Chi-restraints excluded: chain B residue 497 VAL Chi-restraints excluded: chain C residue 26 ILE Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 43 GLU Chi-restraints excluded: chain C residue 50 VAL Chi-restraints excluded: chain C residue 58 SER Chi-restraints excluded: chain C residue 118 MET Chi-restraints excluded: chain C residue 182 LEU Chi-restraints excluded: chain C residue 245 LYS Chi-restraints excluded: chain C residue 269 LEU Chi-restraints excluded: chain C residue 282 THR Chi-restraints excluded: chain C residue 310 ASP Chi-restraints excluded: chain C residue 361 GLN Chi-restraints excluded: chain C residue 386 SER Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 459 LEU Chi-restraints excluded: chain C residue 483 ASN Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 504 ILE Chi-restraints excluded: chain D residue 29 VAL Chi-restraints excluded: chain D residue 35 VAL Chi-restraints excluded: chain D residue 43 GLU Chi-restraints excluded: chain D residue 58 SER Chi-restraints excluded: chain D residue 60 GLU Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 171 THR Chi-restraints excluded: chain D residue 261 THR Chi-restraints excluded: chain D residue 282 THR Chi-restraints excluded: chain D residue 330 VAL Chi-restraints excluded: chain D residue 374 ASP Chi-restraints excluded: chain D residue 393 LEU Chi-restraints excluded: chain D residue 416 LEU Chi-restraints excluded: chain D residue 459 LEU Chi-restraints excluded: chain D residue 466 THR Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 502 VAL Chi-restraints excluded: chain E residue 26 ILE Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 43 GLU Chi-restraints excluded: chain E residue 58 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 167 THR Chi-restraints excluded: chain E residue 182 LEU Chi-restraints excluded: chain E residue 206 ASN Chi-restraints excluded: chain E residue 210 GLN Chi-restraints excluded: chain E residue 245 LYS Chi-restraints excluded: chain E residue 261 THR Chi-restraints excluded: chain E residue 282 THR Chi-restraints excluded: chain E residue 294 ASP Chi-restraints excluded: chain E residue 310 ASP Chi-restraints excluded: chain E residue 386 SER Chi-restraints excluded: chain E residue 393 LEU Chi-restraints excluded: chain E residue 416 LEU Chi-restraints excluded: chain E residue 433 LYS Chi-restraints excluded: chain F residue 35 VAL Chi-restraints excluded: chain F residue 43 GLU Chi-restraints excluded: chain F residue 58 SER Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 244 ILE Chi-restraints excluded: chain F residue 261 THR Chi-restraints excluded: chain F residue 272 LEU Chi-restraints excluded: chain F residue 282 THR Chi-restraints excluded: chain F residue 311 GLU Chi-restraints excluded: chain F residue 332 ASP Chi-restraints excluded: chain F residue 350 THR Chi-restraints excluded: chain F residue 393 LEU Chi-restraints excluded: chain F residue 407 THR Chi-restraints excluded: chain F residue 426 ASN Chi-restraints excluded: chain F residue 459 LEU Chi-restraints excluded: chain G residue 11 ASN Chi-restraints excluded: chain G residue 32 ASP Chi-restraints excluded: chain G residue 78 ASP Chi-restraints excluded: chain G residue 84 ASP Chi-restraints excluded: chain G residue 98 GLU Chi-restraints excluded: chain H residue 4 SER Chi-restraints excluded: chain H residue 10 THR Chi-restraints excluded: chain H residue 68 ASP Chi-restraints excluded: chain H residue 69 ASP Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 90 LEU Chi-restraints excluded: chain H residue 95 THR Chi-restraints excluded: chain I residue 35 ILE Chi-restraints excluded: chain I residue 74 ASP Chi-restraints excluded: chain I residue 105 THR Chi-restraints excluded: chain I residue 126 ASP Chi-restraints excluded: chain J residue 9 ASP Chi-restraints excluded: chain J residue 57 SER Chi-restraints excluded: chain J residue 356 SER Chi-restraints excluded: chain J residue 381 VAL Chi-restraints excluded: chain J residue 408 SER Chi-restraints excluded: chain K residue 16 TRP Chi-restraints excluded: chain K residue 51 PHE Chi-restraints excluded: chain K residue 123 LEU Chi-restraints excluded: chain K residue 143 ILE Chi-restraints excluded: chain K residue 308 VAL Chi-restraints excluded: chain K residue 334 VAL Chi-restraints excluded: chain K residue 430 THR Chi-restraints excluded: chain K residue 482 LEU Chi-restraints excluded: chain L residue 32 ASP Chi-restraints excluded: chain L residue 41 ASP Chi-restraints excluded: chain L residue 55 ILE Chi-restraints excluded: chain L residue 84 ASP Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 23 VAL Chi-restraints excluded: chain M residue 62 SER Chi-restraints excluded: chain M residue 69 ASP Chi-restraints excluded: chain M residue 85 THR Chi-restraints excluded: chain M residue 97 GLU Chi-restraints excluded: chain M residue 106 ILE Chi-restraints excluded: chain N residue 35 ILE Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 74 ASP Chi-restraints excluded: chain N residue 78 LEU Chi-restraints excluded: chain N residue 84 SER Chi-restraints excluded: chain N residue 113 VAL Chi-restraints excluded: chain O residue 5 ASN Chi-restraints excluded: chain O residue 57 SER Chi-restraints excluded: chain O residue 78 PHE Chi-restraints excluded: chain O residue 101 VAL Chi-restraints excluded: chain O residue 172 VAL Chi-restraints excluded: chain O residue 173 ILE Chi-restraints excluded: chain O residue 225 ILE Chi-restraints excluded: chain O residue 255 ASP Chi-restraints excluded: chain O residue 264 TRP Chi-restraints excluded: chain O residue 306 THR Chi-restraints excluded: chain O residue 381 VAL Chi-restraints excluded: chain P residue 18 HIS Chi-restraints excluded: chain P residue 123 LEU Chi-restraints excluded: chain P residue 143 ILE Chi-restraints excluded: chain P residue 180 VAL Chi-restraints excluded: chain P residue 220 ASP Chi-restraints excluded: chain P residue 311 ASP Chi-restraints excluded: chain P residue 356 PHE Chi-restraints excluded: chain P residue 479 LEU Chi-restraints excluded: chain Q residue 25 ILE Chi-restraints excluded: chain Q residue 32 ASP Chi-restraints excluded: chain Q residue 43 VAL Chi-restraints excluded: chain Q residue 55 ILE Chi-restraints excluded: chain Q residue 78 ASP Chi-restraints excluded: chain R residue 47 ILE Chi-restraints excluded: chain R residue 62 SER Chi-restraints excluded: chain R residue 69 ASP Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 85 THR Chi-restraints excluded: chain R residue 106 ILE Chi-restraints excluded: chain S residue 53 LEU Chi-restraints excluded: chain S residue 74 ASP Chi-restraints excluded: chain S residue 98 ASP Chi-restraints excluded: chain S residue 100 THR Chi-restraints excluded: chain S residue 101 THR Chi-restraints excluded: chain S residue 105 THR Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 113 VAL Chi-restraints excluded: chain S residue 126 ASP Chi-restraints excluded: chain T residue 9 ASP Chi-restraints excluded: chain T residue 164 THR Chi-restraints excluded: chain T residue 206 THR Chi-restraints excluded: chain T residue 255 ASP Chi-restraints excluded: chain T residue 318 THR Chi-restraints excluded: chain T residue 381 VAL Chi-restraints excluded: chain U residue 143 ILE Chi-restraints excluded: chain U residue 146 ILE Chi-restraints excluded: chain U residue 171 MET Chi-restraints excluded: chain U residue 193 MET Chi-restraints excluded: chain U residue 310 SER Chi-restraints excluded: chain U residue 334 VAL Chi-restraints excluded: chain U residue 338 LYS Chi-restraints excluded: chain U residue 386 LEU Chi-restraints excluded: chain U residue 479 LEU Chi-restraints excluded: chain U residue 482 LEU Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain V residue 84 ASP Chi-restraints excluded: chain W residue 62 SER Chi-restraints excluded: chain W residue 68 ASP Chi-restraints excluded: chain W residue 69 ASP Chi-restraints excluded: chain W residue 85 THR Chi-restraints excluded: chain W residue 101 VAL Chi-restraints excluded: chain W residue 105 VAL Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 113 VAL Chi-restraints excluded: chain X residue 120 LEU Chi-restraints excluded: chain X residue 138 THR Chi-restraints excluded: chain X residue 146 TYR Chi-restraints excluded: chain Y residue 9 ASP Chi-restraints excluded: chain Y residue 78 PHE Chi-restraints excluded: chain Y residue 198 LEU Chi-restraints excluded: chain Y residue 229 THR Chi-restraints excluded: chain Y residue 394 THR Chi-restraints excluded: chain Y residue 399 MET Chi-restraints excluded: chain Z residue 123 LEU Chi-restraints excluded: chain Z residue 126 ILE Chi-restraints excluded: chain Z residue 137 LEU Chi-restraints excluded: chain Z residue 156 ASP Chi-restraints excluded: chain Z residue 180 VAL Chi-restraints excluded: chain Z residue 265 LEU Chi-restraints excluded: chain Z residue 311 ASP Chi-restraints excluded: chain Z residue 334 VAL Chi-restraints excluded: chain Z residue 386 LEU Chi-restraints excluded: chain Z residue 414 LEU Chi-restraints excluded: chain Z residue 479 LEU Chi-restraints excluded: chain a residue 32 ASP Chi-restraints excluded: chain a residue 55 ILE Chi-restraints excluded: chain a residue 84 ASP Chi-restraints excluded: chain b residue 4 SER Chi-restraints excluded: chain b residue 10 THR Chi-restraints excluded: chain b residue 22 MET Chi-restraints excluded: chain b residue 41 MET Chi-restraints excluded: chain b residue 47 ILE Chi-restraints excluded: chain b residue 68 ASP Chi-restraints excluded: chain b residue 69 ASP Chi-restraints excluded: chain b residue 78 ILE Chi-restraints excluded: chain b residue 83 ASP Chi-restraints excluded: chain b residue 85 THR Chi-restraints excluded: chain b residue 105 VAL Chi-restraints excluded: chain b residue 106 ILE Chi-restraints excluded: chain b residue 107 THR Chi-restraints excluded: chain c residue 18 SER Chi-restraints excluded: chain c residue 26 SER Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 92 LEU Chi-restraints excluded: chain c residue 105 THR Chi-restraints excluded: chain c residue 108 ASP Chi-restraints excluded: chain c residue 120 LEU Chi-restraints excluded: chain d residue 5 ASN Chi-restraints excluded: chain d residue 57 SER Chi-restraints excluded: chain d residue 78 PHE Chi-restraints excluded: chain d residue 119 THR Chi-restraints excluded: chain d residue 225 ILE Chi-restraints excluded: chain d residue 246 VAL Chi-restraints excluded: chain d residue 264 TRP Chi-restraints excluded: chain d residue 300 LYS Chi-restraints excluded: chain d residue 304 LYS Chi-restraints excluded: chain d residue 306 THR Chi-restraints excluded: chain d residue 317 VAL Chi-restraints excluded: chain d residue 373 ILE Chi-restraints excluded: chain d residue 381 VAL Chi-restraints excluded: chain d residue 407 ILE Chi-restraints excluded: chain d residue 412 VAL Chi-restraints excluded: chain e residue 31 LYS Chi-restraints excluded: chain e residue 123 LEU Chi-restraints excluded: chain e residue 143 ILE Chi-restraints excluded: chain e residue 170 LEU Chi-restraints excluded: chain e residue 302 ASP Chi-restraints excluded: chain e residue 304 ASP Chi-restraints excluded: chain e residue 356 PHE Chi-restraints excluded: chain e residue 485 ASP Chi-restraints excluded: chain e residue 498 ASP Chi-restraints excluded: chain f residue 25 ILE Chi-restraints excluded: chain f residue 32 ASP Chi-restraints excluded: chain f residue 43 VAL Chi-restraints excluded: chain f residue 55 ILE Chi-restraints excluded: chain f residue 98 GLU Chi-restraints excluded: chain g residue 4 SER Chi-restraints excluded: chain g residue 10 THR Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 62 SER Chi-restraints excluded: chain g residue 69 ASP Chi-restraints excluded: chain g residue 85 THR Chi-restraints excluded: chain g residue 87 ILE Chi-restraints excluded: chain g residue 106 ILE Chi-restraints excluded: chain g residue 107 THR Chi-restraints excluded: chain h residue 25 LEU Chi-restraints excluded: chain h residue 53 LEU Chi-restraints excluded: chain h residue 74 ASP Chi-restraints excluded: chain h residue 84 SER Chi-restraints excluded: chain h residue 105 THR Chi-restraints excluded: chain i residue 5 ASN Chi-restraints excluded: chain i residue 9 ASP Chi-restraints excluded: chain i residue 56 SER Chi-restraints excluded: chain i residue 57 SER Chi-restraints excluded: chain i residue 173 ILE Chi-restraints excluded: chain i residue 198 LEU Chi-restraints excluded: chain i residue 229 THR Chi-restraints excluded: chain i residue 255 ASP Chi-restraints excluded: chain i residue 264 TRP Chi-restraints excluded: chain i residue 318 THR Chi-restraints excluded: chain i residue 347 GLU Chi-restraints excluded: chain i residue 356 SER Chi-restraints excluded: chain j residue 33 GLN Chi-restraints excluded: chain j residue 123 LEU Chi-restraints excluded: chain j residue 248 THR Chi-restraints excluded: chain j residue 488 VAL Chi-restraints excluded: chain j residue 497 CYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1056 random chunks: chunk 949 optimal weight: 1.9990 chunk 722 optimal weight: 9.9990 chunk 498 optimal weight: 20.0000 chunk 106 optimal weight: 8.9990 chunk 458 optimal weight: 0.9990 chunk 645 optimal weight: 10.0000 chunk 964 optimal weight: 3.9990 chunk 1020 optimal weight: 4.9990 chunk 503 optimal weight: 3.9990 chunk 913 optimal weight: 8.9990 chunk 275 optimal weight: 0.6980 overall best weight: 2.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 351 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 361 GLN A 440 GLN ** B 353 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 361 GLN B 455 GLN C 210 GLN ** C 316 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 166 ASN ** E 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 361 GLN ** F 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 356 GLN ** F 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 87 ASN H 33 GLN ** H 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 109 HIS ** J 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 157 ASN ** J 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 333 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 411 ASN ** K 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 12 GLN M 33 GLN ** M 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 12 GLN ** R 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 35 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 377 GLN ** T 411 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 129 GLN Y 196 ASN ** Z 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 64 GLN ** c 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 18 HIS ** e 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 57 ASN ** e 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN g 33 GLN ** g 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 411 ASN Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8002 moved from start: 0.1843 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 82122 Z= 0.194 Angle : 0.613 12.280 112074 Z= 0.315 Chirality : 0.045 0.191 12870 Planarity : 0.005 0.065 14658 Dihedral : 4.970 41.306 11448 Min Nonbonded Distance : 2.086 Molprobity Statistics. All-atom Clashscore : 13.23 Ramachandran Plot: Outliers : 0.25 % Allowed : 7.54 % Favored : 92.21 % Rotamer: Outliers : 3.92 % Allowed : 20.99 % Favored : 75.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 1.20 % 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: -1.02 (0.08), residues: 10626 helix: 1.43 (0.10), residues: 2538 sheet: -0.42 (0.11), residues: 2202 loop : -1.81 (0.08), residues: 5886 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRP K 330 HIS 0.008 0.001 HIS P 18 PHE 0.031 0.001 PHE a 73 TYR 0.025 0.001 TYR f 64 ARG 0.013 0.000 ARG C 450 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3172 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 335 poor density : 2837 time to evaluate : 6.618 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 1 MET cc_start: 0.7510 (mmt) cc_final: 0.7251 (mmt) REVERT: A 46 ASN cc_start: 0.8439 (t0) cc_final: 0.8211 (t0) REVERT: A 165 GLN cc_start: 0.9149 (tp40) cc_final: 0.8844 (tp40) REVERT: A 245 LYS cc_start: 0.9161 (tttp) cc_final: 0.8957 (tttp) REVERT: A 503 MET cc_start: 0.7858 (tpp) cc_final: 0.7573 (tpp) REVERT: B 46 ASN cc_start: 0.8477 (t0) cc_final: 0.8177 (t0) REVERT: B 302 GLU cc_start: 0.8816 (mt-10) cc_final: 0.8558 (mt-10) REVERT: B 417 GLN cc_start: 0.8974 (tp40) cc_final: 0.8751 (tp40) REVERT: B 466 THR cc_start: 0.9062 (m) cc_final: 0.8852 (p) REVERT: C 51 LEU cc_start: 0.9571 (tp) cc_final: 0.9256 (tp) REVERT: C 213 ASP cc_start: 0.8348 (p0) cc_final: 0.7812 (p0) REVERT: C 245 LYS cc_start: 0.9218 (OUTLIER) cc_final: 0.8910 (ttmt) REVERT: C 299 CYS cc_start: 0.8738 (m) cc_final: 0.8375 (m) REVERT: C 302 GLU cc_start: 0.8493 (OUTLIER) cc_final: 0.8174 (mp0) REVERT: C 390 GLN cc_start: 0.8838 (tm-30) cc_final: 0.8442 (tm-30) REVERT: D 199 TRP cc_start: 0.7674 (p90) cc_final: 0.7422 (p90) REVERT: D 245 LYS cc_start: 0.9285 (tttm) cc_final: 0.9010 (ttmt) REVERT: D 317 ASN cc_start: 0.8296 (t0) cc_final: 0.8077 (t0) REVERT: E 30 MET cc_start: 0.7874 (mmm) cc_final: 0.7645 (mmm) REVERT: E 46 ASN cc_start: 0.7849 (t0) cc_final: 0.7534 (t0) REVERT: E 155 GLN cc_start: 0.8555 (tt0) cc_final: 0.8327 (tt0) REVERT: E 245 LYS cc_start: 0.9226 (OUTLIER) cc_final: 0.8882 (ttmt) REVERT: E 256 ASN cc_start: 0.9051 (t0) cc_final: 0.8804 (t0) REVERT: E 498 GLU cc_start: 0.7973 (tp30) cc_final: 0.7648 (tp30) REVERT: F 118 MET cc_start: 0.8197 (mpp) cc_final: 0.7790 (mpp) REVERT: F 138 ASP cc_start: 0.7979 (p0) cc_final: 0.7322 (p0) REVERT: F 316 GLN cc_start: 0.8344 (pm20) cc_final: 0.7505 (pm20) REVERT: F 351 GLN cc_start: 0.8171 (pm20) cc_final: 0.7652 (pm20) REVERT: G 26 ARG cc_start: 0.9023 (ttp80) cc_final: 0.7929 (ttt90) REVERT: G 30 ASN cc_start: 0.9143 (t0) cc_final: 0.8870 (t0) REVERT: H 27 ASP cc_start: 0.8717 (p0) cc_final: 0.8336 (p0) REVERT: H 46 ASN cc_start: 0.8872 (t0) cc_final: 0.8240 (t0) REVERT: H 72 LYS cc_start: 0.9169 (tptp) cc_final: 0.8858 (tptp) REVERT: I 89 PHE cc_start: 0.8529 (p90) cc_final: 0.8298 (p90) REVERT: J 19 ASP cc_start: 0.8802 (m-30) cc_final: 0.8509 (m-30) REVERT: J 21 LEU cc_start: 0.9099 (tp) cc_final: 0.8664 (tp) REVERT: J 25 GLU cc_start: 0.8557 (pt0) cc_final: 0.8285 (pt0) REVERT: J 125 PHE cc_start: 0.6846 (m-80) cc_final: 0.6591 (m-80) REVERT: J 128 MET cc_start: 0.7664 (tpp) cc_final: 0.7450 (tpp) REVERT: J 191 LYS cc_start: 0.8420 (mmmt) cc_final: 0.8215 (mmmt) REVERT: J 261 ASP cc_start: 0.8261 (p0) cc_final: 0.7941 (p0) REVERT: J 342 LYS cc_start: 0.9094 (pttm) cc_final: 0.8726 (pttm) REVERT: K 33 GLN cc_start: 0.8560 (OUTLIER) cc_final: 0.8242 (pm20) REVERT: K 54 LYS cc_start: 0.9476 (tptt) cc_final: 0.9269 (tppt) REVERT: K 276 PHE cc_start: 0.6608 (m-10) cc_final: 0.6220 (m-10) REVERT: K 465 LEU cc_start: 0.7509 (mt) cc_final: 0.7234 (mt) REVERT: K 491 MET cc_start: 0.8723 (tpp) cc_final: 0.8416 (mmm) REVERT: L 31 MET cc_start: 0.9047 (mmm) cc_final: 0.8801 (mmm) REVERT: L 34 MET cc_start: 0.8628 (mmm) cc_final: 0.7645 (mmm) REVERT: L 82 PHE cc_start: 0.9216 (m-80) cc_final: 0.8860 (m-80) REVERT: M 89 GLN cc_start: 0.8785 (mm-40) cc_final: 0.8450 (mm-40) REVERT: N 41 GLU cc_start: 0.7593 (tm-30) cc_final: 0.7138 (tm-30) REVERT: N 49 TYR cc_start: 0.4990 (m-10) cc_final: 0.4219 (m-80) REVERT: N 133 ARG cc_start: 0.5125 (ttm-80) cc_final: 0.4754 (mpt180) REVERT: O 25 GLU cc_start: 0.8730 (mt-10) cc_final: 0.8442 (mt-10) REVERT: O 35 ASN cc_start: 0.7933 (t0) cc_final: 0.7260 (t0) REVERT: O 125 PHE cc_start: 0.6335 (m-80) cc_final: 0.6064 (m-80) REVERT: O 128 MET cc_start: 0.8249 (mmm) cc_final: 0.7915 (tpp) REVERT: O 150 ASN cc_start: 0.8840 (t0) cc_final: 0.8472 (t0) REVERT: O 191 LYS cc_start: 0.8579 (mmtt) cc_final: 0.8171 (mmtt) REVERT: O 247 TRP cc_start: 0.6333 (m-90) cc_final: 0.5564 (m-90) REVERT: O 399 MET cc_start: 0.6619 (OUTLIER) cc_final: 0.5812 (tmm) REVERT: P 9 ASP cc_start: 0.9044 (t0) cc_final: 0.8813 (t0) REVERT: P 187 ARG cc_start: 0.6827 (tmm-80) cc_final: 0.6400 (tmm160) REVERT: P 193 MET cc_start: 0.7224 (tpp) cc_final: 0.6828 (tpp) REVERT: P 220 ASP cc_start: 0.5700 (OUTLIER) cc_final: 0.5180 (p0) REVERT: P 246 LYS cc_start: 0.7706 (ttmm) cc_final: 0.7369 (tmmt) REVERT: P 275 PHE cc_start: 0.9231 (t80) cc_final: 0.8878 (t80) REVERT: P 276 PHE cc_start: 0.6635 (m-80) cc_final: 0.6228 (m-10) REVERT: P 296 ARG cc_start: 0.8327 (mtm-85) cc_final: 0.7602 (mtm-85) REVERT: P 356 PHE cc_start: 0.8790 (OUTLIER) cc_final: 0.8553 (m-80) REVERT: P 426 TRP cc_start: 0.6717 (t-100) cc_final: 0.5932 (t-100) REVERT: P 475 LEU cc_start: 0.8747 (tp) cc_final: 0.8502 (tp) REVERT: Q 34 MET cc_start: 0.8717 (mmm) cc_final: 0.8222 (mmm) REVERT: Q 59 GLN cc_start: 0.8507 (mm110) cc_final: 0.8253 (mm110) REVERT: R 27 ASP cc_start: 0.8733 (p0) cc_final: 0.8337 (p0) REVERT: R 33 GLN cc_start: 0.8655 (mt0) cc_final: 0.8333 (tt0) REVERT: R 41 MET cc_start: 0.7930 (tmm) cc_final: 0.7035 (tmm) REVERT: R 83 ASP cc_start: 0.7662 (t0) cc_final: 0.7346 (t0) REVERT: S 111 ARG cc_start: 0.7488 (mtt90) cc_final: 0.7246 (mtt180) REVERT: T 21 LEU cc_start: 0.9141 (tp) cc_final: 0.8552 (tp) REVERT: T 25 GLU cc_start: 0.8636 (mt-10) cc_final: 0.8317 (mt-10) REVERT: T 116 ARG cc_start: 0.7938 (mmt-90) cc_final: 0.7699 (mmt-90) REVERT: T 125 PHE cc_start: 0.6439 (m-80) cc_final: 0.6156 (m-80) REVERT: T 185 MET cc_start: 0.8131 (pmm) cc_final: 0.7620 (pmm) REVERT: T 240 PHE cc_start: 0.8418 (m-10) cc_final: 0.8065 (m-10) REVERT: T 344 GLU cc_start: 0.8847 (pt0) cc_final: 0.8547 (pm20) REVERT: U 9 ASP cc_start: 0.9007 (t0) cc_final: 0.8721 (t0) REVERT: U 125 GLU cc_start: 0.9073 (mp0) cc_final: 0.8698 (mp0) REVERT: U 156 ASP cc_start: 0.8602 (t0) cc_final: 0.8400 (m-30) REVERT: U 313 MET cc_start: 0.8154 (tpt) cc_final: 0.7943 (tpt) REVERT: U 338 LYS cc_start: 0.6714 (OUTLIER) cc_final: 0.5776 (pttm) REVERT: U 500 LYS cc_start: 0.8971 (mppt) cc_final: 0.8673 (mppt) REVERT: V 30 ASN cc_start: 0.9192 (t0) cc_final: 0.8775 (t0) REVERT: V 87 ASN cc_start: 0.8739 (m-40) cc_final: 0.8533 (m-40) REVERT: W 41 MET cc_start: 0.8113 (tmm) cc_final: 0.7150 (tmm) REVERT: W 83 ASP cc_start: 0.7552 (t0) cc_final: 0.7322 (t0) REVERT: W 89 GLN cc_start: 0.8802 (mm110) cc_final: 0.8441 (mm110) REVERT: Y 21 LEU cc_start: 0.9162 (tp) cc_final: 0.8533 (tp) REVERT: Y 25 GLU cc_start: 0.8642 (mt-10) cc_final: 0.8331 (mt-10) REVERT: Y 116 ARG cc_start: 0.7916 (mpt180) cc_final: 0.6864 (mpt180) REVERT: Y 125 PHE cc_start: 0.6614 (m-80) cc_final: 0.6236 (m-80) REVERT: Y 167 TRP cc_start: 0.5829 (OUTLIER) cc_final: 0.5541 (m-10) REVERT: Y 177 ARG cc_start: 0.7551 (tpt170) cc_final: 0.7107 (tpt170) REVERT: Y 223 ASN cc_start: 0.8298 (t0) cc_final: 0.7838 (t0) REVERT: Y 240 PHE cc_start: 0.7881 (m-10) cc_final: 0.7373 (m-10) REVERT: Y 372 TYR cc_start: 0.8449 (t80) cc_final: 0.8086 (t80) REVERT: Z 187 ARG cc_start: 0.6951 (tmm-80) cc_final: 0.6670 (tmm-80) REVERT: Z 275 PHE cc_start: 0.8803 (t80) cc_final: 0.8489 (t80) REVERT: Z 287 ILE cc_start: 0.8108 (pt) cc_final: 0.7904 (pt) REVERT: a 26 ARG cc_start: 0.8879 (ttp-170) cc_final: 0.8592 (ttp80) REVERT: a 34 MET cc_start: 0.8486 (mmm) cc_final: 0.7465 (mmm) REVERT: a 82 PHE cc_start: 0.9143 (m-80) cc_final: 0.8867 (m-80) REVERT: a 84 ASP cc_start: 0.7914 (OUTLIER) cc_final: 0.7620 (m-30) REVERT: a 87 ASN cc_start: 0.8584 (m110) cc_final: 0.8167 (m-40) REVERT: b 26 ARG cc_start: 0.8308 (mmm160) cc_final: 0.8008 (mmm160) REVERT: b 27 ASP cc_start: 0.8697 (p0) cc_final: 0.8339 (p0) REVERT: b 46 ASN cc_start: 0.8653 (t0) cc_final: 0.8018 (t0) REVERT: b 72 LYS cc_start: 0.9165 (tptp) cc_final: 0.8773 (tptp) REVERT: c 32 GLU cc_start: 0.8445 (mm-30) cc_final: 0.8144 (mm-30) REVERT: d 125 PHE cc_start: 0.6326 (m-80) cc_final: 0.5994 (m-80) REVERT: d 130 ASP cc_start: 0.8752 (p0) cc_final: 0.8494 (p0) REVERT: d 133 ILE cc_start: 0.8902 (tp) cc_final: 0.8692 (tp) REVERT: d 223 ASN cc_start: 0.8386 (t0) cc_final: 0.7575 (t0) REVERT: d 247 TRP cc_start: 0.6624 (m-90) cc_final: 0.5995 (m-90) REVERT: e 43 TRP cc_start: 0.8977 (m100) cc_final: 0.8671 (m100) REVERT: e 169 TYR cc_start: 0.8611 (t80) cc_final: 0.8389 (t80) REVERT: e 187 ARG cc_start: 0.7106 (tmm-80) cc_final: 0.6733 (tmm-80) REVERT: e 275 PHE cc_start: 0.8352 (t80) cc_final: 0.7991 (t80) REVERT: e 296 ARG cc_start: 0.8220 (ptt-90) cc_final: 0.7828 (mtm-85) REVERT: e 312 GLN cc_start: 0.8102 (tm-30) cc_final: 0.7809 (tm-30) REVERT: e 313 MET cc_start: 0.8995 (mmm) cc_final: 0.8603 (mmm) REVERT: e 322 ARG cc_start: 0.7291 (tmm-80) cc_final: 0.6991 (tmm-80) REVERT: e 323 MET cc_start: 0.7852 (ttt) cc_final: 0.7452 (ttt) REVERT: e 356 PHE cc_start: 0.8687 (OUTLIER) cc_final: 0.8382 (m-80) REVERT: e 358 TRP cc_start: 0.7270 (m100) cc_final: 0.6953 (m100) REVERT: e 500 LYS cc_start: 0.8235 (mmtm) cc_final: 0.7986 (mmtm) REVERT: f 34 MET cc_start: 0.8720 (mmm) cc_final: 0.8418 (mmm) REVERT: f 50 ARG cc_start: 0.7706 (mtm-85) cc_final: 0.7476 (mtm180) REVERT: g 27 ASP cc_start: 0.8829 (p0) cc_final: 0.8555 (p0) REVERT: g 34 ASP cc_start: 0.8422 (t70) cc_final: 0.8191 (t0) REVERT: g 41 MET cc_start: 0.8079 (tmm) cc_final: 0.7326 (tmm) REVERT: g 89 GLN cc_start: 0.8752 (mm-40) cc_final: 0.8359 (mm-40) REVERT: i 19 ASP cc_start: 0.8848 (m-30) cc_final: 0.8550 (m-30) REVERT: i 125 PHE cc_start: 0.6371 (m-80) cc_final: 0.6090 (m-80) REVERT: i 130 ASP cc_start: 0.8550 (p0) cc_final: 0.8247 (p0) REVERT: i 144 LYS cc_start: 0.8593 (mmmt) cc_final: 0.8326 (mmmt) REVERT: i 223 ASN cc_start: 0.8292 (t0) cc_final: 0.7915 (t0) REVERT: i 372 TYR cc_start: 0.8229 (t80) cc_final: 0.7756 (t80) REVERT: i 373 ILE cc_start: 0.8899 (mt) cc_final: 0.8681 (mt) REVERT: j 7 ASN cc_start: 0.8441 (p0) cc_final: 0.8241 (p0) REVERT: j 9 ASP cc_start: 0.8985 (t0) cc_final: 0.8675 (t0) REVERT: j 33 GLN cc_start: 0.8590 (OUTLIER) cc_final: 0.8340 (pm20) REVERT: j 47 GLU cc_start: 0.9066 (tm-30) cc_final: 0.8687 (tm-30) REVERT: j 125 GLU cc_start: 0.8651 (mp0) cc_final: 0.8353 (pm20) REVERT: j 276 PHE cc_start: 0.6131 (m-80) cc_final: 0.5843 (m-80) REVERT: j 301 PHE cc_start: 0.8109 (m-80) cc_final: 0.7800 (m-80) REVERT: j 312 GLN cc_start: 0.8396 (tm-30) cc_final: 0.7801 (tm-30) REVERT: j 330 TRP cc_start: 0.7666 (m100) cc_final: 0.7432 (m100) REVERT: j 368 ASP cc_start: 0.8715 (p0) cc_final: 0.8370 (t0) REVERT: j 426 TRP cc_start: 0.6645 (t-100) cc_final: 0.5986 (t-100) REVERT: j 484 ASN cc_start: 0.7332 (m-40) cc_final: 0.7105 (m-40) outliers start: 335 outliers final: 251 residues processed: 2957 average time/residue: 0.7030 time to fit residues: 3608.2374 Evaluate side-chains 2982 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 263 poor density : 2719 time to evaluate : 7.865 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 ILE Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 43 GLU Chi-restraints excluded: chain A residue 58 SER Chi-restraints excluded: chain A residue 127 THR Chi-restraints excluded: chain A residue 261 THR Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 316 GLN Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain B residue 43 GLU Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 96 VAL Chi-restraints excluded: chain B residue 242 ASP Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain B residue 284 LEU Chi-restraints excluded: chain B residue 310 ASP Chi-restraints excluded: chain B residue 311 GLU Chi-restraints excluded: chain B residue 332 ASP Chi-restraints excluded: chain B residue 393 LEU Chi-restraints excluded: chain B residue 459 LEU Chi-restraints excluded: chain C residue 50 VAL Chi-restraints excluded: chain C residue 58 SER Chi-restraints excluded: chain C residue 96 VAL Chi-restraints excluded: chain C residue 118 MET Chi-restraints excluded: chain C residue 182 LEU Chi-restraints excluded: chain C residue 210 GLN Chi-restraints excluded: chain C residue 245 LYS Chi-restraints excluded: chain C residue 282 THR Chi-restraints excluded: chain C residue 302 GLU Chi-restraints excluded: chain C residue 310 ASP Chi-restraints excluded: chain C residue 311 GLU Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 490 LYS Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain D residue 29 VAL Chi-restraints excluded: chain D residue 43 GLU Chi-restraints excluded: chain D residue 58 SER Chi-restraints excluded: chain D residue 60 GLU Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 244 ILE Chi-restraints excluded: chain D residue 282 THR Chi-restraints excluded: chain D residue 374 ASP Chi-restraints excluded: chain D residue 393 LEU Chi-restraints excluded: chain D residue 459 LEU Chi-restraints excluded: chain E residue 43 GLU Chi-restraints excluded: chain E residue 58 SER Chi-restraints excluded: chain E residue 167 THR Chi-restraints excluded: chain E residue 206 ASN Chi-restraints excluded: chain E residue 245 LYS Chi-restraints excluded: chain E residue 310 ASP Chi-restraints excluded: chain E residue 381 GLU Chi-restraints excluded: chain E residue 393 LEU Chi-restraints excluded: chain E residue 416 LEU Chi-restraints excluded: chain E residue 483 ASN Chi-restraints excluded: chain F residue 35 VAL Chi-restraints excluded: chain F residue 58 SER Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 182 LEU Chi-restraints excluded: chain F residue 244 ILE Chi-restraints excluded: chain F residue 261 THR Chi-restraints excluded: chain F residue 272 LEU Chi-restraints excluded: chain F residue 311 GLU Chi-restraints excluded: chain F residue 332 ASP Chi-restraints excluded: chain F residue 350 THR Chi-restraints excluded: chain F residue 386 SER Chi-restraints excluded: chain F residue 393 LEU Chi-restraints excluded: chain F residue 407 THR Chi-restraints excluded: chain F residue 413 LEU Chi-restraints excluded: chain G residue 11 ASN Chi-restraints excluded: chain G residue 32 ASP Chi-restraints excluded: chain G residue 78 ASP Chi-restraints excluded: chain G residue 84 ASP Chi-restraints excluded: chain G residue 98 GLU Chi-restraints excluded: chain H residue 10 THR Chi-restraints excluded: chain H residue 68 ASP Chi-restraints excluded: chain H residue 69 ASP Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 83 ASP Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain I residue 35 ILE Chi-restraints excluded: chain I residue 74 ASP Chi-restraints excluded: chain I residue 126 ASP Chi-restraints excluded: chain J residue 9 ASP Chi-restraints excluded: chain J residue 38 LEU Chi-restraints excluded: chain J residue 57 SER Chi-restraints excluded: chain J residue 172 VAL Chi-restraints excluded: chain J residue 225 ILE Chi-restraints excluded: chain J residue 229 THR Chi-restraints excluded: chain J residue 381 VAL Chi-restraints excluded: chain K residue 17 LEU Chi-restraints excluded: chain K residue 33 GLN Chi-restraints excluded: chain K residue 47 GLU Chi-restraints excluded: chain K residue 123 LEU Chi-restraints excluded: chain K residue 308 VAL Chi-restraints excluded: chain K residue 386 LEU Chi-restraints excluded: chain K residue 482 LEU Chi-restraints excluded: chain L residue 11 ASN Chi-restraints excluded: chain L residue 32 ASP Chi-restraints excluded: chain L residue 55 ILE Chi-restraints excluded: chain L residue 84 ASP Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 23 VAL Chi-restraints excluded: chain M residue 62 SER Chi-restraints excluded: chain M residue 69 ASP Chi-restraints excluded: chain M residue 85 THR Chi-restraints excluded: chain M residue 106 ILE Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 74 ASP Chi-restraints excluded: chain N residue 78 LEU Chi-restraints excluded: chain N residue 84 SER Chi-restraints excluded: chain N residue 88 SER Chi-restraints excluded: chain N residue 113 VAL Chi-restraints excluded: chain O residue 5 ASN Chi-restraints excluded: chain O residue 57 SER Chi-restraints excluded: chain O residue 172 VAL Chi-restraints excluded: chain O residue 173 ILE Chi-restraints excluded: chain O residue 229 THR Chi-restraints excluded: chain O residue 255 ASP Chi-restraints excluded: chain O residue 306 THR Chi-restraints excluded: chain O residue 349 LEU Chi-restraints excluded: chain O residue 381 VAL Chi-restraints excluded: chain O residue 399 MET Chi-restraints excluded: chain P residue 18 HIS Chi-restraints excluded: chain P residue 123 LEU Chi-restraints excluded: chain P residue 143 ILE Chi-restraints excluded: chain P residue 150 LEU Chi-restraints excluded: chain P residue 180 VAL Chi-restraints excluded: chain P residue 220 ASP Chi-restraints excluded: chain P residue 311 ASP Chi-restraints excluded: chain P residue 356 PHE Chi-restraints excluded: chain P residue 386 LEU Chi-restraints excluded: chain P residue 473 LEU Chi-restraints excluded: chain Q residue 25 ILE Chi-restraints excluded: chain Q residue 32 ASP Chi-restraints excluded: chain Q residue 43 VAL Chi-restraints excluded: chain Q residue 55 ILE Chi-restraints excluded: chain Q residue 78 ASP Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 47 ILE Chi-restraints excluded: chain R residue 62 SER Chi-restraints excluded: chain R residue 68 ASP Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 85 THR Chi-restraints excluded: chain R residue 87 ILE Chi-restraints excluded: chain R residue 101 VAL Chi-restraints excluded: chain S residue 25 LEU Chi-restraints excluded: chain S residue 53 LEU Chi-restraints excluded: chain S residue 74 ASP Chi-restraints excluded: chain S residue 98 ASP Chi-restraints excluded: chain S residue 101 THR Chi-restraints excluded: chain S residue 105 THR Chi-restraints excluded: chain S residue 112 THR Chi-restraints excluded: chain S residue 113 VAL Chi-restraints excluded: chain S residue 126 ASP Chi-restraints excluded: chain T residue 9 ASP Chi-restraints excluded: chain T residue 173 ILE Chi-restraints excluded: chain T residue 255 ASP Chi-restraints excluded: chain T residue 381 VAL Chi-restraints excluded: chain U residue 143 ILE Chi-restraints excluded: chain U residue 171 MET Chi-restraints excluded: chain U residue 308 VAL Chi-restraints excluded: chain U residue 310 SER Chi-restraints excluded: chain U residue 338 LYS Chi-restraints excluded: chain U residue 469 VAL Chi-restraints excluded: chain U residue 479 LEU Chi-restraints excluded: chain U residue 482 LEU Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain V residue 84 ASP Chi-restraints excluded: chain W residue 62 SER Chi-restraints excluded: chain W residue 68 ASP Chi-restraints excluded: chain W residue 69 ASP Chi-restraints excluded: chain W residue 85 THR Chi-restraints excluded: chain W residue 87 ILE Chi-restraints excluded: chain W residue 101 VAL Chi-restraints excluded: chain W residue 105 VAL Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 49 TYR Chi-restraints excluded: chain X residue 113 VAL Chi-restraints excluded: chain X residue 120 LEU Chi-restraints excluded: chain X residue 138 THR Chi-restraints excluded: chain Y residue 9 ASP Chi-restraints excluded: chain Y residue 53 ILE Chi-restraints excluded: chain Y residue 78 PHE Chi-restraints excluded: chain Y residue 167 TRP Chi-restraints excluded: chain Y residue 198 LEU Chi-restraints excluded: chain Y residue 216 VAL Chi-restraints excluded: chain Y residue 229 THR Chi-restraints excluded: chain Y residue 373 ILE Chi-restraints excluded: chain Y residue 394 THR Chi-restraints excluded: chain Z residue 123 LEU Chi-restraints excluded: chain Z residue 126 ILE Chi-restraints excluded: chain Z residue 143 ILE Chi-restraints excluded: chain Z residue 156 ASP Chi-restraints excluded: chain Z residue 180 VAL Chi-restraints excluded: chain Z residue 228 VAL Chi-restraints excluded: chain Z residue 311 ASP Chi-restraints excluded: chain Z residue 334 VAL Chi-restraints excluded: chain Z residue 479 LEU Chi-restraints excluded: chain a residue 15 SER Chi-restraints excluded: chain a residue 32 ASP Chi-restraints excluded: chain a residue 55 ILE Chi-restraints excluded: chain a residue 84 ASP Chi-restraints excluded: chain b residue 4 SER Chi-restraints excluded: chain b residue 10 THR Chi-restraints excluded: chain b residue 22 MET Chi-restraints excluded: chain b residue 50 VAL Chi-restraints excluded: chain b residue 68 ASP Chi-restraints excluded: chain b residue 69 ASP Chi-restraints excluded: chain b residue 78 ILE Chi-restraints excluded: chain b residue 83 ASP Chi-restraints excluded: chain b residue 85 THR Chi-restraints excluded: chain b residue 106 ILE Chi-restraints excluded: chain c residue 1 MET Chi-restraints excluded: chain c residue 18 SER Chi-restraints excluded: chain c residue 26 SER Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 41 GLU Chi-restraints excluded: chain c residue 75 ASP Chi-restraints excluded: chain c residue 92 LEU Chi-restraints excluded: chain c residue 105 THR Chi-restraints excluded: chain c residue 120 LEU Chi-restraints excluded: chain d residue 119 THR Chi-restraints excluded: chain d residue 225 ILE Chi-restraints excluded: chain d residue 300 LYS Chi-restraints excluded: chain d residue 304 LYS Chi-restraints excluded: chain d residue 317 VAL Chi-restraints excluded: chain d residue 381 VAL Chi-restraints excluded: chain d residue 412 VAL Chi-restraints excluded: chain e residue 123 LEU Chi-restraints excluded: chain e residue 143 ILE Chi-restraints excluded: chain e residue 170 LEU Chi-restraints excluded: chain e residue 302 ASP Chi-restraints excluded: chain e residue 356 PHE Chi-restraints excluded: chain e residue 498 ASP Chi-restraints excluded: chain f residue 25 ILE Chi-restraints excluded: chain f residue 32 ASP Chi-restraints excluded: chain f residue 43 VAL Chi-restraints excluded: chain f residue 55 ILE Chi-restraints excluded: chain g residue 10 THR Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 62 SER Chi-restraints excluded: chain g residue 69 ASP Chi-restraints excluded: chain g residue 87 ILE Chi-restraints excluded: chain g residue 106 ILE Chi-restraints excluded: chain g residue 108 ILE Chi-restraints excluded: chain h residue 53 LEU Chi-restraints excluded: chain h residue 74 ASP Chi-restraints excluded: chain i residue 5 ASN Chi-restraints excluded: chain i residue 9 ASP Chi-restraints excluded: chain i residue 56 SER Chi-restraints excluded: chain i residue 57 SER Chi-restraints excluded: chain i residue 173 ILE Chi-restraints excluded: chain i residue 229 THR Chi-restraints excluded: chain i residue 255 ASP Chi-restraints excluded: chain i residue 264 TRP Chi-restraints excluded: chain i residue 347 GLU Chi-restraints excluded: chain i residue 356 SER Chi-restraints excluded: chain j residue 33 GLN Chi-restraints excluded: chain j residue 123 LEU Chi-restraints excluded: chain j residue 455 ILE Chi-restraints excluded: chain j residue 497 CYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1056 random chunks: chunk 850 optimal weight: 20.0000 chunk 579 optimal weight: 8.9990 chunk 14 optimal weight: 9.9990 chunk 760 optimal weight: 9.9990 chunk 421 optimal weight: 30.0000 chunk 871 optimal weight: 20.0000 chunk 705 optimal weight: 10.0000 chunk 1 optimal weight: 20.0000 chunk 521 optimal weight: 20.0000 chunk 916 optimal weight: 20.0000 chunk 257 optimal weight: 0.9990 overall best weight: 7.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 145 GLN B 353 ASN ** C 316 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 210 GLN ** D 285 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 166 ASN ** E 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 361 GLN E 398 ASN ** F 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 356 GLN ** F 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 87 ASN ** J 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 411 ASN ** K 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 47 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 33 GLN ** M 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 196 ASN ** O 333 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 12 GLN ** Q 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 196 ASN ** T 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 236 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 279 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 411 ASN U 11 GLN U 29 GLN ** U 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 129 GLN ** Y 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 333 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 18 HIS ** Z 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 196 ASN ** d 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 52 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN ** g 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 411 ASN ** j 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8090 moved from start: 0.2228 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.075 82122 Z= 0.490 Angle : 0.743 11.192 112074 Z= 0.392 Chirality : 0.048 0.215 12870 Planarity : 0.006 0.097 14658 Dihedral : 5.519 46.006 11448 Min Nonbonded Distance : 2.002 Molprobity Statistics. All-atom Clashscore : 18.65 Ramachandran Plot: Outliers : 0.30 % Allowed : 9.14 % Favored : 90.56 % Rotamer: Outliers : 6.27 % Allowed : 21.70 % Favored : 72.03 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 1.20 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.34 (0.08), residues: 10626 helix: 1.13 (0.10), residues: 2466 sheet: -0.71 (0.11), residues: 2274 loop : -1.93 (0.08), residues: 5886 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP J 167 HIS 0.012 0.002 HIS P 18 PHE 0.031 0.002 PHE Q 73 TYR 0.037 0.002 TYR U 169 ARG 0.014 0.001 ARG J 177 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3176 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 536 poor density : 2640 time to evaluate : 6.668 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: A 1 MET cc_start: 0.7435 (mmt) cc_final: 0.7196 (mmt) REVERT: A 46 ASN cc_start: 0.8567 (t0) cc_final: 0.8313 (t0) REVERT: A 165 GLN cc_start: 0.9158 (tp40) cc_final: 0.8898 (tp40) REVERT: A 503 MET cc_start: 0.8025 (tpp) cc_final: 0.7792 (tpp) REVERT: B 46 ASN cc_start: 0.8607 (t0) cc_final: 0.8297 (t0) REVERT: B 199 TRP cc_start: 0.8035 (p90) cc_final: 0.7528 (p90) REVERT: B 430 THR cc_start: 0.9100 (m) cc_final: 0.8625 (p) REVERT: C 51 LEU cc_start: 0.9590 (tp) cc_final: 0.9297 (tp) REVERT: C 245 LYS cc_start: 0.9255 (OUTLIER) cc_final: 0.8957 (ttmt) REVERT: C 256 ASN cc_start: 0.9201 (OUTLIER) cc_final: 0.8954 (t0) REVERT: C 299 CYS cc_start: 0.8775 (m) cc_final: 0.8512 (m) REVERT: C 302 GLU cc_start: 0.8507 (mp0) cc_final: 0.8285 (mp0) REVERT: C 390 GLN cc_start: 0.8943 (tm-30) cc_final: 0.8489 (tm-30) REVERT: C 398 ASN cc_start: 0.9196 (m-40) cc_final: 0.8751 (m-40) REVERT: C 430 THR cc_start: 0.9116 (p) cc_final: 0.8787 (p) REVERT: C 433 LYS cc_start: 0.8605 (mttm) cc_final: 0.8122 (mttm) REVERT: D 317 ASN cc_start: 0.8524 (t0) cc_final: 0.8270 (t0) REVERT: D 390 GLN cc_start: 0.9218 (tm-30) cc_final: 0.8692 (tm-30) REVERT: E 30 MET cc_start: 0.7975 (mmm) cc_final: 0.7665 (mmm) REVERT: E 46 ASN cc_start: 0.7920 (t0) cc_final: 0.7671 (t0) REVERT: E 155 GLN cc_start: 0.8711 (tt0) cc_final: 0.8428 (tt0) REVERT: E 242 ASP cc_start: 0.8456 (p0) cc_final: 0.8162 (p0) REVERT: E 245 LYS cc_start: 0.9246 (OUTLIER) cc_final: 0.8854 (ttmt) REVERT: E 256 ASN cc_start: 0.9242 (t0) cc_final: 0.8990 (t0) REVERT: E 498 GLU cc_start: 0.8037 (tp30) cc_final: 0.7637 (tp30) REVERT: F 24 LYS cc_start: 0.8961 (mmpt) cc_final: 0.8744 (mmpt) REVERT: F 118 MET cc_start: 0.8137 (mpp) cc_final: 0.7774 (mpp) REVERT: F 138 ASP cc_start: 0.7976 (p0) cc_final: 0.6566 (p0) REVERT: F 351 GLN cc_start: 0.8323 (pm20) cc_final: 0.7755 (pm20) REVERT: F 390 GLN cc_start: 0.9079 (tm-30) cc_final: 0.8664 (tm-30) REVERT: G 30 ASN cc_start: 0.9184 (t0) cc_final: 0.8915 (t0) REVERT: H 27 ASP cc_start: 0.8746 (p0) cc_final: 0.8346 (p0) REVERT: H 46 ASN cc_start: 0.8964 (t0) cc_final: 0.8427 (t0) REVERT: H 72 LYS cc_start: 0.9206 (tptp) cc_final: 0.8862 (tptp) REVERT: J 19 ASP cc_start: 0.8955 (m-30) cc_final: 0.8615 (m-30) REVERT: J 21 LEU cc_start: 0.9191 (tp) cc_final: 0.8782 (tp) REVERT: J 25 GLU cc_start: 0.8632 (pt0) cc_final: 0.8376 (pt0) REVERT: J 119 THR cc_start: 0.7911 (OUTLIER) cc_final: 0.7709 (p) REVERT: J 125 PHE cc_start: 0.6883 (m-80) cc_final: 0.6617 (m-80) REVERT: J 240 PHE cc_start: 0.8504 (m-80) cc_final: 0.7836 (m-10) REVERT: J 261 ASP cc_start: 0.8360 (p0) cc_final: 0.7987 (p0) REVERT: J 399 MET cc_start: 0.7371 (OUTLIER) cc_final: 0.6661 (tmt) REVERT: K 9 ASP cc_start: 0.9006 (t0) cc_final: 0.8774 (t0) REVERT: K 276 PHE cc_start: 0.6525 (m-10) cc_final: 0.6235 (m-10) REVERT: K 465 LEU cc_start: 0.7711 (mt) cc_final: 0.7424 (mt) REVERT: K 491 MET cc_start: 0.8710 (tpp) cc_final: 0.8442 (mmm) REVERT: L 31 MET cc_start: 0.9085 (mmm) cc_final: 0.8802 (mmm) REVERT: L 82 PHE cc_start: 0.9276 (m-80) cc_final: 0.8896 (m-80) REVERT: M 46 ASN cc_start: 0.8669 (t0) cc_final: 0.8001 (t0) REVERT: M 89 GLN cc_start: 0.8780 (mm-40) cc_final: 0.8470 (mm-40) REVERT: N 41 GLU cc_start: 0.7297 (tm-30) cc_final: 0.7001 (tm-30) REVERT: N 47 MET cc_start: 0.8326 (mmm) cc_final: 0.7944 (mmm) REVERT: N 133 ARG cc_start: 0.5339 (ttm-80) cc_final: 0.4790 (mpt180) REVERT: N 146 TYR cc_start: 0.6819 (OUTLIER) cc_final: 0.6133 (m-80) REVERT: O 25 GLU cc_start: 0.8760 (mt-10) cc_final: 0.8505 (mt-10) REVERT: O 44 GLN cc_start: 0.8840 (OUTLIER) cc_final: 0.8609 (mp10) REVERT: O 70 ASN cc_start: 0.8684 (t0) cc_final: 0.8395 (t0) REVERT: O 125 PHE cc_start: 0.6416 (m-80) cc_final: 0.6164 (m-80) REVERT: O 150 ASN cc_start: 0.8838 (t0) cc_final: 0.8438 (t0) REVERT: O 247 TRP cc_start: 0.6163 (m-90) cc_final: 0.5521 (m-90) REVERT: O 399 MET cc_start: 0.6598 (OUTLIER) cc_final: 0.5711 (tmm) REVERT: P 187 ARG cc_start: 0.6869 (tmm-80) cc_final: 0.6446 (tmm160) REVERT: P 193 MET cc_start: 0.6862 (tpp) cc_final: 0.6613 (tpp) REVERT: P 220 ASP cc_start: 0.5935 (OUTLIER) cc_final: 0.5373 (p0) REVERT: P 246 LYS cc_start: 0.7520 (ttmm) cc_final: 0.7320 (tmmt) REVERT: P 275 PHE cc_start: 0.9303 (t80) cc_final: 0.8992 (t80) REVERT: P 276 PHE cc_start: 0.6530 (m-80) cc_final: 0.6093 (m-10) REVERT: P 356 PHE cc_start: 0.8840 (OUTLIER) cc_final: 0.8600 (m-80) REVERT: P 426 TRP cc_start: 0.7000 (t-100) cc_final: 0.6086 (t-100) REVERT: Q 28 TYR cc_start: 0.9206 (p90) cc_final: 0.8926 (p90) REVERT: Q 59 GLN cc_start: 0.8745 (mm110) cc_final: 0.8492 (mm110) REVERT: R 27 ASP cc_start: 0.8751 (p0) cc_final: 0.8364 (p0) REVERT: R 33 GLN cc_start: 0.8629 (mt0) cc_final: 0.8377 (tt0) REVERT: R 41 MET cc_start: 0.8200 (tmm) cc_final: 0.7266 (tmm) REVERT: R 42 ARG cc_start: 0.8776 (ttp80) cc_final: 0.7674 (ttp80) REVERT: R 49 ASP cc_start: 0.8546 (t0) cc_final: 0.8329 (t0) REVERT: R 83 ASP cc_start: 0.7668 (t0) cc_final: 0.7339 (t0) REVERT: S 146 TYR cc_start: 0.7748 (OUTLIER) cc_final: 0.6795 (m-80) REVERT: T 21 LEU cc_start: 0.9192 (tp) cc_final: 0.8654 (tp) REVERT: T 25 GLU cc_start: 0.8675 (mt-10) cc_final: 0.8412 (mt-10) REVERT: T 125 PHE cc_start: 0.6380 (m-80) cc_final: 0.6073 (m-80) REVERT: T 128 MET cc_start: 0.7775 (tpp) cc_final: 0.7494 (tpp) REVERT: T 185 MET cc_start: 0.8219 (pmm) cc_final: 0.7963 (pmm) REVERT: T 240 PHE cc_start: 0.8491 (m-10) cc_final: 0.8089 (m-10) REVERT: T 344 GLU cc_start: 0.8858 (pt0) cc_final: 0.8566 (pm20) REVERT: U 125 GLU cc_start: 0.9038 (mp0) cc_final: 0.8579 (mp0) REVERT: U 156 ASP cc_start: 0.8627 (t0) cc_final: 0.8390 (m-30) REVERT: U 465 LEU cc_start: 0.7577 (mt) cc_final: 0.7215 (mt) REVERT: U 500 LYS cc_start: 0.9117 (mppt) cc_final: 0.8784 (mppt) REVERT: V 30 ASN cc_start: 0.9219 (t0) cc_final: 0.8898 (t0) REVERT: W 27 ASP cc_start: 0.8684 (p0) cc_final: 0.8396 (p0) REVERT: W 41 MET cc_start: 0.8367 (tmm) cc_final: 0.7539 (tmm) REVERT: W 49 ASP cc_start: 0.8600 (t0) cc_final: 0.8314 (t0) REVERT: W 72 LYS cc_start: 0.9443 (tppt) cc_final: 0.9203 (tptp) REVERT: W 83 ASP cc_start: 0.7666 (t0) cc_final: 0.7444 (t0) REVERT: W 89 GLN cc_start: 0.8861 (mm110) cc_final: 0.8495 (mm110) REVERT: X 32 GLU cc_start: 0.8196 (mp0) cc_final: 0.7849 (mp0) REVERT: X 111 ARG cc_start: 0.6777 (mtt-85) cc_final: 0.6459 (mtt180) REVERT: Y 21 LEU cc_start: 0.9230 (tp) cc_final: 0.8659 (tp) REVERT: Y 25 GLU cc_start: 0.8702 (mt-10) cc_final: 0.8422 (mt-10) REVERT: Y 125 PHE cc_start: 0.6442 (m-80) cc_final: 0.6100 (m-80) REVERT: Y 128 MET cc_start: 0.8094 (tpt) cc_final: 0.7580 (tpt) REVERT: Y 167 TRP cc_start: 0.6142 (m-10) cc_final: 0.5781 (m-10) REVERT: Y 223 ASN cc_start: 0.8402 (t0) cc_final: 0.7943 (t0) REVERT: Y 240 PHE cc_start: 0.7867 (m-10) cc_final: 0.7381 (m-10) REVERT: Y 366 ARG cc_start: 0.8568 (mtm-85) cc_final: 0.7666 (mmt180) REVERT: Y 399 MET cc_start: 0.6855 (OUTLIER) cc_final: 0.6286 (tmm) REVERT: Z 9 ASP cc_start: 0.9107 (t0) cc_final: 0.8890 (t0) REVERT: Z 162 GLU cc_start: 0.8241 (tp30) cc_final: 0.8041 (tp30) REVERT: Z 167 TYR cc_start: 0.7278 (t80) cc_final: 0.7051 (t80) REVERT: Z 187 ARG cc_start: 0.6924 (tmm-80) cc_final: 0.6708 (tmm-80) REVERT: Z 275 PHE cc_start: 0.8946 (t80) cc_final: 0.8677 (t80) REVERT: Z 287 ILE cc_start: 0.7994 (pt) cc_final: 0.7757 (pt) REVERT: Z 318 VAL cc_start: 0.5543 (p) cc_final: 0.5296 (t) REVERT: a 38 ILE cc_start: 0.9645 (mt) cc_final: 0.9444 (mp) REVERT: a 82 PHE cc_start: 0.9155 (m-80) cc_final: 0.8744 (m-80) REVERT: a 87 ASN cc_start: 0.8592 (m110) cc_final: 0.8089 (m-40) REVERT: b 27 ASP cc_start: 0.8734 (p0) cc_final: 0.8332 (p0) REVERT: b 46 ASN cc_start: 0.8899 (t0) cc_final: 0.8364 (t0) REVERT: b 48 PHE cc_start: 0.8989 (m-80) cc_final: 0.8641 (m-80) REVERT: b 72 LYS cc_start: 0.9190 (tptp) cc_final: 0.8872 (tptp) REVERT: c 32 GLU cc_start: 0.8509 (mm-30) cc_final: 0.8153 (mm-30) REVERT: c 108 ASP cc_start: 0.8880 (OUTLIER) cc_final: 0.8601 (t70) REVERT: d 125 PHE cc_start: 0.6412 (m-80) cc_final: 0.6070 (m-80) REVERT: d 130 ASP cc_start: 0.8778 (p0) cc_final: 0.8476 (p0) REVERT: d 133 ILE cc_start: 0.8786 (tp) cc_final: 0.8559 (tp) REVERT: d 150 ASN cc_start: 0.8798 (t0) cc_final: 0.8357 (t0) REVERT: d 223 ASN cc_start: 0.8533 (t0) cc_final: 0.7821 (t0) REVERT: d 229 THR cc_start: 0.5891 (m) cc_final: 0.5579 (t) REVERT: d 247 TRP cc_start: 0.6428 (m-90) cc_final: 0.5899 (m-90) REVERT: e 43 TRP cc_start: 0.9084 (m100) cc_final: 0.8772 (m100) REVERT: e 169 TYR cc_start: 0.8385 (t80) cc_final: 0.8164 (t80) REVERT: e 275 PHE cc_start: 0.8375 (t80) cc_final: 0.8020 (t80) REVERT: e 426 TRP cc_start: 0.7278 (t-100) cc_final: 0.5820 (t-100) REVERT: f 3 LYS cc_start: 0.7490 (ptpt) cc_final: 0.7149 (ptmt) REVERT: f 34 MET cc_start: 0.8672 (mmm) cc_final: 0.7802 (mmm) REVERT: g 27 ASP cc_start: 0.8897 (p0) cc_final: 0.8617 (p0) REVERT: g 66 SER cc_start: 0.9216 (p) cc_final: 0.8880 (p) REVERT: g 89 GLN cc_start: 0.8822 (mm-40) cc_final: 0.8509 (mm-40) REVERT: h 101 THR cc_start: 0.9447 (m) cc_final: 0.9191 (t) REVERT: i 19 ASP cc_start: 0.8927 (m-30) cc_final: 0.8590 (m-30) REVERT: i 125 PHE cc_start: 0.6357 (m-80) cc_final: 0.6092 (m-80) REVERT: i 130 ASP cc_start: 0.8650 (p0) cc_final: 0.8343 (p0) REVERT: i 144 LYS cc_start: 0.8745 (mmmt) cc_final: 0.8457 (mmmt) REVERT: i 300 LYS cc_start: 0.6150 (tptt) cc_final: 0.5784 (tptt) REVERT: i 342 LYS cc_start: 0.9085 (pttm) cc_final: 0.8756 (pttm) REVERT: i 372 TYR cc_start: 0.8268 (t80) cc_final: 0.7784 (t80) REVERT: i 373 ILE cc_start: 0.8831 (mt) cc_final: 0.8619 (mt) REVERT: j 9 ASP cc_start: 0.9053 (t0) cc_final: 0.8741 (t0) REVERT: j 33 GLN cc_start: 0.8557 (OUTLIER) cc_final: 0.8269 (pm20) REVERT: j 119 GLU cc_start: 0.7664 (mm-30) cc_final: 0.7376 (tm-30) REVERT: j 276 PHE cc_start: 0.6491 (m-80) cc_final: 0.6063 (m-80) REVERT: j 330 TRP cc_start: 0.7710 (m100) cc_final: 0.7496 (m100) REVERT: j 426 TRP cc_start: 0.6744 (t-100) cc_final: 0.6135 (t-100) REVERT: j 484 ASN cc_start: 0.7271 (m-40) cc_final: 0.6974 (m-40) outliers start: 536 outliers final: 410 residues processed: 2875 average time/residue: 0.6924 time to fit residues: 3449.2657 Evaluate side-chains 2988 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 424 poor density : 2564 time to evaluate : 6.587 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 24 LYS Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 35 VAL Chi-restraints excluded: chain A residue 43 GLU Chi-restraints excluded: chain A residue 50 VAL Chi-restraints excluded: chain A residue 58 SER Chi-restraints excluded: chain A residue 106 ASP Chi-restraints excluded: chain A residue 127 THR Chi-restraints excluded: chain A residue 261 THR Chi-restraints excluded: chain A residue 272 LEU Chi-restraints excluded: chain A residue 282 THR Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 316 GLN Chi-restraints excluded: chain A residue 386 SER Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 416 LEU Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain B residue 35 VAL Chi-restraints excluded: chain B residue 43 GLU Chi-restraints excluded: chain B residue 58 SER Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 96 VAL Chi-restraints excluded: chain B residue 182 LEU Chi-restraints excluded: chain B residue 184 VAL Chi-restraints excluded: chain B residue 206 ASN Chi-restraints excluded: chain B residue 242 ASP Chi-restraints excluded: chain B residue 261 THR Chi-restraints excluded: chain B residue 269 LEU Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain B residue 284 LEU Chi-restraints excluded: chain B residue 310 ASP Chi-restraints excluded: chain B residue 311 GLU Chi-restraints excluded: chain B residue 319 MET Chi-restraints excluded: chain B residue 332 ASP Chi-restraints excluded: chain B residue 386 SER Chi-restraints excluded: chain B residue 393 LEU Chi-restraints excluded: chain B residue 394 ASP Chi-restraints excluded: chain B residue 416 LEU Chi-restraints excluded: chain B residue 426 ASN Chi-restraints excluded: chain B residue 497 VAL Chi-restraints excluded: chain C residue 26 ILE Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 43 GLU Chi-restraints excluded: chain C residue 50 VAL Chi-restraints excluded: chain C residue 58 SER Chi-restraints excluded: chain C residue 96 VAL Chi-restraints excluded: chain C residue 118 MET Chi-restraints excluded: chain C residue 182 LEU Chi-restraints excluded: chain C residue 199 TRP Chi-restraints excluded: chain C residue 245 LYS Chi-restraints excluded: chain C residue 256 ASN Chi-restraints excluded: chain C residue 269 LEU Chi-restraints excluded: chain C residue 282 THR Chi-restraints excluded: chain C residue 310 ASP Chi-restraints excluded: chain C residue 361 GLN Chi-restraints excluded: chain C residue 386 SER Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 415 VAL Chi-restraints excluded: chain C residue 438 VAL Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 504 ILE Chi-restraints excluded: chain D residue 14 VAL Chi-restraints excluded: chain D residue 29 VAL Chi-restraints excluded: chain D residue 35 VAL Chi-restraints excluded: chain D residue 43 GLU Chi-restraints excluded: chain D residue 58 SER Chi-restraints excluded: chain D residue 60 GLU Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 118 MET Chi-restraints excluded: chain D residue 163 TRP Chi-restraints excluded: chain D residue 171 THR Chi-restraints excluded: chain D residue 182 LEU Chi-restraints excluded: chain D residue 210 GLN Chi-restraints excluded: chain D residue 244 ILE Chi-restraints excluded: chain D residue 245 LYS Chi-restraints excluded: chain D residue 261 THR Chi-restraints excluded: chain D residue 282 THR Chi-restraints excluded: chain D residue 308 ASN Chi-restraints excluded: chain D residue 330 VAL Chi-restraints excluded: chain D residue 374 ASP Chi-restraints excluded: chain D residue 381 GLU Chi-restraints excluded: chain D residue 393 LEU Chi-restraints excluded: chain D residue 459 LEU Chi-restraints excluded: chain D residue 466 THR Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 502 VAL Chi-restraints excluded: chain E residue 26 ILE Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 43 GLU Chi-restraints excluded: chain E residue 58 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 167 THR Chi-restraints excluded: chain E residue 182 LEU Chi-restraints excluded: chain E residue 199 TRP Chi-restraints excluded: chain E residue 206 ASN Chi-restraints excluded: chain E residue 240 ASP Chi-restraints excluded: chain E residue 245 LYS Chi-restraints excluded: chain E residue 261 THR Chi-restraints excluded: chain E residue 272 LEU Chi-restraints excluded: chain E residue 282 THR Chi-restraints excluded: chain E residue 294 ASP Chi-restraints excluded: chain E residue 381 GLU Chi-restraints excluded: chain E residue 386 SER Chi-restraints excluded: chain E residue 393 LEU Chi-restraints excluded: chain E residue 415 VAL Chi-restraints excluded: chain E residue 483 ASN Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain F residue 35 VAL Chi-restraints excluded: chain F residue 43 GLU Chi-restraints excluded: chain F residue 58 SER Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 163 TRP Chi-restraints excluded: chain F residue 182 LEU Chi-restraints excluded: chain F residue 244 ILE Chi-restraints excluded: chain F residue 261 THR Chi-restraints excluded: chain F residue 272 LEU Chi-restraints excluded: chain F residue 282 THR Chi-restraints excluded: chain F residue 303 ILE Chi-restraints excluded: chain F residue 311 GLU Chi-restraints excluded: chain F residue 332 ASP Chi-restraints excluded: chain F residue 350 THR Chi-restraints excluded: chain F residue 393 LEU Chi-restraints excluded: chain F residue 407 THR Chi-restraints excluded: chain F residue 426 ASN Chi-restraints excluded: chain F residue 447 THR Chi-restraints excluded: chain F residue 459 LEU Chi-restraints excluded: chain F residue 483 ASN Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain G residue 11 ASN Chi-restraints excluded: chain G residue 32 ASP Chi-restraints excluded: chain G residue 44 ILE Chi-restraints excluded: chain G residue 78 ASP Chi-restraints excluded: chain G residue 84 ASP Chi-restraints excluded: chain G residue 86 ILE Chi-restraints excluded: chain G residue 98 GLU Chi-restraints excluded: chain H residue 3 THR Chi-restraints excluded: chain H residue 4 SER Chi-restraints excluded: chain H residue 5 THR Chi-restraints excluded: chain H residue 10 THR Chi-restraints excluded: chain H residue 50 VAL Chi-restraints excluded: chain H residue 51 ASN Chi-restraints excluded: chain H residue 68 ASP Chi-restraints excluded: chain H residue 69 ASP Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 83 ASP Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 95 THR Chi-restraints excluded: chain H residue 105 VAL Chi-restraints excluded: chain H residue 106 ILE Chi-restraints excluded: chain I residue 25 LEU Chi-restraints excluded: chain I residue 26 SER Chi-restraints excluded: chain I residue 35 ILE Chi-restraints excluded: chain I residue 74 ASP Chi-restraints excluded: chain I residue 98 ASP Chi-restraints excluded: chain I residue 105 THR Chi-restraints excluded: chain I residue 126 ASP Chi-restraints excluded: chain J residue 9 ASP Chi-restraints excluded: chain J residue 38 LEU Chi-restraints excluded: chain J residue 57 SER Chi-restraints excluded: chain J residue 78 PHE Chi-restraints excluded: chain J residue 104 THR Chi-restraints excluded: chain J residue 119 THR Chi-restraints excluded: chain J residue 167 TRP Chi-restraints excluded: chain J residue 212 TYR Chi-restraints excluded: chain J residue 229 THR Chi-restraints excluded: chain J residue 317 VAL Chi-restraints excluded: chain J residue 333 ASN Chi-restraints excluded: chain J residue 356 SER Chi-restraints excluded: chain J residue 373 ILE Chi-restraints excluded: chain J residue 399 MET Chi-restraints excluded: chain J residue 408 SER Chi-restraints excluded: chain K residue 16 TRP Chi-restraints excluded: chain K residue 17 LEU Chi-restraints excluded: chain K residue 47 GLU Chi-restraints excluded: chain K residue 51 PHE Chi-restraints excluded: chain K residue 123 LEU Chi-restraints excluded: chain K residue 143 ILE Chi-restraints excluded: chain K residue 146 ILE Chi-restraints excluded: chain K residue 170 LEU Chi-restraints excluded: chain K residue 287 ILE Chi-restraints excluded: chain K residue 308 VAL Chi-restraints excluded: chain K residue 334 VAL Chi-restraints excluded: chain K residue 430 THR Chi-restraints excluded: chain K residue 482 LEU Chi-restraints excluded: chain K residue 502 ILE Chi-restraints excluded: chain L residue 11 ASN Chi-restraints excluded: chain L residue 32 ASP Chi-restraints excluded: chain L residue 41 ASP Chi-restraints excluded: chain L residue 55 ILE Chi-restraints excluded: chain L residue 80 THR Chi-restraints excluded: chain L residue 84 ASP Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 23 VAL Chi-restraints excluded: chain M residue 62 SER Chi-restraints excluded: chain M residue 69 ASP Chi-restraints excluded: chain M residue 85 THR Chi-restraints excluded: chain M residue 97 GLU Chi-restraints excluded: chain N residue 26 SER Chi-restraints excluded: chain N residue 35 ILE Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 74 ASP Chi-restraints excluded: chain N residue 78 LEU Chi-restraints excluded: chain N residue 84 SER Chi-restraints excluded: chain N residue 88 SER Chi-restraints excluded: chain N residue 92 LEU Chi-restraints excluded: chain N residue 105 THR Chi-restraints excluded: chain N residue 106 LEU Chi-restraints excluded: chain N residue 113 VAL Chi-restraints excluded: chain N residue 120 LEU Chi-restraints excluded: chain N residue 138 THR Chi-restraints excluded: chain N residue 146 TYR Chi-restraints excluded: chain O residue 5 ASN Chi-restraints excluded: chain O residue 44 GLN Chi-restraints excluded: chain O residue 57 SER Chi-restraints excluded: chain O residue 78 PHE Chi-restraints excluded: chain O residue 101 VAL Chi-restraints excluded: chain O residue 104 THR Chi-restraints excluded: chain O residue 172 VAL Chi-restraints excluded: chain O residue 173 ILE Chi-restraints excluded: chain O residue 209 ILE Chi-restraints excluded: chain O residue 212 TYR Chi-restraints excluded: chain O residue 225 ILE Chi-restraints excluded: chain O residue 229 THR Chi-restraints excluded: chain O residue 255 ASP Chi-restraints excluded: chain O residue 306 THR Chi-restraints excluded: chain O residue 317 VAL Chi-restraints excluded: chain O residue 375 LEU Chi-restraints excluded: chain O residue 381 VAL Chi-restraints excluded: chain O residue 399 MET Chi-restraints excluded: chain P residue 18 HIS Chi-restraints excluded: chain P residue 123 LEU Chi-restraints excluded: chain P residue 143 ILE Chi-restraints excluded: chain P residue 150 LEU Chi-restraints excluded: chain P residue 170 LEU Chi-restraints excluded: chain P residue 180 VAL Chi-restraints excluded: chain P residue 220 ASP Chi-restraints excluded: chain P residue 311 ASP Chi-restraints excluded: chain P residue 356 PHE Chi-restraints excluded: chain Q residue 25 ILE Chi-restraints excluded: chain Q residue 32 ASP Chi-restraints excluded: chain Q residue 43 VAL Chi-restraints excluded: chain Q residue 55 ILE Chi-restraints excluded: chain Q residue 78 ASP Chi-restraints excluded: chain R residue 4 SER Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 47 ILE Chi-restraints excluded: chain R residue 51 ASN Chi-restraints excluded: chain R residue 62 SER Chi-restraints excluded: chain R residue 68 ASP Chi-restraints excluded: chain R residue 69 ASP Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 85 THR Chi-restraints excluded: chain R residue 101 VAL Chi-restraints excluded: chain R residue 106 ILE Chi-restraints excluded: chain S residue 25 LEU Chi-restraints excluded: chain S residue 30 ASP Chi-restraints excluded: chain S residue 53 LEU Chi-restraints excluded: chain S residue 74 ASP Chi-restraints excluded: chain S residue 98 ASP Chi-restraints excluded: chain S residue 100 THR Chi-restraints excluded: chain S residue 101 THR Chi-restraints excluded: chain S residue 105 THR Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 113 VAL Chi-restraints excluded: chain S residue 126 ASP Chi-restraints excluded: chain S residue 146 TYR Chi-restraints excluded: chain T residue 9 ASP Chi-restraints excluded: chain T residue 10 THR Chi-restraints excluded: chain T residue 53 ILE Chi-restraints excluded: chain T residue 78 PHE Chi-restraints excluded: chain T residue 164 THR Chi-restraints excluded: chain T residue 173 ILE Chi-restraints excluded: chain T residue 198 LEU Chi-restraints excluded: chain T residue 216 VAL Chi-restraints excluded: chain T residue 255 ASP Chi-restraints excluded: chain T residue 317 VAL Chi-restraints excluded: chain T residue 318 THR Chi-restraints excluded: chain T residue 381 VAL Chi-restraints excluded: chain U residue 143 ILE Chi-restraints excluded: chain U residue 146 ILE Chi-restraints excluded: chain U residue 308 VAL Chi-restraints excluded: chain U residue 310 SER Chi-restraints excluded: chain U residue 334 VAL Chi-restraints excluded: chain U residue 338 LYS Chi-restraints excluded: chain U residue 469 VAL Chi-restraints excluded: chain U residue 479 LEU Chi-restraints excluded: chain U residue 482 LEU Chi-restraints excluded: chain V residue 11 ASN Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain V residue 78 ASP Chi-restraints excluded: chain V residue 98 GLU Chi-restraints excluded: chain W residue 51 ASN Chi-restraints excluded: chain W residue 62 SER Chi-restraints excluded: chain W residue 68 ASP Chi-restraints excluded: chain W residue 69 ASP Chi-restraints excluded: chain W residue 85 THR Chi-restraints excluded: chain W residue 101 VAL Chi-restraints excluded: chain W residue 105 VAL Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 95 ILE Chi-restraints excluded: chain X residue 113 VAL Chi-restraints excluded: chain X residue 120 LEU Chi-restraints excluded: chain X residue 138 THR Chi-restraints excluded: chain X residue 146 TYR Chi-restraints excluded: chain Y residue 9 ASP Chi-restraints excluded: chain Y residue 53 ILE Chi-restraints excluded: chain Y residue 78 PHE Chi-restraints excluded: chain Y residue 198 LEU Chi-restraints excluded: chain Y residue 216 VAL Chi-restraints excluded: chain Y residue 229 THR Chi-restraints excluded: chain Y residue 318 THR Chi-restraints excluded: chain Y residue 373 ILE Chi-restraints excluded: chain Y residue 394 THR Chi-restraints excluded: chain Y residue 399 MET Chi-restraints excluded: chain Z residue 123 LEU Chi-restraints excluded: chain Z residue 126 ILE Chi-restraints excluded: chain Z residue 156 ASP Chi-restraints excluded: chain Z residue 180 VAL Chi-restraints excluded: chain Z residue 228 VAL Chi-restraints excluded: chain Z residue 265 LEU Chi-restraints excluded: chain Z residue 311 ASP Chi-restraints excluded: chain Z residue 313 MET Chi-restraints excluded: chain Z residue 334 VAL Chi-restraints excluded: chain Z residue 455 ILE Chi-restraints excluded: chain Z residue 479 LEU Chi-restraints excluded: chain a residue 15 SER Chi-restraints excluded: chain a residue 32 ASP Chi-restraints excluded: chain a residue 55 ILE Chi-restraints excluded: chain a residue 78 ASP Chi-restraints excluded: chain b residue 4 SER Chi-restraints excluded: chain b residue 5 THR Chi-restraints excluded: chain b residue 10 THR Chi-restraints excluded: chain b residue 22 MET Chi-restraints excluded: chain b residue 41 MET Chi-restraints excluded: chain b residue 47 ILE Chi-restraints excluded: chain b residue 68 ASP Chi-restraints excluded: chain b residue 69 ASP Chi-restraints excluded: chain b residue 78 ILE Chi-restraints excluded: chain b residue 83 ASP Chi-restraints excluded: chain b residue 85 THR Chi-restraints excluded: chain b residue 105 VAL Chi-restraints excluded: chain b residue 106 ILE Chi-restraints excluded: chain c residue 18 SER Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 57 ASP Chi-restraints excluded: chain c residue 75 ASP Chi-restraints excluded: chain c residue 92 LEU Chi-restraints excluded: chain c residue 105 THR Chi-restraints excluded: chain c residue 108 ASP Chi-restraints excluded: chain c residue 120 LEU Chi-restraints excluded: chain c residue 127 THR Chi-restraints excluded: chain d residue 5 ASN Chi-restraints excluded: chain d residue 27 GLU Chi-restraints excluded: chain d residue 57 SER Chi-restraints excluded: chain d residue 78 PHE Chi-restraints excluded: chain d residue 104 THR Chi-restraints excluded: chain d residue 119 THR Chi-restraints excluded: chain d residue 206 THR Chi-restraints excluded: chain d residue 212 TYR Chi-restraints excluded: chain d residue 225 ILE Chi-restraints excluded: chain d residue 246 VAL Chi-restraints excluded: chain d residue 248 VAL Chi-restraints excluded: chain d residue 300 LYS Chi-restraints excluded: chain d residue 304 LYS Chi-restraints excluded: chain d residue 306 THR Chi-restraints excluded: chain d residue 317 VAL Chi-restraints excluded: chain d residue 319 VAL Chi-restraints excluded: chain d residue 381 VAL Chi-restraints excluded: chain d residue 407 ILE Chi-restraints excluded: chain d residue 412 VAL Chi-restraints excluded: chain e residue 31 LYS Chi-restraints excluded: chain e residue 57 ASN Chi-restraints excluded: chain e residue 123 LEU Chi-restraints excluded: chain e residue 125 GLU Chi-restraints excluded: chain e residue 143 ILE Chi-restraints excluded: chain e residue 185 VAL Chi-restraints excluded: chain e residue 230 VAL Chi-restraints excluded: chain e residue 302 ASP Chi-restraints excluded: chain e residue 430 THR Chi-restraints excluded: chain e residue 498 ASP Chi-restraints excluded: chain f residue 25 ILE Chi-restraints excluded: chain f residue 32 ASP Chi-restraints excluded: chain f residue 43 VAL Chi-restraints excluded: chain f residue 55 ILE Chi-restraints excluded: chain g residue 4 SER Chi-restraints excluded: chain g residue 10 THR Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 62 SER Chi-restraints excluded: chain g residue 69 ASP Chi-restraints excluded: chain g residue 85 THR Chi-restraints excluded: chain g residue 87 ILE Chi-restraints excluded: chain g residue 106 ILE Chi-restraints excluded: chain g residue 107 THR Chi-restraints excluded: chain g residue 108 ILE Chi-restraints excluded: chain h residue 25 LEU Chi-restraints excluded: chain h residue 26 SER Chi-restraints excluded: chain h residue 53 LEU Chi-restraints excluded: chain h residue 84 SER Chi-restraints excluded: chain h residue 105 THR Chi-restraints excluded: chain i residue 5 ASN Chi-restraints excluded: chain i residue 9 ASP Chi-restraints excluded: chain i residue 21 LEU Chi-restraints excluded: chain i residue 56 SER Chi-restraints excluded: chain i residue 57 SER Chi-restraints excluded: chain i residue 78 PHE Chi-restraints excluded: chain i residue 173 ILE Chi-restraints excluded: chain i residue 198 LEU Chi-restraints excluded: chain i residue 206 THR Chi-restraints excluded: chain i residue 229 THR Chi-restraints excluded: chain i residue 255 ASP Chi-restraints excluded: chain i residue 317 VAL Chi-restraints excluded: chain i residue 318 THR Chi-restraints excluded: chain i residue 356 SER Chi-restraints excluded: chain i residue 414 VAL Chi-restraints excluded: chain j residue 33 GLN Chi-restraints excluded: chain j residue 123 LEU Chi-restraints excluded: chain j residue 164 THR Chi-restraints excluded: chain j residue 248 THR Chi-restraints excluded: chain j residue 298 ASP Chi-restraints excluded: chain j residue 304 ASP Chi-restraints excluded: chain j residue 455 ILE Chi-restraints excluded: chain j residue 488 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1056 random chunks: chunk 343 optimal weight: 0.6980 chunk 919 optimal weight: 30.0000 chunk 201 optimal weight: 9.9990 chunk 599 optimal weight: 8.9990 chunk 251 optimal weight: 5.9990 chunk 1021 optimal weight: 6.9990 chunk 848 optimal weight: 0.9980 chunk 473 optimal weight: 1.9990 chunk 84 optimal weight: 0.9990 chunk 337 optimal weight: 2.9990 chunk 536 optimal weight: 0.9990 overall best weight: 1.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 145 GLN B 361 GLN B 455 GLN C 210 GLN D 210 GLN D 455 GLN E 210 GLN ** E 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 361 GLN ** F 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 33 GLN ** J 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 157 ASN ** J 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 333 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 177 ASN ** K 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 12 GLN ** L 47 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 333 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 12 GLN ** R 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 157 ASN T 332 GLN T 411 ASN Y 333 ASN ** Z 19 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 20 GLN a 12 GLN ** a 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 111 ASN g 33 GLN ** g 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 411 ASN ** j 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7995 moved from start: 0.2260 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 82122 Z= 0.172 Angle : 0.636 11.490 112074 Z= 0.324 Chirality : 0.045 0.248 12870 Planarity : 0.005 0.074 14658 Dihedral : 4.984 40.250 11448 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 13.01 Ramachandran Plot: Outliers : 0.25 % Allowed : 6.97 % Favored : 92.77 % Rotamer: Outliers : 3.85 % Allowed : 25.21 % Favored : 70.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 1.20 % 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: -1.08 (0.08), residues: 10626 helix: 1.44 (0.10), residues: 2502 sheet: -0.62 (0.11), residues: 2124 loop : -1.78 (0.08), residues: 6000 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.051 0.001 TRP U 16 HIS 0.007 0.001 HIS P 18 PHE 0.026 0.001 PHE Q 73 TYR 0.026 0.001 TYR U 169 ARG 0.015 0.001 ARG E 450 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3182 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 329 poor density : 2853 time to evaluate : 7.622 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: A 1 MET cc_start: 0.7426 (mmt) cc_final: 0.7157 (mmt) REVERT: A 46 ASN cc_start: 0.8422 (t0) cc_final: 0.8193 (t0) REVERT: A 165 GLN cc_start: 0.9096 (tp40) cc_final: 0.8816 (tp40) REVERT: A 317 ASN cc_start: 0.8238 (t0) cc_final: 0.7861 (t0) REVERT: A 503 MET cc_start: 0.7827 (tpp) cc_final: 0.7611 (tpp) REVERT: B 46 ASN cc_start: 0.8507 (t0) cc_final: 0.8205 (t0) REVERT: B 199 TRP cc_start: 0.7856 (p90) cc_final: 0.7350 (p90) REVERT: B 430 THR cc_start: 0.8996 (m) cc_final: 0.8522 (p) REVERT: C 51 LEU cc_start: 0.9569 (tp) cc_final: 0.9279 (tp) REVERT: C 176 THR cc_start: 0.8132 (OUTLIER) cc_final: 0.7870 (t) REVERT: C 213 ASP cc_start: 0.8358 (p0) cc_final: 0.7952 (p0) REVERT: C 299 CYS cc_start: 0.8570 (m) cc_final: 0.8191 (m) REVERT: C 302 GLU cc_start: 0.8514 (OUTLIER) cc_final: 0.8143 (mp0) REVERT: C 319 MET cc_start: 0.7982 (ttm) cc_final: 0.7643 (ttm) REVERT: C 430 THR cc_start: 0.8998 (p) cc_final: 0.8577 (p) REVERT: C 433 LYS cc_start: 0.8527 (mttm) cc_final: 0.7950 (mttm) REVERT: D 228 ASN cc_start: 0.8839 (t0) cc_final: 0.8627 (t0) REVERT: D 256 ASN cc_start: 0.9082 (t0) cc_final: 0.8875 (t0) REVERT: D 317 ASN cc_start: 0.8410 (t0) cc_final: 0.8183 (t0) REVERT: D 319 MET cc_start: 0.8258 (OUTLIER) cc_final: 0.7968 (ttp) REVERT: E 30 MET cc_start: 0.7897 (mmm) cc_final: 0.7584 (mmm) REVERT: E 46 ASN cc_start: 0.7879 (t0) cc_final: 0.7581 (t0) REVERT: E 245 LYS cc_start: 0.9175 (OUTLIER) cc_final: 0.8797 (ttmt) REVERT: E 256 ASN cc_start: 0.9086 (t0) cc_final: 0.8800 (t0) REVERT: E 417 GLN cc_start: 0.9078 (tp40) cc_final: 0.8599 (tp40) REVERT: E 498 GLU cc_start: 0.8007 (tp30) cc_final: 0.7579 (tp30) REVERT: F 118 MET cc_start: 0.8085 (mpp) cc_final: 0.7704 (mpp) REVERT: F 138 ASP cc_start: 0.8006 (p0) cc_final: 0.7330 (p0) REVERT: F 245 LYS cc_start: 0.9292 (tttm) cc_final: 0.9019 (ttmt) REVERT: F 351 GLN cc_start: 0.8256 (pm20) cc_final: 0.7587 (pm20) REVERT: G 26 ARG cc_start: 0.9087 (ttp80) cc_final: 0.8134 (ttt90) REVERT: G 30 ASN cc_start: 0.9160 (t0) cc_final: 0.8884 (t0) REVERT: H 27 ASP cc_start: 0.8729 (p0) cc_final: 0.8329 (p0) REVERT: H 46 ASN cc_start: 0.8912 (t0) cc_final: 0.8325 (t0) REVERT: J 19 ASP cc_start: 0.8765 (m-30) cc_final: 0.8488 (m-30) REVERT: J 21 LEU cc_start: 0.9083 (tp) cc_final: 0.8637 (tp) REVERT: J 25 GLU cc_start: 0.8514 (pt0) cc_final: 0.8232 (pt0) REVERT: J 125 PHE cc_start: 0.6810 (m-80) cc_final: 0.6581 (m-80) REVERT: J 240 PHE cc_start: 0.8445 (m-80) cc_final: 0.7678 (m-10) REVERT: J 261 ASP cc_start: 0.8300 (p0) cc_final: 0.7937 (p0) REVERT: J 309 ILE cc_start: 0.7837 (mp) cc_final: 0.7623 (mt) REVERT: J 399 MET cc_start: 0.7311 (OUTLIER) cc_final: 0.6683 (tmt) REVERT: K 47 GLU cc_start: 0.9322 (OUTLIER) cc_final: 0.8905 (tm-30) REVERT: K 276 PHE cc_start: 0.6591 (m-10) cc_final: 0.6281 (m-10) REVERT: K 465 LEU cc_start: 0.7541 (mt) cc_final: 0.7061 (mt) REVERT: K 478 GLN cc_start: 0.8498 (mm-40) cc_final: 0.8246 (mm-40) REVERT: K 491 MET cc_start: 0.8733 (tpp) cc_final: 0.8469 (mmm) REVERT: L 26 ARG cc_start: 0.9114 (ttp80) cc_final: 0.8348 (ttt90) REVERT: L 31 MET cc_start: 0.9030 (mmm) cc_final: 0.8793 (mmm) REVERT: L 34 MET cc_start: 0.8664 (mmm) cc_final: 0.7772 (mmm) REVERT: L 82 PHE cc_start: 0.9247 (m-80) cc_final: 0.8953 (m-80) REVERT: M 89 GLN cc_start: 0.8840 (mm-40) cc_final: 0.8397 (mm-40) REVERT: N 58 LYS cc_start: 0.8637 (ttpp) cc_final: 0.7941 (ptmm) REVERT: N 133 ARG cc_start: 0.5128 (ttm-80) cc_final: 0.4818 (mpt180) REVERT: O 70 ASN cc_start: 0.8522 (t0) cc_final: 0.8191 (t0) REVERT: O 125 PHE cc_start: 0.6337 (m-80) cc_final: 0.6046 (m-80) REVERT: O 128 MET cc_start: 0.8366 (mmm) cc_final: 0.8068 (tpp) REVERT: O 144 LYS cc_start: 0.9054 (mmmt) cc_final: 0.8827 (mmmt) REVERT: O 150 ASN cc_start: 0.8710 (t0) cc_final: 0.8383 (t0) REVERT: O 191 LYS cc_start: 0.8518 (mmtt) cc_final: 0.8194 (mmmt) REVERT: O 247 TRP cc_start: 0.6247 (m-90) cc_final: 0.5506 (m-90) REVERT: O 415 THR cc_start: 0.8033 (OUTLIER) cc_final: 0.7829 (p) REVERT: P 180 VAL cc_start: 0.8763 (OUTLIER) cc_final: 0.8457 (p) REVERT: P 187 ARG cc_start: 0.6626 (tmm-80) cc_final: 0.6158 (tmm160) REVERT: P 220 ASP cc_start: 0.5784 (OUTLIER) cc_final: 0.5244 (p0) REVERT: P 275 PHE cc_start: 0.9261 (t80) cc_final: 0.8943 (t80) REVERT: P 276 PHE cc_start: 0.6547 (m-80) cc_final: 0.6114 (m-10) REVERT: P 296 ARG cc_start: 0.8374 (mtm-85) cc_final: 0.7575 (mtm-85) REVERT: P 356 PHE cc_start: 0.8800 (OUTLIER) cc_final: 0.8526 (m-80) REVERT: P 426 TRP cc_start: 0.6867 (t-100) cc_final: 0.5942 (t-100) REVERT: Q 59 GLN cc_start: 0.8613 (mm110) cc_final: 0.8355 (mm110) REVERT: R 26 ARG cc_start: 0.8275 (mmm-85) cc_final: 0.7935 (mmp80) REVERT: R 27 ASP cc_start: 0.8775 (p0) cc_final: 0.8356 (p0) REVERT: R 33 GLN cc_start: 0.8645 (mt0) cc_final: 0.8376 (tt0) REVERT: R 41 MET cc_start: 0.7928 (tmm) cc_final: 0.7046 (tmm) REVERT: R 42 ARG cc_start: 0.8587 (ttp80) cc_final: 0.7975 (ttt180) REVERT: R 49 ASP cc_start: 0.8426 (t0) cc_final: 0.8022 (t0) REVERT: R 83 ASP cc_start: 0.7615 (t0) cc_final: 0.7295 (t0) REVERT: T 21 LEU cc_start: 0.9099 (tp) cc_final: 0.8478 (tp) REVERT: T 25 GLU cc_start: 0.8624 (mt-10) cc_final: 0.8306 (mt-10) REVERT: T 116 ARG cc_start: 0.8047 (mmt-90) cc_final: 0.7820 (mmt180) REVERT: T 125 PHE cc_start: 0.6533 (m-80) cc_final: 0.6175 (m-80) REVERT: T 128 MET cc_start: 0.7920 (tpp) cc_final: 0.7615 (tpp) REVERT: T 144 LYS cc_start: 0.8499 (mmtm) cc_final: 0.7736 (mmtm) REVERT: T 240 PHE cc_start: 0.8374 (m-10) cc_final: 0.8032 (m-10) REVERT: T 344 GLU cc_start: 0.8838 (pt0) cc_final: 0.8574 (pm20) REVERT: T 415 THR cc_start: 0.8440 (OUTLIER) cc_final: 0.8202 (p) REVERT: U 9 ASP cc_start: 0.8997 (t0) cc_final: 0.8686 (t0) REVERT: U 57 ASN cc_start: 0.8341 (p0) cc_final: 0.8131 (t0) REVERT: U 125 GLU cc_start: 0.9034 (mp0) cc_final: 0.8546 (mp0) REVERT: U 177 ASN cc_start: 0.6627 (OUTLIER) cc_final: 0.6139 (t0) REVERT: U 313 MET cc_start: 0.8079 (tpt) cc_final: 0.7836 (tpp) REVERT: U 358 TRP cc_start: 0.7471 (m100) cc_final: 0.6628 (m-10) REVERT: U 500 LYS cc_start: 0.9119 (mppt) cc_final: 0.8819 (mmmt) REVERT: V 26 ARG cc_start: 0.9019 (ttp80) cc_final: 0.8645 (ttp80) REVERT: V 28 TYR cc_start: 0.9030 (p90) cc_final: 0.8462 (p90) REVERT: V 30 ASN cc_start: 0.9225 (t0) cc_final: 0.8933 (t0) REVERT: V 87 ASN cc_start: 0.8706 (m-40) cc_final: 0.8193 (m-40) REVERT: W 27 ASP cc_start: 0.8573 (p0) cc_final: 0.8327 (p0) REVERT: W 41 MET cc_start: 0.8127 (tmm) cc_final: 0.7331 (tmm) REVERT: W 83 ASP cc_start: 0.7531 (t0) cc_final: 0.7292 (t0) REVERT: W 89 GLN cc_start: 0.8812 (mm110) cc_final: 0.8468 (mm110) REVERT: X 32 GLU cc_start: 0.8079 (mp0) cc_final: 0.7771 (mp0) REVERT: Y 21 LEU cc_start: 0.9162 (tp) cc_final: 0.8515 (tp) REVERT: Y 25 GLU cc_start: 0.8616 (mt-10) cc_final: 0.8287 (mt-10) REVERT: Y 116 ARG cc_start: 0.8076 (mpt180) cc_final: 0.7108 (mpt180) REVERT: Y 125 PHE cc_start: 0.6515 (m-80) cc_final: 0.5988 (m-80) REVERT: Y 144 LYS cc_start: 0.8890 (mmtm) cc_final: 0.8455 (mmtm) REVERT: Y 177 ARG cc_start: 0.7681 (tpt170) cc_final: 0.7296 (tpt170) REVERT: Y 185 MET cc_start: 0.7497 (ptp) cc_final: 0.7207 (ptp) REVERT: Y 223 ASN cc_start: 0.8374 (t0) cc_final: 0.7847 (t0) REVERT: Y 240 PHE cc_start: 0.7850 (m-10) cc_final: 0.7311 (m-10) REVERT: Y 337 ASN cc_start: 0.8701 (t0) cc_final: 0.8311 (t0) REVERT: Y 342 LYS cc_start: 0.8709 (pttm) cc_final: 0.8420 (ptpp) REVERT: Y 366 ARG cc_start: 0.8448 (mtm-85) cc_final: 0.7581 (mmt180) REVERT: Y 372 TYR cc_start: 0.8432 (t80) cc_final: 0.8025 (t80) REVERT: Y 399 MET cc_start: 0.6910 (OUTLIER) cc_final: 0.6317 (tmm) REVERT: Z 16 TRP cc_start: 0.5095 (m100) cc_final: 0.4309 (m100) REVERT: Z 162 GLU cc_start: 0.8357 (tp30) cc_final: 0.8081 (tp30) REVERT: Z 187 ARG cc_start: 0.7086 (tmm-80) cc_final: 0.6792 (tmm-80) REVERT: Z 275 PHE cc_start: 0.8809 (t80) cc_final: 0.8557 (t80) REVERT: Z 318 VAL cc_start: 0.5316 (p) cc_final: 0.4843 (t) REVERT: a 26 ARG cc_start: 0.8908 (ttp-170) cc_final: 0.8657 (ttp80) REVERT: a 34 MET cc_start: 0.8562 (mmm) cc_final: 0.7588 (mmm) REVERT: a 82 PHE cc_start: 0.9078 (m-80) cc_final: 0.8782 (m-80) REVERT: a 87 ASN cc_start: 0.8511 (m110) cc_final: 0.8127 (m-40) REVERT: b 27 ASP cc_start: 0.8718 (p0) cc_final: 0.8347 (p0) REVERT: b 46 ASN cc_start: 0.8703 (t0) cc_final: 0.8079 (t0) REVERT: c 32 GLU cc_start: 0.8416 (mm-30) cc_final: 0.8106 (mm-30) REVERT: d 19 ASP cc_start: 0.8760 (m-30) cc_final: 0.8514 (m-30) REVERT: d 125 PHE cc_start: 0.6280 (m-80) cc_final: 0.5914 (m-80) REVERT: d 130 ASP cc_start: 0.8775 (p0) cc_final: 0.8502 (p0) REVERT: d 133 ILE cc_start: 0.8739 (tp) cc_final: 0.8539 (tp) REVERT: d 223 ASN cc_start: 0.8405 (t0) cc_final: 0.7715 (t0) REVERT: d 247 TRP cc_start: 0.6655 (m-90) cc_final: 0.6216 (m-90) REVERT: e 43 TRP cc_start: 0.8956 (m100) cc_final: 0.8701 (m100) REVERT: e 125 GLU cc_start: 0.8809 (pm20) cc_final: 0.8588 (pm20) REVERT: e 193 MET cc_start: 0.7561 (mmm) cc_final: 0.7277 (tpp) REVERT: e 216 TRP cc_start: 0.7620 (m100) cc_final: 0.7149 (m100) REVERT: e 275 PHE cc_start: 0.8376 (t80) cc_final: 0.8054 (t80) REVERT: e 296 ARG cc_start: 0.8189 (ptt-90) cc_final: 0.7871 (mtm-85) REVERT: e 301 PHE cc_start: 0.7806 (m-80) cc_final: 0.6587 (m-80) REVERT: e 323 MET cc_start: 0.7844 (ttt) cc_final: 0.6512 (ttt) REVERT: e 356 PHE cc_start: 0.8558 (m-80) cc_final: 0.8127 (m-80) REVERT: e 491 MET cc_start: 0.8738 (mmm) cc_final: 0.8487 (tmm) REVERT: f 34 MET cc_start: 0.8612 (mmm) cc_final: 0.8149 (mmm) REVERT: g 27 ASP cc_start: 0.8836 (p0) cc_final: 0.8564 (p0) REVERT: g 41 MET cc_start: 0.8120 (tmm) cc_final: 0.7276 (tmm) REVERT: g 89 GLN cc_start: 0.8776 (mm-40) cc_final: 0.8409 (mm-40) REVERT: h 32 GLU cc_start: 0.7734 (mt-10) cc_final: 0.7511 (mt-10) REVERT: i 19 ASP cc_start: 0.8826 (m-30) cc_final: 0.8549 (m-30) REVERT: i 125 PHE cc_start: 0.6401 (m-80) cc_final: 0.6114 (m-80) REVERT: i 128 MET cc_start: 0.8254 (mmm) cc_final: 0.8007 (tpp) REVERT: i 300 LYS cc_start: 0.5834 (tptt) cc_final: 0.5398 (tptt) REVERT: i 342 LYS cc_start: 0.9066 (pttm) cc_final: 0.8747 (pttm) REVERT: i 372 TYR cc_start: 0.8236 (t80) cc_final: 0.7806 (t80) REVERT: i 373 ILE cc_start: 0.8883 (mt) cc_final: 0.8660 (mt) REVERT: j 7 ASN cc_start: 0.8433 (p0) cc_final: 0.8222 (p0) REVERT: j 9 ASP cc_start: 0.8975 (t0) cc_final: 0.8670 (t0) REVERT: j 33 GLN cc_start: 0.8555 (OUTLIER) cc_final: 0.8320 (pm20) REVERT: j 47 GLU cc_start: 0.8963 (tm-30) cc_final: 0.8665 (tm-30) REVERT: j 125 GLU cc_start: 0.8646 (mp0) cc_final: 0.8399 (pm20) REVERT: j 276 PHE cc_start: 0.6069 (m-80) cc_final: 0.5723 (m-80) REVERT: j 301 PHE cc_start: 0.7993 (m-80) cc_final: 0.7523 (m-80) REVERT: j 368 ASP cc_start: 0.8716 (p0) cc_final: 0.8257 (t0) REVERT: j 426 TRP cc_start: 0.6681 (t-100) cc_final: 0.6044 (t-100) REVERT: j 484 ASN cc_start: 0.7317 (m-40) cc_final: 0.7026 (m-40) outliers start: 329 outliers final: 245 residues processed: 2981 average time/residue: 0.7431 time to fit residues: 3870.8929 Evaluate side-chains 3023 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 259 poor density : 2764 time to evaluate : 6.513 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 ILE Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 43 GLU Chi-restraints excluded: chain A residue 58 SER Chi-restraints excluded: chain A residue 311 GLU Chi-restraints excluded: chain A residue 316 GLN Chi-restraints excluded: chain A residue 386 SER Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 459 LEU Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain B residue 43 GLU Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 96 VAL Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain B residue 386 SER Chi-restraints excluded: chain B residue 393 LEU Chi-restraints excluded: chain B residue 459 LEU Chi-restraints excluded: chain B residue 497 VAL Chi-restraints excluded: chain C residue 43 GLU Chi-restraints excluded: chain C residue 96 VAL Chi-restraints excluded: chain C residue 118 MET Chi-restraints excluded: chain C residue 176 THR Chi-restraints excluded: chain C residue 182 LEU Chi-restraints excluded: chain C residue 210 GLN Chi-restraints excluded: chain C residue 264 THR Chi-restraints excluded: chain C residue 302 GLU Chi-restraints excluded: chain C residue 311 GLU Chi-restraints excluded: chain C residue 381 GLU Chi-restraints excluded: chain C residue 386 SER Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 415 VAL Chi-restraints excluded: chain C residue 459 LEU Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain D residue 29 VAL Chi-restraints excluded: chain D residue 43 GLU Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 171 THR Chi-restraints excluded: chain D residue 210 GLN Chi-restraints excluded: chain D residue 245 LYS Chi-restraints excluded: chain D residue 319 MET Chi-restraints excluded: chain D residue 330 VAL Chi-restraints excluded: chain D residue 393 LEU Chi-restraints excluded: chain D residue 459 LEU Chi-restraints excluded: chain D residue 479 GLU Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain E residue 43 GLU Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 106 ASP Chi-restraints excluded: chain E residue 182 LEU Chi-restraints excluded: chain E residue 206 ASN Chi-restraints excluded: chain E residue 210 GLN Chi-restraints excluded: chain E residue 245 LYS Chi-restraints excluded: chain E residue 381 GLU Chi-restraints excluded: chain E residue 386 SER Chi-restraints excluded: chain E residue 393 LEU Chi-restraints excluded: chain E residue 483 ASN Chi-restraints excluded: chain F residue 58 SER Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 106 ASP Chi-restraints excluded: chain F residue 182 LEU Chi-restraints excluded: chain F residue 244 ILE Chi-restraints excluded: chain F residue 311 GLU Chi-restraints excluded: chain F residue 332 ASP Chi-restraints excluded: chain F residue 381 GLU Chi-restraints excluded: chain F residue 386 SER Chi-restraints excluded: chain F residue 393 LEU Chi-restraints excluded: chain F residue 447 THR Chi-restraints excluded: chain F residue 479 GLU Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain G residue 11 ASN Chi-restraints excluded: chain G residue 32 ASP Chi-restraints excluded: chain G residue 78 ASP Chi-restraints excluded: chain G residue 84 ASP Chi-restraints excluded: chain G residue 98 GLU Chi-restraints excluded: chain H residue 4 SER Chi-restraints excluded: chain H residue 10 THR Chi-restraints excluded: chain H residue 50 VAL Chi-restraints excluded: chain H residue 68 ASP Chi-restraints excluded: chain H residue 69 ASP Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 83 ASP Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain I residue 14 VAL Chi-restraints excluded: chain I residue 25 LEU Chi-restraints excluded: chain I residue 35 ILE Chi-restraints excluded: chain I residue 74 ASP Chi-restraints excluded: chain I residue 126 ASP Chi-restraints excluded: chain J residue 9 ASP Chi-restraints excluded: chain J residue 38 LEU Chi-restraints excluded: chain J residue 57 SER Chi-restraints excluded: chain J residue 167 TRP Chi-restraints excluded: chain J residue 172 VAL Chi-restraints excluded: chain J residue 212 TYR Chi-restraints excluded: chain J residue 229 THR Chi-restraints excluded: chain J residue 333 ASN Chi-restraints excluded: chain J residue 373 ILE Chi-restraints excluded: chain J residue 381 VAL Chi-restraints excluded: chain J residue 399 MET Chi-restraints excluded: chain K residue 16 TRP Chi-restraints excluded: chain K residue 17 LEU Chi-restraints excluded: chain K residue 47 GLU Chi-restraints excluded: chain K residue 123 LEU Chi-restraints excluded: chain K residue 278 LYS Chi-restraints excluded: chain K residue 308 VAL Chi-restraints excluded: chain K residue 482 LEU Chi-restraints excluded: chain L residue 11 ASN Chi-restraints excluded: chain L residue 32 ASP Chi-restraints excluded: chain L residue 55 ILE Chi-restraints excluded: chain L residue 91 LEU Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 23 VAL Chi-restraints excluded: chain M residue 62 SER Chi-restraints excluded: chain M residue 69 ASP Chi-restraints excluded: chain M residue 87 ILE Chi-restraints excluded: chain M residue 98 VAL Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 74 ASP Chi-restraints excluded: chain N residue 78 LEU Chi-restraints excluded: chain N residue 84 SER Chi-restraints excluded: chain N residue 88 SER Chi-restraints excluded: chain N residue 113 VAL Chi-restraints excluded: chain N residue 138 THR Chi-restraints excluded: chain N residue 146 TYR Chi-restraints excluded: chain O residue 5 ASN Chi-restraints excluded: chain O residue 13 ILE Chi-restraints excluded: chain O residue 44 GLN Chi-restraints excluded: chain O residue 101 VAL Chi-restraints excluded: chain O residue 104 THR Chi-restraints excluded: chain O residue 173 ILE Chi-restraints excluded: chain O residue 190 LEU Chi-restraints excluded: chain O residue 229 THR Chi-restraints excluded: chain O residue 255 ASP Chi-restraints excluded: chain O residue 317 VAL Chi-restraints excluded: chain O residue 349 LEU Chi-restraints excluded: chain O residue 381 VAL Chi-restraints excluded: chain O residue 415 THR Chi-restraints excluded: chain P residue 18 HIS Chi-restraints excluded: chain P residue 50 VAL Chi-restraints excluded: chain P residue 123 LEU Chi-restraints excluded: chain P residue 150 LEU Chi-restraints excluded: chain P residue 180 VAL Chi-restraints excluded: chain P residue 220 ASP Chi-restraints excluded: chain P residue 311 ASP Chi-restraints excluded: chain P residue 356 PHE Chi-restraints excluded: chain P residue 386 LEU Chi-restraints excluded: chain Q residue 32 ASP Chi-restraints excluded: chain Q residue 55 ILE Chi-restraints excluded: chain Q residue 78 ASP Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 47 ILE Chi-restraints excluded: chain R residue 62 SER Chi-restraints excluded: chain R residue 68 ASP Chi-restraints excluded: chain R residue 69 ASP Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 85 THR Chi-restraints excluded: chain R residue 87 ILE Chi-restraints excluded: chain R residue 101 VAL Chi-restraints excluded: chain S residue 25 LEU Chi-restraints excluded: chain S residue 74 ASP Chi-restraints excluded: chain S residue 75 ASP Chi-restraints excluded: chain S residue 101 THR Chi-restraints excluded: chain S residue 126 ASP Chi-restraints excluded: chain T residue 9 ASP Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 255 ASP Chi-restraints excluded: chain T residue 317 VAL Chi-restraints excluded: chain T residue 381 VAL Chi-restraints excluded: chain T residue 415 THR Chi-restraints excluded: chain U residue 143 ILE Chi-restraints excluded: chain U residue 177 ASN Chi-restraints excluded: chain U residue 308 VAL Chi-restraints excluded: chain U residue 479 LEU Chi-restraints excluded: chain U residue 482 LEU Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain V residue 91 LEU Chi-restraints excluded: chain V residue 98 GLU Chi-restraints excluded: chain W residue 62 SER Chi-restraints excluded: chain W residue 68 ASP Chi-restraints excluded: chain W residue 69 ASP Chi-restraints excluded: chain W residue 85 THR Chi-restraints excluded: chain W residue 87 ILE Chi-restraints excluded: chain W residue 101 VAL Chi-restraints excluded: chain W residue 105 VAL Chi-restraints excluded: chain X residue 49 TYR Chi-restraints excluded: chain X residue 53 LEU Chi-restraints excluded: chain X residue 113 VAL Chi-restraints excluded: chain X residue 120 LEU Chi-restraints excluded: chain X residue 138 THR Chi-restraints excluded: chain X residue 146 TYR Chi-restraints excluded: chain Y residue 9 ASP Chi-restraints excluded: chain Y residue 78 PHE Chi-restraints excluded: chain Y residue 198 LEU Chi-restraints excluded: chain Y residue 229 THR Chi-restraints excluded: chain Y residue 347 GLU Chi-restraints excluded: chain Y residue 394 THR Chi-restraints excluded: chain Y residue 399 MET Chi-restraints excluded: chain Z residue 126 ILE Chi-restraints excluded: chain Z residue 156 ASP Chi-restraints excluded: chain Z residue 228 VAL Chi-restraints excluded: chain Z residue 311 ASP Chi-restraints excluded: chain a residue 32 ASP Chi-restraints excluded: chain a residue 55 ILE Chi-restraints excluded: chain a residue 91 LEU Chi-restraints excluded: chain b residue 4 SER Chi-restraints excluded: chain b residue 10 THR Chi-restraints excluded: chain b residue 41 MET Chi-restraints excluded: chain b residue 50 VAL Chi-restraints excluded: chain b residue 68 ASP Chi-restraints excluded: chain b residue 69 ASP Chi-restraints excluded: chain b residue 78 ILE Chi-restraints excluded: chain b residue 83 ASP Chi-restraints excluded: chain b residue 95 THR Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 41 GLU Chi-restraints excluded: chain c residue 74 ASP Chi-restraints excluded: chain c residue 92 LEU Chi-restraints excluded: chain c residue 120 LEU Chi-restraints excluded: chain d residue 5 ASN Chi-restraints excluded: chain d residue 27 GLU Chi-restraints excluded: chain d residue 78 PHE Chi-restraints excluded: chain d residue 119 THR Chi-restraints excluded: chain d residue 225 ILE Chi-restraints excluded: chain d residue 300 LYS Chi-restraints excluded: chain d residue 304 LYS Chi-restraints excluded: chain d residue 317 VAL Chi-restraints excluded: chain d residue 381 VAL Chi-restraints excluded: chain d residue 412 VAL Chi-restraints excluded: chain e residue 123 LEU Chi-restraints excluded: chain e residue 143 ILE Chi-restraints excluded: chain e residue 185 VAL Chi-restraints excluded: chain e residue 302 ASP Chi-restraints excluded: chain e residue 430 THR Chi-restraints excluded: chain e residue 498 ASP Chi-restraints excluded: chain f residue 32 ASP Chi-restraints excluded: chain f residue 55 ILE Chi-restraints excluded: chain g residue 10 THR Chi-restraints excluded: chain g residue 12 ASN Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 62 SER Chi-restraints excluded: chain g residue 69 ASP Chi-restraints excluded: chain g residue 87 ILE Chi-restraints excluded: chain g residue 106 ILE Chi-restraints excluded: chain h residue 74 ASP Chi-restraints excluded: chain h residue 119 ILE Chi-restraints excluded: chain i residue 5 ASN Chi-restraints excluded: chain i residue 9 ASP Chi-restraints excluded: chain i residue 56 SER Chi-restraints excluded: chain i residue 57 SER Chi-restraints excluded: chain i residue 78 PHE Chi-restraints excluded: chain i residue 173 ILE Chi-restraints excluded: chain i residue 229 THR Chi-restraints excluded: chain i residue 264 TRP Chi-restraints excluded: chain i residue 347 GLU Chi-restraints excluded: chain j residue 33 GLN Chi-restraints excluded: chain j residue 123 LEU Chi-restraints excluded: chain j residue 137 LEU Chi-restraints excluded: chain j residue 455 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1056 random chunks: chunk 985 optimal weight: 0.5980 chunk 115 optimal weight: 0.8980 chunk 582 optimal weight: 10.0000 chunk 746 optimal weight: 8.9990 chunk 578 optimal weight: 6.9990 chunk 860 optimal weight: 9.9990 chunk 570 optimal weight: 4.9990 chunk 1017 optimal weight: 30.0000 chunk 636 optimal weight: 5.9990 chunk 620 optimal weight: 6.9990 chunk 469 optimal weight: 9.9990 overall best weight: 3.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 210 GLN C 355 GLN D 210 GLN ** D 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 455 GLN ** E 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 243 GLN ** F 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 87 ASN ** H 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 157 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 196 ASN ** J 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 411 ASN ** K 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 12 GLN ** L 47 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 33 GLN ** M 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 333 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 340 GLN P 204 HIS ** R 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 411 ASN ** U 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 444 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 129 GLN ** Y 333 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 257 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 52 HIS ** e 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN g 33 GLN ** g 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8033 moved from start: 0.2373 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 82122 Z= 0.275 Angle : 0.663 11.911 112074 Z= 0.339 Chirality : 0.046 0.255 12870 Planarity : 0.005 0.078 14658 Dihedral : 5.037 41.763 11448 Min Nonbonded Distance : 2.048 Molprobity Statistics. All-atom Clashscore : 15.05 Ramachandran Plot: Outliers : 0.29 % Allowed : 8.25 % Favored : 91.45 % Rotamer: Outliers : 4.85 % Allowed : 25.01 % Favored : 70.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 1.20 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.09 (0.08), residues: 10626 helix: 1.51 (0.10), residues: 2466 sheet: -0.60 (0.11), residues: 2220 loop : -1.82 (0.08), residues: 5940 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.065 0.001 TRP U 16 HIS 0.009 0.001 HIS P 18 PHE 0.033 0.001 PHE L 73 TYR 0.025 0.001 TYR e 169 ARG 0.014 0.001 ARG e 37 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3130 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 414 poor density : 2716 time to evaluate : 6.551 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 1 MET cc_start: 0.7393 (mmt) cc_final: 0.7125 (mmt) REVERT: A 46 ASN cc_start: 0.8487 (t0) cc_final: 0.8223 (t0) REVERT: A 165 GLN cc_start: 0.9123 (tp40) cc_final: 0.8871 (tp40) REVERT: A 503 MET cc_start: 0.7948 (tpp) cc_final: 0.7725 (tpp) REVERT: B 46 ASN cc_start: 0.8531 (t0) cc_final: 0.8233 (t0) REVERT: B 199 TRP cc_start: 0.7975 (p90) cc_final: 0.7498 (p90) REVERT: B 430 THR cc_start: 0.9043 (m) cc_final: 0.8552 (p) REVERT: C 51 LEU cc_start: 0.9573 (tp) cc_final: 0.9281 (tp) REVERT: C 213 ASP cc_start: 0.8440 (p0) cc_final: 0.7986 (p0) REVERT: C 245 LYS cc_start: 0.9211 (ttmt) cc_final: 0.8864 (ttmt) REVERT: C 256 ASN cc_start: 0.9035 (OUTLIER) cc_final: 0.8646 (t0) REVERT: C 299 CYS cc_start: 0.8630 (m) cc_final: 0.8367 (m) REVERT: C 302 GLU cc_start: 0.8516 (OUTLIER) cc_final: 0.8169 (mp0) REVERT: C 319 MET cc_start: 0.8140 (ttm) cc_final: 0.7847 (ttm) REVERT: D 155 GLN cc_start: 0.7935 (mm-40) cc_final: 0.7238 (tp40) REVERT: D 256 ASN cc_start: 0.9135 (t0) cc_final: 0.8909 (t0) REVERT: D 317 ASN cc_start: 0.8434 (t0) cc_final: 0.8179 (t0) REVERT: D 319 MET cc_start: 0.8334 (OUTLIER) cc_final: 0.7989 (ttp) REVERT: E 30 MET cc_start: 0.7741 (mmm) cc_final: 0.7463 (mmm) REVERT: E 46 ASN cc_start: 0.7938 (t0) cc_final: 0.7643 (t0) REVERT: E 245 LYS cc_start: 0.9233 (OUTLIER) cc_final: 0.8796 (ttmt) REVERT: E 256 ASN cc_start: 0.9148 (t0) cc_final: 0.8859 (t0) REVERT: E 319 MET cc_start: 0.8059 (tpp) cc_final: 0.7429 (tpp) REVERT: E 390 GLN cc_start: 0.9023 (tm-30) cc_final: 0.8822 (tm-30) REVERT: E 417 GLN cc_start: 0.9132 (tp40) cc_final: 0.8542 (tp40) REVERT: E 498 GLU cc_start: 0.8000 (tp30) cc_final: 0.7522 (tp30) REVERT: F 118 MET cc_start: 0.8078 (mpp) cc_final: 0.7711 (mpp) REVERT: F 245 LYS cc_start: 0.9307 (tttm) cc_final: 0.9035 (ttmt) REVERT: F 321 TYR cc_start: 0.8769 (OUTLIER) cc_final: 0.8521 (m-80) REVERT: F 351 GLN cc_start: 0.8261 (pm20) cc_final: 0.7872 (pm20) REVERT: G 26 ARG cc_start: 0.9106 (ttp80) cc_final: 0.8105 (ttt90) REVERT: G 30 ASN cc_start: 0.9176 (t0) cc_final: 0.8903 (t0) REVERT: G 73 PHE cc_start: 0.9076 (m-80) cc_final: 0.8773 (m-10) REVERT: H 27 ASP cc_start: 0.8701 (p0) cc_final: 0.8316 (p0) REVERT: H 46 ASN cc_start: 0.8919 (t0) cc_final: 0.8365 (t0) REVERT: H 72 LYS cc_start: 0.9189 (tptp) cc_final: 0.8878 (tptp) REVERT: J 19 ASP cc_start: 0.8821 (m-30) cc_final: 0.8531 (m-30) REVERT: J 21 LEU cc_start: 0.9118 (tp) cc_final: 0.8668 (tp) REVERT: J 25 GLU cc_start: 0.8558 (pt0) cc_final: 0.8285 (pt0) REVERT: J 125 PHE cc_start: 0.6916 (m-80) cc_final: 0.6574 (m-80) REVERT: J 133 ILE cc_start: 0.8501 (tp) cc_final: 0.8244 (tp) REVERT: J 240 PHE cc_start: 0.8459 (m-80) cc_final: 0.7681 (m-10) REVERT: J 261 ASP cc_start: 0.8361 (p0) cc_final: 0.7953 (p0) REVERT: J 309 ILE cc_start: 0.7855 (mp) cc_final: 0.7648 (mt) REVERT: J 399 MET cc_start: 0.7344 (OUTLIER) cc_final: 0.6681 (tmt) REVERT: K 57 ASN cc_start: 0.8338 (p0) cc_final: 0.8136 (t0) REVERT: K 276 PHE cc_start: 0.6558 (m-10) cc_final: 0.6229 (m-10) REVERT: K 465 LEU cc_start: 0.7422 (mt) cc_final: 0.7134 (mt) REVERT: K 491 MET cc_start: 0.8762 (tpp) cc_final: 0.8440 (mmm) REVERT: L 31 MET cc_start: 0.9049 (mmm) cc_final: 0.8816 (mmm) REVERT: L 34 MET cc_start: 0.8671 (mmm) cc_final: 0.8266 (mmm) REVERT: L 82 PHE cc_start: 0.9262 (m-80) cc_final: 0.8916 (m-80) REVERT: M 26 ARG cc_start: 0.8396 (mmm-85) cc_final: 0.8167 (tpp80) REVERT: M 89 GLN cc_start: 0.8844 (mm-40) cc_final: 0.8434 (mm-40) REVERT: N 133 ARG cc_start: 0.5390 (ttm-80) cc_final: 0.4846 (mpt180) REVERT: O 70 ASN cc_start: 0.8526 (t0) cc_final: 0.8188 (t0) REVERT: O 125 PHE cc_start: 0.6211 (m-80) cc_final: 0.5940 (m-80) REVERT: O 128 MET cc_start: 0.8376 (mmm) cc_final: 0.8051 (tpp) REVERT: O 150 ASN cc_start: 0.8756 (t0) cc_final: 0.8384 (t0) REVERT: O 247 TRP cc_start: 0.6142 (m-90) cc_final: 0.5465 (m-90) REVERT: O 340 GLN cc_start: 0.8303 (OUTLIER) cc_final: 0.8032 (pp30) REVERT: O 399 MET cc_start: 0.6652 (OUTLIER) cc_final: 0.5842 (tmm) REVERT: O 415 THR cc_start: 0.8001 (OUTLIER) cc_final: 0.7798 (p) REVERT: P 170 LEU cc_start: 0.2276 (OUTLIER) cc_final: 0.0794 (tp) REVERT: P 187 ARG cc_start: 0.6913 (tmm-80) cc_final: 0.6672 (ttp80) REVERT: P 220 ASP cc_start: 0.5817 (OUTLIER) cc_final: 0.5269 (p0) REVERT: P 275 PHE cc_start: 0.9275 (t80) cc_final: 0.8961 (t80) REVERT: P 276 PHE cc_start: 0.6513 (m-80) cc_final: 0.6040 (m-10) REVERT: P 356 PHE cc_start: 0.8821 (OUTLIER) cc_final: 0.8553 (m-80) REVERT: Q 59 GLN cc_start: 0.8634 (mm110) cc_final: 0.8354 (mm110) REVERT: R 26 ARG cc_start: 0.8353 (mmm-85) cc_final: 0.8032 (mmp80) REVERT: R 27 ASP cc_start: 0.8780 (p0) cc_final: 0.8374 (p0) REVERT: R 33 GLN cc_start: 0.8670 (mt0) cc_final: 0.8389 (tt0) REVERT: R 83 ASP cc_start: 0.7613 (t0) cc_final: 0.7296 (t0) REVERT: S 146 TYR cc_start: 0.7673 (OUTLIER) cc_final: 0.6360 (m-80) REVERT: T 21 LEU cc_start: 0.9153 (tp) cc_final: 0.8538 (tp) REVERT: T 25 GLU cc_start: 0.8656 (mt-10) cc_final: 0.8336 (mt-10) REVERT: T 116 ARG cc_start: 0.8069 (mmt-90) cc_final: 0.7759 (mmt180) REVERT: T 125 PHE cc_start: 0.6532 (m-80) cc_final: 0.6189 (m-80) REVERT: T 128 MET cc_start: 0.7950 (tpp) cc_final: 0.7626 (tpp) REVERT: T 240 PHE cc_start: 0.8359 (m-10) cc_final: 0.7998 (m-10) REVERT: T 344 GLU cc_start: 0.8845 (pt0) cc_final: 0.8600 (pm20) REVERT: T 415 THR cc_start: 0.8461 (OUTLIER) cc_final: 0.8234 (p) REVERT: U 9 ASP cc_start: 0.8996 (t0) cc_final: 0.8719 (t0) REVERT: U 125 GLU cc_start: 0.9017 (mp0) cc_final: 0.8563 (mp0) REVERT: U 156 ASP cc_start: 0.8748 (t0) cc_final: 0.8443 (m-30) REVERT: U 177 ASN cc_start: 0.6557 (OUTLIER) cc_final: 0.6078 (t0) REVERT: U 313 MET cc_start: 0.8171 (tpt) cc_final: 0.7870 (tpp) REVERT: U 358 TRP cc_start: 0.7486 (m100) cc_final: 0.6597 (m-10) REVERT: U 500 LYS cc_start: 0.9128 (mppt) cc_final: 0.8840 (mmmt) REVERT: V 26 ARG cc_start: 0.9037 (ttp80) cc_final: 0.8736 (ttp80) REVERT: V 30 ASN cc_start: 0.9218 (t0) cc_final: 0.8962 (t0) REVERT: W 27 ASP cc_start: 0.8603 (p0) cc_final: 0.8343 (p0) REVERT: W 41 MET cc_start: 0.8259 (tmm) cc_final: 0.7472 (tmm) REVERT: W 83 ASP cc_start: 0.7543 (t0) cc_final: 0.7262 (t0) REVERT: W 89 GLN cc_start: 0.8818 (mm110) cc_final: 0.8429 (mm110) REVERT: X 32 GLU cc_start: 0.8116 (mp0) cc_final: 0.7782 (mp0) REVERT: X 133 ARG cc_start: 0.3963 (OUTLIER) cc_final: 0.3590 (mtp85) REVERT: Y 21 LEU cc_start: 0.9209 (tp) cc_final: 0.8589 (tp) REVERT: Y 25 GLU cc_start: 0.8633 (mt-10) cc_final: 0.8316 (mt-10) REVERT: Y 125 PHE cc_start: 0.6167 (m-80) cc_final: 0.5866 (m-80) REVERT: Y 144 LYS cc_start: 0.8781 (mmtm) cc_final: 0.8513 (mmtm) REVERT: Y 185 MET cc_start: 0.7427 (ptp) cc_final: 0.7169 (ptp) REVERT: Y 223 ASN cc_start: 0.8390 (t0) cc_final: 0.7902 (t0) REVERT: Y 240 PHE cc_start: 0.7869 (m-10) cc_final: 0.7293 (m-10) REVERT: Y 342 LYS cc_start: 0.8675 (pttm) cc_final: 0.8373 (ptpp) REVERT: Y 366 ARG cc_start: 0.8476 (mtm-85) cc_final: 0.7633 (mmt180) REVERT: Y 372 TYR cc_start: 0.8539 (t80) cc_final: 0.8118 (t80) REVERT: Y 399 MET cc_start: 0.6835 (OUTLIER) cc_final: 0.6201 (tmm) REVERT: Z 162 GLU cc_start: 0.8395 (tp30) cc_final: 0.8104 (tp30) REVERT: Z 187 ARG cc_start: 0.7053 (tmm-80) cc_final: 0.6799 (tmm-80) REVERT: Z 275 PHE cc_start: 0.8886 (t80) cc_final: 0.8668 (t80) REVERT: Z 301 PHE cc_start: 0.8540 (m-80) cc_final: 0.8164 (m-80) REVERT: Z 313 MET cc_start: 0.7837 (mmp) cc_final: 0.6873 (mmp) REVERT: Z 318 VAL cc_start: 0.5265 (p) cc_final: 0.4951 (t) REVERT: a 26 ARG cc_start: 0.8940 (ttp-170) cc_final: 0.8663 (ttp80) REVERT: a 34 MET cc_start: 0.8496 (mmm) cc_final: 0.7411 (mmm) REVERT: a 82 PHE cc_start: 0.9146 (m-80) cc_final: 0.8768 (m-80) REVERT: a 87 ASN cc_start: 0.8501 (m110) cc_final: 0.8111 (m-40) REVERT: b 27 ASP cc_start: 0.8678 (p0) cc_final: 0.8281 (p0) REVERT: b 33 GLN cc_start: 0.8413 (OUTLIER) cc_final: 0.8082 (mt0) REVERT: b 46 ASN cc_start: 0.8810 (t0) cc_final: 0.8235 (t0) REVERT: b 72 LYS cc_start: 0.9178 (tptp) cc_final: 0.8870 (tptp) REVERT: c 32 GLU cc_start: 0.8474 (mm-30) cc_final: 0.8152 (mm-30) REVERT: c 108 ASP cc_start: 0.8845 (OUTLIER) cc_final: 0.8428 (t0) REVERT: d 19 ASP cc_start: 0.8790 (m-30) cc_final: 0.8525 (m-30) REVERT: d 125 PHE cc_start: 0.6372 (m-80) cc_final: 0.6004 (m-80) REVERT: d 128 MET cc_start: 0.8340 (mmm) cc_final: 0.7888 (mtp) REVERT: d 130 ASP cc_start: 0.8772 (p0) cc_final: 0.8514 (p0) REVERT: d 133 ILE cc_start: 0.8793 (tp) cc_final: 0.8523 (tp) REVERT: d 191 LYS cc_start: 0.9421 (mmtt) cc_final: 0.9171 (mmtt) REVERT: d 223 ASN cc_start: 0.8391 (t0) cc_final: 0.7508 (t0) REVERT: d 229 THR cc_start: 0.6039 (m) cc_final: 0.5756 (t) REVERT: d 247 TRP cc_start: 0.6467 (m-90) cc_final: 0.5821 (m-90) REVERT: e 43 TRP cc_start: 0.8986 (m100) cc_final: 0.8724 (m100) REVERT: e 52 HIS cc_start: 0.7470 (OUTLIER) cc_final: 0.6840 (t-90) REVERT: e 193 MET cc_start: 0.7480 (mmm) cc_final: 0.7259 (tpp) REVERT: e 275 PHE cc_start: 0.8293 (t80) cc_final: 0.7979 (t80) REVERT: e 296 ARG cc_start: 0.8234 (ptt-90) cc_final: 0.7892 (mtm-85) REVERT: e 301 PHE cc_start: 0.7800 (m-80) cc_final: 0.6588 (m-80) REVERT: e 312 GLN cc_start: 0.8103 (tm-30) cc_final: 0.7330 (tm-30) REVERT: e 323 MET cc_start: 0.7826 (ttt) cc_final: 0.6549 (ttt) REVERT: e 356 PHE cc_start: 0.8636 (m-80) cc_final: 0.8191 (m-80) REVERT: f 28 TYR cc_start: 0.9117 (p90) cc_final: 0.8532 (p90) REVERT: f 34 MET cc_start: 0.8592 (mmm) cc_final: 0.7797 (mmm) REVERT: g 27 ASP cc_start: 0.8770 (p0) cc_final: 0.8487 (p0) REVERT: g 41 MET cc_start: 0.8250 (tmm) cc_final: 0.7360 (tmm) REVERT: g 89 GLN cc_start: 0.8797 (mm-40) cc_final: 0.8411 (mm-40) REVERT: i 19 ASP cc_start: 0.8847 (m-30) cc_final: 0.8531 (m-30) REVERT: i 125 PHE cc_start: 0.6267 (m-80) cc_final: 0.6023 (m-80) REVERT: i 300 LYS cc_start: 0.6020 (tptt) cc_final: 0.5599 (tptt) REVERT: i 342 LYS cc_start: 0.9068 (pttm) cc_final: 0.8831 (pttm) REVERT: i 372 TYR cc_start: 0.8208 (t80) cc_final: 0.7759 (t80) REVERT: i 373 ILE cc_start: 0.8880 (mt) cc_final: 0.8664 (mt) REVERT: i 399 MET cc_start: 0.7073 (OUTLIER) cc_final: 0.6443 (tmt) REVERT: j 7 ASN cc_start: 0.8458 (p0) cc_final: 0.8250 (p0) REVERT: j 9 ASP cc_start: 0.8993 (t0) cc_final: 0.8657 (t0) REVERT: j 33 GLN cc_start: 0.8510 (OUTLIER) cc_final: 0.8240 (pm20) REVERT: j 47 GLU cc_start: 0.8991 (tm-30) cc_final: 0.8674 (tm-30) REVERT: j 180 VAL cc_start: 0.8146 (p) cc_final: 0.7933 (p) REVERT: j 187 ARG cc_start: 0.7277 (ttp80) cc_final: 0.6877 (ttp80) REVERT: j 276 PHE cc_start: 0.5904 (m-80) cc_final: 0.5692 (m-80) REVERT: j 301 PHE cc_start: 0.8033 (m-80) cc_final: 0.7623 (m-80) REVERT: j 330 TRP cc_start: 0.7282 (m100) cc_final: 0.6657 (m100) REVERT: j 386 LEU cc_start: 0.7515 (OUTLIER) cc_final: 0.7273 (pp) REVERT: j 426 TRP cc_start: 0.6764 (t-100) cc_final: 0.6089 (t-100) outliers start: 414 outliers final: 338 residues processed: 2898 average time/residue: 0.7265 time to fit residues: 3674.7312 Evaluate side-chains 3040 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 361 poor density : 2679 time to evaluate : 6.504 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 ILE Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 35 VAL Chi-restraints excluded: chain A residue 43 GLU Chi-restraints excluded: chain A residue 58 SER Chi-restraints excluded: chain A residue 127 THR Chi-restraints excluded: chain A residue 261 THR Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 316 GLN Chi-restraints excluded: chain A residue 361 GLN Chi-restraints excluded: chain A residue 386 SER Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 459 LEU Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain B residue 43 GLU Chi-restraints excluded: chain B residue 58 SER Chi-restraints excluded: chain B residue 95 VAL Chi-restraints excluded: chain B residue 96 VAL Chi-restraints excluded: chain B residue 184 VAL Chi-restraints excluded: chain B residue 261 THR Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain B residue 310 ASP Chi-restraints excluded: chain B residue 311 GLU Chi-restraints excluded: chain B residue 332 ASP Chi-restraints excluded: chain B residue 386 SER Chi-restraints excluded: chain B residue 393 LEU Chi-restraints excluded: chain B residue 394 ASP Chi-restraints excluded: chain B residue 459 LEU Chi-restraints excluded: chain B residue 483 ASN Chi-restraints excluded: chain B residue 497 VAL Chi-restraints excluded: chain C residue 43 GLU Chi-restraints excluded: chain C residue 58 SER Chi-restraints excluded: chain C residue 96 VAL Chi-restraints excluded: chain C residue 118 MET Chi-restraints excluded: chain C residue 182 LEU Chi-restraints excluded: chain C residue 256 ASN Chi-restraints excluded: chain C residue 264 THR Chi-restraints excluded: chain C residue 302 GLU Chi-restraints excluded: chain C residue 310 ASP Chi-restraints excluded: chain C residue 311 GLU Chi-restraints excluded: chain C residue 357 LEU Chi-restraints excluded: chain C residue 361 GLN Chi-restraints excluded: chain C residue 386 SER Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 415 VAL Chi-restraints excluded: chain C residue 459 LEU Chi-restraints excluded: chain C residue 490 LYS Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 504 ILE Chi-restraints excluded: chain D residue 14 VAL Chi-restraints excluded: chain D residue 29 VAL Chi-restraints excluded: chain D residue 35 VAL Chi-restraints excluded: chain D residue 43 GLU Chi-restraints excluded: chain D residue 60 GLU Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 118 MET Chi-restraints excluded: chain D residue 163 TRP Chi-restraints excluded: chain D residue 171 THR Chi-restraints excluded: chain D residue 182 LEU Chi-restraints excluded: chain D residue 210 GLN Chi-restraints excluded: chain D residue 244 ILE Chi-restraints excluded: chain D residue 319 MET Chi-restraints excluded: chain D residue 330 VAL Chi-restraints excluded: chain D residue 381 GLU Chi-restraints excluded: chain D residue 393 LEU Chi-restraints excluded: chain D residue 447 THR Chi-restraints excluded: chain D residue 459 LEU Chi-restraints excluded: chain D residue 479 GLU Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 502 VAL Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 43 GLU Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 106 ASP Chi-restraints excluded: chain E residue 167 THR Chi-restraints excluded: chain E residue 182 LEU Chi-restraints excluded: chain E residue 206 ASN Chi-restraints excluded: chain E residue 245 LYS Chi-restraints excluded: chain E residue 261 THR Chi-restraints excluded: chain E residue 272 LEU Chi-restraints excluded: chain E residue 282 THR Chi-restraints excluded: chain E residue 294 ASP Chi-restraints excluded: chain E residue 330 VAL Chi-restraints excluded: chain E residue 357 LEU Chi-restraints excluded: chain E residue 381 GLU Chi-restraints excluded: chain E residue 386 SER Chi-restraints excluded: chain E residue 393 LEU Chi-restraints excluded: chain E residue 483 ASN Chi-restraints excluded: chain F residue 43 GLU Chi-restraints excluded: chain F residue 58 SER Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 106 ASP Chi-restraints excluded: chain F residue 163 TRP Chi-restraints excluded: chain F residue 182 LEU Chi-restraints excluded: chain F residue 244 ILE Chi-restraints excluded: chain F residue 311 GLU Chi-restraints excluded: chain F residue 321 TYR Chi-restraints excluded: chain F residue 332 ASP Chi-restraints excluded: chain F residue 393 LEU Chi-restraints excluded: chain F residue 413 LEU Chi-restraints excluded: chain F residue 447 THR Chi-restraints excluded: chain F residue 459 LEU Chi-restraints excluded: chain F residue 479 GLU Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain G residue 11 ASN Chi-restraints excluded: chain G residue 32 ASP Chi-restraints excluded: chain G residue 84 ASP Chi-restraints excluded: chain G residue 98 GLU Chi-restraints excluded: chain H residue 4 SER Chi-restraints excluded: chain H residue 10 THR Chi-restraints excluded: chain H residue 50 VAL Chi-restraints excluded: chain H residue 68 ASP Chi-restraints excluded: chain H residue 69 ASP Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 83 ASP Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 106 ILE Chi-restraints excluded: chain I residue 14 VAL Chi-restraints excluded: chain I residue 25 LEU Chi-restraints excluded: chain I residue 35 ILE Chi-restraints excluded: chain I residue 49 TYR Chi-restraints excluded: chain I residue 74 ASP Chi-restraints excluded: chain I residue 126 ASP Chi-restraints excluded: chain J residue 9 ASP Chi-restraints excluded: chain J residue 38 LEU Chi-restraints excluded: chain J residue 57 SER Chi-restraints excluded: chain J residue 78 PHE Chi-restraints excluded: chain J residue 144 LYS Chi-restraints excluded: chain J residue 167 TRP Chi-restraints excluded: chain J residue 212 TYR Chi-restraints excluded: chain J residue 225 ILE Chi-restraints excluded: chain J residue 229 THR Chi-restraints excluded: chain J residue 317 VAL Chi-restraints excluded: chain J residue 333 ASN Chi-restraints excluded: chain J residue 347 GLU Chi-restraints excluded: chain J residue 381 VAL Chi-restraints excluded: chain J residue 399 MET Chi-restraints excluded: chain J residue 408 SER Chi-restraints excluded: chain K residue 16 TRP Chi-restraints excluded: chain K residue 17 LEU Chi-restraints excluded: chain K residue 33 GLN Chi-restraints excluded: chain K residue 47 GLU Chi-restraints excluded: chain K residue 123 LEU Chi-restraints excluded: chain K residue 143 ILE Chi-restraints excluded: chain K residue 278 LYS Chi-restraints excluded: chain K residue 308 VAL Chi-restraints excluded: chain K residue 430 THR Chi-restraints excluded: chain K residue 482 LEU Chi-restraints excluded: chain L residue 11 ASN Chi-restraints excluded: chain L residue 32 ASP Chi-restraints excluded: chain L residue 41 ASP Chi-restraints excluded: chain L residue 55 ILE Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 23 VAL Chi-restraints excluded: chain M residue 62 SER Chi-restraints excluded: chain M residue 69 ASP Chi-restraints excluded: chain M residue 85 THR Chi-restraints excluded: chain N residue 35 ILE Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 74 ASP Chi-restraints excluded: chain N residue 78 LEU Chi-restraints excluded: chain N residue 84 SER Chi-restraints excluded: chain N residue 92 LEU Chi-restraints excluded: chain N residue 113 VAL Chi-restraints excluded: chain N residue 138 THR Chi-restraints excluded: chain N residue 146 TYR Chi-restraints excluded: chain O residue 5 ASN Chi-restraints excluded: chain O residue 57 SER Chi-restraints excluded: chain O residue 78 PHE Chi-restraints excluded: chain O residue 101 VAL Chi-restraints excluded: chain O residue 104 THR Chi-restraints excluded: chain O residue 172 VAL Chi-restraints excluded: chain O residue 173 ILE Chi-restraints excluded: chain O residue 198 LEU Chi-restraints excluded: chain O residue 212 TYR Chi-restraints excluded: chain O residue 229 THR Chi-restraints excluded: chain O residue 255 ASP Chi-restraints excluded: chain O residue 306 THR Chi-restraints excluded: chain O residue 317 VAL Chi-restraints excluded: chain O residue 333 ASN Chi-restraints excluded: chain O residue 340 GLN Chi-restraints excluded: chain O residue 349 LEU Chi-restraints excluded: chain O residue 399 MET Chi-restraints excluded: chain O residue 415 THR Chi-restraints excluded: chain P residue 18 HIS Chi-restraints excluded: chain P residue 50 VAL Chi-restraints excluded: chain P residue 123 LEU Chi-restraints excluded: chain P residue 143 ILE Chi-restraints excluded: chain P residue 150 LEU Chi-restraints excluded: chain P residue 170 LEU Chi-restraints excluded: chain P residue 180 VAL Chi-restraints excluded: chain P residue 220 ASP Chi-restraints excluded: chain P residue 311 ASP Chi-restraints excluded: chain P residue 356 PHE Chi-restraints excluded: chain Q residue 25 ILE Chi-restraints excluded: chain Q residue 32 ASP Chi-restraints excluded: chain Q residue 43 VAL Chi-restraints excluded: chain Q residue 55 ILE Chi-restraints excluded: chain Q residue 78 ASP Chi-restraints excluded: chain R residue 4 SER Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 62 SER Chi-restraints excluded: chain R residue 68 ASP Chi-restraints excluded: chain R residue 69 ASP Chi-restraints excluded: chain R residue 85 THR Chi-restraints excluded: chain R residue 97 GLU Chi-restraints excluded: chain R residue 101 VAL Chi-restraints excluded: chain S residue 25 LEU Chi-restraints excluded: chain S residue 53 LEU Chi-restraints excluded: chain S residue 74 ASP Chi-restraints excluded: chain S residue 75 ASP Chi-restraints excluded: chain S residue 101 THR Chi-restraints excluded: chain S residue 105 THR Chi-restraints excluded: chain S residue 126 ASP Chi-restraints excluded: chain S residue 146 TYR Chi-restraints excluded: chain T residue 9 ASP Chi-restraints excluded: chain T residue 10 THR Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 172 VAL Chi-restraints excluded: chain T residue 212 TYR Chi-restraints excluded: chain T residue 216 VAL Chi-restraints excluded: chain T residue 229 THR Chi-restraints excluded: chain T residue 255 ASP Chi-restraints excluded: chain T residue 317 VAL Chi-restraints excluded: chain T residue 318 THR Chi-restraints excluded: chain T residue 373 ILE Chi-restraints excluded: chain T residue 381 VAL Chi-restraints excluded: chain T residue 415 THR Chi-restraints excluded: chain U residue 143 ILE Chi-restraints excluded: chain U residue 177 ASN Chi-restraints excluded: chain U residue 298 ASP Chi-restraints excluded: chain U residue 308 VAL Chi-restraints excluded: chain U residue 386 LEU Chi-restraints excluded: chain U residue 469 VAL Chi-restraints excluded: chain U residue 479 LEU Chi-restraints excluded: chain U residue 482 LEU Chi-restraints excluded: chain V residue 11 ASN Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain V residue 98 GLU Chi-restraints excluded: chain W residue 16 LEU Chi-restraints excluded: chain W residue 62 SER Chi-restraints excluded: chain W residue 68 ASP Chi-restraints excluded: chain W residue 69 ASP Chi-restraints excluded: chain W residue 85 THR Chi-restraints excluded: chain W residue 101 VAL Chi-restraints excluded: chain W residue 105 VAL Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 49 TYR Chi-restraints excluded: chain X residue 113 VAL Chi-restraints excluded: chain X residue 120 LEU Chi-restraints excluded: chain X residue 133 ARG Chi-restraints excluded: chain X residue 138 THR Chi-restraints excluded: chain X residue 146 TYR Chi-restraints excluded: chain Y residue 9 ASP Chi-restraints excluded: chain Y residue 53 ILE Chi-restraints excluded: chain Y residue 167 TRP Chi-restraints excluded: chain Y residue 198 LEU Chi-restraints excluded: chain Y residue 212 TYR Chi-restraints excluded: chain Y residue 216 VAL Chi-restraints excluded: chain Y residue 229 THR Chi-restraints excluded: chain Y residue 356 SER Chi-restraints excluded: chain Y residue 373 ILE Chi-restraints excluded: chain Y residue 394 THR Chi-restraints excluded: chain Y residue 399 MET Chi-restraints excluded: chain Y residue 407 ILE Chi-restraints excluded: chain Z residue 126 ILE Chi-restraints excluded: chain Z residue 143 ILE Chi-restraints excluded: chain Z residue 156 ASP Chi-restraints excluded: chain Z residue 183 LEU Chi-restraints excluded: chain Z residue 228 VAL Chi-restraints excluded: chain Z residue 265 LEU Chi-restraints excluded: chain Z residue 311 ASP Chi-restraints excluded: chain Z residue 334 VAL Chi-restraints excluded: chain Z residue 386 LEU Chi-restraints excluded: chain Z residue 479 LEU Chi-restraints excluded: chain a residue 15 SER Chi-restraints excluded: chain a residue 32 ASP Chi-restraints excluded: chain a residue 46 CYS Chi-restraints excluded: chain a residue 55 ILE Chi-restraints excluded: chain b residue 4 SER Chi-restraints excluded: chain b residue 10 THR Chi-restraints excluded: chain b residue 22 MET Chi-restraints excluded: chain b residue 33 GLN Chi-restraints excluded: chain b residue 40 LEU Chi-restraints excluded: chain b residue 41 MET Chi-restraints excluded: chain b residue 50 VAL Chi-restraints excluded: chain b residue 68 ASP Chi-restraints excluded: chain b residue 69 ASP Chi-restraints excluded: chain b residue 78 ILE Chi-restraints excluded: chain b residue 83 ASP Chi-restraints excluded: chain b residue 85 THR Chi-restraints excluded: chain b residue 106 ILE Chi-restraints excluded: chain c residue 18 SER Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 75 ASP Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 92 LEU Chi-restraints excluded: chain c residue 108 ASP Chi-restraints excluded: chain c residue 120 LEU Chi-restraints excluded: chain d residue 5 ASN Chi-restraints excluded: chain d residue 9 ASP Chi-restraints excluded: chain d residue 27 GLU Chi-restraints excluded: chain d residue 57 SER Chi-restraints excluded: chain d residue 78 PHE Chi-restraints excluded: chain d residue 104 THR Chi-restraints excluded: chain d residue 119 THR Chi-restraints excluded: chain d residue 126 THR Chi-restraints excluded: chain d residue 198 LEU Chi-restraints excluded: chain d residue 212 TYR Chi-restraints excluded: chain d residue 225 ILE Chi-restraints excluded: chain d residue 300 LYS Chi-restraints excluded: chain d residue 304 LYS Chi-restraints excluded: chain d residue 317 VAL Chi-restraints excluded: chain d residue 319 VAL Chi-restraints excluded: chain d residue 381 VAL Chi-restraints excluded: chain d residue 407 ILE Chi-restraints excluded: chain d residue 412 VAL Chi-restraints excluded: chain e residue 18 HIS Chi-restraints excluded: chain e residue 52 HIS Chi-restraints excluded: chain e residue 54 LYS Chi-restraints excluded: chain e residue 123 LEU Chi-restraints excluded: chain e residue 143 ILE Chi-restraints excluded: chain e residue 171 MET Chi-restraints excluded: chain e residue 185 VAL Chi-restraints excluded: chain e residue 302 ASP Chi-restraints excluded: chain e residue 498 ASP Chi-restraints excluded: chain f residue 25 ILE Chi-restraints excluded: chain f residue 32 ASP Chi-restraints excluded: chain f residue 43 VAL Chi-restraints excluded: chain f residue 55 ILE Chi-restraints excluded: chain g residue 10 THR Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 62 SER Chi-restraints excluded: chain g residue 69 ASP Chi-restraints excluded: chain g residue 85 THR Chi-restraints excluded: chain g residue 87 ILE Chi-restraints excluded: chain g residue 106 ILE Chi-restraints excluded: chain h residue 53 LEU Chi-restraints excluded: chain h residue 98 ASP Chi-restraints excluded: chain i residue 5 ASN Chi-restraints excluded: chain i residue 9 ASP Chi-restraints excluded: chain i residue 56 SER Chi-restraints excluded: chain i residue 57 SER Chi-restraints excluded: chain i residue 78 PHE Chi-restraints excluded: chain i residue 198 LEU Chi-restraints excluded: chain i residue 216 VAL Chi-restraints excluded: chain i residue 229 THR Chi-restraints excluded: chain i residue 255 ASP Chi-restraints excluded: chain i residue 264 TRP Chi-restraints excluded: chain i residue 317 VAL Chi-restraints excluded: chain i residue 399 MET Chi-restraints excluded: chain j residue 33 GLN Chi-restraints excluded: chain j residue 117 ASN Chi-restraints excluded: chain j residue 123 LEU Chi-restraints excluded: chain j residue 137 LEU Chi-restraints excluded: chain j residue 386 LEU Chi-restraints excluded: chain j residue 455 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1056 random chunks: chunk 629 optimal weight: 4.9990 chunk 406 optimal weight: 30.0000 chunk 607 optimal weight: 2.9990 chunk 306 optimal weight: 0.0370 chunk 199 optimal weight: 5.9990 chunk 197 optimal weight: 5.9990 chunk 647 optimal weight: 40.0000 chunk 693 optimal weight: 7.9990 chunk 503 optimal weight: 1.9990 chunk 94 optimal weight: 7.9990 chunk 800 optimal weight: 8.9990 overall best weight: 3.2066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 361 GLN C 210 GLN ** D 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 455 GLN E 455 GLN F 191 GLN ** F 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 251 ASN F 361 GLN G 87 ASN ** H 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 157 ASN ** J 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 12 GLN ** L 47 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 333 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 204 HIS ** R 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 177 ASN ** U 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 444 GLN ** V 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 129 GLN Y 333 ASN ** a 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 257 GLN ** d 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN ** g 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 481 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8023 moved from start: 0.2457 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 82122 Z= 0.241 Angle : 0.662 12.878 112074 Z= 0.336 Chirality : 0.046 0.240 12870 Planarity : 0.005 0.082 14658 Dihedral : 4.991 41.562 11448 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 14.43 Ramachandran Plot: Outliers : 0.28 % Allowed : 7.83 % Favored : 91.89 % Rotamer: Outliers : 4.79 % Allowed : 25.91 % Favored : 69.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 1.20 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.08 (0.08), residues: 10626 helix: 1.52 (0.10), residues: 2466 sheet: -0.62 (0.11), residues: 2244 loop : -1.81 (0.08), residues: 5916 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.081 0.001 TRP U 16 HIS 0.013 0.001 HIS e 52 PHE 0.026 0.001 PHE Q 73 TYR 0.034 0.001 TYR Q 28 ARG 0.016 0.001 ARG C 450 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3150 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 409 poor density : 2741 time to evaluate : 6.629 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: A 1 MET cc_start: 0.7444 (mmt) cc_final: 0.7170 (mmt) REVERT: A 46 ASN cc_start: 0.8484 (t0) cc_final: 0.8217 (t0) REVERT: A 165 GLN cc_start: 0.9119 (tp40) cc_final: 0.8871 (tp40) REVERT: A 317 ASN cc_start: 0.8341 (t0) cc_final: 0.7957 (t0) REVERT: A 503 MET cc_start: 0.7919 (tpp) cc_final: 0.7711 (tpp) REVERT: B 46 ASN cc_start: 0.8531 (t0) cc_final: 0.8217 (t0) REVERT: B 199 TRP cc_start: 0.7966 (p90) cc_final: 0.7487 (p90) REVERT: B 430 THR cc_start: 0.9054 (m) cc_final: 0.8555 (p) REVERT: C 51 LEU cc_start: 0.9570 (tp) cc_final: 0.9279 (tp) REVERT: C 176 THR cc_start: 0.8118 (OUTLIER) cc_final: 0.7860 (t) REVERT: C 213 ASP cc_start: 0.8425 (p0) cc_final: 0.7947 (p0) REVERT: C 245 LYS cc_start: 0.9203 (ttmt) cc_final: 0.8938 (ttmt) REVERT: C 299 CYS cc_start: 0.8598 (m) cc_final: 0.8269 (m) REVERT: C 302 GLU cc_start: 0.8535 (OUTLIER) cc_final: 0.8181 (mp0) REVERT: C 319 MET cc_start: 0.8164 (ttm) cc_final: 0.7769 (ttm) REVERT: C 433 LYS cc_start: 0.8485 (mttm) cc_final: 0.8218 (mttm) REVERT: D 155 GLN cc_start: 0.8067 (mm-40) cc_final: 0.7433 (tp40) REVERT: D 256 ASN cc_start: 0.9124 (t0) cc_final: 0.8884 (t0) REVERT: D 317 ASN cc_start: 0.8398 (t0) cc_final: 0.8148 (t0) REVERT: D 319 MET cc_start: 0.8354 (OUTLIER) cc_final: 0.8009 (ttp) REVERT: E 30 MET cc_start: 0.7815 (mmm) cc_final: 0.7492 (mmm) REVERT: E 46 ASN cc_start: 0.7910 (t0) cc_final: 0.7669 (t0) REVERT: E 245 LYS cc_start: 0.9254 (OUTLIER) cc_final: 0.8827 (ttmt) REVERT: E 256 ASN cc_start: 0.9130 (t0) cc_final: 0.8821 (t0) REVERT: E 319 MET cc_start: 0.7922 (tpp) cc_final: 0.7585 (tpp) REVERT: E 390 GLN cc_start: 0.9038 (tm-30) cc_final: 0.8799 (tm-30) REVERT: E 398 ASN cc_start: 0.9031 (m-40) cc_final: 0.8538 (m110) REVERT: E 417 GLN cc_start: 0.9129 (tp40) cc_final: 0.8481 (tp40) REVERT: E 498 GLU cc_start: 0.8009 (tp30) cc_final: 0.7550 (tp30) REVERT: F 118 MET cc_start: 0.8078 (mpp) cc_final: 0.7711 (mpp) REVERT: F 245 LYS cc_start: 0.9314 (tttm) cc_final: 0.9037 (ttmt) REVERT: F 351 GLN cc_start: 0.8255 (pm20) cc_final: 0.7731 (pm20) REVERT: G 26 ARG cc_start: 0.9099 (ttp80) cc_final: 0.8101 (ttt90) REVERT: G 30 ASN cc_start: 0.9204 (t0) cc_final: 0.8934 (t0) REVERT: G 73 PHE cc_start: 0.9135 (m-80) cc_final: 0.8786 (m-10) REVERT: H 27 ASP cc_start: 0.8698 (p0) cc_final: 0.8313 (p0) REVERT: H 46 ASN cc_start: 0.8935 (t0) cc_final: 0.8383 (t0) REVERT: H 72 LYS cc_start: 0.9159 (tptp) cc_final: 0.8765 (tptp) REVERT: J 19 ASP cc_start: 0.8826 (m-30) cc_final: 0.8545 (m-30) REVERT: J 21 LEU cc_start: 0.9107 (tp) cc_final: 0.8656 (tp) REVERT: J 25 GLU cc_start: 0.8521 (pt0) cc_final: 0.8245 (pt0) REVERT: J 125 PHE cc_start: 0.6861 (m-80) cc_final: 0.6574 (m-80) REVERT: J 191 LYS cc_start: 0.8189 (mmmt) cc_final: 0.7583 (mmtt) REVERT: J 240 PHE cc_start: 0.8464 (m-80) cc_final: 0.7662 (m-10) REVERT: J 261 ASP cc_start: 0.8332 (p0) cc_final: 0.7933 (p0) REVERT: J 309 ILE cc_start: 0.7852 (mp) cc_final: 0.7642 (mt) REVERT: J 399 MET cc_start: 0.7333 (OUTLIER) cc_final: 0.6676 (tmt) REVERT: K 276 PHE cc_start: 0.6507 (m-10) cc_final: 0.6185 (m-10) REVERT: K 356 PHE cc_start: 0.8822 (OUTLIER) cc_final: 0.8236 (m-80) REVERT: K 465 LEU cc_start: 0.7442 (mt) cc_final: 0.7128 (mt) REVERT: K 491 MET cc_start: 0.8717 (tpp) cc_final: 0.8467 (mmm) REVERT: L 31 MET cc_start: 0.9042 (mmm) cc_final: 0.8807 (mmm) REVERT: L 34 MET cc_start: 0.8661 (mmm) cc_final: 0.8402 (tpp) REVERT: L 82 PHE cc_start: 0.9265 (m-80) cc_final: 0.8917 (m-80) REVERT: M 26 ARG cc_start: 0.8429 (mmm-85) cc_final: 0.8135 (tpp80) REVERT: M 89 GLN cc_start: 0.8789 (mm-40) cc_final: 0.8360 (mm-40) REVERT: N 41 GLU cc_start: 0.7763 (tm-30) cc_final: 0.7269 (tm-30) REVERT: N 58 LYS cc_start: 0.9167 (ptmm) cc_final: 0.8805 (ptmm) REVERT: N 111 ARG cc_start: 0.7331 (mtt90) cc_final: 0.7103 (mmt90) REVERT: N 133 ARG cc_start: 0.5459 (ttm-80) cc_final: 0.4872 (mpt180) REVERT: O 70 ASN cc_start: 0.8493 (t0) cc_final: 0.8141 (t0) REVERT: O 125 PHE cc_start: 0.6254 (m-80) cc_final: 0.5967 (m-80) REVERT: O 144 LYS cc_start: 0.9178 (mmmt) cc_final: 0.8929 (mmmt) REVERT: O 150 ASN cc_start: 0.8749 (t0) cc_final: 0.8393 (t0) REVERT: O 191 LYS cc_start: 0.8571 (mmtt) cc_final: 0.8221 (mmmt) REVERT: O 247 TRP cc_start: 0.6128 (m-90) cc_final: 0.5467 (m-90) REVERT: O 349 LEU cc_start: 0.8817 (OUTLIER) cc_final: 0.8545 (mm) REVERT: O 399 MET cc_start: 0.6707 (OUTLIER) cc_final: 0.5920 (tmm) REVERT: O 415 THR cc_start: 0.7998 (OUTLIER) cc_final: 0.7790 (p) REVERT: P 170 LEU cc_start: 0.2296 (OUTLIER) cc_final: 0.0788 (tp) REVERT: P 187 ARG cc_start: 0.6828 (tmm-80) cc_final: 0.6501 (ttp80) REVERT: P 220 ASP cc_start: 0.5837 (OUTLIER) cc_final: 0.5301 (p0) REVERT: P 275 PHE cc_start: 0.9266 (t80) cc_final: 0.8955 (t80) REVERT: P 276 PHE cc_start: 0.6520 (m-80) cc_final: 0.6028 (m-10) REVERT: P 356 PHE cc_start: 0.8823 (OUTLIER) cc_final: 0.8542 (m-80) REVERT: Q 34 MET cc_start: 0.8576 (mmm) cc_final: 0.8200 (mmm) REVERT: Q 59 GLN cc_start: 0.8648 (mm110) cc_final: 0.8362 (mm110) REVERT: R 26 ARG cc_start: 0.8355 (mmm-85) cc_final: 0.8124 (mmp80) REVERT: R 27 ASP cc_start: 0.8775 (p0) cc_final: 0.8360 (p0) REVERT: R 33 GLN cc_start: 0.8590 (mt0) cc_final: 0.8304 (tt0) REVERT: R 41 MET cc_start: 0.7969 (tmm) cc_final: 0.7052 (tmm) REVERT: R 83 ASP cc_start: 0.7615 (t0) cc_final: 0.7294 (t0) REVERT: S 146 TYR cc_start: 0.7653 (OUTLIER) cc_final: 0.6410 (m-80) REVERT: T 21 LEU cc_start: 0.9139 (tp) cc_final: 0.8509 (tp) REVERT: T 25 GLU cc_start: 0.8642 (mt-10) cc_final: 0.8327 (mt-10) REVERT: T 125 PHE cc_start: 0.6522 (m-80) cc_final: 0.6179 (m-80) REVERT: T 128 MET cc_start: 0.7914 (tpp) cc_final: 0.7589 (tpp) REVERT: T 207 MET cc_start: 0.7392 (tpp) cc_final: 0.7136 (tpp) REVERT: T 240 PHE cc_start: 0.8364 (m-10) cc_final: 0.7981 (m-10) REVERT: T 344 GLU cc_start: 0.8843 (pt0) cc_final: 0.8597 (pm20) REVERT: T 415 THR cc_start: 0.8479 (OUTLIER) cc_final: 0.8247 (p) REVERT: U 9 ASP cc_start: 0.8986 (t0) cc_final: 0.8711 (t0) REVERT: U 125 GLU cc_start: 0.8997 (mp0) cc_final: 0.8559 (mp0) REVERT: U 177 ASN cc_start: 0.6509 (OUTLIER) cc_final: 0.6004 (t0) REVERT: U 193 MET cc_start: 0.7714 (mmm) cc_final: 0.7357 (tpt) REVERT: U 313 MET cc_start: 0.7927 (tpt) cc_final: 0.7626 (tpp) REVERT: U 358 TRP cc_start: 0.7505 (m100) cc_final: 0.6695 (m-10) REVERT: U 500 LYS cc_start: 0.9122 (mppt) cc_final: 0.8828 (mmmt) REVERT: V 30 ASN cc_start: 0.9212 (t0) cc_final: 0.8949 (t0) REVERT: W 27 ASP cc_start: 0.8602 (p0) cc_final: 0.8333 (p0) REVERT: W 41 MET cc_start: 0.8241 (tmm) cc_final: 0.7468 (tmm) REVERT: W 42 ARG cc_start: 0.8660 (ttp80) cc_final: 0.7630 (ttt180) REVERT: W 83 ASP cc_start: 0.7411 (t0) cc_final: 0.7116 (t0) REVERT: W 89 GLN cc_start: 0.8849 (mm110) cc_final: 0.8504 (mm110) REVERT: X 32 GLU cc_start: 0.8086 (mp0) cc_final: 0.7774 (mp0) REVERT: Y 21 LEU cc_start: 0.9201 (tp) cc_final: 0.8573 (tp) REVERT: Y 25 GLU cc_start: 0.8634 (mt-10) cc_final: 0.8311 (mt-10) REVERT: Y 116 ARG cc_start: 0.8145 (mpt180) cc_final: 0.7156 (mpt180) REVERT: Y 125 PHE cc_start: 0.6151 (m-80) cc_final: 0.5869 (m-80) REVERT: Y 223 ASN cc_start: 0.8325 (t0) cc_final: 0.7824 (t0) REVERT: Y 240 PHE cc_start: 0.7928 (m-10) cc_final: 0.7348 (m-10) REVERT: Y 366 ARG cc_start: 0.8456 (mtm-85) cc_final: 0.7626 (mmt180) REVERT: Y 372 TYR cc_start: 0.8536 (t80) cc_final: 0.8145 (t80) REVERT: Y 399 MET cc_start: 0.6855 (OUTLIER) cc_final: 0.6214 (tmm) REVERT: Z 33 GLN cc_start: 0.8280 (mp10) cc_final: 0.7826 (mp10) REVERT: Z 162 GLU cc_start: 0.8464 (tp30) cc_final: 0.8146 (tp30) REVERT: Z 185 VAL cc_start: 0.8590 (p) cc_final: 0.8178 (p) REVERT: Z 187 ARG cc_start: 0.7109 (tmm-80) cc_final: 0.6804 (tmm-80) REVERT: Z 196 LEU cc_start: 0.8271 (mp) cc_final: 0.7786 (tp) REVERT: Z 301 PHE cc_start: 0.8505 (m-80) cc_final: 0.8112 (m-80) REVERT: a 26 ARG cc_start: 0.8954 (ttp-170) cc_final: 0.8692 (ttp80) REVERT: a 34 MET cc_start: 0.8544 (mmm) cc_final: 0.7470 (mmm) REVERT: a 82 PHE cc_start: 0.9121 (m-80) cc_final: 0.8737 (m-80) REVERT: a 87 ASN cc_start: 0.8541 (m110) cc_final: 0.8173 (m-40) REVERT: b 27 ASP cc_start: 0.8674 (p0) cc_final: 0.8287 (p0) REVERT: b 46 ASN cc_start: 0.8796 (t0) cc_final: 0.8220 (t0) REVERT: b 72 LYS cc_start: 0.9147 (tptp) cc_final: 0.8803 (tptp) REVERT: c 32 GLU cc_start: 0.8464 (mm-30) cc_final: 0.8134 (mm-30) REVERT: c 108 ASP cc_start: 0.8832 (OUTLIER) cc_final: 0.8491 (t70) REVERT: d 19 ASP cc_start: 0.8770 (m-30) cc_final: 0.8506 (m-30) REVERT: d 125 PHE cc_start: 0.6380 (m-80) cc_final: 0.5999 (m-80) REVERT: d 128 MET cc_start: 0.8375 (mmm) cc_final: 0.7862 (mtp) REVERT: d 130 ASP cc_start: 0.8746 (p0) cc_final: 0.8516 (p0) REVERT: d 133 ILE cc_start: 0.8738 (tp) cc_final: 0.8527 (tp) REVERT: d 223 ASN cc_start: 0.8365 (t0) cc_final: 0.7484 (t0) REVERT: d 229 THR cc_start: 0.6010 (m) cc_final: 0.5707 (t) REVERT: d 247 TRP cc_start: 0.6434 (m-90) cc_final: 0.5815 (m-90) REVERT: e 43 TRP cc_start: 0.8963 (m100) cc_final: 0.8700 (m100) REVERT: e 125 GLU cc_start: 0.8843 (pm20) cc_final: 0.8419 (pm20) REVERT: e 275 PHE cc_start: 0.8319 (t80) cc_final: 0.8010 (t80) REVERT: e 296 ARG cc_start: 0.8344 (ptt-90) cc_final: 0.7946 (mtm-85) REVERT: e 301 PHE cc_start: 0.7786 (m-80) cc_final: 0.6562 (m-80) REVERT: e 312 GLN cc_start: 0.8213 (tm-30) cc_final: 0.7406 (tm-30) REVERT: e 323 MET cc_start: 0.7826 (ttt) cc_final: 0.6537 (ttt) REVERT: e 356 PHE cc_start: 0.8633 (m-80) cc_final: 0.8188 (m-80) REVERT: f 28 TYR cc_start: 0.9096 (p90) cc_final: 0.8543 (p90) REVERT: f 34 MET cc_start: 0.8575 (mmm) cc_final: 0.7837 (mmm) REVERT: g 27 ASP cc_start: 0.8757 (p0) cc_final: 0.8478 (p0) REVERT: g 41 MET cc_start: 0.8224 (tmm) cc_final: 0.7357 (tmm) REVERT: g 89 GLN cc_start: 0.8802 (mm-40) cc_final: 0.8384 (mm-40) REVERT: i 19 ASP cc_start: 0.8833 (m-30) cc_final: 0.8530 (m-30) REVERT: i 125 PHE cc_start: 0.6250 (m-80) cc_final: 0.6002 (m-80) REVERT: i 300 LYS cc_start: 0.6188 (tptt) cc_final: 0.5771 (tptt) REVERT: i 342 LYS cc_start: 0.9069 (pttm) cc_final: 0.8808 (pttm) REVERT: i 372 TYR cc_start: 0.8217 (t80) cc_final: 0.7780 (t80) REVERT: i 373 ILE cc_start: 0.8885 (mt) cc_final: 0.8668 (mt) REVERT: i 399 MET cc_start: 0.7042 (OUTLIER) cc_final: 0.6424 (tmt) REVERT: j 7 ASN cc_start: 0.8457 (p0) cc_final: 0.8235 (p0) REVERT: j 9 ASP cc_start: 0.9000 (t0) cc_final: 0.8671 (t0) REVERT: j 33 GLN cc_start: 0.8582 (OUTLIER) cc_final: 0.8336 (pm20) REVERT: j 47 GLU cc_start: 0.9013 (tm-30) cc_final: 0.8692 (tm-30) REVERT: j 180 VAL cc_start: 0.8133 (p) cc_final: 0.7914 (p) REVERT: j 187 ARG cc_start: 0.7364 (ttp80) cc_final: 0.7034 (ttp80) REVERT: j 193 MET cc_start: 0.6486 (mmp) cc_final: 0.5788 (mmp) REVERT: j 276 PHE cc_start: 0.6044 (m-80) cc_final: 0.5728 (m-80) REVERT: j 301 PHE cc_start: 0.7998 (m-80) cc_final: 0.7552 (m-80) REVERT: j 330 TRP cc_start: 0.7380 (m100) cc_final: 0.6786 (m100) REVERT: j 386 LEU cc_start: 0.7352 (OUTLIER) cc_final: 0.7130 (pp) REVERT: j 426 TRP cc_start: 0.6723 (t-100) cc_final: 0.6064 (t-100) outliers start: 409 outliers final: 347 residues processed: 2906 average time/residue: 0.6890 time to fit residues: 3472.9550 Evaluate side-chains 3072 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 367 poor density : 2705 time to evaluate : 6.421 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 ILE Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 35 VAL Chi-restraints excluded: chain A residue 43 GLU Chi-restraints excluded: chain A residue 58 SER Chi-restraints excluded: chain A residue 127 THR Chi-restraints excluded: chain A residue 261 THR Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 316 GLN Chi-restraints excluded: chain A residue 361 GLN Chi-restraints excluded: chain A residue 386 SER Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 459 LEU Chi-restraints excluded: chain A residue 483 ASN Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain B residue 14 VAL Chi-restraints excluded: chain B residue 43 GLU Chi-restraints excluded: chain B residue 58 SER Chi-restraints excluded: chain B residue 96 VAL Chi-restraints excluded: chain B residue 182 LEU Chi-restraints excluded: chain B residue 184 VAL Chi-restraints excluded: chain B residue 242 ASP Chi-restraints excluded: chain B residue 261 THR Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain B residue 310 ASP Chi-restraints excluded: chain B residue 311 GLU Chi-restraints excluded: chain B residue 386 SER Chi-restraints excluded: chain B residue 393 LEU Chi-restraints excluded: chain B residue 394 ASP Chi-restraints excluded: chain B residue 459 LEU Chi-restraints excluded: chain B residue 497 VAL Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 43 GLU Chi-restraints excluded: chain C residue 58 SER Chi-restraints excluded: chain C residue 96 VAL Chi-restraints excluded: chain C residue 118 MET Chi-restraints excluded: chain C residue 176 THR Chi-restraints excluded: chain C residue 182 LEU Chi-restraints excluded: chain C residue 264 THR Chi-restraints excluded: chain C residue 269 LEU Chi-restraints excluded: chain C residue 302 GLU Chi-restraints excluded: chain C residue 310 ASP Chi-restraints excluded: chain C residue 311 GLU Chi-restraints excluded: chain C residue 357 LEU Chi-restraints excluded: chain C residue 381 GLU Chi-restraints excluded: chain C residue 386 SER Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 415 VAL Chi-restraints excluded: chain C residue 459 LEU Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 504 ILE Chi-restraints excluded: chain D residue 14 VAL Chi-restraints excluded: chain D residue 29 VAL Chi-restraints excluded: chain D residue 43 GLU Chi-restraints excluded: chain D residue 58 SER Chi-restraints excluded: chain D residue 60 GLU Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 118 MET Chi-restraints excluded: chain D residue 171 THR Chi-restraints excluded: chain D residue 182 LEU Chi-restraints excluded: chain D residue 319 MET Chi-restraints excluded: chain D residue 330 VAL Chi-restraints excluded: chain D residue 381 GLU Chi-restraints excluded: chain D residue 393 LEU Chi-restraints excluded: chain D residue 447 THR Chi-restraints excluded: chain D residue 459 LEU Chi-restraints excluded: chain D residue 479 GLU Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 43 GLU Chi-restraints excluded: chain E residue 58 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 106 ASP Chi-restraints excluded: chain E residue 167 THR Chi-restraints excluded: chain E residue 182 LEU Chi-restraints excluded: chain E residue 199 TRP Chi-restraints excluded: chain E residue 206 ASN Chi-restraints excluded: chain E residue 245 LYS Chi-restraints excluded: chain E residue 272 LEU Chi-restraints excluded: chain E residue 282 THR Chi-restraints excluded: chain E residue 294 ASP Chi-restraints excluded: chain E residue 330 VAL Chi-restraints excluded: chain E residue 357 LEU Chi-restraints excluded: chain E residue 381 GLU Chi-restraints excluded: chain E residue 386 SER Chi-restraints excluded: chain E residue 393 LEU Chi-restraints excluded: chain E residue 447 THR Chi-restraints excluded: chain E residue 483 ASN Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain F residue 35 VAL Chi-restraints excluded: chain F residue 43 GLU Chi-restraints excluded: chain F residue 58 SER Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 106 ASP Chi-restraints excluded: chain F residue 182 LEU Chi-restraints excluded: chain F residue 244 ILE Chi-restraints excluded: chain F residue 261 THR Chi-restraints excluded: chain F residue 272 LEU Chi-restraints excluded: chain F residue 282 THR Chi-restraints excluded: chain F residue 311 GLU Chi-restraints excluded: chain F residue 321 TYR Chi-restraints excluded: chain F residue 332 ASP Chi-restraints excluded: chain F residue 361 GLN Chi-restraints excluded: chain F residue 381 GLU Chi-restraints excluded: chain F residue 393 LEU Chi-restraints excluded: chain F residue 413 LEU Chi-restraints excluded: chain F residue 447 THR Chi-restraints excluded: chain F residue 479 GLU Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain G residue 11 ASN Chi-restraints excluded: chain G residue 32 ASP Chi-restraints excluded: chain G residue 84 ASP Chi-restraints excluded: chain G residue 98 GLU Chi-restraints excluded: chain H residue 4 SER Chi-restraints excluded: chain H residue 10 THR Chi-restraints excluded: chain H residue 50 VAL Chi-restraints excluded: chain H residue 68 ASP Chi-restraints excluded: chain H residue 69 ASP Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 83 ASP Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain I residue 14 VAL Chi-restraints excluded: chain I residue 25 LEU Chi-restraints excluded: chain I residue 35 ILE Chi-restraints excluded: chain I residue 49 TYR Chi-restraints excluded: chain I residue 74 ASP Chi-restraints excluded: chain I residue 76 ILE Chi-restraints excluded: chain I residue 126 ASP Chi-restraints excluded: chain J residue 9 ASP Chi-restraints excluded: chain J residue 38 LEU Chi-restraints excluded: chain J residue 57 SER Chi-restraints excluded: chain J residue 78 PHE Chi-restraints excluded: chain J residue 104 THR Chi-restraints excluded: chain J residue 144 LYS Chi-restraints excluded: chain J residue 212 TYR Chi-restraints excluded: chain J residue 225 ILE Chi-restraints excluded: chain J residue 229 THR Chi-restraints excluded: chain J residue 317 VAL Chi-restraints excluded: chain J residue 333 ASN Chi-restraints excluded: chain J residue 347 GLU Chi-restraints excluded: chain J residue 356 SER Chi-restraints excluded: chain J residue 373 ILE Chi-restraints excluded: chain J residue 399 MET Chi-restraints excluded: chain J residue 408 SER Chi-restraints excluded: chain K residue 16 TRP Chi-restraints excluded: chain K residue 17 LEU Chi-restraints excluded: chain K residue 33 GLN Chi-restraints excluded: chain K residue 47 GLU Chi-restraints excluded: chain K residue 123 LEU Chi-restraints excluded: chain K residue 278 LYS Chi-restraints excluded: chain K residue 308 VAL Chi-restraints excluded: chain K residue 356 PHE Chi-restraints excluded: chain K residue 430 THR Chi-restraints excluded: chain K residue 482 LEU Chi-restraints excluded: chain L residue 11 ASN Chi-restraints excluded: chain L residue 32 ASP Chi-restraints excluded: chain L residue 55 ILE Chi-restraints excluded: chain L residue 91 LEU Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 23 VAL Chi-restraints excluded: chain M residue 34 ASP Chi-restraints excluded: chain M residue 62 SER Chi-restraints excluded: chain M residue 69 ASP Chi-restraints excluded: chain M residue 85 THR Chi-restraints excluded: chain M residue 98 VAL Chi-restraints excluded: chain N residue 26 SER Chi-restraints excluded: chain N residue 35 ILE Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 74 ASP Chi-restraints excluded: chain N residue 78 LEU Chi-restraints excluded: chain N residue 84 SER Chi-restraints excluded: chain N residue 113 VAL Chi-restraints excluded: chain N residue 138 THR Chi-restraints excluded: chain N residue 146 TYR Chi-restraints excluded: chain O residue 5 ASN Chi-restraints excluded: chain O residue 57 SER Chi-restraints excluded: chain O residue 78 PHE Chi-restraints excluded: chain O residue 101 VAL Chi-restraints excluded: chain O residue 104 THR Chi-restraints excluded: chain O residue 173 ILE Chi-restraints excluded: chain O residue 198 LEU Chi-restraints excluded: chain O residue 212 TYR Chi-restraints excluded: chain O residue 225 ILE Chi-restraints excluded: chain O residue 229 THR Chi-restraints excluded: chain O residue 255 ASP Chi-restraints excluded: chain O residue 317 VAL Chi-restraints excluded: chain O residue 349 LEU Chi-restraints excluded: chain O residue 399 MET Chi-restraints excluded: chain O residue 415 THR Chi-restraints excluded: chain P residue 18 HIS Chi-restraints excluded: chain P residue 50 VAL Chi-restraints excluded: chain P residue 123 LEU Chi-restraints excluded: chain P residue 143 ILE Chi-restraints excluded: chain P residue 150 LEU Chi-restraints excluded: chain P residue 170 LEU Chi-restraints excluded: chain P residue 220 ASP Chi-restraints excluded: chain P residue 311 ASP Chi-restraints excluded: chain P residue 356 PHE Chi-restraints excluded: chain P residue 386 LEU Chi-restraints excluded: chain Q residue 32 ASP Chi-restraints excluded: chain Q residue 43 VAL Chi-restraints excluded: chain Q residue 55 ILE Chi-restraints excluded: chain Q residue 78 ASP Chi-restraints excluded: chain R residue 4 SER Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 62 SER Chi-restraints excluded: chain R residue 68 ASP Chi-restraints excluded: chain R residue 69 ASP Chi-restraints excluded: chain R residue 85 THR Chi-restraints excluded: chain R residue 87 ILE Chi-restraints excluded: chain R residue 89 GLN Chi-restraints excluded: chain R residue 97 GLU Chi-restraints excluded: chain R residue 101 VAL Chi-restraints excluded: chain S residue 25 LEU Chi-restraints excluded: chain S residue 53 LEU Chi-restraints excluded: chain S residue 74 ASP Chi-restraints excluded: chain S residue 75 ASP Chi-restraints excluded: chain S residue 98 ASP Chi-restraints excluded: chain S residue 101 THR Chi-restraints excluded: chain S residue 105 THR Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 119 ILE Chi-restraints excluded: chain S residue 126 ASP Chi-restraints excluded: chain S residue 146 TYR Chi-restraints excluded: chain T residue 9 ASP Chi-restraints excluded: chain T residue 10 THR Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 172 VAL Chi-restraints excluded: chain T residue 212 TYR Chi-restraints excluded: chain T residue 216 VAL Chi-restraints excluded: chain T residue 229 THR Chi-restraints excluded: chain T residue 255 ASP Chi-restraints excluded: chain T residue 317 VAL Chi-restraints excluded: chain T residue 318 THR Chi-restraints excluded: chain T residue 381 VAL Chi-restraints excluded: chain T residue 415 THR Chi-restraints excluded: chain U residue 143 ILE Chi-restraints excluded: chain U residue 177 ASN Chi-restraints excluded: chain U residue 308 VAL Chi-restraints excluded: chain U residue 386 LEU Chi-restraints excluded: chain U residue 469 VAL Chi-restraints excluded: chain U residue 479 LEU Chi-restraints excluded: chain U residue 482 LEU Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain V residue 98 GLU Chi-restraints excluded: chain W residue 62 SER Chi-restraints excluded: chain W residue 68 ASP Chi-restraints excluded: chain W residue 69 ASP Chi-restraints excluded: chain W residue 85 THR Chi-restraints excluded: chain W residue 87 ILE Chi-restraints excluded: chain W residue 101 VAL Chi-restraints excluded: chain W residue 105 VAL Chi-restraints excluded: chain X residue 49 TYR Chi-restraints excluded: chain X residue 53 LEU Chi-restraints excluded: chain X residue 95 ILE Chi-restraints excluded: chain X residue 113 VAL Chi-restraints excluded: chain X residue 120 LEU Chi-restraints excluded: chain X residue 138 THR Chi-restraints excluded: chain X residue 146 TYR Chi-restraints excluded: chain Y residue 9 ASP Chi-restraints excluded: chain Y residue 53 ILE Chi-restraints excluded: chain Y residue 198 LEU Chi-restraints excluded: chain Y residue 212 TYR Chi-restraints excluded: chain Y residue 216 VAL Chi-restraints excluded: chain Y residue 229 THR Chi-restraints excluded: chain Y residue 333 ASN Chi-restraints excluded: chain Y residue 356 SER Chi-restraints excluded: chain Y residue 373 ILE Chi-restraints excluded: chain Y residue 394 THR Chi-restraints excluded: chain Y residue 399 MET Chi-restraints excluded: chain Y residue 407 ILE Chi-restraints excluded: chain Z residue 126 ILE Chi-restraints excluded: chain Z residue 156 ASP Chi-restraints excluded: chain Z residue 183 LEU Chi-restraints excluded: chain Z residue 205 VAL Chi-restraints excluded: chain Z residue 228 VAL Chi-restraints excluded: chain Z residue 265 LEU Chi-restraints excluded: chain Z residue 311 ASP Chi-restraints excluded: chain Z residue 334 VAL Chi-restraints excluded: chain Z residue 386 LEU Chi-restraints excluded: chain Z residue 479 LEU Chi-restraints excluded: chain a residue 15 SER Chi-restraints excluded: chain a residue 32 ASP Chi-restraints excluded: chain a residue 55 ILE Chi-restraints excluded: chain b residue 4 SER Chi-restraints excluded: chain b residue 10 THR Chi-restraints excluded: chain b residue 22 MET Chi-restraints excluded: chain b residue 41 MET Chi-restraints excluded: chain b residue 50 VAL Chi-restraints excluded: chain b residue 68 ASP Chi-restraints excluded: chain b residue 69 ASP Chi-restraints excluded: chain b residue 78 ILE Chi-restraints excluded: chain b residue 83 ASP Chi-restraints excluded: chain b residue 85 THR Chi-restraints excluded: chain b residue 87 ILE Chi-restraints excluded: chain b residue 106 ILE Chi-restraints excluded: chain c residue 18 SER Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 53 LEU Chi-restraints excluded: chain c residue 62 LEU Chi-restraints excluded: chain c residue 75 ASP Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 92 LEU Chi-restraints excluded: chain c residue 105 THR Chi-restraints excluded: chain c residue 108 ASP Chi-restraints excluded: chain c residue 112 THR Chi-restraints excluded: chain c residue 120 LEU Chi-restraints excluded: chain d residue 5 ASN Chi-restraints excluded: chain d residue 27 GLU Chi-restraints excluded: chain d residue 57 SER Chi-restraints excluded: chain d residue 78 PHE Chi-restraints excluded: chain d residue 104 THR Chi-restraints excluded: chain d residue 119 THR Chi-restraints excluded: chain d residue 126 THR Chi-restraints excluded: chain d residue 225 ILE Chi-restraints excluded: chain d residue 300 LYS Chi-restraints excluded: chain d residue 304 LYS Chi-restraints excluded: chain d residue 317 VAL Chi-restraints excluded: chain d residue 319 VAL Chi-restraints excluded: chain d residue 381 VAL Chi-restraints excluded: chain d residue 412 VAL Chi-restraints excluded: chain e residue 18 HIS Chi-restraints excluded: chain e residue 123 LEU Chi-restraints excluded: chain e residue 143 ILE Chi-restraints excluded: chain e residue 171 MET Chi-restraints excluded: chain e residue 185 VAL Chi-restraints excluded: chain e residue 230 VAL Chi-restraints excluded: chain e residue 338 LYS Chi-restraints excluded: chain e residue 498 ASP Chi-restraints excluded: chain f residue 29 GLN Chi-restraints excluded: chain f residue 32 ASP Chi-restraints excluded: chain f residue 43 VAL Chi-restraints excluded: chain f residue 55 ILE Chi-restraints excluded: chain g residue 10 THR Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 62 SER Chi-restraints excluded: chain g residue 69 ASP Chi-restraints excluded: chain g residue 85 THR Chi-restraints excluded: chain g residue 87 ILE Chi-restraints excluded: chain g residue 106 ILE Chi-restraints excluded: chain g residue 107 THR Chi-restraints excluded: chain g residue 108 ILE Chi-restraints excluded: chain h residue 53 LEU Chi-restraints excluded: chain h residue 74 ASP Chi-restraints excluded: chain h residue 98 ASP Chi-restraints excluded: chain i residue 5 ASN Chi-restraints excluded: chain i residue 9 ASP Chi-restraints excluded: chain i residue 56 SER Chi-restraints excluded: chain i residue 57 SER Chi-restraints excluded: chain i residue 78 PHE Chi-restraints excluded: chain i residue 173 ILE Chi-restraints excluded: chain i residue 216 VAL Chi-restraints excluded: chain i residue 229 THR Chi-restraints excluded: chain i residue 255 ASP Chi-restraints excluded: chain i residue 317 VAL Chi-restraints excluded: chain i residue 399 MET Chi-restraints excluded: chain j residue 33 GLN Chi-restraints excluded: chain j residue 117 ASN Chi-restraints excluded: chain j residue 123 LEU Chi-restraints excluded: chain j residue 126 ILE Chi-restraints excluded: chain j residue 137 LEU Chi-restraints excluded: chain j residue 386 LEU Chi-restraints excluded: chain j residue 455 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1056 random chunks: chunk 925 optimal weight: 20.0000 chunk 975 optimal weight: 8.9990 chunk 889 optimal weight: 30.0000 chunk 948 optimal weight: 1.9990 chunk 974 optimal weight: 7.9990 chunk 570 optimal weight: 2.9990 chunk 413 optimal weight: 30.0000 chunk 744 optimal weight: 7.9990 chunk 291 optimal weight: 0.9990 chunk 857 optimal weight: 4.9990 chunk 897 optimal weight: 5.9990 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 210 GLN D 210 GLN ** D 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 455 GLN ** E 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 210 GLN E 426 ASN E 455 GLN F 210 GLN F 251 ASN F 361 GLN G 87 ASN ** H 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 12 GLN ** L 47 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 33 GLN ** M 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 333 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 177 ASN ** U 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 444 GLN ** V 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 12 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 129 GLN ** a 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 33 GLN ** c 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN g 33 GLN ** g 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 177 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 481 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8026 moved from start: 0.2524 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 82122 Z= 0.252 Angle : 0.673 13.163 112074 Z= 0.342 Chirality : 0.046 0.297 12870 Planarity : 0.005 0.081 14658 Dihedral : 4.994 41.793 11448 Min Nonbonded Distance : 2.068 Molprobity Statistics. All-atom Clashscore : 14.91 Ramachandran Plot: Outliers : 0.27 % Allowed : 8.26 % Favored : 91.46 % Rotamer: Outliers : 5.10 % Allowed : 25.98 % Favored : 68.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 1.20 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.10 (0.08), residues: 10626 helix: 1.53 (0.10), residues: 2466 sheet: -0.64 (0.11), residues: 2202 loop : -1.83 (0.08), residues: 5958 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.092 0.002 TRP U 16 HIS 0.008 0.001 HIS P 18 PHE 0.039 0.001 PHE f 73 TYR 0.032 0.001 TYR Z 421 ARG 0.016 0.001 ARG C 450 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3150 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 436 poor density : 2714 time to evaluate : 6.558 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: A 1 MET cc_start: 0.7378 (mmt) cc_final: 0.7112 (mmt) REVERT: A 46 ASN cc_start: 0.8491 (t0) cc_final: 0.8221 (t0) REVERT: A 165 GLN cc_start: 0.9106 (tp40) cc_final: 0.8895 (tp40) REVERT: A 317 ASN cc_start: 0.8370 (t0) cc_final: 0.7976 (t0) REVERT: A 503 MET cc_start: 0.7947 (tpp) cc_final: 0.7742 (tpp) REVERT: B 46 ASN cc_start: 0.8507 (t0) cc_final: 0.8204 (t0) REVERT: B 199 TRP cc_start: 0.7966 (p90) cc_final: 0.7481 (p90) REVERT: B 430 THR cc_start: 0.9065 (m) cc_final: 0.8564 (p) REVERT: C 51 LEU cc_start: 0.9572 (tp) cc_final: 0.9269 (tp) REVERT: C 176 THR cc_start: 0.8082 (OUTLIER) cc_final: 0.7828 (t) REVERT: C 213 ASP cc_start: 0.8433 (p0) cc_final: 0.7873 (p0) REVERT: C 245 LYS cc_start: 0.9201 (ttmt) cc_final: 0.8919 (ttmt) REVERT: C 256 ASN cc_start: 0.9053 (t0) cc_final: 0.8680 (t0) REVERT: C 299 CYS cc_start: 0.8593 (m) cc_final: 0.8275 (m) REVERT: C 302 GLU cc_start: 0.8536 (OUTLIER) cc_final: 0.8177 (mp0) REVERT: D 155 GLN cc_start: 0.8039 (mm-40) cc_final: 0.7409 (tp40) REVERT: D 256 ASN cc_start: 0.9130 (t0) cc_final: 0.8890 (t0) REVERT: D 317 ASN cc_start: 0.8402 (t0) cc_final: 0.8159 (t0) REVERT: D 319 MET cc_start: 0.8359 (OUTLIER) cc_final: 0.8005 (ttp) REVERT: E 30 MET cc_start: 0.7824 (mmm) cc_final: 0.7513 (mmm) REVERT: E 46 ASN cc_start: 0.7926 (t0) cc_final: 0.7686 (t0) REVERT: E 245 LYS cc_start: 0.9264 (OUTLIER) cc_final: 0.8856 (tttt) REVERT: E 256 ASN cc_start: 0.9134 (t0) cc_final: 0.8826 (t0) REVERT: E 390 GLN cc_start: 0.9043 (tm-30) cc_final: 0.8840 (tm-30) REVERT: E 417 GLN cc_start: 0.9130 (tp40) cc_final: 0.8493 (tp40) REVERT: E 498 GLU cc_start: 0.8008 (tp30) cc_final: 0.7540 (tp30) REVERT: F 1 MET cc_start: 0.7568 (mmm) cc_final: 0.7365 (mmp) REVERT: F 118 MET cc_start: 0.8076 (mpp) cc_final: 0.7710 (mpp) REVERT: F 245 LYS cc_start: 0.9312 (tttm) cc_final: 0.9030 (ttmt) REVERT: F 351 GLN cc_start: 0.8226 (pm20) cc_final: 0.7832 (pm20) REVERT: F 362 ARG cc_start: 0.7807 (OUTLIER) cc_final: 0.7519 (mmt180) REVERT: G 26 ARG cc_start: 0.9103 (ttp80) cc_final: 0.8096 (ttt90) REVERT: G 30 ASN cc_start: 0.9205 (t0) cc_final: 0.8946 (t0) REVERT: G 73 PHE cc_start: 0.9121 (m-80) cc_final: 0.8791 (m-10) REVERT: H 27 ASP cc_start: 0.8693 (p0) cc_final: 0.8311 (p0) REVERT: H 46 ASN cc_start: 0.8954 (t0) cc_final: 0.8423 (t0) REVERT: H 72 LYS cc_start: 0.9179 (tptp) cc_final: 0.8861 (tptp) REVERT: J 19 ASP cc_start: 0.8826 (m-30) cc_final: 0.8544 (m-30) REVERT: J 21 LEU cc_start: 0.9110 (tp) cc_final: 0.8652 (tp) REVERT: J 25 GLU cc_start: 0.8526 (pt0) cc_final: 0.8244 (pt0) REVERT: J 125 PHE cc_start: 0.6848 (m-80) cc_final: 0.6536 (m-80) REVERT: J 191 LYS cc_start: 0.8209 (mmmt) cc_final: 0.7620 (mmtt) REVERT: J 240 PHE cc_start: 0.8472 (m-80) cc_final: 0.7689 (m-10) REVERT: J 261 ASP cc_start: 0.8344 (p0) cc_final: 0.7904 (p0) REVERT: J 309 ILE cc_start: 0.7843 (mp) cc_final: 0.7632 (mt) REVERT: J 399 MET cc_start: 0.7358 (OUTLIER) cc_final: 0.6696 (tmt) REVERT: K 276 PHE cc_start: 0.6487 (m-10) cc_final: 0.6146 (m-10) REVERT: K 278 LYS cc_start: 0.6219 (OUTLIER) cc_final: 0.5936 (mmtt) REVERT: K 356 PHE cc_start: 0.8824 (OUTLIER) cc_final: 0.8233 (m-80) REVERT: K 465 LEU cc_start: 0.7509 (mt) cc_final: 0.7206 (mt) REVERT: L 31 MET cc_start: 0.9042 (mmm) cc_final: 0.8808 (mmm) REVERT: L 34 MET cc_start: 0.8673 (mmm) cc_final: 0.8411 (tpp) REVERT: L 82 PHE cc_start: 0.9271 (m-80) cc_final: 0.8914 (m-80) REVERT: M 26 ARG cc_start: 0.8405 (mmm-85) cc_final: 0.8120 (tpp80) REVERT: M 89 GLN cc_start: 0.8757 (mm-40) cc_final: 0.8296 (mm-40) REVERT: N 41 GLU cc_start: 0.7751 (tm-30) cc_final: 0.7231 (tm-30) REVERT: N 58 LYS cc_start: 0.9207 (ptmm) cc_final: 0.8888 (ptmm) REVERT: N 111 ARG cc_start: 0.7258 (mtt90) cc_final: 0.7047 (mmt90) REVERT: N 133 ARG cc_start: 0.5466 (ttm-80) cc_final: 0.4871 (mpt180) REVERT: O 70 ASN cc_start: 0.8494 (t0) cc_final: 0.8137 (t0) REVERT: O 125 PHE cc_start: 0.6255 (m-80) cc_final: 0.5970 (m-80) REVERT: O 144 LYS cc_start: 0.9177 (mmmt) cc_final: 0.8926 (mmmt) REVERT: O 150 ASN cc_start: 0.8751 (t0) cc_final: 0.8395 (t0) REVERT: O 247 TRP cc_start: 0.6125 (m-90) cc_final: 0.5467 (m-90) REVERT: O 349 LEU cc_start: 0.8794 (OUTLIER) cc_final: 0.8542 (mm) REVERT: O 399 MET cc_start: 0.6717 (OUTLIER) cc_final: 0.5929 (tmm) REVERT: O 415 THR cc_start: 0.8008 (OUTLIER) cc_final: 0.7800 (p) REVERT: P 170 LEU cc_start: 0.2064 (OUTLIER) cc_final: 0.0549 (tp) REVERT: P 187 ARG cc_start: 0.6721 (tmm-80) cc_final: 0.6208 (tmm160) REVERT: P 220 ASP cc_start: 0.5809 (OUTLIER) cc_final: 0.5262 (p0) REVERT: P 275 PHE cc_start: 0.9261 (t80) cc_final: 0.8950 (t80) REVERT: P 276 PHE cc_start: 0.6583 (m-80) cc_final: 0.6082 (m-10) REVERT: P 356 PHE cc_start: 0.8827 (OUTLIER) cc_final: 0.8537 (m-80) REVERT: Q 59 GLN cc_start: 0.8642 (mm110) cc_final: 0.8355 (mm110) REVERT: R 26 ARG cc_start: 0.8370 (mmm-85) cc_final: 0.8150 (mmp80) REVERT: R 27 ASP cc_start: 0.8751 (p0) cc_final: 0.8325 (p0) REVERT: R 33 GLN cc_start: 0.8590 (mt0) cc_final: 0.8308 (tt0) REVERT: R 83 ASP cc_start: 0.7595 (t0) cc_final: 0.7272 (t0) REVERT: S 146 TYR cc_start: 0.7643 (OUTLIER) cc_final: 0.6480 (m-80) REVERT: T 21 LEU cc_start: 0.9145 (tp) cc_final: 0.8519 (tp) REVERT: T 25 GLU cc_start: 0.8654 (mt-10) cc_final: 0.8431 (mt-10) REVERT: T 125 PHE cc_start: 0.6486 (m-80) cc_final: 0.6143 (m-80) REVERT: T 128 MET cc_start: 0.7894 (tpp) cc_final: 0.7594 (tpp) REVERT: T 207 MET cc_start: 0.7393 (tpp) cc_final: 0.7136 (tpp) REVERT: T 240 PHE cc_start: 0.8360 (m-10) cc_final: 0.7978 (m-10) REVERT: T 300 LYS cc_start: 0.6953 (OUTLIER) cc_final: 0.6436 (tptp) REVERT: T 342 LYS cc_start: 0.8927 (ptpp) cc_final: 0.8612 (mtmm) REVERT: T 344 GLU cc_start: 0.8856 (pt0) cc_final: 0.8611 (pm20) REVERT: T 415 THR cc_start: 0.8474 (OUTLIER) cc_final: 0.8243 (p) REVERT: U 9 ASP cc_start: 0.8987 (t0) cc_final: 0.8713 (t0) REVERT: U 73 LYS cc_start: 0.6582 (mmtt) cc_final: 0.6377 (tttp) REVERT: U 125 GLU cc_start: 0.8987 (mp0) cc_final: 0.8553 (mp0) REVERT: U 193 MET cc_start: 0.7790 (mmm) cc_final: 0.7299 (tpt) REVERT: U 313 MET cc_start: 0.7937 (tpt) cc_final: 0.7648 (tpp) REVERT: U 500 LYS cc_start: 0.9131 (mppt) cc_final: 0.8821 (mmmt) REVERT: V 28 TYR cc_start: 0.9077 (p90) cc_final: 0.8540 (p90) REVERT: V 30 ASN cc_start: 0.9210 (t0) cc_final: 0.8846 (t0) REVERT: W 27 ASP cc_start: 0.8614 (p0) cc_final: 0.8336 (p0) REVERT: W 41 MET cc_start: 0.8236 (tmm) cc_final: 0.7463 (tmm) REVERT: W 42 ARG cc_start: 0.8664 (ttp80) cc_final: 0.7701 (ttt180) REVERT: W 83 ASP cc_start: 0.7402 (t0) cc_final: 0.7102 (t0) REVERT: W 89 GLN cc_start: 0.8826 (mm110) cc_final: 0.8438 (mm110) REVERT: X 32 GLU cc_start: 0.8086 (mp0) cc_final: 0.7788 (mp0) REVERT: X 133 ARG cc_start: 0.3953 (OUTLIER) cc_final: 0.3577 (mtp85) REVERT: Y 21 LEU cc_start: 0.9197 (tp) cc_final: 0.8576 (tp) REVERT: Y 25 GLU cc_start: 0.8637 (mt-10) cc_final: 0.8313 (mt-10) REVERT: Y 116 ARG cc_start: 0.8175 (mpt180) cc_final: 0.7189 (mpt180) REVERT: Y 125 PHE cc_start: 0.6136 (m-80) cc_final: 0.5840 (m-80) REVERT: Y 177 ARG cc_start: 0.7818 (tpt170) cc_final: 0.7587 (mmt90) REVERT: Y 223 ASN cc_start: 0.8325 (t0) cc_final: 0.7822 (t0) REVERT: Y 240 PHE cc_start: 0.7839 (m-10) cc_final: 0.7270 (m-10) REVERT: Y 366 ARG cc_start: 0.8470 (mtm-85) cc_final: 0.7634 (mmt180) REVERT: Y 372 TYR cc_start: 0.8475 (t80) cc_final: 0.8014 (t80) REVERT: Y 399 MET cc_start: 0.6852 (OUTLIER) cc_final: 0.6210 (tmm) REVERT: Z 33 GLN cc_start: 0.8247 (mp10) cc_final: 0.7760 (mp10) REVERT: Z 162 GLU cc_start: 0.8421 (tp30) cc_final: 0.8078 (tp30) REVERT: Z 185 VAL cc_start: 0.8561 (p) cc_final: 0.8103 (p) REVERT: Z 187 ARG cc_start: 0.7098 (tmm-80) cc_final: 0.6802 (tmm-80) REVERT: Z 196 LEU cc_start: 0.8130 (mp) cc_final: 0.7635 (tt) REVERT: Z 301 PHE cc_start: 0.8496 (m-80) cc_final: 0.8097 (m-80) REVERT: Z 313 MET cc_start: 0.7600 (mmp) cc_final: 0.6663 (mmp) REVERT: a 26 ARG cc_start: 0.8956 (ttp-170) cc_final: 0.8686 (ttp80) REVERT: a 34 MET cc_start: 0.8557 (mmm) cc_final: 0.7470 (mmm) REVERT: a 82 PHE cc_start: 0.9126 (m-80) cc_final: 0.8720 (m-80) REVERT: a 87 ASN cc_start: 0.8559 (m110) cc_final: 0.8157 (m-40) REVERT: b 27 ASP cc_start: 0.8676 (p0) cc_final: 0.8303 (p0) REVERT: b 46 ASN cc_start: 0.8800 (t0) cc_final: 0.8225 (t0) REVERT: b 72 LYS cc_start: 0.9165 (tptp) cc_final: 0.8856 (tptp) REVERT: b 89 GLN cc_start: 0.8982 (mm110) cc_final: 0.8761 (mm110) REVERT: c 32 GLU cc_start: 0.8463 (mm-30) cc_final: 0.8145 (mm-30) REVERT: c 108 ASP cc_start: 0.8852 (OUTLIER) cc_final: 0.8517 (t70) REVERT: c 133 ARG cc_start: 0.5255 (ttm-80) cc_final: 0.4889 (ttm110) REVERT: d 19 ASP cc_start: 0.8774 (m-30) cc_final: 0.8498 (m-30) REVERT: d 125 PHE cc_start: 0.6385 (m-80) cc_final: 0.6011 (m-80) REVERT: d 128 MET cc_start: 0.8220 (mmm) cc_final: 0.7745 (mtm) REVERT: d 130 ASP cc_start: 0.8752 (p0) cc_final: 0.8526 (p0) REVERT: d 133 ILE cc_start: 0.8740 (tp) cc_final: 0.8528 (tp) REVERT: d 223 ASN cc_start: 0.8361 (t0) cc_final: 0.7420 (t0) REVERT: d 229 THR cc_start: 0.6053 (m) cc_final: 0.5740 (t) REVERT: d 247 TRP cc_start: 0.6406 (m-90) cc_final: 0.5676 (m-90) REVERT: e 43 TRP cc_start: 0.8971 (m100) cc_final: 0.8702 (m100) REVERT: e 125 GLU cc_start: 0.8854 (pm20) cc_final: 0.8435 (pm20) REVERT: e 275 PHE cc_start: 0.8365 (t80) cc_final: 0.8054 (t80) REVERT: e 301 PHE cc_start: 0.7774 (m-80) cc_final: 0.6550 (m-80) REVERT: e 312 GLN cc_start: 0.8150 (tm-30) cc_final: 0.7086 (tm-30) REVERT: e 323 MET cc_start: 0.7824 (ttt) cc_final: 0.6526 (ttt) REVERT: e 356 PHE cc_start: 0.8640 (m-80) cc_final: 0.8121 (m-80) REVERT: e 358 TRP cc_start: 0.7054 (m100) cc_final: 0.6812 (m100) REVERT: f 28 TYR cc_start: 0.9102 (p90) cc_final: 0.8537 (p90) REVERT: f 34 MET cc_start: 0.8559 (mmm) cc_final: 0.7812 (mmm) REVERT: f 73 PHE cc_start: 0.9071 (m-80) cc_final: 0.8747 (m-80) REVERT: g 27 ASP cc_start: 0.8760 (p0) cc_final: 0.8481 (p0) REVERT: g 41 MET cc_start: 0.8258 (tmm) cc_final: 0.7379 (tmm) REVERT: g 89 GLN cc_start: 0.8804 (mm-40) cc_final: 0.8384 (mm-40) REVERT: i 19 ASP cc_start: 0.8825 (m-30) cc_final: 0.8524 (m-30) REVERT: i 125 PHE cc_start: 0.6227 (m-80) cc_final: 0.5979 (m-80) REVERT: i 144 LYS cc_start: 0.8601 (mmmt) cc_final: 0.8344 (mmmt) REVERT: i 300 LYS cc_start: 0.6240 (tptt) cc_final: 0.5834 (tptt) REVERT: i 342 LYS cc_start: 0.9088 (pttm) cc_final: 0.8843 (pttm) REVERT: i 372 TYR cc_start: 0.8196 (t80) cc_final: 0.7738 (t80) REVERT: i 373 ILE cc_start: 0.8881 (mt) cc_final: 0.8667 (mt) REVERT: i 399 MET cc_start: 0.7051 (OUTLIER) cc_final: 0.6425 (tmt) REVERT: j 7 ASN cc_start: 0.8459 (p0) cc_final: 0.8246 (p0) REVERT: j 9 ASP cc_start: 0.9002 (t0) cc_final: 0.8676 (t0) REVERT: j 33 GLN cc_start: 0.8602 (OUTLIER) cc_final: 0.8359 (pm20) REVERT: j 47 GLU cc_start: 0.9013 (tm-30) cc_final: 0.8689 (tm-30) REVERT: j 180 VAL cc_start: 0.8135 (p) cc_final: 0.7911 (p) REVERT: j 187 ARG cc_start: 0.7275 (ttp80) cc_final: 0.6954 (ttp80) REVERT: j 193 MET cc_start: 0.6676 (mmp) cc_final: 0.5950 (mmp) REVERT: j 276 PHE cc_start: 0.6167 (m-80) cc_final: 0.5810 (m-80) REVERT: j 301 PHE cc_start: 0.8011 (m-80) cc_final: 0.7558 (m-80) REVERT: j 330 TRP cc_start: 0.7369 (m100) cc_final: 0.6791 (m100) REVERT: j 386 LEU cc_start: 0.7379 (OUTLIER) cc_final: 0.7155 (pp) REVERT: j 426 TRP cc_start: 0.6732 (t-100) cc_final: 0.6077 (t-100) outliers start: 436 outliers final: 388 residues processed: 2896 average time/residue: 0.7203 time to fit residues: 3621.7013 Evaluate side-chains 3097 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 411 poor density : 2686 time to evaluate : 6.466 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 2 ILE Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 35 VAL Chi-restraints excluded: chain A residue 43 GLU Chi-restraints excluded: chain A residue 58 SER Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain A residue 118 MET Chi-restraints excluded: chain A residue 127 THR Chi-restraints excluded: chain A residue 261 THR Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 316 GLN Chi-restraints excluded: chain A residue 361 GLN Chi-restraints excluded: chain A residue 386 SER Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 459 LEU Chi-restraints excluded: chain A residue 483 ASN Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain B residue 14 VAL Chi-restraints excluded: chain B residue 43 GLU Chi-restraints excluded: chain B residue 58 SER Chi-restraints excluded: chain B residue 96 VAL Chi-restraints excluded: chain B residue 182 LEU Chi-restraints excluded: chain B residue 184 VAL Chi-restraints excluded: chain B residue 242 ASP Chi-restraints excluded: chain B residue 261 THR Chi-restraints excluded: chain B residue 269 LEU Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain B residue 310 ASP Chi-restraints excluded: chain B residue 311 GLU Chi-restraints excluded: chain B residue 332 ASP Chi-restraints excluded: chain B residue 386 SER Chi-restraints excluded: chain B residue 393 LEU Chi-restraints excluded: chain B residue 394 ASP Chi-restraints excluded: chain B residue 459 LEU Chi-restraints excluded: chain B residue 483 ASN Chi-restraints excluded: chain B residue 497 VAL Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 43 GLU Chi-restraints excluded: chain C residue 58 SER Chi-restraints excluded: chain C residue 96 VAL Chi-restraints excluded: chain C residue 118 MET Chi-restraints excluded: chain C residue 176 THR Chi-restraints excluded: chain C residue 182 LEU Chi-restraints excluded: chain C residue 264 THR Chi-restraints excluded: chain C residue 269 LEU Chi-restraints excluded: chain C residue 302 GLU Chi-restraints excluded: chain C residue 310 ASP Chi-restraints excluded: chain C residue 311 GLU Chi-restraints excluded: chain C residue 357 LEU Chi-restraints excluded: chain C residue 381 GLU Chi-restraints excluded: chain C residue 386 SER Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 415 VAL Chi-restraints excluded: chain C residue 438 VAL Chi-restraints excluded: chain C residue 459 LEU Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 504 ILE Chi-restraints excluded: chain D residue 14 VAL Chi-restraints excluded: chain D residue 29 VAL Chi-restraints excluded: chain D residue 35 VAL Chi-restraints excluded: chain D residue 43 GLU Chi-restraints excluded: chain D residue 58 SER Chi-restraints excluded: chain D residue 60 GLU Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 118 MET Chi-restraints excluded: chain D residue 163 TRP Chi-restraints excluded: chain D residue 171 THR Chi-restraints excluded: chain D residue 182 LEU Chi-restraints excluded: chain D residue 210 GLN Chi-restraints excluded: chain D residue 244 ILE Chi-restraints excluded: chain D residue 261 THR Chi-restraints excluded: chain D residue 282 THR Chi-restraints excluded: chain D residue 319 MET Chi-restraints excluded: chain D residue 330 VAL Chi-restraints excluded: chain D residue 381 GLU Chi-restraints excluded: chain D residue 393 LEU Chi-restraints excluded: chain D residue 447 THR Chi-restraints excluded: chain D residue 455 GLN Chi-restraints excluded: chain D residue 479 GLU Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 502 VAL Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 43 GLU Chi-restraints excluded: chain E residue 58 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 106 ASP Chi-restraints excluded: chain E residue 167 THR Chi-restraints excluded: chain E residue 182 LEU Chi-restraints excluded: chain E residue 199 TRP Chi-restraints excluded: chain E residue 206 ASN Chi-restraints excluded: chain E residue 245 LYS Chi-restraints excluded: chain E residue 272 LEU Chi-restraints excluded: chain E residue 282 THR Chi-restraints excluded: chain E residue 294 ASP Chi-restraints excluded: chain E residue 330 VAL Chi-restraints excluded: chain E residue 357 LEU Chi-restraints excluded: chain E residue 381 GLU Chi-restraints excluded: chain E residue 386 SER Chi-restraints excluded: chain E residue 393 LEU Chi-restraints excluded: chain E residue 447 THR Chi-restraints excluded: chain E residue 479 GLU Chi-restraints excluded: chain E residue 483 ASN Chi-restraints excluded: chain E residue 490 LYS Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain F residue 35 VAL Chi-restraints excluded: chain F residue 43 GLU Chi-restraints excluded: chain F residue 58 SER Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 163 TRP Chi-restraints excluded: chain F residue 182 LEU Chi-restraints excluded: chain F residue 210 GLN Chi-restraints excluded: chain F residue 244 ILE Chi-restraints excluded: chain F residue 261 THR Chi-restraints excluded: chain F residue 272 LEU Chi-restraints excluded: chain F residue 282 THR Chi-restraints excluded: chain F residue 311 GLU Chi-restraints excluded: chain F residue 321 TYR Chi-restraints excluded: chain F residue 332 ASP Chi-restraints excluded: chain F residue 361 GLN Chi-restraints excluded: chain F residue 362 ARG Chi-restraints excluded: chain F residue 393 LEU Chi-restraints excluded: chain F residue 413 LEU Chi-restraints excluded: chain F residue 447 THR Chi-restraints excluded: chain F residue 479 GLU Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain G residue 11 ASN Chi-restraints excluded: chain G residue 32 ASP Chi-restraints excluded: chain G residue 84 ASP Chi-restraints excluded: chain G residue 98 GLU Chi-restraints excluded: chain H residue 4 SER Chi-restraints excluded: chain H residue 10 THR Chi-restraints excluded: chain H residue 50 VAL Chi-restraints excluded: chain H residue 68 ASP Chi-restraints excluded: chain H residue 69 ASP Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 83 ASP Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 95 THR Chi-restraints excluded: chain H residue 97 GLU Chi-restraints excluded: chain I residue 14 VAL Chi-restraints excluded: chain I residue 25 LEU Chi-restraints excluded: chain I residue 35 ILE Chi-restraints excluded: chain I residue 49 TYR Chi-restraints excluded: chain I residue 74 ASP Chi-restraints excluded: chain I residue 76 ILE Chi-restraints excluded: chain I residue 126 ASP Chi-restraints excluded: chain J residue 9 ASP Chi-restraints excluded: chain J residue 38 LEU Chi-restraints excluded: chain J residue 57 SER Chi-restraints excluded: chain J residue 78 PHE Chi-restraints excluded: chain J residue 104 THR Chi-restraints excluded: chain J residue 144 LYS Chi-restraints excluded: chain J residue 212 TYR Chi-restraints excluded: chain J residue 225 ILE Chi-restraints excluded: chain J residue 229 THR Chi-restraints excluded: chain J residue 317 VAL Chi-restraints excluded: chain J residue 333 ASN Chi-restraints excluded: chain J residue 347 GLU Chi-restraints excluded: chain J residue 356 SER Chi-restraints excluded: chain J residue 373 ILE Chi-restraints excluded: chain J residue 399 MET Chi-restraints excluded: chain J residue 408 SER Chi-restraints excluded: chain K residue 16 TRP Chi-restraints excluded: chain K residue 17 LEU Chi-restraints excluded: chain K residue 33 GLN Chi-restraints excluded: chain K residue 47 GLU Chi-restraints excluded: chain K residue 123 LEU Chi-restraints excluded: chain K residue 143 ILE Chi-restraints excluded: chain K residue 146 ILE Chi-restraints excluded: chain K residue 278 LYS Chi-restraints excluded: chain K residue 308 VAL Chi-restraints excluded: chain K residue 356 PHE Chi-restraints excluded: chain K residue 430 THR Chi-restraints excluded: chain K residue 482 LEU Chi-restraints excluded: chain L residue 11 ASN Chi-restraints excluded: chain L residue 32 ASP Chi-restraints excluded: chain L residue 55 ILE Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 23 VAL Chi-restraints excluded: chain M residue 34 ASP Chi-restraints excluded: chain M residue 62 SER Chi-restraints excluded: chain M residue 69 ASP Chi-restraints excluded: chain M residue 85 THR Chi-restraints excluded: chain N residue 26 SER Chi-restraints excluded: chain N residue 35 ILE Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 74 ASP Chi-restraints excluded: chain N residue 78 LEU Chi-restraints excluded: chain N residue 84 SER Chi-restraints excluded: chain N residue 113 VAL Chi-restraints excluded: chain N residue 138 THR Chi-restraints excluded: chain N residue 146 TYR Chi-restraints excluded: chain O residue 5 ASN Chi-restraints excluded: chain O residue 57 SER Chi-restraints excluded: chain O residue 78 PHE Chi-restraints excluded: chain O residue 101 VAL Chi-restraints excluded: chain O residue 104 THR Chi-restraints excluded: chain O residue 172 VAL Chi-restraints excluded: chain O residue 173 ILE Chi-restraints excluded: chain O residue 198 LEU Chi-restraints excluded: chain O residue 212 TYR Chi-restraints excluded: chain O residue 225 ILE Chi-restraints excluded: chain O residue 229 THR Chi-restraints excluded: chain O residue 241 THR Chi-restraints excluded: chain O residue 255 ASP Chi-restraints excluded: chain O residue 306 THR Chi-restraints excluded: chain O residue 317 VAL Chi-restraints excluded: chain O residue 349 LEU Chi-restraints excluded: chain O residue 373 ILE Chi-restraints excluded: chain O residue 399 MET Chi-restraints excluded: chain O residue 415 THR Chi-restraints excluded: chain P residue 18 HIS Chi-restraints excluded: chain P residue 50 VAL Chi-restraints excluded: chain P residue 123 LEU Chi-restraints excluded: chain P residue 143 ILE Chi-restraints excluded: chain P residue 150 LEU Chi-restraints excluded: chain P residue 170 LEU Chi-restraints excluded: chain P residue 220 ASP Chi-restraints excluded: chain P residue 311 ASP Chi-restraints excluded: chain P residue 356 PHE Chi-restraints excluded: chain P residue 490 ILE Chi-restraints excluded: chain Q residue 32 ASP Chi-restraints excluded: chain Q residue 43 VAL Chi-restraints excluded: chain Q residue 55 ILE Chi-restraints excluded: chain Q residue 78 ASP Chi-restraints excluded: chain R residue 4 SER Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 62 SER Chi-restraints excluded: chain R residue 68 ASP Chi-restraints excluded: chain R residue 69 ASP Chi-restraints excluded: chain R residue 85 THR Chi-restraints excluded: chain R residue 87 ILE Chi-restraints excluded: chain R residue 89 GLN Chi-restraints excluded: chain R residue 97 GLU Chi-restraints excluded: chain R residue 101 VAL Chi-restraints excluded: chain S residue 25 LEU Chi-restraints excluded: chain S residue 53 LEU Chi-restraints excluded: chain S residue 74 ASP Chi-restraints excluded: chain S residue 75 ASP Chi-restraints excluded: chain S residue 98 ASP Chi-restraints excluded: chain S residue 101 THR Chi-restraints excluded: chain S residue 105 THR Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 119 ILE Chi-restraints excluded: chain S residue 126 ASP Chi-restraints excluded: chain S residue 146 TYR Chi-restraints excluded: chain T residue 9 ASP Chi-restraints excluded: chain T residue 10 THR Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 172 VAL Chi-restraints excluded: chain T residue 212 TYR Chi-restraints excluded: chain T residue 216 VAL Chi-restraints excluded: chain T residue 229 THR Chi-restraints excluded: chain T residue 255 ASP Chi-restraints excluded: chain T residue 300 LYS Chi-restraints excluded: chain T residue 317 VAL Chi-restraints excluded: chain T residue 318 THR Chi-restraints excluded: chain T residue 373 ILE Chi-restraints excluded: chain T residue 381 VAL Chi-restraints excluded: chain T residue 415 THR Chi-restraints excluded: chain U residue 143 ILE Chi-restraints excluded: chain U residue 308 VAL Chi-restraints excluded: chain U residue 310 SER Chi-restraints excluded: chain U residue 386 LEU Chi-restraints excluded: chain U residue 469 VAL Chi-restraints excluded: chain U residue 479 LEU Chi-restraints excluded: chain U residue 482 LEU Chi-restraints excluded: chain V residue 11 ASN Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain V residue 38 ILE Chi-restraints excluded: chain V residue 95 GLU Chi-restraints excluded: chain V residue 98 GLU Chi-restraints excluded: chain W residue 16 LEU Chi-restraints excluded: chain W residue 62 SER Chi-restraints excluded: chain W residue 68 ASP Chi-restraints excluded: chain W residue 69 ASP Chi-restraints excluded: chain W residue 79 LEU Chi-restraints excluded: chain W residue 85 THR Chi-restraints excluded: chain W residue 87 ILE Chi-restraints excluded: chain W residue 101 VAL Chi-restraints excluded: chain W residue 105 VAL Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 49 TYR Chi-restraints excluded: chain X residue 53 LEU Chi-restraints excluded: chain X residue 95 ILE Chi-restraints excluded: chain X residue 113 VAL Chi-restraints excluded: chain X residue 120 LEU Chi-restraints excluded: chain X residue 133 ARG Chi-restraints excluded: chain X residue 138 THR Chi-restraints excluded: chain X residue 146 TYR Chi-restraints excluded: chain Y residue 9 ASP Chi-restraints excluded: chain Y residue 53 ILE Chi-restraints excluded: chain Y residue 198 LEU Chi-restraints excluded: chain Y residue 212 TYR Chi-restraints excluded: chain Y residue 216 VAL Chi-restraints excluded: chain Y residue 229 THR Chi-restraints excluded: chain Y residue 333 ASN Chi-restraints excluded: chain Y residue 349 LEU Chi-restraints excluded: chain Y residue 356 SER Chi-restraints excluded: chain Y residue 373 ILE Chi-restraints excluded: chain Y residue 394 THR Chi-restraints excluded: chain Y residue 399 MET Chi-restraints excluded: chain Y residue 407 ILE Chi-restraints excluded: chain Z residue 126 ILE Chi-restraints excluded: chain Z residue 149 MET Chi-restraints excluded: chain Z residue 156 ASP Chi-restraints excluded: chain Z residue 183 LEU Chi-restraints excluded: chain Z residue 205 VAL Chi-restraints excluded: chain Z residue 228 VAL Chi-restraints excluded: chain Z residue 265 LEU Chi-restraints excluded: chain Z residue 311 ASP Chi-restraints excluded: chain Z residue 334 VAL Chi-restraints excluded: chain Z residue 386 LEU Chi-restraints excluded: chain Z residue 479 LEU Chi-restraints excluded: chain a residue 15 SER Chi-restraints excluded: chain a residue 32 ASP Chi-restraints excluded: chain a residue 55 ILE Chi-restraints excluded: chain b residue 4 SER Chi-restraints excluded: chain b residue 10 THR Chi-restraints excluded: chain b residue 22 MET Chi-restraints excluded: chain b residue 40 LEU Chi-restraints excluded: chain b residue 41 MET Chi-restraints excluded: chain b residue 50 VAL Chi-restraints excluded: chain b residue 68 ASP Chi-restraints excluded: chain b residue 69 ASP Chi-restraints excluded: chain b residue 78 ILE Chi-restraints excluded: chain b residue 83 ASP Chi-restraints excluded: chain b residue 85 THR Chi-restraints excluded: chain b residue 87 ILE Chi-restraints excluded: chain b residue 106 ILE Chi-restraints excluded: chain c residue 18 SER Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 53 LEU Chi-restraints excluded: chain c residue 62 LEU Chi-restraints excluded: chain c residue 75 ASP Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 92 LEU Chi-restraints excluded: chain c residue 105 THR Chi-restraints excluded: chain c residue 108 ASP Chi-restraints excluded: chain c residue 120 LEU Chi-restraints excluded: chain c residue 127 THR Chi-restraints excluded: chain d residue 5 ASN Chi-restraints excluded: chain d residue 9 ASP Chi-restraints excluded: chain d residue 27 GLU Chi-restraints excluded: chain d residue 57 SER Chi-restraints excluded: chain d residue 78 PHE Chi-restraints excluded: chain d residue 104 THR Chi-restraints excluded: chain d residue 119 THR Chi-restraints excluded: chain d residue 126 THR Chi-restraints excluded: chain d residue 198 LEU Chi-restraints excluded: chain d residue 225 ILE Chi-restraints excluded: chain d residue 300 LYS Chi-restraints excluded: chain d residue 304 LYS Chi-restraints excluded: chain d residue 317 VAL Chi-restraints excluded: chain d residue 319 VAL Chi-restraints excluded: chain d residue 381 VAL Chi-restraints excluded: chain d residue 412 VAL Chi-restraints excluded: chain e residue 18 HIS Chi-restraints excluded: chain e residue 54 LYS Chi-restraints excluded: chain e residue 123 LEU Chi-restraints excluded: chain e residue 143 ILE Chi-restraints excluded: chain e residue 171 MET Chi-restraints excluded: chain e residue 185 VAL Chi-restraints excluded: chain e residue 230 VAL Chi-restraints excluded: chain e residue 302 ASP Chi-restraints excluded: chain e residue 338 LYS Chi-restraints excluded: chain e residue 430 THR Chi-restraints excluded: chain e residue 498 ASP Chi-restraints excluded: chain f residue 24 LYS Chi-restraints excluded: chain f residue 32 ASP Chi-restraints excluded: chain f residue 43 VAL Chi-restraints excluded: chain f residue 55 ILE Chi-restraints excluded: chain g residue 10 THR Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 62 SER Chi-restraints excluded: chain g residue 69 ASP Chi-restraints excluded: chain g residue 85 THR Chi-restraints excluded: chain g residue 87 ILE Chi-restraints excluded: chain g residue 106 ILE Chi-restraints excluded: chain g residue 107 THR Chi-restraints excluded: chain g residue 108 ILE Chi-restraints excluded: chain h residue 53 LEU Chi-restraints excluded: chain h residue 74 ASP Chi-restraints excluded: chain h residue 98 ASP Chi-restraints excluded: chain h residue 105 THR Chi-restraints excluded: chain i residue 5 ASN Chi-restraints excluded: chain i residue 9 ASP Chi-restraints excluded: chain i residue 56 SER Chi-restraints excluded: chain i residue 57 SER Chi-restraints excluded: chain i residue 78 PHE Chi-restraints excluded: chain i residue 104 THR Chi-restraints excluded: chain i residue 173 ILE Chi-restraints excluded: chain i residue 198 LEU Chi-restraints excluded: chain i residue 216 VAL Chi-restraints excluded: chain i residue 225 ILE Chi-restraints excluded: chain i residue 229 THR Chi-restraints excluded: chain i residue 255 ASP Chi-restraints excluded: chain i residue 317 VAL Chi-restraints excluded: chain i residue 399 MET Chi-restraints excluded: chain j residue 33 GLN Chi-restraints excluded: chain j residue 117 ASN Chi-restraints excluded: chain j residue 123 LEU Chi-restraints excluded: chain j residue 126 ILE Chi-restraints excluded: chain j residue 137 LEU Chi-restraints excluded: chain j residue 228 VAL Chi-restraints excluded: chain j residue 386 LEU Chi-restraints excluded: chain j residue 455 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1056 random chunks: chunk 945 optimal weight: 3.9990 chunk 622 optimal weight: 6.9990 chunk 1002 optimal weight: 10.0000 chunk 612 optimal weight: 7.9990 chunk 475 optimal weight: 9.9990 chunk 697 optimal weight: 3.9990 chunk 1052 optimal weight: 10.0000 chunk 968 optimal weight: 9.9990 chunk 837 optimal weight: 1.9990 chunk 86 optimal weight: 5.9990 chunk 647 optimal weight: 40.0000 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 145 GLN B 361 GLN ** C 316 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 210 GLN ** D 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 455 GLN E 455 GLN ** F 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 361 GLN G 87 ASN ** H 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 116 ASN ** J 332 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 47 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 333 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 444 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 12 ASN X 129 GLN ** Y 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 333 ASN ** Z 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 12 ASN ** b 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN g 33 GLN ** g 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 481 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8044 moved from start: 0.2591 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.061 82122 Z= 0.314 Angle : 0.705 16.484 112074 Z= 0.360 Chirality : 0.046 0.312 12870 Planarity : 0.005 0.085 14658 Dihedral : 5.137 42.963 11448 Min Nonbonded Distance : 2.049 Molprobity Statistics. All-atom Clashscore : 15.98 Ramachandran Plot: Outliers : 0.32 % Allowed : 8.55 % Favored : 91.13 % Rotamer: Outliers : 5.07 % Allowed : 26.14 % Favored : 68.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 1.20 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.19 (0.08), residues: 10626 helix: 1.44 (0.10), residues: 2466 sheet: -0.71 (0.11), residues: 2244 loop : -1.88 (0.08), residues: 5916 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.107 0.002 TRP U 16 HIS 0.009 0.001 HIS P 18 PHE 0.038 0.001 PHE f 73 TYR 0.028 0.002 TYR Q 28 ARG 0.016 0.001 ARG C 450 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 21252 Ramachandran restraints generated. 10626 Oldfield, 0 Emsley, 10626 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3100 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 433 poor density : 2667 time to evaluate : 6.708 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: A 1 MET cc_start: 0.7438 (mmt) cc_final: 0.7211 (mmt) REVERT: A 46 ASN cc_start: 0.8510 (t0) cc_final: 0.8240 (t0) REVERT: A 503 MET cc_start: 0.7984 (tpp) cc_final: 0.7780 (tpp) REVERT: B 46 ASN cc_start: 0.8545 (t0) cc_final: 0.8236 (t0) REVERT: B 199 TRP cc_start: 0.7976 (p90) cc_final: 0.7476 (p90) REVERT: B 430 THR cc_start: 0.9089 (m) cc_final: 0.8588 (p) REVERT: C 51 LEU cc_start: 0.9578 (tp) cc_final: 0.9275 (tp) REVERT: C 176 THR cc_start: 0.8086 (OUTLIER) cc_final: 0.7836 (t) REVERT: C 213 ASP cc_start: 0.8470 (p0) cc_final: 0.7989 (p0) REVERT: C 245 LYS cc_start: 0.9248 (ttmt) cc_final: 0.8868 (ttmt) REVERT: C 256 ASN cc_start: 0.9106 (t0) cc_final: 0.8745 (t0) REVERT: C 299 CYS cc_start: 0.8635 (m) cc_final: 0.8388 (m) REVERT: C 302 GLU cc_start: 0.8533 (OUTLIER) cc_final: 0.8183 (mp0) REVERT: D 147 GLU cc_start: 0.8767 (OUTLIER) cc_final: 0.8436 (tt0) REVERT: D 155 GLN cc_start: 0.8088 (mm-40) cc_final: 0.7484 (tp40) REVERT: D 317 ASN cc_start: 0.8510 (t0) cc_final: 0.8251 (t0) REVERT: D 319 MET cc_start: 0.8409 (OUTLIER) cc_final: 0.8033 (ttp) REVERT: E 30 MET cc_start: 0.7878 (mmm) cc_final: 0.7523 (mmm) REVERT: E 46 ASN cc_start: 0.7979 (t0) cc_final: 0.7735 (t0) REVERT: E 245 LYS cc_start: 0.9263 (OUTLIER) cc_final: 0.8849 (ttmt) REVERT: E 256 ASN cc_start: 0.9167 (t0) cc_final: 0.8864 (t0) REVERT: E 319 MET cc_start: 0.8025 (tpp) cc_final: 0.7759 (tpp) REVERT: E 390 GLN cc_start: 0.9043 (tm-30) cc_final: 0.8824 (tm-30) REVERT: E 498 GLU cc_start: 0.8000 (tp30) cc_final: 0.7531 (tp30) REVERT: F 118 MET cc_start: 0.8069 (mpp) cc_final: 0.7709 (mpp) REVERT: F 245 LYS cc_start: 0.9318 (tttm) cc_final: 0.9037 (ttmt) REVERT: F 351 GLN cc_start: 0.8229 (pm20) cc_final: 0.7880 (pm20) REVERT: G 26 ARG cc_start: 0.9104 (ttp80) cc_final: 0.8069 (ttt90) REVERT: G 30 ASN cc_start: 0.9181 (t0) cc_final: 0.8946 (t0) REVERT: G 73 PHE cc_start: 0.9146 (m-80) cc_final: 0.8823 (m-10) REVERT: H 27 ASP cc_start: 0.8705 (p0) cc_final: 0.8328 (p0) REVERT: H 46 ASN cc_start: 0.8975 (t0) cc_final: 0.8460 (t0) REVERT: H 72 LYS cc_start: 0.9191 (tptp) cc_final: 0.8898 (tptp) REVERT: J 19 ASP cc_start: 0.8846 (m-30) cc_final: 0.8557 (m-30) REVERT: J 21 LEU cc_start: 0.9121 (tp) cc_final: 0.8656 (tp) REVERT: J 25 GLU cc_start: 0.8557 (pt0) cc_final: 0.8287 (pt0) REVERT: J 125 PHE cc_start: 0.6810 (m-80) cc_final: 0.6545 (m-80) REVERT: J 191 LYS cc_start: 0.8232 (mmmt) cc_final: 0.7633 (mmtt) REVERT: J 240 PHE cc_start: 0.8528 (m-80) cc_final: 0.7745 (m-10) REVERT: J 261 ASP cc_start: 0.8365 (p0) cc_final: 0.7926 (p0) REVERT: J 309 ILE cc_start: 0.7800 (mp) cc_final: 0.7542 (mp) REVERT: J 399 MET cc_start: 0.7377 (OUTLIER) cc_final: 0.6699 (tmt) REVERT: K 276 PHE cc_start: 0.6555 (m-10) cc_final: 0.6203 (m-10) REVERT: K 278 LYS cc_start: 0.6198 (OUTLIER) cc_final: 0.5876 (mmtt) REVERT: K 356 PHE cc_start: 0.8864 (OUTLIER) cc_final: 0.8277 (m-80) REVERT: K 465 LEU cc_start: 0.7559 (mt) cc_final: 0.7258 (mt) REVERT: L 31 MET cc_start: 0.9040 (mmm) cc_final: 0.8778 (mmm) REVERT: L 34 MET cc_start: 0.8699 (mmm) cc_final: 0.8442 (tpp) REVERT: L 82 PHE cc_start: 0.9247 (m-80) cc_final: 0.8891 (m-80) REVERT: M 26 ARG cc_start: 0.8414 (mmm-85) cc_final: 0.8144 (tpp80) REVERT: M 89 GLN cc_start: 0.8764 (mm-40) cc_final: 0.8308 (mm-40) REVERT: N 41 GLU cc_start: 0.7778 (tm-30) cc_final: 0.7342 (tm-30) REVERT: N 47 MET cc_start: 0.8388 (mmm) cc_final: 0.7964 (mmm) REVERT: N 58 LYS cc_start: 0.9241 (ptmm) cc_final: 0.8958 (ptmm) REVERT: N 133 ARG cc_start: 0.5487 (ttm-80) cc_final: 0.4885 (mpt180) REVERT: O 70 ASN cc_start: 0.8488 (t0) cc_final: 0.8126 (t0) REVERT: O 125 PHE cc_start: 0.6203 (m-80) cc_final: 0.5946 (m-80) REVERT: O 144 LYS cc_start: 0.9217 (mmmt) cc_final: 0.8988 (mmmt) REVERT: O 150 ASN cc_start: 0.8771 (t0) cc_final: 0.8444 (t0) REVERT: O 247 TRP cc_start: 0.6108 (m-90) cc_final: 0.5466 (m-90) REVERT: O 349 LEU cc_start: 0.8800 (OUTLIER) cc_final: 0.8565 (mm) REVERT: O 399 MET cc_start: 0.6641 (OUTLIER) cc_final: 0.5862 (tmm) REVERT: P 170 LEU cc_start: 0.2060 (OUTLIER) cc_final: 0.0561 (tp) REVERT: P 187 ARG cc_start: 0.6764 (tmm-80) cc_final: 0.6240 (tmm160) REVERT: P 220 ASP cc_start: 0.5831 (OUTLIER) cc_final: 0.5310 (p0) REVERT: P 275 PHE cc_start: 0.9273 (t80) cc_final: 0.8968 (t80) REVERT: P 276 PHE cc_start: 0.6596 (m-80) cc_final: 0.6085 (m-10) REVERT: P 313 MET cc_start: 0.8789 (mmt) cc_final: 0.8494 (mmm) REVERT: P 356 PHE cc_start: 0.8862 (OUTLIER) cc_final: 0.8566 (m-80) REVERT: Q 34 MET cc_start: 0.8463 (mmm) cc_final: 0.8217 (mmm) REVERT: Q 59 GLN cc_start: 0.8652 (mm110) cc_final: 0.8367 (mm110) REVERT: R 26 ARG cc_start: 0.8380 (mmm-85) cc_final: 0.8163 (mmp80) REVERT: R 27 ASP cc_start: 0.8761 (p0) cc_final: 0.8335 (p0) REVERT: R 33 GLN cc_start: 0.8598 (mt0) cc_final: 0.8325 (tt0) REVERT: R 41 MET cc_start: 0.8086 (tmm) cc_final: 0.7158 (tmm) REVERT: R 83 ASP cc_start: 0.7631 (t0) cc_final: 0.7298 (t0) REVERT: S 146 TYR cc_start: 0.7705 (OUTLIER) cc_final: 0.6747 (m-80) REVERT: T 21 LEU cc_start: 0.9163 (tp) cc_final: 0.8548 (tp) REVERT: T 25 GLU cc_start: 0.8665 (mt-10) cc_final: 0.8356 (mt-10) REVERT: T 116 ARG cc_start: 0.8025 (mmt-90) cc_final: 0.7679 (mmt180) REVERT: T 125 PHE cc_start: 0.6494 (m-80) cc_final: 0.6196 (m-80) REVERT: T 128 MET cc_start: 0.7880 (tpp) cc_final: 0.7619 (tpp) REVERT: T 240 PHE cc_start: 0.8355 (m-10) cc_final: 0.7964 (m-10) REVERT: T 342 LYS cc_start: 0.8915 (ptpp) cc_final: 0.8567 (mtmm) REVERT: T 344 GLU cc_start: 0.8848 (pt0) cc_final: 0.8619 (pm20) REVERT: T 415 THR cc_start: 0.8481 (OUTLIER) cc_final: 0.8248 (p) REVERT: U 9 ASP cc_start: 0.8992 (t0) cc_final: 0.8720 (t0) REVERT: U 125 GLU cc_start: 0.8997 (mp0) cc_final: 0.8673 (mp0) REVERT: U 193 MET cc_start: 0.7844 (mmm) cc_final: 0.7445 (tpt) REVERT: U 313 MET cc_start: 0.8044 (tpt) cc_final: 0.7715 (tpp) REVERT: U 465 LEU cc_start: 0.7628 (mt) cc_final: 0.7351 (mt) REVERT: U 500 LYS cc_start: 0.9117 (mppt) cc_final: 0.8804 (mmmt) REVERT: V 30 ASN cc_start: 0.9206 (t0) cc_final: 0.8852 (t0) REVERT: V 31 MET cc_start: 0.8713 (mtp) cc_final: 0.8396 (mtp) REVERT: V 64 TYR cc_start: 0.8725 (p90) cc_final: 0.8497 (p90) REVERT: W 27 ASP cc_start: 0.8638 (p0) cc_final: 0.8353 (p0) REVERT: W 41 MET cc_start: 0.8309 (tmm) cc_final: 0.7530 (tmm) REVERT: W 42 ARG cc_start: 0.8686 (ttp80) cc_final: 0.7637 (ttt180) REVERT: W 83 ASP cc_start: 0.7437 (t0) cc_final: 0.7150 (t0) REVERT: W 89 GLN cc_start: 0.8827 (mm110) cc_final: 0.8421 (mm110) REVERT: X 32 GLU cc_start: 0.8133 (mp0) cc_final: 0.7833 (mp0) REVERT: X 133 ARG cc_start: 0.3966 (OUTLIER) cc_final: 0.3588 (mtp85) REVERT: Y 21 LEU cc_start: 0.9194 (tp) cc_final: 0.8581 (tp) REVERT: Y 25 GLU cc_start: 0.8643 (mt-10) cc_final: 0.8329 (mt-10) REVERT: Y 116 ARG cc_start: 0.8203 (mpt180) cc_final: 0.7206 (mpt180) REVERT: Y 125 PHE cc_start: 0.6112 (m-80) cc_final: 0.5825 (m-80) REVERT: Y 223 ASN cc_start: 0.8342 (t0) cc_final: 0.8025 (t0) REVERT: Y 240 PHE cc_start: 0.7898 (m-10) cc_final: 0.7340 (m-10) REVERT: Y 366 ARG cc_start: 0.8479 (mtm-85) cc_final: 0.7643 (mmt180) REVERT: Y 372 TYR cc_start: 0.8422 (t80) cc_final: 0.7846 (t80) REVERT: Y 399 MET cc_start: 0.6867 (OUTLIER) cc_final: 0.6212 (tmm) REVERT: Z 162 GLU cc_start: 0.8451 (tp30) cc_final: 0.8106 (tp30) REVERT: Z 185 VAL cc_start: 0.8573 (p) cc_final: 0.8139 (p) REVERT: Z 187 ARG cc_start: 0.7031 (tmm-80) cc_final: 0.6757 (tmm-80) REVERT: Z 196 LEU cc_start: 0.8169 (mp) cc_final: 0.7653 (tt) REVERT: Z 301 PHE cc_start: 0.8500 (m-80) cc_final: 0.8105 (m-80) REVERT: Z 313 MET cc_start: 0.7372 (mmp) cc_final: 0.6574 (mmp) REVERT: a 26 ARG cc_start: 0.8938 (ttp-170) cc_final: 0.8641 (ttp80) REVERT: a 34 MET cc_start: 0.8533 (mmm) cc_final: 0.7659 (mmm) REVERT: a 82 PHE cc_start: 0.9149 (m-80) cc_final: 0.8749 (m-80) REVERT: b 27 ASP cc_start: 0.8693 (p0) cc_final: 0.8308 (p0) REVERT: b 46 ASN cc_start: 0.8883 (t0) cc_final: 0.8349 (t0) REVERT: b 72 LYS cc_start: 0.9174 (tptp) cc_final: 0.8888 (tptp) REVERT: b 89 GLN cc_start: 0.9022 (mm110) cc_final: 0.8795 (mm110) REVERT: c 32 GLU cc_start: 0.8482 (mm-30) cc_final: 0.8152 (mm-30) REVERT: c 108 ASP cc_start: 0.8856 (OUTLIER) cc_final: 0.8522 (t70) REVERT: c 133 ARG cc_start: 0.5139 (ttm-80) cc_final: 0.4852 (ttm-80) REVERT: d 19 ASP cc_start: 0.8798 (m-30) cc_final: 0.8523 (m-30) REVERT: d 125 PHE cc_start: 0.6423 (m-80) cc_final: 0.6054 (m-80) REVERT: d 133 ILE cc_start: 0.8808 (tp) cc_final: 0.8582 (tp) REVERT: d 223 ASN cc_start: 0.8386 (t0) cc_final: 0.7426 (t0) REVERT: d 229 THR cc_start: 0.6120 (m) cc_final: 0.5787 (t) REVERT: d 247 TRP cc_start: 0.6343 (m-90) cc_final: 0.5657 (m-90) REVERT: e 43 TRP cc_start: 0.8989 (m100) cc_final: 0.8711 (m100) REVERT: e 125 GLU cc_start: 0.8851 (pm20) cc_final: 0.8428 (pm20) REVERT: e 296 ARG cc_start: 0.8274 (ptt-90) cc_final: 0.7912 (mtm-85) REVERT: e 301 PHE cc_start: 0.7681 (m-80) cc_final: 0.6456 (m-80) REVERT: e 323 MET cc_start: 0.7832 (ttt) cc_final: 0.6585 (ttt) REVERT: e 356 PHE cc_start: 0.8723 (m-80) cc_final: 0.8197 (m-80) REVERT: e 358 TRP cc_start: 0.7003 (m100) cc_final: 0.6780 (m100) REVERT: f 28 TYR cc_start: 0.9135 (p90) cc_final: 0.8569 (p90) REVERT: f 34 MET cc_start: 0.8573 (mmm) cc_final: 0.7810 (mmm) REVERT: g 27 ASP cc_start: 0.8776 (p0) cc_final: 0.8494 (p0) REVERT: g 89 GLN cc_start: 0.8819 (mm-40) cc_final: 0.8406 (mm-40) REVERT: h 79 ARG cc_start: 0.9259 (tpp80) cc_final: 0.9037 (tpp80) REVERT: i 19 ASP cc_start: 0.8865 (m-30) cc_final: 0.8559 (m-30) REVERT: i 125 PHE cc_start: 0.6249 (m-80) cc_final: 0.6000 (m-80) REVERT: i 144 LYS cc_start: 0.8654 (mmmt) cc_final: 0.8391 (mmmt) REVERT: i 300 LYS cc_start: 0.6296 (tptt) cc_final: 0.5752 (tptt) REVERT: i 342 LYS cc_start: 0.9103 (pttm) cc_final: 0.8865 (pttm) REVERT: i 372 TYR cc_start: 0.8287 (t80) cc_final: 0.7971 (t80) REVERT: i 373 ILE cc_start: 0.8815 (mt) cc_final: 0.8609 (mt) REVERT: i 399 MET cc_start: 0.7041 (OUTLIER) cc_final: 0.6381 (tmt) REVERT: j 7 ASN cc_start: 0.8461 (p0) cc_final: 0.8244 (p0) REVERT: j 9 ASP cc_start: 0.9000 (t0) cc_final: 0.8662 (t0) REVERT: j 33 GLN cc_start: 0.8572 (OUTLIER) cc_final: 0.8311 (pm20) REVERT: j 47 GLU cc_start: 0.9029 (tm-30) cc_final: 0.8704 (tm-30) REVERT: j 187 ARG cc_start: 0.7301 (ttp80) cc_final: 0.6967 (ttp80) REVERT: j 193 MET cc_start: 0.6835 (mmp) cc_final: 0.6100 (mmp) REVERT: j 276 PHE cc_start: 0.6161 (m-80) cc_final: 0.5801 (m-80) REVERT: j 301 PHE cc_start: 0.8030 (m-80) cc_final: 0.7573 (m-80) REVERT: j 312 GLN cc_start: 0.8575 (tm-30) cc_final: 0.8138 (tm-30) REVERT: j 330 TRP cc_start: 0.7393 (m100) cc_final: 0.6839 (m100) REVERT: j 386 LEU cc_start: 0.7394 (OUTLIER) cc_final: 0.7156 (pp) REVERT: j 426 TRP cc_start: 0.6802 (t-100) cc_final: 0.6149 (t-100) outliers start: 433 outliers final: 394 residues processed: 2851 average time/residue: 0.6850 time to fit residues: 3384.2803 Evaluate side-chains 3063 residues out of total 8544 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 415 poor density : 2648 time to evaluate : 6.643 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 29 VAL Chi-restraints excluded: chain A residue 35 VAL Chi-restraints excluded: chain A residue 43 GLU Chi-restraints excluded: chain A residue 58 SER Chi-restraints excluded: chain A residue 96 VAL Chi-restraints excluded: chain A residue 118 MET Chi-restraints excluded: chain A residue 127 THR Chi-restraints excluded: chain A residue 261 THR Chi-restraints excluded: chain A residue 294 ASP Chi-restraints excluded: chain A residue 316 GLN Chi-restraints excluded: chain A residue 361 GLN Chi-restraints excluded: chain A residue 386 SER Chi-restraints excluded: chain A residue 393 LEU Chi-restraints excluded: chain A residue 394 ASP Chi-restraints excluded: chain A residue 459 LEU Chi-restraints excluded: chain A residue 483 ASN Chi-restraints excluded: chain A residue 497 VAL Chi-restraints excluded: chain B residue 14 VAL Chi-restraints excluded: chain B residue 43 GLU Chi-restraints excluded: chain B residue 58 SER Chi-restraints excluded: chain B residue 96 VAL Chi-restraints excluded: chain B residue 182 LEU Chi-restraints excluded: chain B residue 184 VAL Chi-restraints excluded: chain B residue 242 ASP Chi-restraints excluded: chain B residue 261 THR Chi-restraints excluded: chain B residue 269 LEU Chi-restraints excluded: chain B residue 276 VAL Chi-restraints excluded: chain B residue 282 THR Chi-restraints excluded: chain B residue 310 ASP Chi-restraints excluded: chain B residue 311 GLU Chi-restraints excluded: chain B residue 332 ASP Chi-restraints excluded: chain B residue 386 SER Chi-restraints excluded: chain B residue 393 LEU Chi-restraints excluded: chain B residue 394 ASP Chi-restraints excluded: chain B residue 459 LEU Chi-restraints excluded: chain B residue 483 ASN Chi-restraints excluded: chain B residue 497 VAL Chi-restraints excluded: chain C residue 35 VAL Chi-restraints excluded: chain C residue 43 GLU Chi-restraints excluded: chain C residue 58 SER Chi-restraints excluded: chain C residue 96 VAL Chi-restraints excluded: chain C residue 118 MET Chi-restraints excluded: chain C residue 176 THR Chi-restraints excluded: chain C residue 182 LEU Chi-restraints excluded: chain C residue 264 THR Chi-restraints excluded: chain C residue 269 LEU Chi-restraints excluded: chain C residue 302 GLU Chi-restraints excluded: chain C residue 310 ASP Chi-restraints excluded: chain C residue 311 GLU Chi-restraints excluded: chain C residue 357 LEU Chi-restraints excluded: chain C residue 381 GLU Chi-restraints excluded: chain C residue 386 SER Chi-restraints excluded: chain C residue 393 LEU Chi-restraints excluded: chain C residue 413 LEU Chi-restraints excluded: chain C residue 415 VAL Chi-restraints excluded: chain C residue 438 VAL Chi-restraints excluded: chain C residue 459 LEU Chi-restraints excluded: chain C residue 497 VAL Chi-restraints excluded: chain C residue 504 ILE Chi-restraints excluded: chain D residue 14 VAL Chi-restraints excluded: chain D residue 29 VAL Chi-restraints excluded: chain D residue 35 VAL Chi-restraints excluded: chain D residue 43 GLU Chi-restraints excluded: chain D residue 58 SER Chi-restraints excluded: chain D residue 60 GLU Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 96 VAL Chi-restraints excluded: chain D residue 118 MET Chi-restraints excluded: chain D residue 147 GLU Chi-restraints excluded: chain D residue 163 TRP Chi-restraints excluded: chain D residue 171 THR Chi-restraints excluded: chain D residue 182 LEU Chi-restraints excluded: chain D residue 210 GLN Chi-restraints excluded: chain D residue 244 ILE Chi-restraints excluded: chain D residue 261 THR Chi-restraints excluded: chain D residue 282 THR Chi-restraints excluded: chain D residue 319 MET Chi-restraints excluded: chain D residue 330 VAL Chi-restraints excluded: chain D residue 374 ASP Chi-restraints excluded: chain D residue 381 GLU Chi-restraints excluded: chain D residue 393 LEU Chi-restraints excluded: chain D residue 447 THR Chi-restraints excluded: chain D residue 479 GLU Chi-restraints excluded: chain D residue 497 VAL Chi-restraints excluded: chain D residue 502 VAL Chi-restraints excluded: chain E residue 35 VAL Chi-restraints excluded: chain E residue 43 GLU Chi-restraints excluded: chain E residue 58 SER Chi-restraints excluded: chain E residue 96 VAL Chi-restraints excluded: chain E residue 106 ASP Chi-restraints excluded: chain E residue 167 THR Chi-restraints excluded: chain E residue 182 LEU Chi-restraints excluded: chain E residue 199 TRP Chi-restraints excluded: chain E residue 206 ASN Chi-restraints excluded: chain E residue 245 LYS Chi-restraints excluded: chain E residue 272 LEU Chi-restraints excluded: chain E residue 282 THR Chi-restraints excluded: chain E residue 294 ASP Chi-restraints excluded: chain E residue 330 VAL Chi-restraints excluded: chain E residue 357 LEU Chi-restraints excluded: chain E residue 381 GLU Chi-restraints excluded: chain E residue 386 SER Chi-restraints excluded: chain E residue 393 LEU Chi-restraints excluded: chain E residue 447 THR Chi-restraints excluded: chain E residue 483 ASN Chi-restraints excluded: chain E residue 490 LYS Chi-restraints excluded: chain E residue 497 VAL Chi-restraints excluded: chain F residue 35 VAL Chi-restraints excluded: chain F residue 43 GLU Chi-restraints excluded: chain F residue 58 SER Chi-restraints excluded: chain F residue 59 GLU Chi-restraints excluded: chain F residue 163 TRP Chi-restraints excluded: chain F residue 182 LEU Chi-restraints excluded: chain F residue 244 ILE Chi-restraints excluded: chain F residue 261 THR Chi-restraints excluded: chain F residue 272 LEU Chi-restraints excluded: chain F residue 282 THR Chi-restraints excluded: chain F residue 311 GLU Chi-restraints excluded: chain F residue 321 TYR Chi-restraints excluded: chain F residue 332 ASP Chi-restraints excluded: chain F residue 361 GLN Chi-restraints excluded: chain F residue 393 LEU Chi-restraints excluded: chain F residue 413 LEU Chi-restraints excluded: chain F residue 447 THR Chi-restraints excluded: chain F residue 479 GLU Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 503 MET Chi-restraints excluded: chain F residue 504 ILE Chi-restraints excluded: chain G residue 11 ASN Chi-restraints excluded: chain G residue 32 ASP Chi-restraints excluded: chain G residue 84 ASP Chi-restraints excluded: chain G residue 98 GLU Chi-restraints excluded: chain H residue 4 SER Chi-restraints excluded: chain H residue 10 THR Chi-restraints excluded: chain H residue 50 VAL Chi-restraints excluded: chain H residue 68 ASP Chi-restraints excluded: chain H residue 69 ASP Chi-restraints excluded: chain H residue 78 ILE Chi-restraints excluded: chain H residue 83 ASP Chi-restraints excluded: chain H residue 85 THR Chi-restraints excluded: chain H residue 95 THR Chi-restraints excluded: chain H residue 97 GLU Chi-restraints excluded: chain I residue 25 LEU Chi-restraints excluded: chain I residue 35 ILE Chi-restraints excluded: chain I residue 49 TYR Chi-restraints excluded: chain I residue 74 ASP Chi-restraints excluded: chain I residue 126 ASP Chi-restraints excluded: chain J residue 9 ASP Chi-restraints excluded: chain J residue 38 LEU Chi-restraints excluded: chain J residue 57 SER Chi-restraints excluded: chain J residue 78 PHE Chi-restraints excluded: chain J residue 104 THR Chi-restraints excluded: chain J residue 144 LYS Chi-restraints excluded: chain J residue 212 TYR Chi-restraints excluded: chain J residue 225 ILE Chi-restraints excluded: chain J residue 229 THR Chi-restraints excluded: chain J residue 317 VAL Chi-restraints excluded: chain J residue 333 ASN Chi-restraints excluded: chain J residue 356 SER Chi-restraints excluded: chain J residue 373 ILE Chi-restraints excluded: chain J residue 399 MET Chi-restraints excluded: chain J residue 408 SER Chi-restraints excluded: chain K residue 16 TRP Chi-restraints excluded: chain K residue 17 LEU Chi-restraints excluded: chain K residue 33 GLN Chi-restraints excluded: chain K residue 47 GLU Chi-restraints excluded: chain K residue 123 LEU Chi-restraints excluded: chain K residue 143 ILE Chi-restraints excluded: chain K residue 146 ILE Chi-restraints excluded: chain K residue 170 LEU Chi-restraints excluded: chain K residue 278 LYS Chi-restraints excluded: chain K residue 308 VAL Chi-restraints excluded: chain K residue 356 PHE Chi-restraints excluded: chain K residue 430 THR Chi-restraints excluded: chain K residue 482 LEU Chi-restraints excluded: chain L residue 11 ASN Chi-restraints excluded: chain L residue 32 ASP Chi-restraints excluded: chain L residue 41 ASP Chi-restraints excluded: chain L residue 55 ILE Chi-restraints excluded: chain L residue 91 LEU Chi-restraints excluded: chain M residue 10 THR Chi-restraints excluded: chain M residue 23 VAL Chi-restraints excluded: chain M residue 34 ASP Chi-restraints excluded: chain M residue 62 SER Chi-restraints excluded: chain M residue 69 ASP Chi-restraints excluded: chain M residue 85 THR Chi-restraints excluded: chain M residue 98 VAL Chi-restraints excluded: chain M residue 106 ILE Chi-restraints excluded: chain N residue 26 SER Chi-restraints excluded: chain N residue 35 ILE Chi-restraints excluded: chain N residue 57 ASP Chi-restraints excluded: chain N residue 74 ASP Chi-restraints excluded: chain N residue 78 LEU Chi-restraints excluded: chain N residue 84 SER Chi-restraints excluded: chain N residue 113 VAL Chi-restraints excluded: chain N residue 138 THR Chi-restraints excluded: chain N residue 146 TYR Chi-restraints excluded: chain O residue 5 ASN Chi-restraints excluded: chain O residue 57 SER Chi-restraints excluded: chain O residue 78 PHE Chi-restraints excluded: chain O residue 101 VAL Chi-restraints excluded: chain O residue 104 THR Chi-restraints excluded: chain O residue 172 VAL Chi-restraints excluded: chain O residue 173 ILE Chi-restraints excluded: chain O residue 198 LEU Chi-restraints excluded: chain O residue 212 TYR Chi-restraints excluded: chain O residue 225 ILE Chi-restraints excluded: chain O residue 229 THR Chi-restraints excluded: chain O residue 241 THR Chi-restraints excluded: chain O residue 255 ASP Chi-restraints excluded: chain O residue 306 THR Chi-restraints excluded: chain O residue 317 VAL Chi-restraints excluded: chain O residue 349 LEU Chi-restraints excluded: chain O residue 373 ILE Chi-restraints excluded: chain O residue 399 MET Chi-restraints excluded: chain P residue 18 HIS Chi-restraints excluded: chain P residue 31 LYS Chi-restraints excluded: chain P residue 50 VAL Chi-restraints excluded: chain P residue 123 LEU Chi-restraints excluded: chain P residue 143 ILE Chi-restraints excluded: chain P residue 150 LEU Chi-restraints excluded: chain P residue 170 LEU Chi-restraints excluded: chain P residue 220 ASP Chi-restraints excluded: chain P residue 311 ASP Chi-restraints excluded: chain P residue 356 PHE Chi-restraints excluded: chain Q residue 32 ASP Chi-restraints excluded: chain Q residue 43 VAL Chi-restraints excluded: chain Q residue 55 ILE Chi-restraints excluded: chain Q residue 78 ASP Chi-restraints excluded: chain R residue 4 SER Chi-restraints excluded: chain R residue 10 THR Chi-restraints excluded: chain R residue 62 SER Chi-restraints excluded: chain R residue 68 ASP Chi-restraints excluded: chain R residue 69 ASP Chi-restraints excluded: chain R residue 79 LEU Chi-restraints excluded: chain R residue 85 THR Chi-restraints excluded: chain R residue 87 ILE Chi-restraints excluded: chain R residue 89 GLN Chi-restraints excluded: chain R residue 97 GLU Chi-restraints excluded: chain R residue 101 VAL Chi-restraints excluded: chain S residue 25 LEU Chi-restraints excluded: chain S residue 53 LEU Chi-restraints excluded: chain S residue 74 ASP Chi-restraints excluded: chain S residue 75 ASP Chi-restraints excluded: chain S residue 98 ASP Chi-restraints excluded: chain S residue 101 THR Chi-restraints excluded: chain S residue 105 THR Chi-restraints excluded: chain S residue 106 LEU Chi-restraints excluded: chain S residue 119 ILE Chi-restraints excluded: chain S residue 126 ASP Chi-restraints excluded: chain S residue 146 TYR Chi-restraints excluded: chain T residue 9 ASP Chi-restraints excluded: chain T residue 10 THR Chi-restraints excluded: chain T residue 117 VAL Chi-restraints excluded: chain T residue 172 VAL Chi-restraints excluded: chain T residue 198 LEU Chi-restraints excluded: chain T residue 212 TYR Chi-restraints excluded: chain T residue 216 VAL Chi-restraints excluded: chain T residue 229 THR Chi-restraints excluded: chain T residue 255 ASP Chi-restraints excluded: chain T residue 317 VAL Chi-restraints excluded: chain T residue 318 THR Chi-restraints excluded: chain T residue 373 ILE Chi-restraints excluded: chain T residue 381 VAL Chi-restraints excluded: chain T residue 415 THR Chi-restraints excluded: chain U residue 123 LEU Chi-restraints excluded: chain U residue 143 ILE Chi-restraints excluded: chain U residue 308 VAL Chi-restraints excluded: chain U residue 310 SER Chi-restraints excluded: chain U residue 386 LEU Chi-restraints excluded: chain U residue 469 VAL Chi-restraints excluded: chain U residue 479 LEU Chi-restraints excluded: chain U residue 482 LEU Chi-restraints excluded: chain V residue 11 ASN Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain V residue 38 ILE Chi-restraints excluded: chain V residue 95 GLU Chi-restraints excluded: chain V residue 98 GLU Chi-restraints excluded: chain W residue 16 LEU Chi-restraints excluded: chain W residue 62 SER Chi-restraints excluded: chain W residue 68 ASP Chi-restraints excluded: chain W residue 69 ASP Chi-restraints excluded: chain W residue 79 LEU Chi-restraints excluded: chain W residue 85 THR Chi-restraints excluded: chain W residue 87 ILE Chi-restraints excluded: chain W residue 101 VAL Chi-restraints excluded: chain W residue 105 VAL Chi-restraints excluded: chain X residue 18 SER Chi-restraints excluded: chain X residue 53 LEU Chi-restraints excluded: chain X residue 95 ILE Chi-restraints excluded: chain X residue 113 VAL Chi-restraints excluded: chain X residue 120 LEU Chi-restraints excluded: chain X residue 133 ARG Chi-restraints excluded: chain X residue 138 THR Chi-restraints excluded: chain X residue 146 TYR Chi-restraints excluded: chain Y residue 9 ASP Chi-restraints excluded: chain Y residue 53 ILE Chi-restraints excluded: chain Y residue 198 LEU Chi-restraints excluded: chain Y residue 212 TYR Chi-restraints excluded: chain Y residue 216 VAL Chi-restraints excluded: chain Y residue 229 THR Chi-restraints excluded: chain Y residue 333 ASN Chi-restraints excluded: chain Y residue 356 SER Chi-restraints excluded: chain Y residue 373 ILE Chi-restraints excluded: chain Y residue 394 THR Chi-restraints excluded: chain Y residue 399 MET Chi-restraints excluded: chain Y residue 407 ILE Chi-restraints excluded: chain Z residue 126 ILE Chi-restraints excluded: chain Z residue 143 ILE Chi-restraints excluded: chain Z residue 149 MET Chi-restraints excluded: chain Z residue 156 ASP Chi-restraints excluded: chain Z residue 183 LEU Chi-restraints excluded: chain Z residue 205 VAL Chi-restraints excluded: chain Z residue 228 VAL Chi-restraints excluded: chain Z residue 265 LEU Chi-restraints excluded: chain Z residue 311 ASP Chi-restraints excluded: chain Z residue 334 VAL Chi-restraints excluded: chain Z residue 386 LEU Chi-restraints excluded: chain Z residue 455 ILE Chi-restraints excluded: chain a residue 15 SER Chi-restraints excluded: chain a residue 32 ASP Chi-restraints excluded: chain a residue 55 ILE Chi-restraints excluded: chain b residue 4 SER Chi-restraints excluded: chain b residue 10 THR Chi-restraints excluded: chain b residue 22 MET Chi-restraints excluded: chain b residue 40 LEU Chi-restraints excluded: chain b residue 41 MET Chi-restraints excluded: chain b residue 50 VAL Chi-restraints excluded: chain b residue 68 ASP Chi-restraints excluded: chain b residue 69 ASP Chi-restraints excluded: chain b residue 78 ILE Chi-restraints excluded: chain b residue 83 ASP Chi-restraints excluded: chain b residue 85 THR Chi-restraints excluded: chain b residue 106 ILE Chi-restraints excluded: chain c residue 18 SER Chi-restraints excluded: chain c residue 25 LEU Chi-restraints excluded: chain c residue 35 ILE Chi-restraints excluded: chain c residue 53 LEU Chi-restraints excluded: chain c residue 62 LEU Chi-restraints excluded: chain c residue 75 ASP Chi-restraints excluded: chain c residue 88 SER Chi-restraints excluded: chain c residue 92 LEU Chi-restraints excluded: chain c residue 105 THR Chi-restraints excluded: chain c residue 108 ASP Chi-restraints excluded: chain c residue 120 LEU Chi-restraints excluded: chain c residue 127 THR Chi-restraints excluded: chain d residue 5 ASN Chi-restraints excluded: chain d residue 9 ASP Chi-restraints excluded: chain d residue 27 GLU Chi-restraints excluded: chain d residue 57 SER Chi-restraints excluded: chain d residue 78 PHE Chi-restraints excluded: chain d residue 104 THR Chi-restraints excluded: chain d residue 119 THR Chi-restraints excluded: chain d residue 126 THR Chi-restraints excluded: chain d residue 198 LEU Chi-restraints excluded: chain d residue 212 TYR Chi-restraints excluded: chain d residue 225 ILE Chi-restraints excluded: chain d residue 300 LYS Chi-restraints excluded: chain d residue 304 LYS Chi-restraints excluded: chain d residue 317 VAL Chi-restraints excluded: chain d residue 319 VAL Chi-restraints excluded: chain d residue 381 VAL Chi-restraints excluded: chain d residue 412 VAL Chi-restraints excluded: chain e residue 18 HIS Chi-restraints excluded: chain e residue 123 LEU Chi-restraints excluded: chain e residue 143 ILE Chi-restraints excluded: chain e residue 171 MET Chi-restraints excluded: chain e residue 185 VAL Chi-restraints excluded: chain e residue 230 VAL Chi-restraints excluded: chain e residue 302 ASP Chi-restraints excluded: chain e residue 338 LYS Chi-restraints excluded: chain e residue 430 THR Chi-restraints excluded: chain e residue 467 TYR Chi-restraints excluded: chain e residue 498 ASP Chi-restraints excluded: chain f residue 29 GLN Chi-restraints excluded: chain f residue 32 ASP Chi-restraints excluded: chain f residue 43 VAL Chi-restraints excluded: chain f residue 55 ILE Chi-restraints excluded: chain g residue 10 THR Chi-restraints excluded: chain g residue 23 VAL Chi-restraints excluded: chain g residue 62 SER Chi-restraints excluded: chain g residue 69 ASP Chi-restraints excluded: chain g residue 85 THR Chi-restraints excluded: chain g residue 87 ILE Chi-restraints excluded: chain g residue 106 ILE Chi-restraints excluded: chain g residue 107 THR Chi-restraints excluded: chain g residue 108 ILE Chi-restraints excluded: chain h residue 53 LEU Chi-restraints excluded: chain h residue 74 ASP Chi-restraints excluded: chain h residue 80 ILE Chi-restraints excluded: chain h residue 98 ASP Chi-restraints excluded: chain h residue 105 THR Chi-restraints excluded: chain i residue 5 ASN Chi-restraints excluded: chain i residue 9 ASP Chi-restraints excluded: chain i residue 56 SER Chi-restraints excluded: chain i residue 57 SER Chi-restraints excluded: chain i residue 78 PHE Chi-restraints excluded: chain i residue 104 THR Chi-restraints excluded: chain i residue 173 ILE Chi-restraints excluded: chain i residue 198 LEU Chi-restraints excluded: chain i residue 216 VAL Chi-restraints excluded: chain i residue 225 ILE Chi-restraints excluded: chain i residue 229 THR Chi-restraints excluded: chain i residue 255 ASP Chi-restraints excluded: chain i residue 317 VAL Chi-restraints excluded: chain i residue 399 MET Chi-restraints excluded: chain j residue 18 HIS Chi-restraints excluded: chain j residue 33 GLN Chi-restraints excluded: chain j residue 117 ASN Chi-restraints excluded: chain j residue 123 LEU Chi-restraints excluded: chain j residue 137 LEU Chi-restraints excluded: chain j residue 228 VAL Chi-restraints excluded: chain j residue 386 LEU Chi-restraints excluded: chain j residue 455 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1056 random chunks: chunk 513 optimal weight: 7.9990 chunk 665 optimal weight: 40.0000 chunk 892 optimal weight: 6.9990 chunk 256 optimal weight: 6.9990 chunk 772 optimal weight: 20.0000 chunk 123 optimal weight: 0.9980 chunk 232 optimal weight: 6.9990 chunk 839 optimal weight: 0.5980 chunk 351 optimal weight: 20.0000 chunk 861 optimal weight: 8.9990 chunk 106 optimal weight: 8.9990 overall best weight: 4.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 145 GLN ** C 316 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 210 GLN ** D 298 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 455 GLN ** E 166 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 455 GLN F 210 GLN F 361 GLN G 87 ASN ** H 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 116 ASN J 332 GLN ** K 312 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 47 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 33 GLN ** M 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 333 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 12 GLN ** R 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 288 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 444 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 129 GLN ** Y 118 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 233 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 333 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 87 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 12 GLN ** g 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 280 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 340 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 481 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3987 r_free = 0.3987 target = 0.161494 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3433 r_free = 0.3433 target = 0.117589 restraints weight = 165360.874| |-----------------------------------------------------------------------------| r_work (start): 0.3400 rms_B_bonded: 4.32 r_work: 0.3267 rms_B_bonded: 4.45 restraints_weight: 0.5000 r_work (final): 0.3267 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8126 moved from start: 0.2644 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 82122 Z= 0.309 Angle : 0.708 14.212 112074 Z= 0.361 Chirality : 0.046 0.307 12870 Planarity : 0.005 0.090 14658 Dihedral : 5.176 43.488 11448 Min Nonbonded Distance : 2.058 Molprobity Statistics. All-atom Clashscore : 16.09 Ramachandran Plot: Outliers : 0.34 % Allowed : 8.58 % Favored : 91.08 % Rotamer: Outliers : 5.13 % Allowed : 26.30 % Favored : 68.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.41 % Cis-general : 0.00 % Twisted Proline : 1.20 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.23 (0.08), residues: 10626 helix: 1.42 (0.10), residues: 2466 sheet: -0.68 (0.11), residues: 2172 loop : -1.93 (0.08), residues: 5988 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.112 0.002 TRP U 16 HIS 0.009 0.001 HIS P 18 PHE 0.040 0.001 PHE Q 73 TYR 0.028 0.002 TYR Q 28 ARG 0.015 0.001 ARG C 450 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 43131.29 seconds wall clock time: 742 minutes 13.42 seconds (44533.42 seconds total)