Starting phenix.real_space_refine on Fri Apr 12 14:03:17 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jfk_36212/04_2024/8jfk_36212_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jfk_36212/04_2024/8jfk_36212.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.9 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jfk_36212/04_2024/8jfk_36212.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jfk_36212/04_2024/8jfk_36212.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jfk_36212/04_2024/8jfk_36212_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8jfk_36212/04_2024/8jfk_36212_updated.pdb" } resolution = 2.9 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= 0.001 sd= 0.022 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 428 5.16 5 C 51984 2.51 5 N 13808 2.21 5 O 15208 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B GLU 113": "OE1" <-> "OE2" Residue "B GLU 222": "OE1" <-> "OE2" Residue "B PHE 604": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 726": "OE1" <-> "OE2" Residue "B GLU 819": "OE1" <-> "OE2" Residue "B GLU 820": "OE1" <-> "OE2" Residue "B GLU 846": "OE1" <-> "OE2" Residue "B GLU 984": "OE1" <-> "OE2" Residue "B GLU 1017": "OE1" <-> "OE2" Residue "M GLU 76": "OE1" <-> "OE2" Residue "M GLU 185": "OE1" <-> "OE2" Residue "M GLU 210": "OE1" <-> "OE2" Residue "M GLU 317": "OE1" <-> "OE2" Residue "M GLU 325": "OE1" <-> "OE2" Residue "M GLU 422": "OE1" <-> "OE2" Residue "M GLU 463": "OE1" <-> "OE2" Residue "M PHE 518": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 874": "OE1" <-> "OE2" Residue "M GLU 885": "OE1" <-> "OE2" Residue "M GLU 896": "OE1" <-> "OE2" Residue "M GLU 1129": "OE1" <-> "OE2" Residue "A GLU 69": "OE1" <-> "OE2" Residue "A GLU 76": "OE1" <-> "OE2" Residue "A GLU 78": "OE1" <-> "OE2" Residue "A GLU 161": "OE1" <-> "OE2" Residue "A GLU 173": "OE1" <-> "OE2" Residue "A GLU 234": "OE1" <-> "OE2" Residue "A GLU 254": "OE1" <-> "OE2" Residue "A GLU 282": "OE1" <-> "OE2" Residue "A GLU 325": "OE1" <-> "OE2" Residue "A GLU 327": "OE1" <-> "OE2" Residue "A GLU 346": "OE1" <-> "OE2" Residue "A GLU 382": "OE1" <-> "OE2" Residue "A GLU 606": "OE1" <-> "OE2" Residue "A GLU 819": "OE1" <-> "OE2" Residue "A GLU 874": "OE1" <-> "OE2" Residue "A GLU 1213": "OE1" <-> "OE2" Residue "N GLU 43": "OE1" <-> "OE2" Residue "N GLU 210": "OE1" <-> "OE2" Residue "N GLU 222": "OE1" <-> "OE2" Residue "N GLU 233": "OE1" <-> "OE2" Residue "N GLU 286": "OE1" <-> "OE2" Residue "N GLU 524": "OE1" <-> "OE2" Residue "N GLU 726": "OE1" <-> "OE2" Residue "N GLU 846": "OE1" <-> "OE2" Residue "N GLU 886": "OE1" <-> "OE2" Residue "N GLU 906": "OE1" <-> "OE2" Residue "N GLU 984": "OE1" <-> "OE2" Residue "N GLU 1015": "OE1" <-> "OE2" Residue "N GLU 1034": "OE1" <-> "OE2" Residue "J GLU 43": "OE1" <-> "OE2" Residue "J GLU 113": "OE1" <-> "OE2" Residue "J GLU 115": "OE1" <-> "OE2" Residue "J GLU 160": "OE1" <-> "OE2" Residue "J GLU 184": "OE1" <-> "OE2" Residue "J GLU 222": "OE1" <-> "OE2" Residue "J GLU 233": "OE1" <-> "OE2" Residue "J GLU 247": "OE1" <-> "OE2" Residue "J GLU 354": "OE1" <-> "OE2" Residue "J GLU 387": "OE1" <-> "OE2" Residue "J GLU 457": "OE1" <-> "OE2" Residue "J GLU 490": "OE1" <-> "OE2" Residue "J GLU 502": "OE1" <-> "OE2" Residue "J GLU 533": "OE1" <-> "OE2" Residue "J GLU 623": "OE1" <-> "OE2" Residue "J GLU 666": "OE1" <-> "OE2" Residue "J GLU 726": "OE1" <-> "OE2" Residue "J GLU 852": "OE1" <-> "OE2" Residue "J GLU 906": "OE1" <-> "OE2" Residue "J GLU 950": "OE1" <-> "OE2" Residue "J GLU 984": "OE1" <-> "OE2" Residue "J GLU 1001": "OE1" <-> "OE2" Residue "J GLU 1015": "OE1" <-> "OE2" Residue "J GLU 1030": "OE1" <-> "OE2" Residue "J GLU 1079": "OE1" <-> "OE2" Residue "I GLU 185": "OE1" <-> "OE2" Residue "I GLU 322": "OE1" <-> "OE2" Residue "I GLU 325": "OE1" <-> "OE2" Residue "I GLU 356": "OE1" <-> "OE2" Residue "I GLU 463": "OE1" <-> "OE2" Residue "I GLU 885": "OE1" <-> "OE2" Residue "I GLU 966": "OE1" <-> "OE2" Residue "I GLU 1088": "OE1" <-> "OE2" Residue "F GLU 43": "OE1" <-> "OE2" Residue "F GLU 165": "OE1" <-> "OE2" Residue "F GLU 184": "OE1" <-> "OE2" Residue "F GLU 222": "OE1" <-> "OE2" Residue "F GLU 247": "OE1" <-> "OE2" Residue "F GLU 310": "OE1" <-> "OE2" Residue "F GLU 387": "OE1" <-> "OE2" Residue "F GLU 401": "OE1" <-> "OE2" Residue "F GLU 418": "OE1" <-> "OE2" Residue "F GLU 490": "OE1" <-> "OE2" Residue "F GLU 524": "OE1" <-> "OE2" Residue "F GLU 666": "OE1" <-> "OE2" Residue "F PHE 670": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 751": "OE1" <-> "OE2" Residue "F GLU 819": "OE1" <-> "OE2" Residue "F GLU 866": "OE1" <-> "OE2" Residue "F GLU 886": "OE1" <-> "OE2" Residue "F GLU 906": "OE1" <-> "OE2" Residue "F GLU 950": "OE1" <-> "OE2" Residue "F GLU 1011": "OE1" <-> "OE2" Residue "F GLU 1015": "OE1" <-> "OE2" Residue "F GLU 1034": "OE1" <-> "OE2" Residue "E GLU 161": "OE1" <-> "OE2" Residue "E GLU 234": "OE1" <-> "OE2" Residue "E GLU 350": "OE1" <-> "OE2" Residue "E GLU 356": "OE1" <-> "OE2" Residue "E GLU 415": "OE1" <-> "OE2" Residue "E GLU 1112": "OE1" <-> "OE2" Residue "E GLU 1213": "OE1" <-> "OE2" Residue "D GLU 12": "OE1" <-> "OE2" Residue "D GLU 15": "OE1" <-> "OE2" Residue "D GLU 83": "OE1" <-> "OE2" Residue "D GLU 84": "OE1" <-> "OE2" Residue "C GLU 74": "OE1" <-> "OE2" Residue "C GLU 136": "OE1" <-> "OE2" Residue "C GLU 179": "OE1" <-> "OE2" Residue "C GLU 194": "OE1" <-> "OE2" Residue "C GLU 280": "OE1" <-> "OE2" Residue "C GLU 331": "OE1" <-> "OE2" Residue "H GLU 12": "OE1" <-> "OE2" Residue "H GLU 15": "OE1" <-> "OE2" Residue "H GLU 83": "OE1" <-> "OE2" Residue "H GLU 84": "OE1" <-> "OE2" Residue "G GLU 74": "OE1" <-> "OE2" Residue "G GLU 136": "OE1" <-> "OE2" Residue "G GLU 179": "OE1" <-> "OE2" Residue "G GLU 194": "OE1" <-> "OE2" Residue "G GLU 280": "OE1" <-> "OE2" Residue "G GLU 331": "OE1" <-> "OE2" Residue "L GLU 12": "OE1" <-> "OE2" Residue "L GLU 15": "OE1" <-> "OE2" Residue "L ASP 65": "OD1" <-> "OD2" Residue "L PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 83": "OE1" <-> "OE2" Residue "L GLU 84": "OE1" <-> "OE2" Residue "K GLU 74": "OE1" <-> "OE2" Residue "K GLU 136": "OE1" <-> "OE2" Residue "K GLU 179": "OE1" <-> "OE2" Residue "K GLU 194": "OE1" <-> "OE2" Residue "K GLU 280": "OE1" <-> "OE2" Residue "K GLU 331": "OE1" <-> "OE2" Residue "P GLU 12": "OE1" <-> "OE2" Residue "P GLU 15": "OE1" <-> "OE2" Residue "P PHE 66": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 69": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 83": "OE1" <-> "OE2" Residue "P GLU 84": "OE1" <-> "OE2" Residue "O GLU 74": "OE1" <-> "OE2" Residue "O GLU 136": "OE1" <-> "OE2" Residue "O GLU 179": "OE1" <-> "OE2" Residue "O GLU 194": "OE1" <-> "OE2" Residue "O GLU 280": "OE1" <-> "OE2" Residue "O GLU 331": "OE1" <-> "OE2" Time to flip residues: 0.19s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 81428 Number of models: 1 Model: "" Number of chains: 24 Chain: "B" Number of atoms: 8342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1033, 8342 Classifications: {'peptide': 1033} Link IDs: {'PCIS': 2, 'PTRANS': 49, 'TRANS': 981} Chain breaks: 1 Chain: "M" Number of atoms: 7801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 986, 7801 Classifications: {'peptide': 986} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 4, 'PTRANS': 39, 'TRANS': 942} Chain breaks: 4 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "A" Number of atoms: 7801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 986, 7801 Classifications: {'peptide': 986} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 4, 'PTRANS': 39, 'TRANS': 942} Chain breaks: 4 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "N" Number of atoms: 8342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1033, 8342 Classifications: {'peptide': 1033} Link IDs: {'PCIS': 3, 'PTRANS': 48, 'TRANS': 981} Chain breaks: 1 Chain: "J" Number of atoms: 8342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1033, 8342 Classifications: {'peptide': 1033} Link IDs: {'PCIS': 3, 'PTRANS': 48, 'TRANS': 981} Chain breaks: 1 Chain: "I" Number of atoms: 7801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 986, 7801 Classifications: {'peptide': 986} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 4, 'PTRANS': 39, 'TRANS': 942} Chain breaks: 4 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "F" Number of atoms: 8342 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1033, 8342 Classifications: {'peptide': 1033} Link IDs: {'PCIS': 3, 'PTRANS': 48, 'TRANS': 981} Chain breaks: 1 Chain: "E" Number of atoms: 7801 Number of conformers: 1 Conformer: "" Number of residues, atoms: 986, 7801 Classifications: {'peptide': 986} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 4, 'PTRANS': 39, 'TRANS': 942} Chain breaks: 4 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "D" Number of atoms: 1143 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1143 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 2, 'TRANS': 142} Chain: "C" Number of atoms: 3041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 3041 Classifications: {'peptide': 371} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 351} Chain: "H" Number of atoms: 1143 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1143 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 2, 'TRANS': 142} Chain: "G" Number of atoms: 3041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 3041 Classifications: {'peptide': 371} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 351} Chain: "L" Number of atoms: 1143 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1143 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 2, 'TRANS': 142} Chain: "K" Number of atoms: 3041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 3041 Classifications: {'peptide': 371} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 351} Chain: "P" Number of atoms: 1143 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1143 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 2, 'TRANS': 142} Chain: "O" Number of atoms: 3041 Number of conformers: 1 Conformer: "" Number of residues, atoms: 371, 3041 Classifications: {'peptide': 371} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 351} Chain: "B" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 15 Unusual residues: {'FAR': 1} Classifications: {'undetermined': 1} Chain: "M" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 15 Unusual residues: {'FAR': 1} Classifications: {'undetermined': 1} Chain: "A" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 15 Unusual residues: {'FAR': 1} Classifications: {'undetermined': 1} Chain: "N" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 15 Unusual residues: {'FAR': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 15 Unusual residues: {'FAR': 1} Classifications: {'undetermined': 1} Chain: "I" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 15 Unusual residues: {'FAR': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 15 Unusual residues: {'FAR': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 15 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 15 Unusual residues: {'FAR': 1} Classifications: {'undetermined': 1} Time building chain proxies: 31.49, per 1000 atoms: 0.39 Number of scatterers: 81428 At special positions: 0 Unit cell: (177.62, 217.21, 319.93, 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 428 16.00 O 15208 8.00 N 13808 7.00 C 51984 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=14, symmetry=0 Number of additional bonds: simple=14, symmetry=0 Coordination: Other bonds: Time building additional restraints: 27.27 Conformation dependent library (CDL) restraints added in 11.7 seconds 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 19040 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 474 helices and 60 sheets defined 50.1% alpha, 4.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 17.62 Creating SS restraints... Processing helix chain 'B' and resid 45 through 59 removed outlier: 3.693A pdb=" N TYR B 52 " --> pdb=" O LYS B 48 " (cutoff:3.500A) Processing helix chain 'B' and resid 61 through 63 No H-bonds generated for 'chain 'B' and resid 61 through 63' Processing helix chain 'B' and resid 84 through 103 removed outlier: 4.347A pdb=" N ARG B 103 " --> pdb=" O LEU B 99 " (cutoff:3.500A) Processing helix chain 'B' and resid 110 through 130 Processing helix chain 'B' and resid 133 through 141 Processing helix chain 'B' and resid 172 through 187 Processing helix chain 'B' and resid 196 through 214 removed outlier: 3.973A pdb=" N ARG B 211 " --> pdb=" O PHE B 207 " (cutoff:3.500A) removed outlier: 4.356A pdb=" N VAL B 212 " --> pdb=" O CYS B 208 " (cutoff:3.500A) removed outlier: 5.268A pdb=" N TYR B 213 " --> pdb=" O VAL B 209 " (cutoff:3.500A) removed outlier: 6.215A pdb=" N ARG B 214 " --> pdb=" O GLU B 210 " (cutoff:3.500A) Processing helix chain 'B' and resid 236 through 249 Processing helix chain 'B' and resid 261 through 263 No H-bonds generated for 'chain 'B' and resid 261 through 263' Processing helix chain 'B' and resid 269 through 282 Processing helix chain 'B' and resid 294 through 300 Proline residue: B 298 - end of helix Processing helix chain 'B' and resid 310 through 324 Processing helix chain 'B' and resid 354 through 358 Processing helix chain 'B' and resid 366 through 379 Processing helix chain 'B' and resid 382 through 395 Proline residue: B 394 - end of helix Processing helix chain 'B' and resid 417 through 422 Processing helix chain 'B' and resid 442 through 455 Processing helix chain 'B' and resid 504 through 513 removed outlier: 4.068A pdb=" N TYR B 513 " --> pdb=" O PHE B 509 " (cutoff:3.500A) Processing helix chain 'B' and resid 531 through 540 removed outlier: 4.386A pdb=" N GLN B 540 " --> pdb=" O LYS B 536 " (cutoff:3.500A) Processing helix chain 'B' and resid 559 through 563 Processing helix chain 'B' and resid 578 through 580 No H-bonds generated for 'chain 'B' and resid 578 through 580' Processing helix chain 'B' and resid 591 through 608 Processing helix chain 'B' and resid 628 through 643 removed outlier: 3.611A pdb=" N ASN B 632 " --> pdb=" O SER B 629 " (cutoff:3.500A) Proline residue: B 633 - end of helix Processing helix chain 'B' and resid 658 through 660 No H-bonds generated for 'chain 'B' and resid 658 through 660' Processing helix chain 'B' and resid 669 through 673 removed outlier: 4.157A pdb=" N ILE B 673 " --> pdb=" O PHE B 670 " (cutoff:3.500A) Processing helix chain 'B' and resid 716 through 720 Processing helix chain 'B' and resid 725 through 733 Processing helix chain 'B' and resid 737 through 750 Processing helix chain 'B' and resid 762 through 776 Processing helix chain 'B' and resid 779 through 788 removed outlier: 3.691A pdb=" N ALA B 786 " --> pdb=" O VAL B 782 " (cutoff:3.500A) Processing helix chain 'B' and resid 795 through 806 removed outlier: 3.659A pdb=" N HIS B 806 " --> pdb=" O THR B 802 " (cutoff:3.500A) Processing helix chain 'B' and resid 828 through 836 removed outlier: 3.505A pdb=" N TYR B 836 " --> pdb=" O GLN B 832 " (cutoff:3.500A) Processing helix chain 'B' and resid 844 through 863 removed outlier: 3.840A pdb=" N ILE B 861 " --> pdb=" O GLY B 858 " (cutoff:3.500A) Processing helix chain 'B' and resid 865 through 868 Processing helix chain 'B' and resid 876 through 891 Processing helix chain 'B' and resid 904 through 915 Processing helix chain 'B' and resid 924 through 933 removed outlier: 3.613A pdb=" N GLN B 929 " --> pdb=" O LEU B 925 " (cutoff:3.500A) Processing helix chain 'B' and resid 941 through 951 Processing helix chain 'B' and resid 965 through 971 removed outlier: 3.641A pdb=" N SER B 970 " --> pdb=" O GLN B 966 " (cutoff:3.500A) Processing helix chain 'B' and resid 978 through 988 Processing helix chain 'B' and resid 993 through 1012 Processing helix chain 'B' and resid 1024 through 1042 removed outlier: 3.924A pdb=" N SER B1040 " --> pdb=" O GLN B1036 " (cutoff:3.500A) removed outlier: 4.292A pdb=" N ARG B1041 " --> pdb=" O LYS B1037 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N LEU B1042 " --> pdb=" O ASP B1038 " (cutoff:3.500A) Processing helix chain 'B' and resid 1052 through 1056 Processing helix chain 'B' and resid 1065 through 1079 removed outlier: 4.086A pdb=" N GLU B1079 " --> pdb=" O ASN B1075 " (cutoff:3.500A) Processing helix chain 'M' and resid 6 through 21 removed outlier: 3.695A pdb=" N GLY M 13 " --> pdb=" O VAL M 9 " (cutoff:3.500A) Processing helix chain 'M' and resid 44 through 50 Processing helix chain 'M' and resid 52 through 64 removed outlier: 4.493A pdb=" N ASN M 64 " --> pdb=" O ALA M 60 " (cutoff:3.500A) Processing helix chain 'M' and resid 68 through 104 removed outlier: 3.539A pdb=" N ALA M 74 " --> pdb=" O ASP M 70 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N GLN M 95 " --> pdb=" O CYS M 91 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N VAL M 96 " --> pdb=" O MET M 92 " (cutoff:3.500A) removed outlier: 6.140A pdb=" N ASP M 97 " --> pdb=" O ILE M 93 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N LYS M 98 " --> pdb=" O ARG M 94 " (cutoff:3.500A) removed outlier: 3.919A pdb=" N TYR M 104 " --> pdb=" O GLU M 100 " (cutoff:3.500A) Processing helix chain 'M' and resid 108 through 110 No H-bonds generated for 'chain 'M' and resid 108 through 110' Processing helix chain 'M' and resid 135 through 150 Processing helix chain 'M' and resid 159 through 177 removed outlier: 3.549A pdb=" N PHE M 170 " --> pdb=" O GLN M 166 " (cutoff:3.500A) removed outlier: 4.412A pdb=" N ALA M 174 " --> pdb=" O PHE M 170 " (cutoff:3.500A) removed outlier: 5.401A pdb=" N ALA M 175 " --> pdb=" O TYR M 171 " (cutoff:3.500A) removed outlier: 5.547A pdb=" N TYR M 176 " --> pdb=" O ILE M 172 " (cutoff:3.500A) removed outlier: 5.717A pdb=" N LYS M 177 " --> pdb=" O GLU M 173 " (cutoff:3.500A) Processing helix chain 'M' and resid 199 through 211 Processing helix chain 'M' and resid 224 through 226 No H-bonds generated for 'chain 'M' and resid 224 through 226' Processing helix chain 'M' and resid 232 through 245 Processing helix chain 'M' and resid 257 through 263 removed outlier: 4.098A pdb=" N VAL M 263 " --> pdb=" O LEU M 260 " (cutoff:3.500A) Processing helix chain 'M' and resid 273 through 286 Processing helix chain 'M' and resid 315 through 321 removed outlier: 3.622A pdb=" N LYS M 319 " --> pdb=" O ALA M 316 " (cutoff:3.500A) Processing helix chain 'M' and resid 329 through 342 removed outlier: 3.596A pdb=" N SER M 342 " --> pdb=" O GLY M 339 " (cutoff:3.500A) Processing helix chain 'M' and resid 347 through 356 removed outlier: 3.910A pdb=" N LYS M 352 " --> pdb=" O VAL M 348 " (cutoff:3.500A) Processing helix chain 'M' and resid 377 through 385 removed outlier: 3.674A pdb=" N VAL M 380 " --> pdb=" O PRO M 377 " (cutoff:3.500A) removed outlier: 4.297A pdb=" N ASP M 381 " --> pdb=" O ASP M 378 " (cutoff:3.500A) Processing helix chain 'M' and resid 401 through 414 removed outlier: 3.650A pdb=" N LEU M 406 " --> pdb=" O TRP M 402 " (cutoff:3.500A) Processing helix chain 'M' and resid 420 through 423 No H-bonds generated for 'chain 'M' and resid 420 through 423' Processing helix chain 'M' and resid 428 through 432 removed outlier: 4.451A pdb=" N THR M 432 " --> pdb=" O ARG M 429 " (cutoff:3.500A) Processing helix chain 'M' and resid 449 through 457 removed outlier: 3.781A pdb=" N ILE M 454 " --> pdb=" O GLU M 450 " (cutoff:3.500A) Processing helix chain 'M' and resid 476 through 485 removed outlier: 3.539A pdb=" N SER M 484 " --> pdb=" O SER M 480 " (cutoff:3.500A) removed outlier: 4.218A pdb=" N SER M 485 " --> pdb=" O HIS M 481 " (cutoff:3.500A) Processing helix chain 'M' and resid 504 through 507 No H-bonds generated for 'chain 'M' and resid 504 through 507' Processing helix chain 'M' and resid 523 through 525 No H-bonds generated for 'chain 'M' and resid 523 through 525' Processing helix chain 'M' and resid 536 through 553 removed outlier: 3.500A pdb=" N VAL M 540 " --> pdb=" O ASN M 536 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N SER M 552 " --> pdb=" O SER M 548 " (cutoff:3.500A) Processing helix chain 'M' and resid 568 through 570 No H-bonds generated for 'chain 'M' and resid 568 through 570' Processing helix chain 'M' and resid 580 through 590 Processing helix chain 'M' and resid 617 through 619 No H-bonds generated for 'chain 'M' and resid 617 through 619' Processing helix chain 'M' and resid 660 through 668 Processing helix chain 'M' and resid 780 through 789 removed outlier: 3.762A pdb=" N TYR M 784 " --> pdb=" O ALA M 780 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N MET M 785 " --> pdb=" O ASP M 781 " (cutoff:3.500A) Processing helix chain 'M' and resid 810 through 820 removed outlier: 3.641A pdb=" N LYS M 816 " --> pdb=" O GLU M 812 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N VAL M 817 " --> pdb=" O LEU M 813 " (cutoff:3.500A) Processing helix chain 'M' and resid 823 through 832 Processing helix chain 'M' and resid 840 through 850 removed outlier: 3.598A pdb=" N HIS M 850 " --> pdb=" O ASP M 846 " (cutoff:3.500A) Processing helix chain 'M' and resid 873 through 883 Processing helix chain 'M' and resid 888 through 907 Processing helix chain 'M' and resid 909 through 912 removed outlier: 3.626A pdb=" N PHE M 912 " --> pdb=" O PRO M 909 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 909 through 912' Processing helix chain 'M' and resid 920 through 933 removed outlier: 3.761A pdb=" N GLN M 925 " --> pdb=" O GLY M 921 " (cutoff:3.500A) removed outlier: 3.554A pdb=" N GLU M 930 " --> pdb=" O VAL M 926 " (cutoff:3.500A) Processing helix chain 'M' and resid 939 through 948 removed outlier: 3.551A pdb=" N ASN M 948 " --> pdb=" O GLU M 944 " (cutoff:3.500A) Processing helix chain 'M' and resid 951 through 962 Processing helix chain 'M' and resid 1053 through 1058 Processing helix chain 'M' and resid 1071 through 1081 removed outlier: 3.917A pdb=" N TRP M1076 " --> pdb=" O TYR M1072 " (cutoff:3.500A) removed outlier: 4.241A pdb=" N LYS M1077 " --> pdb=" O GLN M1073 " (cutoff:3.500A) removed outlier: 3.731A pdb=" N LYS M1081 " --> pdb=" O LYS M1077 " (cutoff:3.500A) Processing helix chain 'M' and resid 1094 through 1099 removed outlier: 3.606A pdb=" N ARG M1098 " --> pdb=" O SER M1095 " (cutoff:3.500A) Processing helix chain 'M' and resid 1105 through 1117 removed outlier: 3.824A pdb=" N ARG M1117 " --> pdb=" O SER M1113 " (cutoff:3.500A) Processing helix chain 'M' and resid 1121 through 1140 removed outlier: 3.706A pdb=" N ILE M1140 " --> pdb=" O MET M1136 " (cutoff:3.500A) Processing helix chain 'M' and resid 1151 through 1169 removed outlier: 3.878A pdb=" N VAL M1155 " --> pdb=" O VAL M1151 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N GLN M1166 " --> pdb=" O PHE M1162 " (cutoff:3.500A) Processing helix chain 'M' and resid 1186 through 1190 Processing helix chain 'M' and resid 1199 through 1214 removed outlier: 4.695A pdb=" N ALA M1208 " --> pdb=" O SER M1204 " (cutoff:3.500A) removed outlier: 3.970A pdb=" N THR M1209 " --> pdb=" O LYS M1205 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N TYR M1210 " --> pdb=" O ALA M1206 " (cutoff:3.500A) removed outlier: 4.755A pdb=" N VAL M1211 " --> pdb=" O ALA M1207 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N GLU M1213 " --> pdb=" O THR M1209 " (cutoff:3.500A) Processing helix chain 'A' and resid 6 through 21 Processing helix chain 'A' and resid 23 through 25 No H-bonds generated for 'chain 'A' and resid 23 through 25' Processing helix chain 'A' and resid 44 through 50 Processing helix chain 'A' and resid 52 through 64 removed outlier: 3.735A pdb=" N ASN A 64 " --> pdb=" O ALA A 60 " (cutoff:3.500A) Processing helix chain 'A' and resid 68 through 104 removed outlier: 3.938A pdb=" N GLN A 95 " --> pdb=" O CYS A 91 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL A 96 " --> pdb=" O MET A 92 " (cutoff:3.500A) removed outlier: 6.027A pdb=" N ASP A 97 " --> pdb=" O ILE A 93 " (cutoff:3.500A) removed outlier: 6.867A pdb=" N LYS A 98 " --> pdb=" O ARG A 94 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N TYR A 104 " --> pdb=" O GLU A 100 " (cutoff:3.500A) Processing helix chain 'A' and resid 137 through 150 Processing helix chain 'A' and resid 159 through 175 removed outlier: 4.439A pdb=" N ALA A 174 " --> pdb=" O PHE A 170 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N ALA A 175 " --> pdb=" O TYR A 171 " (cutoff:3.500A) Processing helix chain 'A' and resid 199 through 211 Processing helix chain 'A' and resid 224 through 226 No H-bonds generated for 'chain 'A' and resid 224 through 226' Processing helix chain 'A' and resid 232 through 245 Processing helix chain 'A' and resid 257 through 263 removed outlier: 4.046A pdb=" N VAL A 263 " --> pdb=" O LEU A 260 " (cutoff:3.500A) Processing helix chain 'A' and resid 273 through 286 Processing helix chain 'A' and resid 316 through 321 removed outlier: 3.538A pdb=" N LYS A 319 " --> pdb=" O ALA A 316 " (cutoff:3.500A) Processing helix chain 'A' and resid 329 through 342 removed outlier: 3.522A pdb=" N PHE A 341 " --> pdb=" O ASP A 338 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N SER A 342 " --> pdb=" O GLY A 339 " (cutoff:3.500A) Processing helix chain 'A' and resid 345 through 355 removed outlier: 3.893A pdb=" N LYS A 352 " --> pdb=" O VAL A 348 " (cutoff:3.500A) Processing helix chain 'A' and resid 377 through 385 removed outlier: 3.757A pdb=" N VAL A 380 " --> pdb=" O PRO A 377 " (cutoff:3.500A) removed outlier: 4.372A pdb=" N ASP A 381 " --> pdb=" O ASP A 378 " (cutoff:3.500A) Processing helix chain 'A' and resid 401 through 414 Processing helix chain 'A' and resid 420 through 423 No H-bonds generated for 'chain 'A' and resid 420 through 423' Processing helix chain 'A' and resid 428 through 431 Processing helix chain 'A' and resid 449 through 457 Processing helix chain 'A' and resid 476 through 485 removed outlier: 3.538A pdb=" N SER A 484 " --> pdb=" O SER A 480 " (cutoff:3.500A) removed outlier: 4.136A pdb=" N SER A 485 " --> pdb=" O HIS A 481 " (cutoff:3.500A) Processing helix chain 'A' and resid 504 through 507 No H-bonds generated for 'chain 'A' and resid 504 through 507' Processing helix chain 'A' and resid 523 through 525 No H-bonds generated for 'chain 'A' and resid 523 through 525' Processing helix chain 'A' and resid 531 through 533 No H-bonds generated for 'chain 'A' and resid 531 through 533' Processing helix chain 'A' and resid 536 through 553 Processing helix chain 'A' and resid 580 through 591 Processing helix chain 'A' and resid 617 through 619 No H-bonds generated for 'chain 'A' and resid 617 through 619' Processing helix chain 'A' and resid 660 through 668 Processing helix chain 'A' and resid 780 through 788 Processing helix chain 'A' and resid 810 through 820 Processing helix chain 'A' and resid 823 through 832 Processing helix chain 'A' and resid 840 through 850 removed outlier: 3.782A pdb=" N HIS A 850 " --> pdb=" O ASP A 846 " (cutoff:3.500A) Processing helix chain 'A' and resid 873 through 884 Processing helix chain 'A' and resid 888 through 907 Processing helix chain 'A' and resid 909 through 912 Processing helix chain 'A' and resid 920 through 933 Processing helix chain 'A' and resid 939 through 948 Processing helix chain 'A' and resid 951 through 963 Processing helix chain 'A' and resid 1053 through 1058 Processing helix chain 'A' and resid 1071 through 1081 removed outlier: 3.833A pdb=" N TRP A1076 " --> pdb=" O TYR A1072 " (cutoff:3.500A) removed outlier: 3.790A pdb=" N LYS A1077 " --> pdb=" O GLN A1073 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N LYS A1081 " --> pdb=" O LYS A1077 " (cutoff:3.500A) Processing helix chain 'A' and resid 1094 through 1099 Processing helix chain 'A' and resid 1105 through 1115 Processing helix chain 'A' and resid 1122 through 1140 Processing helix chain 'A' and resid 1151 through 1169 Processing helix chain 'A' and resid 1186 through 1190 Processing helix chain 'A' and resid 1199 through 1214 removed outlier: 3.749A pdb=" N SER A1204 " --> pdb=" O MET A1200 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N ALA A1208 " --> pdb=" O SER A1204 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N THR A1209 " --> pdb=" O LYS A1205 " (cutoff:3.500A) removed outlier: 4.846A pdb=" N VAL A1211 " --> pdb=" O ALA A1207 " (cutoff:3.500A) removed outlier: 4.214A pdb=" N GLU A1213 " --> pdb=" O THR A1209 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N PHE A1214 " --> pdb=" O TYR A1210 " (cutoff:3.500A) Processing helix chain 'N' and resid 45 through 59 removed outlier: 3.602A pdb=" N TYR N 52 " --> pdb=" O LYS N 48 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ILE N 55 " --> pdb=" O HIS N 51 " (cutoff:3.500A) Processing helix chain 'N' and resid 61 through 63 No H-bonds generated for 'chain 'N' and resid 61 through 63' Processing helix chain 'N' and resid 84 through 103 removed outlier: 4.028A pdb=" N ARG N 103 " --> pdb=" O LEU N 99 " (cutoff:3.500A) Processing helix chain 'N' and resid 110 through 141 removed outlier: 5.520A pdb=" N ASP N 134 " --> pdb=" O MET N 130 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N LYS N 135 " --> pdb=" O ARG N 131 " (cutoff:3.500A) Processing helix chain 'N' and resid 172 through 188 Processing helix chain 'N' and resid 196 through 214 removed outlier: 3.844A pdb=" N ARG N 211 " --> pdb=" O PHE N 207 " (cutoff:3.500A) removed outlier: 4.425A pdb=" N VAL N 212 " --> pdb=" O CYS N 208 " (cutoff:3.500A) removed outlier: 5.114A pdb=" N TYR N 213 " --> pdb=" O VAL N 209 " (cutoff:3.500A) removed outlier: 6.182A pdb=" N ARG N 214 " --> pdb=" O GLU N 210 " (cutoff:3.500A) Processing helix chain 'N' and resid 236 through 249 Processing helix chain 'N' and resid 269 through 282 Processing helix chain 'N' and resid 294 through 300 Proline residue: N 298 - end of helix Processing helix chain 'N' and resid 310 through 324 removed outlier: 3.525A pdb=" N VAL N 320 " --> pdb=" O THR N 316 " (cutoff:3.500A) Processing helix chain 'N' and resid 356 through 358 No H-bonds generated for 'chain 'N' and resid 356 through 358' Processing helix chain 'N' and resid 366 through 379 Processing helix chain 'N' and resid 382 through 395 Proline residue: N 394 - end of helix Processing helix chain 'N' and resid 414 through 422 removed outlier: 3.777A pdb=" N VAL N 417 " --> pdb=" O ALA N 414 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N GLU N 418 " --> pdb=" O ASP N 415 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N TYR N 419 " --> pdb=" O PHE N 416 " (cutoff:3.500A) Processing helix chain 'N' and resid 442 through 455 Processing helix chain 'N' and resid 504 through 513 removed outlier: 3.818A pdb=" N TYR N 513 " --> pdb=" O PHE N 509 " (cutoff:3.500A) Processing helix chain 'N' and resid 531 through 540 removed outlier: 4.634A pdb=" N GLN N 540 " --> pdb=" O LYS N 536 " (cutoff:3.500A) Processing helix chain 'N' and resid 559 through 563 Processing helix chain 'N' and resid 578 through 580 No H-bonds generated for 'chain 'N' and resid 578 through 580' Processing helix chain 'N' and resid 591 through 608 Processing helix chain 'N' and resid 623 through 626 No H-bonds generated for 'chain 'N' and resid 623 through 626' Processing helix chain 'N' and resid 628 through 643 removed outlier: 3.518A pdb=" N PHE N 631 " --> pdb=" O GLY N 628 " (cutoff:3.500A) Proline residue: N 633 - end of helix removed outlier: 3.597A pdb=" N ASP N 636 " --> pdb=" O PRO N 633 " (cutoff:3.500A) Processing helix chain 'N' and resid 658 through 660 No H-bonds generated for 'chain 'N' and resid 658 through 660' Processing helix chain 'N' and resid 669 through 673 removed outlier: 3.743A pdb=" N ILE N 673 " --> pdb=" O PHE N 670 " (cutoff:3.500A) Processing helix chain 'N' and resid 716 through 720 Processing helix chain 'N' and resid 725 through 733 Processing helix chain 'N' and resid 737 through 750 removed outlier: 3.933A pdb=" N GLY N 745 " --> pdb=" O ALA N 741 " (cutoff:3.500A) Processing helix chain 'N' and resid 762 through 776 removed outlier: 3.572A pdb=" N GLU N 767 " --> pdb=" O SER N 763 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N SER N 775 " --> pdb=" O ARG N 771 " (cutoff:3.500A) Processing helix chain 'N' and resid 779 through 787 Processing helix chain 'N' and resid 795 through 806 removed outlier: 3.649A pdb=" N HIS N 806 " --> pdb=" O THR N 802 " (cutoff:3.500A) Processing helix chain 'N' and resid 828 through 836 Processing helix chain 'N' and resid 844 through 863 removed outlier: 3.655A pdb=" N LEU N 853 " --> pdb=" O GLN N 850 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N VAL N 854 " --> pdb=" O GLN N 851 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N ILE N 855 " --> pdb=" O GLU N 852 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N ILE N 857 " --> pdb=" O VAL N 854 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N ILE N 861 " --> pdb=" O GLY N 858 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N SER N 862 " --> pdb=" O TRP N 859 " (cutoff:3.500A) Processing helix chain 'N' and resid 865 through 868 removed outlier: 3.557A pdb=" N PHE N 868 " --> pdb=" O PRO N 865 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 865 through 868' Processing helix chain 'N' and resid 876 through 891 Processing helix chain 'N' and resid 904 through 915 Processing helix chain 'N' and resid 924 through 933 Processing helix chain 'N' and resid 941 through 951 removed outlier: 3.703A pdb=" N TRP N 946 " --> pdb=" O TYR N 942 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG N 951 " --> pdb=" O GLN N 947 " (cutoff:3.500A) Processing helix chain 'N' and resid 968 through 971 No H-bonds generated for 'chain 'N' and resid 968 through 971' Processing helix chain 'N' and resid 977 through 989 removed outlier: 3.857A pdb=" N GLU N 984 " --> pdb=" O SER N 980 " (cutoff:3.500A) removed outlier: 4.817A pdb=" N ASN N 989 " --> pdb=" O ASP N 985 " (cutoff:3.500A) Processing helix chain 'N' and resid 993 through 1012 Processing helix chain 'N' and resid 1024 through 1042 removed outlier: 3.668A pdb=" N GLU N1034 " --> pdb=" O GLU N1030 " (cutoff:3.500A) removed outlier: 3.538A pdb=" N PHE N1035 " --> pdb=" O ALA N1031 " (cutoff:3.500A) Processing helix chain 'N' and resid 1052 through 1056 Processing helix chain 'N' and resid 1065 through 1077 Processing helix chain 'J' and resid 45 through 59 removed outlier: 3.579A pdb=" N TYR J 52 " --> pdb=" O LYS J 48 " (cutoff:3.500A) Processing helix chain 'J' and resid 84 through 103 removed outlier: 4.077A pdb=" N ARG J 103 " --> pdb=" O LEU J 99 " (cutoff:3.500A) Processing helix chain 'J' and resid 110 through 141 removed outlier: 3.520A pdb=" N GLN J 132 " --> pdb=" O CYS J 128 " (cutoff:3.500A) removed outlier: 5.341A pdb=" N ASP J 134 " --> pdb=" O MET J 130 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N LYS J 135 " --> pdb=" O ARG J 131 " (cutoff:3.500A) Processing helix chain 'J' and resid 145 through 147 No H-bonds generated for 'chain 'J' and resid 145 through 147' Processing helix chain 'J' and resid 172 through 188 Processing helix chain 'J' and resid 196 through 214 removed outlier: 3.646A pdb=" N ARG J 211 " --> pdb=" O PHE J 207 " (cutoff:3.500A) removed outlier: 4.185A pdb=" N VAL J 212 " --> pdb=" O CYS J 208 " (cutoff:3.500A) removed outlier: 5.264A pdb=" N TYR J 213 " --> pdb=" O VAL J 209 " (cutoff:3.500A) removed outlier: 6.321A pdb=" N ARG J 214 " --> pdb=" O GLU J 210 " (cutoff:3.500A) Processing helix chain 'J' and resid 236 through 249 Processing helix chain 'J' and resid 261 through 263 No H-bonds generated for 'chain 'J' and resid 261 through 263' Processing helix chain 'J' and resid 269 through 282 Processing helix chain 'J' and resid 294 through 300 Proline residue: J 298 - end of helix Processing helix chain 'J' and resid 310 through 324 Processing helix chain 'J' and resid 355 through 358 removed outlier: 3.504A pdb=" N PHE J 358 " --> pdb=" O ILE J 355 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 355 through 358' Processing helix chain 'J' and resid 366 through 379 Processing helix chain 'J' and resid 382 through 395 Proline residue: J 394 - end of helix Processing helix chain 'J' and resid 417 through 422 Processing helix chain 'J' and resid 442 through 455 Processing helix chain 'J' and resid 461 through 464 No H-bonds generated for 'chain 'J' and resid 461 through 464' Processing helix chain 'J' and resid 504 through 513 removed outlier: 3.626A pdb=" N TYR J 513 " --> pdb=" O PHE J 509 " (cutoff:3.500A) Processing helix chain 'J' and resid 520 through 522 No H-bonds generated for 'chain 'J' and resid 520 through 522' Processing helix chain 'J' and resid 531 through 540 removed outlier: 4.388A pdb=" N GLN J 540 " --> pdb=" O LYS J 536 " (cutoff:3.500A) Processing helix chain 'J' and resid 559 through 562 No H-bonds generated for 'chain 'J' and resid 559 through 562' Processing helix chain 'J' and resid 578 through 580 No H-bonds generated for 'chain 'J' and resid 578 through 580' Processing helix chain 'J' and resid 587 through 589 No H-bonds generated for 'chain 'J' and resid 587 through 589' Processing helix chain 'J' and resid 591 through 608 Processing helix chain 'J' and resid 628 through 643 Proline residue: J 633 - end of helix Processing helix chain 'J' and resid 658 through 660 No H-bonds generated for 'chain 'J' and resid 658 through 660' Processing helix chain 'J' and resid 669 through 673 removed outlier: 3.805A pdb=" N ILE J 673 " --> pdb=" O PHE J 670 " (cutoff:3.500A) Processing helix chain 'J' and resid 716 through 720 Processing helix chain 'J' and resid 727 through 733 removed outlier: 3.752A pdb=" N ASN J 732 " --> pdb=" O LEU J 728 " (cutoff:3.500A) Processing helix chain 'J' and resid 737 through 750 Processing helix chain 'J' and resid 762 through 776 Processing helix chain 'J' and resid 779 through 788 removed outlier: 3.769A pdb=" N ALA J 786 " --> pdb=" O VAL J 782 " (cutoff:3.500A) Processing helix chain 'J' and resid 795 through 805 Processing helix chain 'J' and resid 828 through 836 Processing helix chain 'J' and resid 844 through 863 removed outlier: 3.601A pdb=" N VAL J 848 " --> pdb=" O GLU J 844 " (cutoff:3.500A) Processing helix chain 'J' and resid 865 through 867 No H-bonds generated for 'chain 'J' and resid 865 through 867' Processing helix chain 'J' and resid 876 through 891 Processing helix chain 'J' and resid 904 through 914 Processing helix chain 'J' and resid 924 through 934 Processing helix chain 'J' and resid 941 through 951 Processing helix chain 'J' and resid 968 through 971 No H-bonds generated for 'chain 'J' and resid 968 through 971' Processing helix chain 'J' and resid 977 through 988 Processing helix chain 'J' and resid 993 through 1012 Processing helix chain 'J' and resid 1024 through 1043 Processing helix chain 'J' and resid 1051 through 1056 Processing helix chain 'J' and resid 1065 through 1079 removed outlier: 4.193A pdb=" N GLU J1079 " --> pdb=" O ASN J1075 " (cutoff:3.500A) Processing helix chain 'I' and resid 6 through 21 Processing helix chain 'I' and resid 23 through 25 No H-bonds generated for 'chain 'I' and resid 23 through 25' Processing helix chain 'I' and resid 44 through 50 Processing helix chain 'I' and resid 52 through 64 removed outlier: 3.896A pdb=" N ASN I 64 " --> pdb=" O ALA I 60 " (cutoff:3.500A) Processing helix chain 'I' and resid 68 through 104 removed outlier: 3.654A pdb=" N GLN I 95 " --> pdb=" O CYS I 91 " (cutoff:3.500A) removed outlier: 5.836A pdb=" N ASP I 97 " --> pdb=" O ILE I 93 " (cutoff:3.500A) removed outlier: 6.433A pdb=" N LYS I 98 " --> pdb=" O ARG I 94 " (cutoff:3.500A) removed outlier: 4.175A pdb=" N TYR I 104 " --> pdb=" O GLU I 100 " (cutoff:3.500A) Processing helix chain 'I' and resid 108 through 110 No H-bonds generated for 'chain 'I' and resid 108 through 110' Processing helix chain 'I' and resid 135 through 151 Processing helix chain 'I' and resid 159 through 177 removed outlier: 4.318A pdb=" N ALA I 174 " --> pdb=" O PHE I 170 " (cutoff:3.500A) removed outlier: 5.328A pdb=" N ALA I 175 " --> pdb=" O TYR I 171 " (cutoff:3.500A) removed outlier: 5.575A pdb=" N TYR I 176 " --> pdb=" O ILE I 172 " (cutoff:3.500A) removed outlier: 5.778A pdb=" N LYS I 177 " --> pdb=" O GLU I 173 " (cutoff:3.500A) Processing helix chain 'I' and resid 199 through 211 Processing helix chain 'I' and resid 224 through 226 No H-bonds generated for 'chain 'I' and resid 224 through 226' Processing helix chain 'I' and resid 232 through 245 removed outlier: 3.694A pdb=" N GLN I 239 " --> pdb=" O VAL I 235 " (cutoff:3.500A) Processing helix chain 'I' and resid 257 through 263 removed outlier: 4.169A pdb=" N VAL I 263 " --> pdb=" O LEU I 260 " (cutoff:3.500A) Processing helix chain 'I' and resid 273 through 286 removed outlier: 3.611A pdb=" N ILE I 284 " --> pdb=" O LYS I 280 " (cutoff:3.500A) Processing helix chain 'I' and resid 315 through 321 removed outlier: 3.690A pdb=" N LEU I 318 " --> pdb=" O PRO I 315 " (cutoff:3.500A) Processing helix chain 'I' and resid 329 through 342 removed outlier: 3.707A pdb=" N ILE I 336 " --> pdb=" O TRP I 332 " (cutoff:3.500A) Processing helix chain 'I' and resid 345 through 356 removed outlier: 3.539A pdb=" N LYS I 352 " --> pdb=" O VAL I 348 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU I 353 " --> pdb=" O GLN I 349 " (cutoff:3.500A) Processing helix chain 'I' and resid 378 through 385 removed outlier: 4.378A pdb=" N ASP I 381 " --> pdb=" O ASP I 378 " (cutoff:3.500A) Processing helix chain 'I' and resid 401 through 414 Processing helix chain 'I' and resid 420 through 423 No H-bonds generated for 'chain 'I' and resid 420 through 423' Processing helix chain 'I' and resid 428 through 432 removed outlier: 4.274A pdb=" N THR I 432 " --> pdb=" O ARG I 429 " (cutoff:3.500A) Processing helix chain 'I' and resid 449 through 457 Processing helix chain 'I' and resid 476 through 485 removed outlier: 3.578A pdb=" N SER I 484 " --> pdb=" O SER I 480 " (cutoff:3.500A) removed outlier: 4.304A pdb=" N SER I 485 " --> pdb=" O HIS I 481 " (cutoff:3.500A) Processing helix chain 'I' and resid 504 through 507 No H-bonds generated for 'chain 'I' and resid 504 through 507' Processing helix chain 'I' and resid 523 through 525 No H-bonds generated for 'chain 'I' and resid 523 through 525' Processing helix chain 'I' and resid 536 through 553 removed outlier: 3.586A pdb=" N GLU I 541 " --> pdb=" O LYS I 537 " (cutoff:3.500A) removed outlier: 3.523A pdb=" N SER I 552 " --> pdb=" O SER I 548 " (cutoff:3.500A) Processing helix chain 'I' and resid 568 through 570 No H-bonds generated for 'chain 'I' and resid 568 through 570' Processing helix chain 'I' and resid 580 through 591 removed outlier: 3.599A pdb=" N ARG I 587 " --> pdb=" O LEU I 583 " (cutoff:3.500A) Processing helix chain 'I' and resid 606 through 608 No H-bonds generated for 'chain 'I' and resid 606 through 608' Processing helix chain 'I' and resid 617 through 619 No H-bonds generated for 'chain 'I' and resid 617 through 619' Processing helix chain 'I' and resid 660 through 668 Processing helix chain 'I' and resid 780 through 788 removed outlier: 3.933A pdb=" N TYR I 784 " --> pdb=" O ALA I 780 " (cutoff:3.500A) removed outlier: 4.171A pdb=" N MET I 785 " --> pdb=" O ASP I 781 " (cutoff:3.500A) Processing helix chain 'I' and resid 810 through 820 removed outlier: 4.065A pdb=" N VAL I 817 " --> pdb=" O LEU I 813 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLY I 818 " --> pdb=" O TYR I 814 " (cutoff:3.500A) removed outlier: 3.784A pdb=" N GLU I 819 " --> pdb=" O GLY I 815 " (cutoff:3.500A) Processing helix chain 'I' and resid 823 through 832 removed outlier: 3.878A pdb=" N TYR I 828 " --> pdb=" O GLY I 824 " (cutoff:3.500A) Processing helix chain 'I' and resid 840 through 850 removed outlier: 3.655A pdb=" N HIS I 850 " --> pdb=" O ASP I 846 " (cutoff:3.500A) Processing helix chain 'I' and resid 873 through 884 Processing helix chain 'I' and resid 888 through 907 removed outlier: 3.521A pdb=" N GLN I 895 " --> pdb=" O SER I 891 " (cutoff:3.500A) Processing helix chain 'I' and resid 909 through 912 removed outlier: 3.757A pdb=" N PHE I 912 " --> pdb=" O PRO I 909 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 909 through 912' Processing helix chain 'I' and resid 920 through 933 removed outlier: 4.761A pdb=" N GLN I 925 " --> pdb=" O GLY I 921 " (cutoff:3.500A) Processing helix chain 'I' and resid 939 through 948 removed outlier: 3.988A pdb=" N MET I 947 " --> pdb=" O THR I 943 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N ASN I 948 " --> pdb=" O GLU I 944 " (cutoff:3.500A) Processing helix chain 'I' and resid 951 through 963 Processing helix chain 'I' and resid 1055 through 1058 No H-bonds generated for 'chain 'I' and resid 1055 through 1058' Processing helix chain 'I' and resid 1071 through 1081 removed outlier: 3.945A pdb=" N TRP I1076 " --> pdb=" O TYR I1072 " (cutoff:3.500A) removed outlier: 3.852A pdb=" N LYS I1077 " --> pdb=" O GLN I1073 " (cutoff:3.500A) removed outlier: 3.723A pdb=" N LYS I1081 " --> pdb=" O LYS I1077 " (cutoff:3.500A) Processing helix chain 'I' and resid 1094 through 1099 removed outlier: 3.513A pdb=" N ARG I1098 " --> pdb=" O SER I1095 " (cutoff:3.500A) Processing helix chain 'I' and resid 1105 through 1115 removed outlier: 3.609A pdb=" N HIS I1110 " --> pdb=" O LYS I1106 " (cutoff:3.500A) Processing helix chain 'I' and resid 1121 through 1140 removed outlier: 3.699A pdb=" N GLN I1125 " --> pdb=" O PRO I1121 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LEU I1126 " --> pdb=" O GLU I1122 " (cutoff:3.500A) Processing helix chain 'I' and resid 1151 through 1169 removed outlier: 3.525A pdb=" N ASP I1160 " --> pdb=" O HIS I1156 " (cutoff:3.500A) Processing helix chain 'I' and resid 1186 through 1190 Processing helix chain 'I' and resid 1199 through 1214 removed outlier: 3.709A pdb=" N ALA I1208 " --> pdb=" O SER I1204 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N THR I1209 " --> pdb=" O LYS I1205 " (cutoff:3.500A) removed outlier: 4.617A pdb=" N VAL I1211 " --> pdb=" O ALA I1207 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N GLU I1213 " --> pdb=" O THR I1209 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N PHE I1214 " --> pdb=" O TYR I1210 " (cutoff:3.500A) Processing helix chain 'F' and resid 45 through 59 removed outlier: 3.739A pdb=" N ILE F 55 " --> pdb=" O HIS F 51 " (cutoff:3.500A) Processing helix chain 'F' and resid 84 through 103 removed outlier: 3.565A pdb=" N TYR F 89 " --> pdb=" O GLN F 85 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N ARG F 103 " --> pdb=" O LEU F 99 " (cutoff:3.500A) Processing helix chain 'F' and resid 110 through 141 removed outlier: 3.529A pdb=" N ALA F 118 " --> pdb=" O LEU F 114 " (cutoff:3.500A) removed outlier: 3.506A pdb=" N MET F 130 " --> pdb=" O LEU F 126 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N GLN F 132 " --> pdb=" O CYS F 128 " (cutoff:3.500A) removed outlier: 5.005A pdb=" N ASP F 134 " --> pdb=" O MET F 130 " (cutoff:3.500A) removed outlier: 6.839A pdb=" N LYS F 135 " --> pdb=" O ARG F 131 " (cutoff:3.500A) Processing helix chain 'F' and resid 172 through 188 removed outlier: 3.606A pdb=" N SER F 188 " --> pdb=" O GLU F 184 " (cutoff:3.500A) Processing helix chain 'F' and resid 196 through 211 removed outlier: 3.979A pdb=" N ARG F 211 " --> pdb=" O PHE F 207 " (cutoff:3.500A) Processing helix chain 'F' and resid 236 through 249 Processing helix chain 'F' and resid 261 through 263 No H-bonds generated for 'chain 'F' and resid 261 through 263' Processing helix chain 'F' and resid 269 through 282 Processing helix chain 'F' and resid 294 through 300 Proline residue: F 298 - end of helix Processing helix chain 'F' and resid 310 through 324 removed outlier: 3.660A pdb=" N LYS F 319 " --> pdb=" O GLN F 315 " (cutoff:3.500A) Processing helix chain 'F' and resid 352 through 358 removed outlier: 3.955A pdb=" N ILE F 355 " --> pdb=" O PRO F 352 " (cutoff:3.500A) removed outlier: 3.729A pdb=" N LYS F 356 " --> pdb=" O ALA F 353 " (cutoff:3.500A) Processing helix chain 'F' and resid 366 through 378 removed outlier: 3.601A pdb=" N TYR F 371 " --> pdb=" O PHE F 368 " (cutoff:3.500A) Processing helix chain 'F' and resid 383 through 395 Proline residue: F 394 - end of helix Processing helix chain 'F' and resid 414 through 422 removed outlier: 3.664A pdb=" N VAL F 417 " --> pdb=" O ALA F 414 " (cutoff:3.500A) removed outlier: 5.398A pdb=" N GLU F 418 " --> pdb=" O ASP F 415 " (cutoff:3.500A) Processing helix chain 'F' and resid 442 through 455 Processing helix chain 'F' and resid 461 through 464 No H-bonds generated for 'chain 'F' and resid 461 through 464' Processing helix chain 'F' and resid 504 through 513 removed outlier: 3.570A pdb=" N TYR F 513 " --> pdb=" O PHE F 509 " (cutoff:3.500A) Processing helix chain 'F' and resid 531 through 540 removed outlier: 3.533A pdb=" N LYS F 536 " --> pdb=" O GLN F 532 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N GLN F 540 " --> pdb=" O LYS F 536 " (cutoff:3.500A) Processing helix chain 'F' and resid 559 through 563 Processing helix chain 'F' and resid 578 through 580 No H-bonds generated for 'chain 'F' and resid 578 through 580' Processing helix chain 'F' and resid 591 through 608 Processing helix chain 'F' and resid 623 through 626 No H-bonds generated for 'chain 'F' and resid 623 through 626' Processing helix chain 'F' and resid 628 through 643 Proline residue: F 633 - end of helix removed outlier: 3.547A pdb=" N MET F 637 " --> pdb=" O ILE F 634 " (cutoff:3.500A) Processing helix chain 'F' and resid 658 through 660 No H-bonds generated for 'chain 'F' and resid 658 through 660' Processing helix chain 'F' and resid 670 through 673 No H-bonds generated for 'chain 'F' and resid 670 through 673' Processing helix chain 'F' and resid 716 through 720 Processing helix chain 'F' and resid 725 through 733 Processing helix chain 'F' and resid 737 through 750 removed outlier: 3.643A pdb=" N ILE F 742 " --> pdb=" O ALA F 738 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLY F 745 " --> pdb=" O ALA F 741 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS F 749 " --> pdb=" O GLY F 745 " (cutoff:3.500A) Processing helix chain 'F' and resid 762 through 776 removed outlier: 3.739A pdb=" N GLU F 767 " --> pdb=" O SER F 763 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N SER F 775 " --> pdb=" O ARG F 771 " (cutoff:3.500A) Processing helix chain 'F' and resid 781 through 787 removed outlier: 3.542A pdb=" N ALA F 786 " --> pdb=" O VAL F 782 " (cutoff:3.500A) Processing helix chain 'F' and resid 794 through 805 Proline residue: F 798 - end of helix removed outlier: 3.689A pdb=" N THR F 801 " --> pdb=" O ALA F 797 " (cutoff:3.500A) Processing helix chain 'F' and resid 828 through 836 removed outlier: 3.741A pdb=" N ASN F 833 " --> pdb=" O ARG F 829 " (cutoff:3.500A) Processing helix chain 'F' and resid 844 through 863 removed outlier: 3.557A pdb=" N ILE F 849 " --> pdb=" O GLU F 846 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N LEU F 853 " --> pdb=" O GLN F 850 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N VAL F 854 " --> pdb=" O GLN F 851 " (cutoff:3.500A) removed outlier: 4.238A pdb=" N ILE F 857 " --> pdb=" O VAL F 854 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N ILE F 861 " --> pdb=" O GLY F 858 " (cutoff:3.500A) removed outlier: 3.546A pdb=" N SER F 862 " --> pdb=" O TRP F 859 " (cutoff:3.500A) Processing helix chain 'F' and resid 865 through 868 Processing helix chain 'F' and resid 876 through 891 removed outlier: 3.942A pdb=" N LEU F 887 " --> pdb=" O MET F 883 " (cutoff:3.500A) Processing helix chain 'F' and resid 904 through 915 Processing helix chain 'F' and resid 924 through 934 Processing helix chain 'F' and resid 941 through 950 Processing helix chain 'F' and resid 968 through 971 No H-bonds generated for 'chain 'F' and resid 968 through 971' Processing helix chain 'F' and resid 977 through 987 removed outlier: 3.749A pdb=" N LEU F 981 " --> pdb=" O MET F 977 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N LEU F 982 " --> pdb=" O ASN F 978 " (cutoff:3.500A) Processing helix chain 'F' and resid 993 through 1012 removed outlier: 3.914A pdb=" N ARG F1012 " --> pdb=" O ILE F1008 " (cutoff:3.500A) Processing helix chain 'F' and resid 1024 through 1042 removed outlier: 3.796A pdb=" N ASP F1038 " --> pdb=" O GLU F1034 " (cutoff:3.500A) Processing helix chain 'F' and resid 1051 through 1055 Processing helix chain 'F' and resid 1065 through 1078 Processing helix chain 'E' and resid 6 through 21 Processing helix chain 'E' and resid 23 through 25 No H-bonds generated for 'chain 'E' and resid 23 through 25' Processing helix chain 'E' and resid 44 through 50 Processing helix chain 'E' and resid 52 through 64 removed outlier: 3.705A pdb=" N ASN E 64 " --> pdb=" O ALA E 60 " (cutoff:3.500A) Processing helix chain 'E' and resid 68 through 104 removed outlier: 3.984A pdb=" N GLN E 95 " --> pdb=" O CYS E 91 " (cutoff:3.500A) removed outlier: 3.850A pdb=" N VAL E 96 " --> pdb=" O MET E 92 " (cutoff:3.500A) removed outlier: 5.708A pdb=" N ASP E 97 " --> pdb=" O ILE E 93 " (cutoff:3.500A) removed outlier: 6.796A pdb=" N LYS E 98 " --> pdb=" O ARG E 94 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N TYR E 104 " --> pdb=" O GLU E 100 " (cutoff:3.500A) Processing helix chain 'E' and resid 108 through 110 No H-bonds generated for 'chain 'E' and resid 108 through 110' Processing helix chain 'E' and resid 137 through 150 Processing helix chain 'E' and resid 159 through 176 removed outlier: 4.118A pdb=" N ALA E 174 " --> pdb=" O PHE E 170 " (cutoff:3.500A) removed outlier: 4.778A pdb=" N ALA E 175 " --> pdb=" O TYR E 171 " (cutoff:3.500A) removed outlier: 4.948A pdb=" N TYR E 176 " --> pdb=" O ILE E 172 " (cutoff:3.500A) Processing helix chain 'E' and resid 199 through 211 Processing helix chain 'E' and resid 224 through 226 No H-bonds generated for 'chain 'E' and resid 224 through 226' Processing helix chain 'E' and resid 232 through 245 Processing helix chain 'E' and resid 257 through 263 removed outlier: 4.194A pdb=" N VAL E 263 " --> pdb=" O LEU E 260 " (cutoff:3.500A) Processing helix chain 'E' and resid 273 through 286 Processing helix chain 'E' and resid 315 through 321 removed outlier: 3.647A pdb=" N LYS E 319 " --> pdb=" O ALA E 316 " (cutoff:3.500A) Processing helix chain 'E' and resid 330 through 342 Processing helix chain 'E' and resid 345 through 356 Processing helix chain 'E' and resid 380 through 385 Processing helix chain 'E' and resid 401 through 414 Processing helix chain 'E' and resid 420 through 423 No H-bonds generated for 'chain 'E' and resid 420 through 423' Processing helix chain 'E' and resid 428 through 430 No H-bonds generated for 'chain 'E' and resid 428 through 430' Processing helix chain 'E' and resid 449 through 457 Processing helix chain 'E' and resid 476 through 484 Processing helix chain 'E' and resid 504 through 508 Processing helix chain 'E' and resid 523 through 525 No H-bonds generated for 'chain 'E' and resid 523 through 525' Processing helix chain 'E' and resid 532 through 534 No H-bonds generated for 'chain 'E' and resid 532 through 534' Processing helix chain 'E' and resid 536 through 552 Processing helix chain 'E' and resid 568 through 570 No H-bonds generated for 'chain 'E' and resid 568 through 570' Processing helix chain 'E' and resid 580 through 591 Processing helix chain 'E' and resid 660 through 668 Processing helix chain 'E' and resid 780 through 789 removed outlier: 3.630A pdb=" N TYR E 784 " --> pdb=" O ALA E 780 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N MET E 785 " --> pdb=" O ASP E 781 " (cutoff:3.500A) Processing helix chain 'E' and resid 811 through 820 Processing helix chain 'E' and resid 823 through 832 Processing helix chain 'E' and resid 840 through 850 removed outlier: 3.927A pdb=" N HIS E 850 " --> pdb=" O ASP E 846 " (cutoff:3.500A) Processing helix chain 'E' and resid 873 through 884 Processing helix chain 'E' and resid 888 through 907 Processing helix chain 'E' and resid 909 through 912 Processing helix chain 'E' and resid 920 through 933 Processing helix chain 'E' and resid 939 through 948 removed outlier: 3.622A pdb=" N ASN E 948 " --> pdb=" O GLU E 944 " (cutoff:3.500A) Processing helix chain 'E' and resid 951 through 963 Processing helix chain 'E' and resid 1053 through 1058 Processing helix chain 'E' and resid 1071 through 1081 removed outlier: 4.021A pdb=" N TRP E1076 " --> pdb=" O TYR E1072 " (cutoff:3.500A) removed outlier: 4.120A pdb=" N LYS E1077 " --> pdb=" O GLN E1073 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N LYS E1081 " --> pdb=" O LYS E1077 " (cutoff:3.500A) Processing helix chain 'E' and resid 1094 through 1099 Processing helix chain 'E' and resid 1105 through 1115 Processing helix chain 'E' and resid 1122 through 1140 Processing helix chain 'E' and resid 1151 through 1169 Processing helix chain 'E' and resid 1186 through 1190 Processing helix chain 'E' and resid 1199 through 1214 removed outlier: 3.726A pdb=" N SER E1204 " --> pdb=" O MET E1200 " (cutoff:3.500A) removed outlier: 4.273A pdb=" N ALA E1208 " --> pdb=" O SER E1204 " (cutoff:3.500A) removed outlier: 3.685A pdb=" N THR E1209 " --> pdb=" O LYS E1205 " (cutoff:3.500A) removed outlier: 4.712A pdb=" N VAL E1211 " --> pdb=" O ALA E1207 " (cutoff:3.500A) removed outlier: 4.027A pdb=" N GLU E1213 " --> pdb=" O THR E1209 " (cutoff:3.500A) removed outlier: 3.799A pdb=" N PHE E1214 " --> pdb=" O TYR E1210 " (cutoff:3.500A) Processing helix chain 'D' and resid 7 through 20 Processing helix chain 'D' and resid 30 through 39 Processing helix chain 'D' and resid 46 through 57 Processing helix chain 'D' and resid 66 through 73 Processing helix chain 'D' and resid 79 through 93 Processing helix chain 'D' and resid 103 through 113 Processing helix chain 'D' and resid 119 through 129 Processing helix chain 'D' and resid 139 through 147 Processing helix chain 'C' and resid 13 through 17 Processing helix chain 'C' and resid 55 through 57 No H-bonds generated for 'chain 'C' and resid 55 through 57' Processing helix chain 'C' and resid 61 through 80 Processing helix chain 'C' and resid 112 through 118 Processing helix chain 'C' and resid 124 through 143 removed outlier: 3.764A pdb=" N LYS C 129 " --> pdb=" O LYS C 125 " (cutoff:3.500A) Processing helix chain 'C' and resid 153 through 155 No H-bonds generated for 'chain 'C' and resid 153 through 155' Processing helix chain 'C' and resid 188 through 190 No H-bonds generated for 'chain 'C' and resid 188 through 190' Processing helix chain 'C' and resid 193 through 200 Processing helix chain 'C' and resid 209 through 225 removed outlier: 3.579A pdb=" N ASP C 212 " --> pdb=" O LYS C 209 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LEU C 223 " --> pdb=" O MET C 220 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N LEU C 224 " --> pdb=" O TYR C 221 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ALA C 225 " --> pdb=" O THR C 222 " (cutoff:3.500A) Processing helix chain 'C' and resid 235 through 244 removed outlier: 3.792A pdb=" N LEU C 239 " --> pdb=" O GLN C 235 " (cutoff:3.500A) Processing helix chain 'C' and resid 253 through 255 No H-bonds generated for 'chain 'C' and resid 253 through 255' Processing helix chain 'C' and resid 259 through 269 removed outlier: 3.621A pdb=" N ASP C 263 " --> pdb=" O ASP C 259 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N LEU C 264 " --> pdb=" O THR C 260 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N PHE C 268 " --> pdb=" O LEU C 264 " (cutoff:3.500A) Processing helix chain 'C' and resid 279 through 284 removed outlier: 3.880A pdb=" N ALA C 284 " --> pdb=" O GLU C 280 " (cutoff:3.500A) Processing helix chain 'C' and resid 286 through 288 No H-bonds generated for 'chain 'C' and resid 286 through 288' Processing helix chain 'C' and resid 301 through 324 Processing helix chain 'C' and resid 330 through 335 Processing helix chain 'C' and resid 341 through 354 removed outlier: 3.746A pdb=" N ILE C 354 " --> pdb=" O TYR C 350 " (cutoff:3.500A) Processing helix chain 'C' and resid 367 through 370 Processing helix chain 'C' and resid 376 through 379 No H-bonds generated for 'chain 'C' and resid 376 through 379' Processing helix chain 'H' and resid 7 through 20 Processing helix chain 'H' and resid 30 through 39 Processing helix chain 'H' and resid 46 through 57 Processing helix chain 'H' and resid 66 through 73 Processing helix chain 'H' and resid 79 through 93 Processing helix chain 'H' and resid 103 through 113 Processing helix chain 'H' and resid 119 through 129 Processing helix chain 'H' and resid 139 through 147 Processing helix chain 'G' and resid 13 through 17 Processing helix chain 'G' and resid 55 through 57 No H-bonds generated for 'chain 'G' and resid 55 through 57' Processing helix chain 'G' and resid 61 through 80 Processing helix chain 'G' and resid 112 through 118 Processing helix chain 'G' and resid 124 through 143 removed outlier: 3.764A pdb=" N LYS G 129 " --> pdb=" O LYS G 125 " (cutoff:3.500A) Processing helix chain 'G' and resid 153 through 155 No H-bonds generated for 'chain 'G' and resid 153 through 155' Processing helix chain 'G' and resid 188 through 190 No H-bonds generated for 'chain 'G' and resid 188 through 190' Processing helix chain 'G' and resid 193 through 200 Processing helix chain 'G' and resid 209 through 225 removed outlier: 3.579A pdb=" N ASP G 212 " --> pdb=" O LYS G 209 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LEU G 223 " --> pdb=" O MET G 220 " (cutoff:3.500A) removed outlier: 3.891A pdb=" N LEU G 224 " --> pdb=" O TYR G 221 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ALA G 225 " --> pdb=" O THR G 222 " (cutoff:3.500A) Processing helix chain 'G' and resid 235 through 244 removed outlier: 3.792A pdb=" N LEU G 239 " --> pdb=" O GLN G 235 " (cutoff:3.500A) Processing helix chain 'G' and resid 253 through 255 No H-bonds generated for 'chain 'G' and resid 253 through 255' Processing helix chain 'G' and resid 259 through 269 removed outlier: 3.620A pdb=" N ASP G 263 " --> pdb=" O ASP G 259 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N LEU G 264 " --> pdb=" O THR G 260 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N PHE G 268 " --> pdb=" O LEU G 264 " (cutoff:3.500A) Processing helix chain 'G' and resid 279 through 284 removed outlier: 3.880A pdb=" N ALA G 284 " --> pdb=" O GLU G 280 " (cutoff:3.500A) Processing helix chain 'G' and resid 286 through 288 No H-bonds generated for 'chain 'G' and resid 286 through 288' Processing helix chain 'G' and resid 301 through 324 Processing helix chain 'G' and resid 330 through 335 Processing helix chain 'G' and resid 341 through 354 removed outlier: 3.747A pdb=" N ILE G 354 " --> pdb=" O TYR G 350 " (cutoff:3.500A) Processing helix chain 'G' and resid 367 through 370 Processing helix chain 'G' and resid 376 through 379 No H-bonds generated for 'chain 'G' and resid 376 through 379' Processing helix chain 'L' and resid 7 through 20 Processing helix chain 'L' and resid 30 through 39 Processing helix chain 'L' and resid 46 through 57 Processing helix chain 'L' and resid 66 through 73 Processing helix chain 'L' and resid 79 through 93 Processing helix chain 'L' and resid 103 through 113 Processing helix chain 'L' and resid 119 through 129 Processing helix chain 'L' and resid 139 through 147 Processing helix chain 'K' and resid 13 through 17 Processing helix chain 'K' and resid 55 through 57 No H-bonds generated for 'chain 'K' and resid 55 through 57' Processing helix chain 'K' and resid 61 through 80 Processing helix chain 'K' and resid 112 through 118 Processing helix chain 'K' and resid 124 through 143 removed outlier: 3.764A pdb=" N LYS K 129 " --> pdb=" O LYS K 125 " (cutoff:3.500A) Processing helix chain 'K' and resid 153 through 155 No H-bonds generated for 'chain 'K' and resid 153 through 155' Processing helix chain 'K' and resid 188 through 190 No H-bonds generated for 'chain 'K' and resid 188 through 190' Processing helix chain 'K' and resid 193 through 200 Processing helix chain 'K' and resid 209 through 225 removed outlier: 3.579A pdb=" N ASP K 212 " --> pdb=" O LYS K 209 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N LEU K 223 " --> pdb=" O MET K 220 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N LEU K 224 " --> pdb=" O TYR K 221 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N ALA K 225 " --> pdb=" O THR K 222 " (cutoff:3.500A) Processing helix chain 'K' and resid 235 through 244 removed outlier: 3.791A pdb=" N LEU K 239 " --> pdb=" O GLN K 235 " (cutoff:3.500A) Processing helix chain 'K' and resid 253 through 255 No H-bonds generated for 'chain 'K' and resid 253 through 255' Processing helix chain 'K' and resid 259 through 269 removed outlier: 3.621A pdb=" N ASP K 263 " --> pdb=" O ASP K 259 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N LEU K 264 " --> pdb=" O THR K 260 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N PHE K 268 " --> pdb=" O LEU K 264 " (cutoff:3.500A) Processing helix chain 'K' and resid 279 through 284 removed outlier: 3.880A pdb=" N ALA K 284 " --> pdb=" O GLU K 280 " (cutoff:3.500A) Processing helix chain 'K' and resid 286 through 288 No H-bonds generated for 'chain 'K' and resid 286 through 288' Processing helix chain 'K' and resid 301 through 324 Processing helix chain 'K' and resid 330 through 335 Processing helix chain 'K' and resid 341 through 354 removed outlier: 3.746A pdb=" N ILE K 354 " --> pdb=" O TYR K 350 " (cutoff:3.500A) Processing helix chain 'K' and resid 356 through 358 No H-bonds generated for 'chain 'K' and resid 356 through 358' Processing helix chain 'K' and resid 367 through 370 Processing helix chain 'K' and resid 376 through 379 No H-bonds generated for 'chain 'K' and resid 376 through 379' Processing helix chain 'P' and resid 7 through 20 Processing helix chain 'P' and resid 30 through 39 Processing helix chain 'P' and resid 46 through 57 Processing helix chain 'P' and resid 66 through 73 Processing helix chain 'P' and resid 79 through 93 Processing helix chain 'P' and resid 103 through 113 Processing helix chain 'P' and resid 119 through 129 Processing helix chain 'P' and resid 139 through 147 Processing helix chain 'O' and resid 13 through 17 Processing helix chain 'O' and resid 55 through 57 No H-bonds generated for 'chain 'O' and resid 55 through 57' Processing helix chain 'O' and resid 61 through 80 Processing helix chain 'O' and resid 112 through 118 Processing helix chain 'O' and resid 124 through 143 removed outlier: 3.765A pdb=" N LYS O 129 " --> pdb=" O LYS O 125 " (cutoff:3.500A) Processing helix chain 'O' and resid 153 through 155 No H-bonds generated for 'chain 'O' and resid 153 through 155' Processing helix chain 'O' and resid 188 through 190 No H-bonds generated for 'chain 'O' and resid 188 through 190' Processing helix chain 'O' and resid 193 through 200 Processing helix chain 'O' and resid 209 through 225 removed outlier: 3.579A pdb=" N ASP O 212 " --> pdb=" O LYS O 209 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LEU O 223 " --> pdb=" O MET O 220 " (cutoff:3.500A) removed outlier: 3.890A pdb=" N LEU O 224 " --> pdb=" O TYR O 221 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N ALA O 225 " --> pdb=" O THR O 222 " (cutoff:3.500A) Processing helix chain 'O' and resid 235 through 244 removed outlier: 3.791A pdb=" N LEU O 239 " --> pdb=" O GLN O 235 " (cutoff:3.500A) Processing helix chain 'O' and resid 253 through 255 No H-bonds generated for 'chain 'O' and resid 253 through 255' Processing helix chain 'O' and resid 259 through 269 removed outlier: 3.620A pdb=" N ASP O 263 " --> pdb=" O ASP O 259 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N LEU O 264 " --> pdb=" O THR O 260 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N PHE O 268 " --> pdb=" O LEU O 264 " (cutoff:3.500A) Processing helix chain 'O' and resid 279 through 284 removed outlier: 3.880A pdb=" N ALA O 284 " --> pdb=" O GLU O 280 " (cutoff:3.500A) Processing helix chain 'O' and resid 286 through 288 No H-bonds generated for 'chain 'O' and resid 286 through 288' Processing helix chain 'O' and resid 301 through 324 Processing helix chain 'O' and resid 330 through 335 Processing helix chain 'O' and resid 341 through 354 removed outlier: 3.746A pdb=" N ILE O 354 " --> pdb=" O TYR O 350 " (cutoff:3.500A) Processing helix chain 'O' and resid 356 through 358 No H-bonds generated for 'chain 'O' and resid 356 through 358' Processing helix chain 'O' and resid 367 through 370 Processing helix chain 'O' and resid 376 through 379 No H-bonds generated for 'chain 'O' and resid 376 through 379' Processing sheet with id= A, first strand: chain 'B' and resid 81 through 83 Processing sheet with id= B, first strand: chain 'B' and resid 410 through 412 Processing sheet with id= C, first strand: chain 'B' and resid 650 through 653 Processing sheet with id= D, first strand: chain 'B' and resid 527 through 529 Processing sheet with id= E, first strand: chain 'B' and resid 873 through 875 removed outlier: 6.587A pdb=" N GLN B 809 " --> pdb=" O ILE B 874 " (cutoff:3.500A) removed outlier: 3.984A pdb=" N GLU B 820 " --> pdb=" O LEU B 812 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'M' and resid 360 through 362 Processing sheet with id= G, first strand: chain 'M' and resid 372 through 375 removed outlier: 3.636A pdb=" N LEU M 372 " --> pdb=" O MET M 395 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'M' and resid 598 through 601 removed outlier: 3.571A pdb=" N VAL M 442 " --> pdb=" O GLN M 600 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'M' and resid 472 through 474 removed outlier: 3.543A pdb=" N ARG M 472 " --> pdb=" O ILE M 517 " (cutoff:3.500A) removed outlier: 3.552A pdb=" N THR M 519 " --> pdb=" O ARG M 472 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'M' and resid 917 through 919 removed outlier: 6.288A pdb=" N HIS M 853 " --> pdb=" O LEU M 918 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'M' and resid 1090 through 1093 removed outlier: 3.726A pdb=" N ILE M1149 " --> pdb=" O GLY M1084 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'A' and resid 41 through 43 Processing sheet with id= M, first strand: chain 'A' and resid 360 through 362 Processing sheet with id= N, first strand: chain 'A' and resid 372 through 375 Processing sheet with id= O, first strand: chain 'A' and resid 599 through 601 removed outlier: 6.708A pdb=" N VAL A 440 " --> pdb=" O GLN A 600 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'A' and resid 472 through 474 Processing sheet with id= Q, first strand: chain 'A' and resid 917 through 919 removed outlier: 6.371A pdb=" N HIS A 853 " --> pdb=" O LEU A 918 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'A' and resid 1091 through 1093 removed outlier: 3.755A pdb=" N ILE A1149 " --> pdb=" O GLY A1084 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'N' and resid 81 through 83 Processing sheet with id= T, first strand: chain 'N' and resid 396 through 398 Processing sheet with id= U, first strand: chain 'N' and resid 410 through 412 Processing sheet with id= V, first strand: chain 'N' and resid 651 through 653 removed outlier: 6.556A pdb=" N VAL N 495 " --> pdb=" O HIS N 652 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'N' and resid 527 through 529 Processing sheet with id= X, first strand: chain 'N' and resid 873 through 875 removed outlier: 6.336A pdb=" N GLN N 809 " --> pdb=" O ILE N 874 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N VAL N 810 " --> pdb=" O ILE N 822 " (cutoff:3.500A) removed outlier: 3.899A pdb=" N GLU N 820 " --> pdb=" O LEU N 812 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'N' and resid 956 through 958 Processing sheet with id= Z, first strand: chain 'J' and resid 81 through 83 Processing sheet with id= AA, first strand: chain 'J' and resid 396 through 398 Processing sheet with id= AB, first strand: chain 'J' and resid 410 through 412 Processing sheet with id= AC, first strand: chain 'J' and resid 650 through 653 Processing sheet with id= AD, first strand: chain 'J' and resid 527 through 529 Processing sheet with id= AE, first strand: chain 'J' and resid 810 through 812 removed outlier: 4.031A pdb=" N VAL J 810 " --> pdb=" O ILE J 822 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N GLU J 820 " --> pdb=" O LEU J 812 " (cutoff:3.500A) Processing sheet with id= AF, first strand: chain 'J' and resid 955 through 958 Processing sheet with id= AG, first strand: chain 'I' and resid 41 through 43 Processing sheet with id= AH, first strand: chain 'I' and resid 360 through 362 Processing sheet with id= AI, first strand: chain 'I' and resid 372 through 374 removed outlier: 3.639A pdb=" N LEU I 372 " --> pdb=" O MET I 395 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'I' and resid 598 through 602 removed outlier: 3.688A pdb=" N ILE I 444 " --> pdb=" O GLY I 602 " (cutoff:3.500A) Processing sheet with id= AK, first strand: chain 'I' and resid 472 through 474 removed outlier: 3.510A pdb=" N ARG I 472 " --> pdb=" O ILE I 517 " (cutoff:3.500A) Processing sheet with id= AL, first strand: chain 'I' and resid 917 through 919 removed outlier: 6.364A pdb=" N HIS I 853 " --> pdb=" O LEU I 918 " (cutoff:3.500A) Processing sheet with id= AM, first strand: chain 'I' and resid 1090 through 1093 removed outlier: 3.805A pdb=" N ILE I1149 " --> pdb=" O GLY I1084 " (cutoff:3.500A) Processing sheet with id= AN, first strand: chain 'F' and resid 81 through 83 Processing sheet with id= AO, first strand: chain 'F' and resid 396 through 398 Processing sheet with id= AP, first strand: chain 'F' and resid 410 through 412 Processing sheet with id= AQ, first strand: chain 'F' and resid 651 through 653 removed outlier: 6.465A pdb=" N VAL F 495 " --> pdb=" O HIS F 652 " (cutoff:3.500A) Processing sheet with id= AR, first strand: chain 'F' and resid 526 through 529 removed outlier: 6.174A pdb=" N THR F 572 " --> pdb=" O GLN F 527 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N TRP F 529 " --> pdb=" O THR F 572 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N VAL F 574 " --> pdb=" O TRP F 529 " (cutoff:3.500A) removed outlier: 7.383A pdb=" N GLU F 666 " --> pdb=" O ARG F 567 " (cutoff:3.500A) Processing sheet with id= AS, first strand: chain 'F' and resid 809 through 811 removed outlier: 3.827A pdb=" N THR F 811 " --> pdb=" O ILE F 874 " (cutoff:3.500A) Processing sheet with id= AT, first strand: chain 'F' and resid 956 through 958 Processing sheet with id= AU, first strand: chain 'E' and resid 360 through 362 Processing sheet with id= AV, first strand: chain 'E' and resid 372 through 375 removed outlier: 3.517A pdb=" N LEU E 372 " --> pdb=" O MET E 395 " (cutoff:3.500A) Processing sheet with id= AW, first strand: chain 'E' and resid 598 through 601 Processing sheet with id= AX, first strand: chain 'E' and resid 472 through 474 Processing sheet with id= AY, first strand: chain 'E' and resid 917 through 919 removed outlier: 6.113A pdb=" N HIS E 853 " --> pdb=" O LEU E 918 " (cutoff:3.500A) Processing sheet with id= AZ, first strand: chain 'E' and resid 1084 through 1086 removed outlier: 3.516A pdb=" N ILE E1149 " --> pdb=" O GLY E1084 " (cutoff:3.500A) Processing sheet with id= BA, first strand: chain 'C' and resid 20 through 22 removed outlier: 3.789A pdb=" N GLN C 44 " --> pdb=" O HIS C 39 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ASP C 92 " --> pdb=" O VAL C 103 " (cutoff:3.500A) Processing sheet with id= BB, first strand: chain 'C' and resid 156 through 158 Processing sheet with id= BC, first strand: chain 'G' and resid 20 through 22 removed outlier: 3.789A pdb=" N GLN G 44 " --> pdb=" O HIS G 39 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASP G 92 " --> pdb=" O VAL G 103 " (cutoff:3.500A) Processing sheet with id= BD, first strand: chain 'G' and resid 156 through 158 Processing sheet with id= BE, first strand: chain 'K' and resid 20 through 22 removed outlier: 3.790A pdb=" N GLN K 44 " --> pdb=" O HIS K 39 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ASP K 92 " --> pdb=" O VAL K 103 " (cutoff:3.500A) Processing sheet with id= BF, first strand: chain 'K' and resid 156 through 158 Processing sheet with id= BG, first strand: chain 'O' and resid 20 through 22 removed outlier: 3.789A pdb=" N GLN O 44 " --> pdb=" O HIS O 39 " (cutoff:3.500A) removed outlier: 3.885A pdb=" N ASP O 92 " --> pdb=" O VAL O 103 " (cutoff:3.500A) Processing sheet with id= BH, first strand: chain 'O' and resid 156 through 158 3271 hydrogen bonds defined for protein. 8919 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: 35.72 Time building geometry restraints manager: 29.71 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.31: 13962 1.31 - 1.44: 21665 1.44 - 1.57: 46792 1.57 - 1.70: 33 1.70 - 1.82: 692 Bond restraints: 83144 Sorted by residual: bond pdb=" CA ARG I 94 " pdb=" C ARG I 94 " ideal model delta sigma weight residual 1.522 1.413 0.109 1.37e-02 5.33e+03 6.31e+01 bond pdb=" CA TYR B 470 " pdb=" C TYR B 470 " ideal model delta sigma weight residual 1.524 1.431 0.092 1.23e-02 6.61e+03 5.65e+01 bond pdb=" CA LYS I 83 " pdb=" C LYS I 83 " ideal model delta sigma weight residual 1.524 1.435 0.088 1.26e-02 6.30e+03 4.92e+01 bond pdb=" CA TYR K 115 " pdb=" C TYR K 115 " ideal model delta sigma weight residual 1.524 1.435 0.089 1.29e-02 6.01e+03 4.71e+01 bond pdb=" CA VAL B 479 " pdb=" C VAL B 479 " ideal model delta sigma weight residual 1.522 1.447 0.075 1.16e-02 7.43e+03 4.19e+01 ... (remaining 83139 not shown) Histogram of bond angle deviations from ideal: 69.16 - 89.31: 22 89.31 - 109.46: 8020 109.46 - 129.60: 103965 129.60 - 149.75: 527 149.75 - 169.90: 14 Bond angle restraints: 112548 Sorted by residual: angle pdb=" C7 FAR J1101 " pdb=" C8 FAR J1101 " pdb=" C9 FAR J1101 " ideal model delta sigma weight residual 120.41 168.26 -47.85 3.00e+00 1.11e-01 2.54e+02 angle pdb=" C4 FAR J1101 " pdb=" C3 FAR J1101 " pdb=" C5 FAR J1101 " ideal model delta sigma weight residual 115.51 69.16 46.35 3.00e+00 1.11e-01 2.39e+02 angle pdb=" C4 FAR M1301 " pdb=" C3 FAR M1301 " pdb=" C5 FAR M1301 " ideal model delta sigma weight residual 115.51 69.60 45.91 3.00e+00 1.11e-01 2.34e+02 angle pdb=" C2 FAR A1301 " pdb=" C3 FAR A1301 " pdb=" C4 FAR A1301 " ideal model delta sigma weight residual 124.48 169.90 -45.42 3.00e+00 1.11e-01 2.29e+02 angle pdb=" C2 FAR I1301 " pdb=" C3 FAR I1301 " pdb=" C4 FAR I1301 " ideal model delta sigma weight residual 124.48 168.99 -44.51 3.00e+00 1.11e-01 2.20e+02 ... (remaining 112543 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.96: 42971 17.96 - 35.92: 5508 35.92 - 53.88: 1464 53.88 - 71.84: 290 71.84 - 89.80: 63 Dihedral angle restraints: 50296 sinusoidal: 20728 harmonic: 29568 Sorted by residual: dihedral pdb=" C VAL J 523 " pdb=" N VAL J 523 " pdb=" CA VAL J 523 " pdb=" CB VAL J 523 " ideal model delta harmonic sigma weight residual -122.00 -103.25 -18.75 0 2.50e+00 1.60e-01 5.62e+01 dihedral pdb=" N GLU N 524 " pdb=" C GLU N 524 " pdb=" CA GLU N 524 " pdb=" CB GLU N 524 " ideal model delta harmonic sigma weight residual 122.80 140.77 -17.97 0 2.50e+00 1.60e-01 5.17e+01 dihedral pdb=" C GLU N 524 " pdb=" N GLU N 524 " pdb=" CA GLU N 524 " pdb=" CB GLU N 524 " ideal model delta harmonic sigma weight residual -122.60 -139.88 17.28 0 2.50e+00 1.60e-01 4.78e+01 ... (remaining 50293 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.209: 12329 0.209 - 0.417: 146 0.417 - 0.626: 26 0.626 - 0.834: 2 0.834 - 1.043: 1 Chirality restraints: 12504 Sorted by residual: chirality pdb=" CA GLU N 524 " pdb=" N GLU N 524 " pdb=" C GLU N 524 " pdb=" CB GLU N 524 " both_signs ideal model delta sigma weight residual False 2.51 1.47 1.04 2.00e-01 2.50e+01 2.72e+01 chirality pdb=" CA GLU J 524 " pdb=" N GLU J 524 " pdb=" C GLU J 524 " pdb=" CB GLU J 524 " both_signs ideal model delta sigma weight residual False 2.51 1.85 0.66 2.00e-01 2.50e+01 1.10e+01 chirality pdb=" CA ARG B 477 " pdb=" N ARG B 477 " pdb=" C ARG B 477 " pdb=" CB ARG B 477 " both_signs ideal model delta sigma weight residual False 2.51 1.87 0.64 2.00e-01 2.50e+01 1.01e+01 ... (remaining 12501 not shown) Planarity restraints: 14528 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C VAL E 366 " 0.128 5.00e-02 4.00e+02 1.82e-01 5.31e+01 pdb=" N PRO E 367 " -0.315 5.00e-02 4.00e+02 pdb=" CA PRO E 367 " 0.099 5.00e-02 4.00e+02 pdb=" CD PRO E 367 " 0.087 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LEU M 871 " 0.108 5.00e-02 4.00e+02 1.52e-01 3.70e+01 pdb=" N PRO M 872 " -0.262 5.00e-02 4.00e+02 pdb=" CA PRO M 872 " 0.077 5.00e-02 4.00e+02 pdb=" CD PRO M 872 " 0.078 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C TYR B 403 " -0.092 5.00e-02 4.00e+02 1.32e-01 2.81e+01 pdb=" N PRO B 404 " 0.229 5.00e-02 4.00e+02 pdb=" CA PRO B 404 " -0.069 5.00e-02 4.00e+02 pdb=" CD PRO B 404 " -0.069 5.00e-02 4.00e+02 ... (remaining 14525 not shown) Histogram of nonbonded interaction distances: 1.74 - 2.38: 312 2.38 - 3.01: 47396 3.01 - 3.64: 134089 3.64 - 4.27: 209075 4.27 - 4.90: 331548 Nonbonded interactions: 722420 Sorted by model distance: nonbonded pdb=" OD1 ASP P 94 " pdb=" OE2 GLU P 105 " model vdw 1.745 3.040 nonbonded pdb=" CG1 VAL A1211 " pdb=" C10 FAR A1301 " model vdw 1.754 3.104 nonbonded pdb=" CG1 VAL E1211 " pdb=" C10 FAR E1301 " model vdw 1.764 3.104 nonbonded pdb=" CG2 VAL I1211 " pdb=" C10 FAR I1301 " model vdw 1.786 3.104 nonbonded pdb=" OE2 GLU G 74 " pdb=" O PHE G 169 " model vdw 1.794 3.040 ... (remaining 722415 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 'E' selection = chain 'I' selection = chain 'M' } ncs_group { reference = chain 'B' selection = chain 'F' selection = chain 'J' selection = chain 'N' } ncs_group { reference = chain 'C' selection = chain 'G' selection = chain 'K' selection = chain 'O' } ncs_group { reference = chain 'D' selection = chain 'H' selection = chain 'L' selection = chain 'P' } 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: 5.740 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.100 Extract box with map and model: 19.080 Check model and map are aligned: 0.920 Set scattering table: 0.550 Process input model: 181.810 Find NCS groups from input model: 5.370 Set up NCS constraints: 0.700 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: 0.010 Load rotamer database and sin/cos tables:13.720 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 228.000 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6786 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 : 0.007 0.133 83144 Z= 0.446 Angle : 1.250 47.854 112548 Z= 0.682 Chirality : 0.064 1.043 12504 Planarity : 0.007 0.182 14528 Dihedral : 17.175 89.802 31256 Min Nonbonded Distance : 1.745 Molprobity Statistics. All-atom Clashscore : 22.22 Ramachandran Plot: Outliers : 0.03 % Allowed : 2.45 % Favored : 97.52 % Rotamer: Outliers : 2.29 % Allowed : 30.67 % Favored : 67.04 % Cbeta Deviations : 0.19 % Peptide Plane: Cis-proline : 6.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.34 (0.08), residues: 10068 helix: 0.16 (0.07), residues: 4940 sheet: -0.67 (0.29), residues: 328 loop : -0.47 (0.09), residues: 4800 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.003 TRP J 779 HIS 0.010 0.001 HIS B 765 PHE 0.050 0.002 PHE E 218 TYR 0.035 0.002 TYR N 975 ARG 0.015 0.001 ARG J1026 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2074 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 205 poor density : 1869 time to evaluate : 6.945 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 214 ARG cc_start: 0.7907 (OUTLIER) cc_final: 0.7576 (ptm160) REVERT: B 233 GLU cc_start: 0.6952 (mp0) cc_final: 0.6730 (mp0) REVERT: B 290 HIS cc_start: 0.7299 (m170) cc_final: 0.7054 (m170) REVERT: B 318 ASP cc_start: 0.7470 (m-30) cc_final: 0.7242 (m-30) REVERT: B 372 MET cc_start: 0.7427 (mtp) cc_final: 0.7177 (mpp) REVERT: B 566 TYR cc_start: 0.7446 (m-10) cc_final: 0.6783 (m-80) REVERT: B 587 MET cc_start: 0.6538 (mmp) cc_final: 0.5739 (mmp) REVERT: B 591 VAL cc_start: 0.8704 (t) cc_final: 0.8485 (p) REVERT: B 598 ILE cc_start: 0.8035 (mp) cc_final: 0.7663 (mm) REVERT: B 666 GLU cc_start: 0.7431 (tp30) cc_final: 0.7134 (tp30) REVERT: B 826 LEU cc_start: 0.8285 (mt) cc_final: 0.7906 (mt) REVERT: B 850 GLN cc_start: 0.7813 (OUTLIER) cc_final: 0.7468 (mp10) REVERT: B 874 ILE cc_start: 0.8430 (OUTLIER) cc_final: 0.7970 (pp) REVERT: B 878 TRP cc_start: 0.7160 (m-90) cc_final: 0.6858 (m-90) REVERT: B 958 VAL cc_start: 0.8197 (t) cc_final: 0.7919 (m) REVERT: B 972 MET cc_start: 0.6212 (mpt) cc_final: 0.5922 (mtm) REVERT: B 974 MET cc_start: 0.6190 (ttp) cc_final: 0.5756 (ttp) REVERT: B 975 TYR cc_start: 0.7337 (m-80) cc_final: 0.7046 (m-80) REVERT: B 997 GLN cc_start: 0.7707 (tm-30) cc_final: 0.7259 (tp40) REVERT: B 1051 MET cc_start: 0.7477 (mtp) cc_final: 0.6059 (mtp) REVERT: B 1052 THR cc_start: 0.8645 (p) cc_final: 0.7951 (p) REVERT: B 1055 TYR cc_start: 0.7812 (m-10) cc_final: 0.7588 (m-80) REVERT: B 1056 ASN cc_start: 0.7562 (m110) cc_final: 0.7316 (m110) REVERT: M 63 LYS cc_start: 0.7976 (mttt) cc_final: 0.7758 (mttp) REVERT: M 298 ARG cc_start: 0.7493 (mmt90) cc_final: 0.6983 (mtt90) REVERT: M 523 GLN cc_start: 0.8335 (tm-30) cc_final: 0.8087 (tm-30) REVERT: M 527 GLN cc_start: 0.7966 (mt0) cc_final: 0.7709 (mt0) REVERT: M 541 GLU cc_start: 0.7363 (tp30) cc_final: 0.7083 (tp30) REVERT: M 879 LEU cc_start: 0.7363 (tt) cc_final: 0.7096 (tp) REVERT: M 915 MET cc_start: 0.6213 (mtp) cc_final: 0.5989 (mtp) REVERT: M 925 GLN cc_start: 0.7491 (mt0) cc_final: 0.7232 (mt0) REVERT: M 1144 SER cc_start: 0.7431 (m) cc_final: 0.7060 (t) REVERT: A 181 PHE cc_start: 0.6372 (m-80) cc_final: 0.6116 (m-80) REVERT: A 212 LEU cc_start: 0.8178 (tt) cc_final: 0.7905 (pp) REVERT: A 236 GLN cc_start: 0.7748 (mm-40) cc_final: 0.7000 (mm-40) REVERT: A 288 GLN cc_start: 0.7436 (pt0) cc_final: 0.6992 (pp30) REVERT: A 319 LYS cc_start: 0.6482 (pttm) cc_final: 0.6139 (pttm) REVERT: A 331 PHE cc_start: 0.6767 (m-80) cc_final: 0.6329 (m-80) REVERT: A 349 GLN cc_start: 0.7817 (pt0) cc_final: 0.7538 (pm20) REVERT: A 381 ASP cc_start: 0.7513 (m-30) cc_final: 0.7293 (m-30) REVERT: A 382 GLU cc_start: 0.7445 (mp0) cc_final: 0.7125 (mp0) REVERT: A 502 MET cc_start: 0.4080 (ppp) cc_final: 0.2897 (ppp) REVERT: A 589 MET cc_start: 0.8071 (mtm) cc_final: 0.7447 (mtm) REVERT: A 660 VAL cc_start: 0.7506 (p) cc_final: 0.7220 (m) REVERT: N 313 PHE cc_start: 0.8280 (t80) cc_final: 0.7920 (t80) REVERT: N 499 LEU cc_start: 0.7909 (mm) cc_final: 0.7644 (mp) REVERT: N 540 GLN cc_start: 0.7505 (mm110) cc_final: 0.7258 (mm110) REVERT: N 791 LYS cc_start: 0.6303 (tppt) cc_final: 0.6063 (ttmp) REVERT: N 820 GLU cc_start: 0.7169 (mp0) cc_final: 0.6811 (mp0) REVERT: N 832 GLN cc_start: 0.7123 (tm-30) cc_final: 0.6761 (tp-100) REVERT: N 867 LEU cc_start: 0.8337 (tp) cc_final: 0.8051 (tm) REVERT: N 946 TRP cc_start: 0.8071 (t-100) cc_final: 0.7788 (t-100) REVERT: N 997 GLN cc_start: 0.8338 (tp40) cc_final: 0.8112 (tp-100) REVERT: N 1069 LEU cc_start: 0.9006 (mm) cc_final: 0.8793 (mt) REVERT: N 1075 ASN cc_start: 0.7996 (m-40) cc_final: 0.7778 (m-40) REVERT: J 491 ASN cc_start: 0.7821 (t0) cc_final: 0.7364 (t0) REVERT: J 523 VAL cc_start: 0.7375 (OUTLIER) cc_final: 0.7153 (m) REVERT: J 524 GLU cc_start: 0.6737 (OUTLIER) cc_final: 0.6508 (mm-30) REVERT: J 533 GLU cc_start: 0.7610 (mp0) cc_final: 0.7384 (mm-30) REVERT: J 923 CYS cc_start: 0.8024 (t) cc_final: 0.7682 (t) REVERT: J 983 VAL cc_start: 0.7811 (p) cc_final: 0.7537 (m) REVERT: J 998 ILE cc_start: 0.8571 (tp) cc_final: 0.8230 (tp) REVERT: J 1029 LYS cc_start: 0.8267 (tptp) cc_final: 0.7871 (tppp) REVERT: J 1069 LEU cc_start: 0.8518 (mt) cc_final: 0.8282 (mp) REVERT: I 399 PRO cc_start: 0.8199 (Cg_endo) cc_final: 0.7901 (Cg_endo) REVERT: I 451 ILE cc_start: 0.7555 (mt) cc_final: 0.7295 (mp) REVERT: I 539 ILE cc_start: 0.8314 (mm) cc_final: 0.8093 (mp) REVERT: I 618 PHE cc_start: 0.7309 (p90) cc_final: 0.7044 (p90) REVERT: I 789 MET cc_start: 0.7583 (ttt) cc_final: 0.7216 (ttt) REVERT: I 900 TYR cc_start: 0.7421 (m-10) cc_final: 0.7210 (m-80) REVERT: I 958 LEU cc_start: 0.7987 (tp) cc_final: 0.7728 (tp) REVERT: I 1175 MET cc_start: 0.7357 (pmm) cc_final: 0.7018 (pmm) REVERT: F 95 TRP cc_start: 0.7337 (t60) cc_final: 0.7027 (t60) REVERT: F 209 VAL cc_start: 0.7548 (OUTLIER) cc_final: 0.6224 (m) REVERT: F 383 LYS cc_start: 0.7625 (mmmt) cc_final: 0.7210 (mmmt) REVERT: F 387 GLU cc_start: 0.6930 (pt0) cc_final: 0.6698 (pm20) REVERT: F 536 LYS cc_start: 0.8146 (tppt) cc_final: 0.7827 (mtpp) REVERT: F 883 MET cc_start: 0.7330 (tpp) cc_final: 0.6707 (tpp) REVERT: F 899 LEU cc_start: 0.8110 (tp) cc_final: 0.7777 (tm) REVERT: F 906 GLU cc_start: 0.7345 (mm-30) cc_final: 0.6999 (mp0) REVERT: F 910 LEU cc_start: 0.8298 (tp) cc_final: 0.7903 (tp) REVERT: F 927 ARG cc_start: 0.6968 (mtt-85) cc_final: 0.6617 (mmt180) REVERT: F 961 LYS cc_start: 0.7326 (mttt) cc_final: 0.6643 (mttt) REVERT: F 1070 THR cc_start: 0.8176 (t) cc_final: 0.7905 (p) REVERT: E 133 LEU cc_start: 0.6228 (tt) cc_final: 0.6000 (tt) REVERT: E 277 GLU cc_start: 0.7803 (mp0) cc_final: 0.7419 (pm20) REVERT: E 310 ARG cc_start: 0.6924 (mtt180) cc_final: 0.6583 (tpm170) REVERT: E 391 ASP cc_start: 0.6548 (t70) cc_final: 0.6302 (p0) REVERT: E 502 MET cc_start: 0.4098 (mmt) cc_final: 0.3852 (mmp) REVERT: D 28 ILE cc_start: 0.2743 (OUTLIER) cc_final: 0.2427 (mm) REVERT: C 39 HIS cc_start: 0.6876 (t70) cc_final: 0.6654 (t-90) REVERT: C 79 ARG cc_start: 0.7698 (ttt90) cc_final: 0.7342 (ttt90) REVERT: C 213 MET cc_start: 0.3323 (mmm) cc_final: 0.3100 (ttt) REVERT: C 220 MET cc_start: 0.3178 (mtt) cc_final: 0.2946 (mtt) REVERT: H 52 MET cc_start: 0.0595 (OUTLIER) cc_final: -0.0020 (ttp) REVERT: G 96 THR cc_start: 0.6594 (p) cc_final: 0.6367 (t) REVERT: G 220 MET cc_start: 0.4837 (mtt) cc_final: 0.4454 (mtt) REVERT: L 68 GLU cc_start: 0.8481 (tp30) cc_final: 0.7925 (tp30) REVERT: L 69 PHE cc_start: 0.8314 (t80) cc_final: 0.7595 (t80) REVERT: L 70 LEU cc_start: 0.8641 (OUTLIER) cc_final: 0.8378 (pp) REVERT: L 85 GLU cc_start: 0.4548 (mt-10) cc_final: 0.3872 (tm-30) REVERT: L 124 GLU cc_start: 0.7924 (tm-30) cc_final: 0.7721 (tp30) REVERT: L 125 MET cc_start: 0.7498 (mtt) cc_final: 0.7225 (mtt) REVERT: K 63 GLU cc_start: 0.8003 (mt-10) cc_final: 0.7477 (pt0) REVERT: K 67 LEU cc_start: 0.8403 (tp) cc_final: 0.8105 (mp) REVERT: K 69 GLU cc_start: 0.7461 (mm-30) cc_final: 0.7216 (mm-30) REVERT: K 77 ILE cc_start: 0.8676 (mp) cc_final: 0.8318 (pp) REVERT: K 98 THR cc_start: 0.7876 (t) cc_final: 0.7571 (p) REVERT: K 107 MET cc_start: 0.5818 (mmm) cc_final: 0.5525 (mmm) REVERT: K 109 ARG cc_start: 0.6754 (mtp85) cc_final: 0.6058 (mtp85) REVERT: K 113 PHE cc_start: 0.6523 (t80) cc_final: 0.6095 (t80) REVERT: K 115 TYR cc_start: 0.8638 (t80) cc_final: 0.7844 (t80) REVERT: K 127 THR cc_start: 0.6979 (t) cc_final: 0.6538 (p) REVERT: K 136 GLU cc_start: 0.7445 (tm-30) cc_final: 0.6986 (tm-30) REVERT: K 138 ILE cc_start: 0.8356 (mm) cc_final: 0.8027 (mp) REVERT: K 148 HIS cc_start: 0.6524 (t-170) cc_final: 0.6201 (t-170) REVERT: K 166 LEU cc_start: 0.7427 (tp) cc_final: 0.7141 (tm) REVERT: K 175 LEU cc_start: 0.6723 (OUTLIER) cc_final: 0.6360 (mt) REVERT: K 182 ARG cc_start: 0.6381 (mmt90) cc_final: 0.5742 (mmm-85) REVERT: K 200 MET cc_start: 0.7838 (mtt) cc_final: 0.7597 (mtt) REVERT: K 204 HIS cc_start: 0.6920 (t-90) cc_final: 0.6668 (t-90) REVERT: K 227 SER cc_start: 0.6629 (p) cc_final: 0.6420 (t) REVERT: K 238 MET cc_start: 0.7611 (ttp) cc_final: 0.7194 (ttp) REVERT: K 241 MET cc_start: 0.7198 (mtp) cc_final: 0.6982 (mtp) REVERT: K 253 GLU cc_start: 0.8423 (pt0) cc_final: 0.7926 (pm20) REVERT: K 262 LYS cc_start: 0.8375 (mmtm) cc_final: 0.8105 (mmtm) REVERT: K 287 PHE cc_start: 0.8221 (t80) cc_final: 0.7982 (t80) REVERT: K 288 PHE cc_start: 0.7986 (m-80) cc_final: 0.7759 (m-10) REVERT: K 353 ARG cc_start: 0.7325 (ptm-80) cc_final: 0.7056 (ptm-80) REVERT: P 12 GLU cc_start: 0.8301 (mm-30) cc_final: 0.7773 (mm-30) REVERT: P 66 PHE cc_start: 0.8805 (t80) cc_final: 0.8149 (t80) REVERT: P 69 PHE cc_start: 0.8225 (t80) cc_final: 0.7335 (t80) REVERT: P 84 GLU cc_start: 0.8795 (mt-10) cc_final: 0.8131 (tp30) REVERT: P 121 GLU cc_start: 0.7153 (tt0) cc_final: 0.6581 (tt0) REVERT: P 125 MET cc_start: 0.8031 (mtt) cc_final: 0.7740 (mtt) REVERT: P 126 ILE cc_start: 0.4999 (OUTLIER) cc_final: 0.4736 (mp) REVERT: O 88 ILE cc_start: 0.7149 (pp) cc_final: 0.6920 (pp) REVERT: O 109 ARG cc_start: 0.7523 (mtp85) cc_final: 0.7160 (mtp85) REVERT: O 113 PHE cc_start: 0.5586 (t80) cc_final: 0.5264 (t80) REVERT: O 129 LYS cc_start: 0.7899 (mtmm) cc_final: 0.7518 (pmtt) REVERT: O 204 HIS cc_start: 0.7327 (t-90) cc_final: 0.6853 (t70) REVERT: O 237 LEU cc_start: 0.8134 (tm) cc_final: 0.7482 (mp) REVERT: O 240 ARG cc_start: 0.7665 (mpp80) cc_final: 0.7054 (mpp80) REVERT: O 249 PHE cc_start: 0.5782 (m-80) cc_final: 0.5080 (m-10) REVERT: O 257 TYR cc_start: 0.6766 (m-80) cc_final: 0.6484 (m-80) REVERT: O 323 ARG cc_start: 0.8463 (tpm170) cc_final: 0.7991 (tpm170) outliers start: 205 outliers final: 131 residues processed: 2015 average time/residue: 1.5217 time to fit residues: 4193.3685 Evaluate side-chains 1950 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 142 poor density : 1808 time to evaluate : 7.027 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 THR Chi-restraints excluded: chain B residue 214 ARG Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 377 VAL Chi-restraints excluded: chain B residue 506 LEU Chi-restraints excluded: chain B residue 519 THR Chi-restraints excluded: chain B residue 573 VAL Chi-restraints excluded: chain B residue 646 ILE Chi-restraints excluded: chain B residue 721 ASP Chi-restraints excluded: chain B residue 743 LEU Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 756 ILE Chi-restraints excluded: chain B residue 757 THR Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 775 SER Chi-restraints excluded: chain B residue 850 GLN Chi-restraints excluded: chain B residue 874 ILE Chi-restraints excluded: chain B residue 886 GLU Chi-restraints excluded: chain B residue 905 SER Chi-restraints excluded: chain B residue 920 ASN Chi-restraints excluded: chain B residue 963 LEU Chi-restraints excluded: chain B residue 973 THR Chi-restraints excluded: chain B residue 977 MET Chi-restraints excluded: chain B residue 1023 ASP Chi-restraints excluded: chain B residue 1040 SER Chi-restraints excluded: chain B residue 1057 THR Chi-restraints excluded: chain B residue 1082 VAL Chi-restraints excluded: chain B residue 1092 ILE Chi-restraints excluded: chain M residue 57 LEU Chi-restraints excluded: chain M residue 485 SER Chi-restraints excluded: chain M residue 563 THR Chi-restraints excluded: chain M residue 569 SER Chi-restraints excluded: chain M residue 666 HIS Chi-restraints excluded: chain M residue 890 ILE Chi-restraints excluded: chain M residue 916 PHE Chi-restraints excluded: chain M residue 1115 LEU Chi-restraints excluded: chain M residue 1118 VAL Chi-restraints excluded: chain A residue 6 ASN Chi-restraints excluded: chain A residue 107 SER Chi-restraints excluded: chain A residue 123 THR Chi-restraints excluded: chain A residue 151 SER Chi-restraints excluded: chain A residue 156 ILE Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 915 MET Chi-restraints excluded: chain A residue 1091 VAL Chi-restraints excluded: chain A residue 1118 VAL Chi-restraints excluded: chain N residue 220 VAL Chi-restraints excluded: chain N residue 225 SER Chi-restraints excluded: chain N residue 289 SER Chi-restraints excluded: chain N residue 519 THR Chi-restraints excluded: chain N residue 572 THR Chi-restraints excluded: chain N residue 626 ILE Chi-restraints excluded: chain N residue 674 SER Chi-restraints excluded: chain N residue 676 THR Chi-restraints excluded: chain N residue 681 GLU Chi-restraints excluded: chain N residue 748 LEU Chi-restraints excluded: chain N residue 766 ILE Chi-restraints excluded: chain N residue 793 SER Chi-restraints excluded: chain N residue 827 SER Chi-restraints excluded: chain N residue 848 VAL Chi-restraints excluded: chain N residue 866 GLU Chi-restraints excluded: chain N residue 872 LEU Chi-restraints excluded: chain N residue 873 LYS Chi-restraints excluded: chain N residue 875 ARG Chi-restraints excluded: chain N residue 919 GLN Chi-restraints excluded: chain N residue 925 LEU Chi-restraints excluded: chain N residue 1057 THR Chi-restraints excluded: chain N residue 1065 THR Chi-restraints excluded: chain N residue 1092 ILE Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 308 ASP Chi-restraints excluded: chain J residue 355 ILE Chi-restraints excluded: chain J residue 356 LYS Chi-restraints excluded: chain J residue 523 VAL Chi-restraints excluded: chain J residue 524 GLU Chi-restraints excluded: chain J residue 556 PRO Chi-restraints excluded: chain J residue 573 VAL Chi-restraints excluded: chain J residue 667 GLN Chi-restraints excluded: chain J residue 747 LEU Chi-restraints excluded: chain J residue 748 LEU Chi-restraints excluded: chain J residue 757 THR Chi-restraints excluded: chain J residue 766 ILE Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 848 VAL Chi-restraints excluded: chain J residue 931 ASP Chi-restraints excluded: chain J residue 939 THR Chi-restraints excluded: chain J residue 957 ILE Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 363 LYS Chi-restraints excluded: chain I residue 501 HIS Chi-restraints excluded: chain I residue 562 ILE Chi-restraints excluded: chain I residue 788 THR Chi-restraints excluded: chain I residue 813 LEU Chi-restraints excluded: chain I residue 916 PHE Chi-restraints excluded: chain I residue 923 ILE Chi-restraints excluded: chain I residue 926 VAL Chi-restraints excluded: chain I residue 935 LEU Chi-restraints excluded: chain I residue 1160 ASP Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 170 LEU Chi-restraints excluded: chain F residue 209 VAL Chi-restraints excluded: chain F residue 343 GLU Chi-restraints excluded: chain F residue 471 VAL Chi-restraints excluded: chain F residue 485 ASN Chi-restraints excluded: chain F residue 495 VAL Chi-restraints excluded: chain F residue 681 GLU Chi-restraints excluded: chain F residue 721 ASP Chi-restraints excluded: chain F residue 724 THR Chi-restraints excluded: chain F residue 748 LEU Chi-restraints excluded: chain F residue 796 ILE Chi-restraints excluded: chain F residue 844 GLU Chi-restraints excluded: chain F residue 949 LEU Chi-restraints excluded: chain F residue 1092 ILE Chi-restraints excluded: chain E residue 9 VAL Chi-restraints excluded: chain E residue 29 VAL Chi-restraints excluded: chain E residue 44 VAL Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain E residue 347 GLN Chi-restraints excluded: chain E residue 448 THR Chi-restraints excluded: chain E residue 460 ILE Chi-restraints excluded: chain E residue 561 THR Chi-restraints excluded: chain E residue 1105 ILE Chi-restraints excluded: chain E residue 1118 VAL Chi-restraints excluded: chain E residue 1201 THR Chi-restraints excluded: chain D residue 28 ILE Chi-restraints excluded: chain C residue 146 ILE Chi-restraints excluded: chain C residue 260 THR Chi-restraints excluded: chain H residue 52 MET Chi-restraints excluded: chain G residue 162 MET Chi-restraints excluded: chain G residue 260 THR Chi-restraints excluded: chain L residue 70 LEU Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain K residue 116 LEU Chi-restraints excluded: chain K residue 162 MET Chi-restraints excluded: chain K residue 175 LEU Chi-restraints excluded: chain K residue 260 THR Chi-restraints excluded: chain K residue 306 LYS Chi-restraints excluded: chain P residue 126 ILE Chi-restraints excluded: chain O residue 175 LEU Chi-restraints excluded: chain O residue 260 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 851 optimal weight: 10.0000 chunk 764 optimal weight: 5.9990 chunk 423 optimal weight: 0.7980 chunk 260 optimal weight: 0.6980 chunk 515 optimal weight: 1.9990 chunk 408 optimal weight: 0.8980 chunk 790 optimal weight: 30.0000 chunk 305 optimal weight: 0.0770 chunk 480 optimal weight: 0.7980 chunk 588 optimal weight: 0.7980 chunk 915 optimal weight: 8.9990 overall best weight: 0.6338 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 468 GLN B 527 GLN ** B 589 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 799 HIS B 817 HIS ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 918 GLN B 978 ASN B1048 GLN ** B1056 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 90 HIS ** M 323 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M1080 GLN M1116 ASN ** A 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 163 ASN ** A 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 229 HIS A 441 GLN ** A 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A1223 GLN N 85 GLN N 423 ASN ** N 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 491 ASN N 496 HIS N 544 ASN ** N 600 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 840 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 850 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 856 HIS ** N 863 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 935 ASN N 966 GLN ** N1019 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 141 GLN ** J 389 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 600 ASN J 607 GLN J 864 ASN ** J 929 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 966 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1013 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1056 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 523 GLN I 529 GLN ** I 925 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1073 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 51 HIS F 141 GLN F 273 ASN ** F 275 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 315 GLN F 478 ASN ** F 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 527 GLN ** F 740 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 776 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 909 GLN E 163 ASN ** E 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 198 ASN ** E 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 344 ASN E 489 ASN ** E 559 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 579 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E1223 GLN ** C 39 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 86 ASN H 43 ASN ** K 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 290 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6818 moved from start: 0.1248 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.088 83144 Z= 0.239 Angle : 0.777 40.207 112548 Z= 0.371 Chirality : 0.045 0.271 12504 Planarity : 0.006 0.095 14528 Dihedral : 6.807 69.180 11380 Min Nonbonded Distance : 2.006 Molprobity Statistics. All-atom Clashscore : 17.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.58 % Favored : 97.42 % Rotamer: Outliers : 5.37 % Allowed : 25.81 % Favored : 68.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.19 (0.08), residues: 10068 helix: 0.25 (0.07), residues: 5040 sheet: -0.69 (0.27), residues: 356 loop : -0.36 (0.09), residues: 4672 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.002 TRP A 823 HIS 0.011 0.001 HIS M 960 PHE 0.039 0.002 PHE E 218 TYR 0.028 0.002 TYR A 171 ARG 0.010 0.001 ARG O 317 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2356 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 481 poor density : 1875 time to evaluate : 6.836 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 108 LYS cc_start: 0.7545 (mttp) cc_final: 0.7173 (mtpt) REVERT: B 144 ARG cc_start: 0.6982 (ttm110) cc_final: 0.6729 (ttp80) REVERT: B 184 GLU cc_start: 0.8103 (mm-30) cc_final: 0.7768 (tp30) REVERT: B 286 GLU cc_start: 0.6620 (tm-30) cc_final: 0.6207 (tm-30) REVERT: B 290 HIS cc_start: 0.7350 (m170) cc_final: 0.7139 (m170) REVERT: B 458 LEU cc_start: 0.8647 (OUTLIER) cc_final: 0.8435 (mm) REVERT: B 464 ILE cc_start: 0.8128 (tt) cc_final: 0.7880 (tp) REVERT: B 566 TYR cc_start: 0.7686 (m-10) cc_final: 0.6963 (m-80) REVERT: B 591 VAL cc_start: 0.8693 (t) cc_final: 0.8466 (p) REVERT: B 748 LEU cc_start: 0.6564 (OUTLIER) cc_final: 0.5964 (mm) REVERT: B 826 LEU cc_start: 0.8327 (mt) cc_final: 0.7969 (mt) REVERT: B 850 GLN cc_start: 0.8050 (pt0) cc_final: 0.7587 (pm20) REVERT: B 878 TRP cc_start: 0.7175 (m-90) cc_final: 0.6947 (m-90) REVERT: B 906 GLU cc_start: 0.6827 (mt-10) cc_final: 0.6544 (mt-10) REVERT: B 927 ARG cc_start: 0.7317 (ptm160) cc_final: 0.7083 (pmm-80) REVERT: B 958 VAL cc_start: 0.8232 (t) cc_final: 0.7942 (m) REVERT: B 968 THR cc_start: 0.7277 (p) cc_final: 0.6606 (p) REVERT: B 972 MET cc_start: 0.5866 (mpt) cc_final: 0.5472 (mtm) REVERT: B 974 MET cc_start: 0.6356 (ttp) cc_final: 0.5838 (ttp) REVERT: B 975 TYR cc_start: 0.7105 (m-80) cc_final: 0.6300 (m-80) REVERT: B 984 GLU cc_start: 0.7832 (mm-30) cc_final: 0.7529 (mm-30) REVERT: B 997 GLN cc_start: 0.7718 (tm-30) cc_final: 0.7245 (tm-30) REVERT: B 1015 GLU cc_start: 0.7180 (pt0) cc_final: 0.6937 (pt0) REVERT: B 1029 LYS cc_start: 0.8496 (tppt) cc_final: 0.8087 (tppt) REVERT: B 1051 MET cc_start: 0.6916 (mtp) cc_final: 0.5587 (mtp) REVERT: M 298 ARG cc_start: 0.7483 (mmt90) cc_final: 0.7061 (mtt90) REVERT: M 310 ARG cc_start: 0.7449 (OUTLIER) cc_final: 0.6710 (ptm160) REVERT: M 386 ASN cc_start: 0.7547 (t0) cc_final: 0.7273 (t0) REVERT: M 415 GLU cc_start: 0.7646 (mm-30) cc_final: 0.7178 (mp0) REVERT: M 523 GLN cc_start: 0.8361 (tm-30) cc_final: 0.8119 (tm-30) REVERT: M 541 GLU cc_start: 0.7398 (tp30) cc_final: 0.7138 (tp30) REVERT: M 557 THR cc_start: 0.8065 (t) cc_final: 0.7854 (p) REVERT: M 583 LEU cc_start: 0.8131 (OUTLIER) cc_final: 0.7811 (tm) REVERT: M 587 ARG cc_start: 0.7765 (mtp85) cc_final: 0.7440 (ptp90) REVERT: M 872 PRO cc_start: 0.7999 (Cg_endo) cc_final: 0.7759 (Cg_exo) REVERT: M 915 MET cc_start: 0.6229 (mtp) cc_final: 0.6008 (mtp) REVERT: M 947 MET cc_start: 0.7252 (mmp) cc_final: 0.6988 (mmp) REVERT: M 1144 SER cc_start: 0.7561 (m) cc_final: 0.7158 (t) REVERT: M 1202 TYR cc_start: 0.5914 (m-80) cc_final: 0.5620 (m-80) REVERT: A 12 ASP cc_start: 0.6001 (m-30) cc_final: 0.5515 (m-30) REVERT: A 49 TYR cc_start: 0.6680 (m-80) cc_final: 0.6263 (m-80) REVERT: A 51 ILE cc_start: 0.7470 (tp) cc_final: 0.7240 (tp) REVERT: A 61 TYR cc_start: 0.7345 (m-10) cc_final: 0.6695 (m-10) REVERT: A 64 ASN cc_start: 0.7258 (m-40) cc_final: 0.6963 (m-40) REVERT: A 78 GLU cc_start: 0.7466 (mt-10) cc_final: 0.7248 (mt-10) REVERT: A 94 ARG cc_start: 0.7145 (OUTLIER) cc_final: 0.6883 (mtt180) REVERT: A 181 PHE cc_start: 0.6485 (m-80) cc_final: 0.6144 (m-80) REVERT: A 212 LEU cc_start: 0.8141 (tt) cc_final: 0.7852 (pp) REVERT: A 220 VAL cc_start: 0.8534 (OUTLIER) cc_final: 0.8250 (t) REVERT: A 236 GLN cc_start: 0.7752 (mm-40) cc_final: 0.6967 (mm-40) REVERT: A 237 HIS cc_start: 0.7385 (m-70) cc_final: 0.7107 (m-70) REVERT: A 277 GLU cc_start: 0.7624 (tp30) cc_final: 0.7108 (tp30) REVERT: A 288 GLN cc_start: 0.7345 (pt0) cc_final: 0.6953 (pp30) REVERT: A 331 PHE cc_start: 0.6826 (m-80) cc_final: 0.6489 (m-80) REVERT: A 388 HIS cc_start: 0.6653 (m-70) cc_final: 0.6275 (t70) REVERT: A 502 MET cc_start: 0.4405 (OUTLIER) cc_final: 0.3469 (ppp) REVERT: A 511 TYR cc_start: 0.7179 (m-10) cc_final: 0.6967 (m-10) REVERT: A 586 LEU cc_start: 0.8395 (OUTLIER) cc_final: 0.8041 (pt) REVERT: A 589 MET cc_start: 0.8020 (mtm) cc_final: 0.7394 (mtm) REVERT: A 594 PHE cc_start: 0.6219 (t80) cc_final: 0.5830 (t80) REVERT: A 888 MET cc_start: 0.6955 (OUTLIER) cc_final: 0.6488 (tmm) REVERT: A 903 MET cc_start: 0.8143 (pmm) cc_final: 0.7824 (pmm) REVERT: A 1100 MET cc_start: 0.0890 (ttm) cc_final: 0.0192 (mtm) REVERT: N 312 LEU cc_start: 0.8225 (OUTLIER) cc_final: 0.7971 (tt) REVERT: N 313 PHE cc_start: 0.8274 (t80) cc_final: 0.7808 (t80) REVERT: N 480 SER cc_start: 0.6991 (OUTLIER) cc_final: 0.6046 (t) REVERT: N 499 LEU cc_start: 0.7966 (OUTLIER) cc_final: 0.7715 (mp) REVERT: N 776 GLN cc_start: 0.7712 (tm-30) cc_final: 0.7439 (tm-30) REVERT: N 802 THR cc_start: 0.7931 (m) cc_final: 0.7616 (p) REVERT: N 820 GLU cc_start: 0.7101 (mp0) cc_final: 0.6576 (mp0) REVERT: N 838 LYS cc_start: 0.7991 (OUTLIER) cc_final: 0.7674 (ptpp) REVERT: N 844 GLU cc_start: 0.7426 (mp0) cc_final: 0.6968 (pm20) REVERT: N 866 GLU cc_start: 0.7265 (OUTLIER) cc_final: 0.6893 (mp0) REVERT: N 890 ARG cc_start: 0.7792 (OUTLIER) cc_final: 0.7402 (mtp180) REVERT: N 918 GLN cc_start: 0.4414 (OUTLIER) cc_final: 0.4156 (pp30) REVERT: N 1029 LYS cc_start: 0.8245 (OUTLIER) cc_final: 0.8016 (ttmm) REVERT: N 1034 GLU cc_start: 0.6697 (mm-30) cc_final: 0.6461 (mm-30) REVERT: N 1036 GLN cc_start: 0.7829 (mm-40) cc_final: 0.7462 (mm-40) REVERT: N 1071 LYS cc_start: 0.7983 (mtpp) cc_final: 0.7534 (mtpp) REVERT: N 1075 ASN cc_start: 0.8046 (m-40) cc_final: 0.7759 (m-40) REVERT: J 331 LYS cc_start: 0.7893 (mtpt) cc_final: 0.7623 (mtpt) REVERT: J 386 GLN cc_start: 0.7896 (tp40) cc_final: 0.7654 (mm-40) REVERT: J 491 ASN cc_start: 0.7624 (t0) cc_final: 0.7297 (t0) REVERT: J 521 GLN cc_start: 0.7474 (mt0) cc_final: 0.7135 (mt0) REVERT: J 533 GLU cc_start: 0.7339 (mp0) cc_final: 0.7132 (mm-30) REVERT: J 596 ASP cc_start: 0.7083 (m-30) cc_final: 0.6835 (m-30) REVERT: J 818 GLU cc_start: 0.4927 (OUTLIER) cc_final: 0.4583 (pt0) REVERT: J 851 GLN cc_start: 0.7788 (mm-40) cc_final: 0.7557 (mm-40) REVERT: J 909 GLN cc_start: 0.7811 (mm-40) cc_final: 0.7571 (tp40) REVERT: J 923 CYS cc_start: 0.7980 (t) cc_final: 0.7736 (t) REVERT: J 941 PHE cc_start: 0.8602 (t80) cc_final: 0.8012 (t80) REVERT: J 983 VAL cc_start: 0.7871 (p) cc_final: 0.7630 (m) REVERT: J 998 ILE cc_start: 0.8593 (OUTLIER) cc_final: 0.8278 (tp) REVERT: J 1001 GLU cc_start: 0.7500 (mt-10) cc_final: 0.7209 (pt0) REVERT: J 1026 ARG cc_start: 0.7510 (ttm-80) cc_final: 0.7010 (mtp-110) REVERT: J 1029 LYS cc_start: 0.8285 (tptp) cc_final: 0.7881 (tppp) REVERT: J 1069 LEU cc_start: 0.8544 (mt) cc_final: 0.8287 (mp) REVERT: I 170 PHE cc_start: 0.8279 (m-10) cc_final: 0.8075 (m-10) REVERT: I 538 MET cc_start: 0.8077 (mmm) cc_final: 0.7725 (tpt) REVERT: I 787 TYR cc_start: 0.6981 (m-80) cc_final: 0.6651 (t80) REVERT: I 789 MET cc_start: 0.6953 (ttt) cc_final: 0.6461 (ttt) REVERT: I 900 TYR cc_start: 0.7572 (m-10) cc_final: 0.7276 (m-10) REVERT: I 927 MET cc_start: 0.8056 (mtp) cc_final: 0.7749 (mtm) REVERT: F 222 GLU cc_start: 0.6966 (pm20) cc_final: 0.6586 (pm20) REVERT: F 250 ASN cc_start: 0.8283 (OUTLIER) cc_final: 0.8033 (t0) REVERT: F 309 ASP cc_start: 0.7743 (t0) cc_final: 0.7444 (t0) REVERT: F 311 VAL cc_start: 0.8387 (OUTLIER) cc_final: 0.8119 (m) REVERT: F 318 ASP cc_start: 0.6762 (OUTLIER) cc_final: 0.6346 (p0) REVERT: F 383 LYS cc_start: 0.7345 (mmmt) cc_final: 0.7129 (mmmt) REVERT: F 391 LEU cc_start: 0.7616 (mt) cc_final: 0.7052 (mt) REVERT: F 448 TYR cc_start: 0.7562 (t80) cc_final: 0.7339 (t80) REVERT: F 452 LYS cc_start: 0.7310 (OUTLIER) cc_final: 0.7023 (mmmm) REVERT: F 464 ILE cc_start: 0.8219 (tp) cc_final: 0.7909 (tp) REVERT: F 536 LYS cc_start: 0.7886 (tppt) cc_final: 0.7655 (tppp) REVERT: F 641 LEU cc_start: 0.7951 (tm) cc_final: 0.7739 (tt) REVERT: F 791 LYS cc_start: 0.7860 (ptmt) cc_final: 0.7654 (ptmt) REVERT: F 883 MET cc_start: 0.7107 (tpp) cc_final: 0.6819 (tpp) REVERT: F 884 GLU cc_start: 0.7073 (OUTLIER) cc_final: 0.6442 (pp20) REVERT: F 899 LEU cc_start: 0.8143 (tp) cc_final: 0.7767 (tm) REVERT: F 906 GLU cc_start: 0.7403 (mm-30) cc_final: 0.7101 (mm-30) REVERT: F 915 LEU cc_start: 0.8341 (OUTLIER) cc_final: 0.8056 (tm) REVERT: F 926 ASN cc_start: 0.7842 (m110) cc_final: 0.7391 (p0) REVERT: F 927 ARG cc_start: 0.6995 (mtt-85) cc_final: 0.6418 (mmt90) REVERT: F 961 LYS cc_start: 0.7089 (mttt) cc_final: 0.6423 (mttt) REVERT: F 1032 PHE cc_start: 0.8163 (t80) cc_final: 0.7948 (t80) REVERT: F 1035 PHE cc_start: 0.8350 (t80) cc_final: 0.7447 (t80) REVERT: F 1037 LYS cc_start: 0.8179 (ptmm) cc_final: 0.7975 (ptpp) REVERT: F 1068 TYR cc_start: 0.7379 (m-80) cc_final: 0.6581 (m-80) REVERT: F 1070 THR cc_start: 0.8136 (t) cc_final: 0.7812 (p) REVERT: F 1074 MET cc_start: 0.7637 (tpp) cc_final: 0.7429 (tpp) REVERT: E 133 LEU cc_start: 0.6163 (tt) cc_final: 0.5618 (tt) REVERT: E 248 ARG cc_start: 0.6617 (mmm-85) cc_final: 0.6225 (mmm-85) REVERT: E 253 LYS cc_start: 0.6197 (tptp) cc_final: 0.5373 (tptp) REVERT: E 284 ILE cc_start: 0.8225 (OUTLIER) cc_final: 0.7917 (pp) REVERT: E 310 ARG cc_start: 0.6874 (mtt180) cc_final: 0.6490 (tpm170) REVERT: E 391 ASP cc_start: 0.6594 (t70) cc_final: 0.6324 (p0) REVERT: E 483 TYR cc_start: 0.6155 (OUTLIER) cc_final: 0.5899 (t80) REVERT: E 594 PHE cc_start: 0.6416 (t80) cc_final: 0.5891 (t80) REVERT: E 662 ARG cc_start: 0.7639 (tmm160) cc_final: 0.7429 (tmm160) REVERT: E 903 MET cc_start: 0.6901 (OUTLIER) cc_final: 0.6614 (pmm) REVERT: D 28 ILE cc_start: 0.3244 (OUTLIER) cc_final: 0.2965 (mm) REVERT: D 77 MET cc_start: -0.1709 (mmt) cc_final: -0.2395 (mmt) REVERT: C 19 ASN cc_start: 0.6810 (t0) cc_final: 0.6358 (t0) REVERT: C 79 ARG cc_start: 0.7558 (ttt90) cc_final: 0.7172 (ttt90) REVERT: C 213 MET cc_start: 0.3729 (mmm) cc_final: 0.3405 (ttt) REVERT: C 220 MET cc_start: 0.3494 (mtt) cc_final: 0.3279 (mtt) REVERT: C 306 LYS cc_start: 0.2302 (OUTLIER) cc_final: 0.1973 (ttmm) REVERT: C 367 ARG cc_start: 0.0394 (OUTLIER) cc_final: 0.0067 (ptp-110) REVERT: H 52 MET cc_start: 0.1070 (OUTLIER) cc_final: 0.0463 (ttp) REVERT: H 145 MET cc_start: -0.2906 (ttm) cc_final: -0.3421 (ttm) REVERT: G 20 TYR cc_start: 0.6884 (m-80) cc_final: 0.6246 (m-80) REVERT: G 68 ARG cc_start: 0.6780 (mtt180) cc_final: 0.6489 (mtt90) REVERT: G 96 THR cc_start: 0.6491 (p) cc_final: 0.6072 (t) REVERT: G 131 MET cc_start: 0.6013 (mtp) cc_final: 0.5763 (mtp) REVERT: G 220 MET cc_start: 0.4764 (mtt) cc_final: 0.4374 (mtt) REVERT: G 306 LYS cc_start: 0.0903 (OUTLIER) cc_final: 0.0606 (ttmm) REVERT: G 367 ARG cc_start: 0.3667 (OUTLIER) cc_final: 0.2579 (ptp-110) REVERT: L 68 GLU cc_start: 0.8125 (tp30) cc_final: 0.7505 (tp30) REVERT: L 70 LEU cc_start: 0.8256 (OUTLIER) cc_final: 0.8038 (pp) REVERT: L 88 GLU cc_start: 0.7587 (tp30) cc_final: 0.6752 (tp30) REVERT: L 110 MET cc_start: 0.7022 (tmm) cc_final: 0.6586 (mpp) REVERT: L 124 GLU cc_start: 0.7478 (tm-30) cc_final: 0.7191 (tp30) REVERT: L 125 MET cc_start: 0.7209 (mtt) cc_final: 0.6982 (mtt) REVERT: K 49 LYS cc_start: 0.7693 (ttpp) cc_final: 0.7263 (ttmm) REVERT: K 63 GLU cc_start: 0.7791 (mt-10) cc_final: 0.7446 (mt-10) REVERT: K 67 LEU cc_start: 0.8498 (tp) cc_final: 0.8140 (mp) REVERT: K 69 GLU cc_start: 0.7361 (mm-30) cc_final: 0.7004 (mm-30) REVERT: K 77 ILE cc_start: 0.8509 (OUTLIER) cc_final: 0.8258 (pp) REVERT: K 109 ARG cc_start: 0.6814 (mtp85) cc_final: 0.6156 (mtp85) REVERT: K 113 PHE cc_start: 0.6631 (t80) cc_final: 0.6298 (t80) REVERT: K 115 TYR cc_start: 0.8486 (t80) cc_final: 0.7712 (t80) REVERT: K 136 GLU cc_start: 0.7544 (tm-30) cc_final: 0.7164 (tm-30) REVERT: K 141 LEU cc_start: 0.8491 (mp) cc_final: 0.8184 (mp) REVERT: K 171 PHE cc_start: 0.7228 (m-10) cc_final: 0.6937 (m-10) REVERT: K 200 MET cc_start: 0.7875 (mtt) cc_final: 0.7623 (mtt) REVERT: K 238 MET cc_start: 0.7628 (ttp) cc_final: 0.7194 (ttp) REVERT: K 248 GLN cc_start: 0.8034 (pm20) cc_final: 0.7808 (pm20) REVERT: K 253 GLU cc_start: 0.8442 (pt0) cc_final: 0.7965 (pm20) REVERT: K 262 LYS cc_start: 0.8117 (mmtm) cc_final: 0.7860 (mmtm) REVERT: K 287 PHE cc_start: 0.8305 (t80) cc_final: 0.8047 (t80) REVERT: K 320 TYR cc_start: 0.7366 (m-80) cc_final: 0.6888 (m-10) REVERT: K 341 ARG cc_start: 0.7375 (tmm-80) cc_final: 0.6755 (tmm-80) REVERT: K 347 ILE cc_start: 0.6118 (OUTLIER) cc_final: 0.5873 (tp) REVERT: K 355 TYR cc_start: 0.7966 (m-80) cc_final: 0.7538 (m-80) REVERT: K 360 LYS cc_start: 0.7069 (mtpt) cc_final: 0.6864 (mtpt) REVERT: K 366 ASN cc_start: 0.7214 (m-40) cc_final: 0.6750 (m-40) REVERT: K 373 ASN cc_start: 0.6871 (m-40) cc_final: 0.6510 (m-40) REVERT: K 374 THR cc_start: 0.8045 (p) cc_final: 0.7713 (t) REVERT: P 66 PHE cc_start: 0.8327 (t80) cc_final: 0.7728 (t80) REVERT: P 69 PHE cc_start: 0.7808 (t80) cc_final: 0.7156 (t80) REVERT: P 84 GLU cc_start: 0.8624 (mt-10) cc_final: 0.8001 (tp30) REVERT: P 88 GLU cc_start: 0.8022 (OUTLIER) cc_final: 0.6335 (mm-30) REVERT: P 110 MET cc_start: 0.5580 (mtt) cc_final: 0.5335 (mtm) REVERT: P 125 MET cc_start: 0.7817 (mtt) cc_final: 0.7329 (mtt) REVERT: O 24 GLU cc_start: 0.6423 (pt0) cc_final: 0.6197 (pt0) REVERT: O 67 LEU cc_start: 0.8381 (mm) cc_final: 0.8166 (mm) REVERT: O 73 LYS cc_start: 0.8222 (ttmm) cc_final: 0.7927 (ttmm) REVERT: O 79 ARG cc_start: 0.7841 (ttt180) cc_final: 0.7592 (ttt90) REVERT: O 94 TYR cc_start: 0.6762 (m-10) cc_final: 0.6244 (m-10) REVERT: O 109 ARG cc_start: 0.7573 (mtp85) cc_final: 0.7228 (mtp85) REVERT: O 113 PHE cc_start: 0.5694 (t80) cc_final: 0.5429 (t80) REVERT: O 138 ILE cc_start: 0.7788 (mm) cc_final: 0.7576 (tt) REVERT: O 165 LYS cc_start: 0.7217 (mmmt) cc_final: 0.6892 (mmmt) REVERT: O 204 HIS cc_start: 0.7338 (t-90) cc_final: 0.6967 (t-90) REVERT: O 232 HIS cc_start: 0.7161 (t-90) cc_final: 0.6353 (t-90) REVERT: O 237 LEU cc_start: 0.8141 (tm) cc_final: 0.7052 (mp) REVERT: O 240 ARG cc_start: 0.7510 (mpp80) cc_final: 0.7057 (mpp80) REVERT: O 249 PHE cc_start: 0.5717 (m-80) cc_final: 0.5109 (m-10) REVERT: O 257 TYR cc_start: 0.6241 (m-80) cc_final: 0.5973 (m-80) REVERT: O 323 ARG cc_start: 0.8638 (tpm170) cc_final: 0.8140 (tpm170) outliers start: 481 outliers final: 217 residues processed: 2167 average time/residue: 1.4699 time to fit residues: 4371.2950 Evaluate side-chains 2076 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 255 poor density : 1821 time to evaluate : 6.746 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 234 LEU Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 291 ASN Chi-restraints excluded: chain B residue 292 THR Chi-restraints excluded: chain B residue 458 LEU Chi-restraints excluded: chain B residue 505 ARG Chi-restraints excluded: chain B residue 506 LEU Chi-restraints excluded: chain B residue 519 THR Chi-restraints excluded: chain B residue 535 VAL Chi-restraints excluded: chain B residue 565 ILE Chi-restraints excluded: chain B residue 638 LEU Chi-restraints excluded: chain B residue 646 ILE Chi-restraints excluded: chain B residue 743 LEU Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 756 ILE Chi-restraints excluded: chain B residue 757 THR Chi-restraints excluded: chain B residue 789 THR Chi-restraints excluded: chain B residue 886 GLU Chi-restraints excluded: chain B residue 963 LEU Chi-restraints excluded: chain B residue 973 THR Chi-restraints excluded: chain B residue 977 MET Chi-restraints excluded: chain B residue 983 VAL Chi-restraints excluded: chain B residue 1057 THR Chi-restraints excluded: chain B residue 1082 VAL Chi-restraints excluded: chain B residue 1091 LEU Chi-restraints excluded: chain B residue 1092 ILE Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 57 LEU Chi-restraints excluded: chain M residue 97 ASP Chi-restraints excluded: chain M residue 151 SER Chi-restraints excluded: chain M residue 310 ARG Chi-restraints excluded: chain M residue 375 VAL Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 501 HIS Chi-restraints excluded: chain M residue 509 LYS Chi-restraints excluded: chain M residue 563 THR Chi-restraints excluded: chain M residue 583 LEU Chi-restraints excluded: chain M residue 826 ILE Chi-restraints excluded: chain M residue 855 THR Chi-restraints excluded: chain M residue 901 LEU Chi-restraints excluded: chain M residue 916 PHE Chi-restraints excluded: chain M residue 1081 LYS Chi-restraints excluded: chain M residue 1118 VAL Chi-restraints excluded: chain A residue 6 ASN Chi-restraints excluded: chain A residue 71 LYS Chi-restraints excluded: chain A residue 94 ARG Chi-restraints excluded: chain A residue 105 SER Chi-restraints excluded: chain A residue 151 SER Chi-restraints excluded: chain A residue 156 ILE Chi-restraints excluded: chain A residue 162 VAL Chi-restraints excluded: chain A residue 172 ILE Chi-restraints excluded: chain A residue 220 VAL Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 330 LEU Chi-restraints excluded: chain A residue 422 GLU Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 439 VAL Chi-restraints excluded: chain A residue 493 LYS Chi-restraints excluded: chain A residue 502 MET Chi-restraints excluded: chain A residue 556 MET Chi-restraints excluded: chain A residue 586 LEU Chi-restraints excluded: chain A residue 888 MET Chi-restraints excluded: chain A residue 1091 VAL Chi-restraints excluded: chain A residue 1118 VAL Chi-restraints excluded: chain A residue 1187 LEU Chi-restraints excluded: chain N residue 146 THR Chi-restraints excluded: chain N residue 220 VAL Chi-restraints excluded: chain N residue 312 LEU Chi-restraints excluded: chain N residue 331 LYS Chi-restraints excluded: chain N residue 392 LEU Chi-restraints excluded: chain N residue 462 LYS Chi-restraints excluded: chain N residue 480 SER Chi-restraints excluded: chain N residue 481 MET Chi-restraints excluded: chain N residue 499 LEU Chi-restraints excluded: chain N residue 519 THR Chi-restraints excluded: chain N residue 559 CYS Chi-restraints excluded: chain N residue 572 THR Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 626 ILE Chi-restraints excluded: chain N residue 635 LEU Chi-restraints excluded: chain N residue 665 VAL Chi-restraints excluded: chain N residue 674 SER Chi-restraints excluded: chain N residue 676 THR Chi-restraints excluded: chain N residue 740 GLN Chi-restraints excluded: chain N residue 748 LEU Chi-restraints excluded: chain N residue 757 THR Chi-restraints excluded: chain N residue 766 ILE Chi-restraints excluded: chain N residue 775 SER Chi-restraints excluded: chain N residue 778 LEU Chi-restraints excluded: chain N residue 793 SER Chi-restraints excluded: chain N residue 832 GLN Chi-restraints excluded: chain N residue 838 LYS Chi-restraints excluded: chain N residue 848 VAL Chi-restraints excluded: chain N residue 849 ILE Chi-restraints excluded: chain N residue 866 GLU Chi-restraints excluded: chain N residue 875 ARG Chi-restraints excluded: chain N residue 890 ARG Chi-restraints excluded: chain N residue 918 GLN Chi-restraints excluded: chain N residue 919 GLN Chi-restraints excluded: chain N residue 925 LEU Chi-restraints excluded: chain N residue 933 SER Chi-restraints excluded: chain N residue 943 ASP Chi-restraints excluded: chain N residue 958 VAL Chi-restraints excluded: chain N residue 1029 LYS Chi-restraints excluded: chain N residue 1065 THR Chi-restraints excluded: chain N residue 1092 ILE Chi-restraints excluded: chain J residue 76 CYS Chi-restraints excluded: chain J residue 196 THR Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 229 ASN Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 282 LEU Chi-restraints excluded: chain J residue 334 LEU Chi-restraints excluded: chain J residue 344 ASP Chi-restraints excluded: chain J residue 355 ILE Chi-restraints excluded: chain J residue 387 GLU Chi-restraints excluded: chain J residue 399 THR Chi-restraints excluded: chain J residue 432 SER Chi-restraints excluded: chain J residue 536 LYS Chi-restraints excluded: chain J residue 543 ILE Chi-restraints excluded: chain J residue 557 ILE Chi-restraints excluded: chain J residue 573 VAL Chi-restraints excluded: chain J residue 667 GLN Chi-restraints excluded: chain J residue 748 LEU Chi-restraints excluded: chain J residue 757 THR Chi-restraints excluded: chain J residue 766 ILE Chi-restraints excluded: chain J residue 776 GLN Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 818 GLU Chi-restraints excluded: chain J residue 848 VAL Chi-restraints excluded: chain J residue 853 LEU Chi-restraints excluded: chain J residue 855 ILE Chi-restraints excluded: chain J residue 880 ILE Chi-restraints excluded: chain J residue 898 ASP Chi-restraints excluded: chain J residue 931 ASP Chi-restraints excluded: chain J residue 939 THR Chi-restraints excluded: chain J residue 972 MET Chi-restraints excluded: chain J residue 994 GLN Chi-restraints excluded: chain J residue 998 ILE Chi-restraints excluded: chain J residue 1067 SER Chi-restraints excluded: chain J residue 1077 LEU Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain I residue 92 MET Chi-restraints excluded: chain I residue 135 LEU Chi-restraints excluded: chain I residue 270 VAL Chi-restraints excluded: chain I residue 303 THR Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 363 LYS Chi-restraints excluded: chain I residue 386 ASN Chi-restraints excluded: chain I residue 501 HIS Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 788 THR Chi-restraints excluded: chain I residue 813 LEU Chi-restraints excluded: chain I residue 1160 ASP Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 104 ILE Chi-restraints excluded: chain F residue 170 LEU Chi-restraints excluded: chain F residue 209 VAL Chi-restraints excluded: chain F residue 250 ASN Chi-restraints excluded: chain F residue 264 VAL Chi-restraints excluded: chain F residue 265 ILE Chi-restraints excluded: chain F residue 281 SER Chi-restraints excluded: chain F residue 297 LEU Chi-restraints excluded: chain F residue 311 VAL Chi-restraints excluded: chain F residue 318 ASP Chi-restraints excluded: chain F residue 367 ILE Chi-restraints excluded: chain F residue 447 LEU Chi-restraints excluded: chain F residue 452 LYS Chi-restraints excluded: chain F residue 479 VAL Chi-restraints excluded: chain F residue 493 LEU Chi-restraints excluded: chain F residue 495 VAL Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 543 ILE Chi-restraints excluded: chain F residue 569 LEU Chi-restraints excluded: chain F residue 575 CYS Chi-restraints excluded: chain F residue 721 ASP Chi-restraints excluded: chain F residue 748 LEU Chi-restraints excluded: chain F residue 751 GLU Chi-restraints excluded: chain F residue 830 VAL Chi-restraints excluded: chain F residue 884 GLU Chi-restraints excluded: chain F residue 915 LEU Chi-restraints excluded: chain F residue 968 THR Chi-restraints excluded: chain F residue 974 MET Chi-restraints excluded: chain F residue 1026 ARG Chi-restraints excluded: chain F residue 1057 THR Chi-restraints excluded: chain F residue 1092 ILE Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 29 VAL Chi-restraints excluded: chain E residue 71 LYS Chi-restraints excluded: chain E residue 151 SER Chi-restraints excluded: chain E residue 156 ILE Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain E residue 284 ILE Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 390 VAL Chi-restraints excluded: chain E residue 411 SER Chi-restraints excluded: chain E residue 448 THR Chi-restraints excluded: chain E residue 460 ILE Chi-restraints excluded: chain E residue 483 TYR Chi-restraints excluded: chain E residue 490 ASN Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 610 THR Chi-restraints excluded: chain E residue 903 MET Chi-restraints excluded: chain E residue 915 MET Chi-restraints excluded: chain E residue 1105 ILE Chi-restraints excluded: chain E residue 1118 VAL Chi-restraints excluded: chain D residue 19 LEU Chi-restraints excluded: chain D residue 28 ILE Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 52 MET Chi-restraints excluded: chain C residue 33 VAL Chi-restraints excluded: chain C residue 38 ILE Chi-restraints excluded: chain C residue 74 GLU Chi-restraints excluded: chain C residue 77 ILE Chi-restraints excluded: chain C residue 175 LEU Chi-restraints excluded: chain C residue 238 MET Chi-restraints excluded: chain C residue 306 LYS Chi-restraints excluded: chain C residue 367 ARG Chi-restraints excluded: chain H residue 37 MET Chi-restraints excluded: chain H residue 52 MET Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 74 GLU Chi-restraints excluded: chain G residue 292 LEU Chi-restraints excluded: chain G residue 306 LYS Chi-restraints excluded: chain G residue 367 ARG Chi-restraints excluded: chain L residue 33 LEU Chi-restraints excluded: chain L residue 70 LEU Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain K residue 32 SER Chi-restraints excluded: chain K residue 77 ILE Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain K residue 116 LEU Chi-restraints excluded: chain K residue 175 LEU Chi-restraints excluded: chain K residue 220 MET Chi-restraints excluded: chain K residue 260 THR Chi-restraints excluded: chain K residue 264 LEU Chi-restraints excluded: chain K residue 315 SER Chi-restraints excluded: chain K residue 346 LEU Chi-restraints excluded: chain K residue 347 ILE Chi-restraints excluded: chain P residue 33 LEU Chi-restraints excluded: chain P residue 53 ILE Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain O residue 33 VAL Chi-restraints excluded: chain O residue 74 GLU Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 175 LEU Chi-restraints excluded: chain O residue 255 ASP Chi-restraints excluded: chain O residue 260 THR Chi-restraints excluded: chain O residue 264 LEU Chi-restraints excluded: chain O residue 346 LEU Chi-restraints excluded: chain O residue 374 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 508 optimal weight: 1.9990 chunk 284 optimal weight: 9.9990 chunk 761 optimal weight: 1.9990 chunk 623 optimal weight: 2.9990 chunk 252 optimal weight: 3.9990 chunk 917 optimal weight: 9.9990 chunk 990 optimal weight: 9.9990 chunk 816 optimal weight: 6.9990 chunk 909 optimal weight: 5.9990 chunk 312 optimal weight: 1.9990 chunk 735 optimal weight: 7.9990 overall best weight: 2.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 228 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 273 ASN B 277 GLN ** B 496 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 589 GLN B 603 GLN B 863 ASN ** B 881 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 966 GLN ** B1033 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1048 GLN ** B1056 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1085 ASN M 90 HIS ** M 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M1073 GLN A 95 GLN A 132 HIS A 163 ASN ** A 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 274 GLN ** A 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 853 HIS ** N 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 516 GLN N 544 ASN ** N 600 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 612 HIS N 625 ASN N 817 HIS ** N 840 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 850 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 856 HIS ** N 863 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 935 ASN N 966 GLN N1019 GLN J 51 HIS ** J 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 389 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 532 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 607 GLN J 850 GLN ** J 929 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 947 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 989 ASN ** J1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 523 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 529 GLN ** I1073 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 132 GLN F 258 GLN F 273 ASN F 277 GLN F 315 GLN ** F 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 384 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 478 ASN ** F 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 516 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 521 GLN ** F 740 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 776 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 918 GLN ** E 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 239 GLN E 347 GLN E 386 ASN ** E 579 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 895 GLN ** E 956 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 39 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 39 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 86 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 142 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 41 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6962 moved from start: 0.2284 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.121 83144 Z= 0.560 Angle : 0.864 40.560 112548 Z= 0.432 Chirality : 0.052 0.268 12504 Planarity : 0.006 0.069 14528 Dihedral : 6.634 59.264 11266 Min Nonbonded Distance : 1.934 Molprobity Statistics. All-atom Clashscore : 21.65 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.41 % Favored : 96.56 % Rotamer: Outliers : 6.55 % Allowed : 24.83 % Favored : 68.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.73 (0.08), residues: 10068 helix: -0.24 (0.07), residues: 5140 sheet: -1.12 (0.26), residues: 356 loop : -0.57 (0.09), residues: 4572 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.047 0.003 TRP I 332 HIS 0.012 0.002 HIS K 142 PHE 0.056 0.003 PHE E 218 TYR 0.035 0.003 TYR N 409 ARG 0.013 0.001 ARG A 295 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2567 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 587 poor density : 1980 time to evaluate : 6.837 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 54 ARG cc_start: 0.7729 (OUTLIER) cc_final: 0.7395 (mtp85) REVERT: B 65 SER cc_start: 0.8310 (t) cc_final: 0.8064 (p) REVERT: B 108 LYS cc_start: 0.7653 (mttp) cc_final: 0.7237 (mtmm) REVERT: B 138 GLN cc_start: 0.7090 (OUTLIER) cc_final: 0.6846 (pp30) REVERT: B 171 GLN cc_start: 0.7215 (mt0) cc_final: 0.6301 (mp-120) REVERT: B 262 TRP cc_start: 0.8216 (p90) cc_final: 0.7870 (p90) REVERT: B 273 ASN cc_start: 0.8098 (OUTLIER) cc_final: 0.7650 (p0) REVERT: B 286 GLU cc_start: 0.6662 (tm-30) cc_final: 0.6178 (tm-30) REVERT: B 289 SER cc_start: 0.8122 (p) cc_final: 0.7921 (p) REVERT: B 290 HIS cc_start: 0.7694 (m170) cc_final: 0.7435 (m170) REVERT: B 307 LEU cc_start: 0.7695 (OUTLIER) cc_final: 0.7494 (tt) REVERT: B 310 GLU cc_start: 0.7553 (tp30) cc_final: 0.7325 (tm-30) REVERT: B 332 ARG cc_start: 0.6988 (OUTLIER) cc_final: 0.6667 (mtm-85) REVERT: B 443 TRP cc_start: 0.7310 (t60) cc_final: 0.6932 (t60) REVERT: B 458 LEU cc_start: 0.8669 (OUTLIER) cc_final: 0.8417 (mm) REVERT: B 476 GLN cc_start: 0.8274 (OUTLIER) cc_final: 0.7535 (pt0) REVERT: B 481 MET cc_start: 0.7429 (ttt) cc_final: 0.7221 (ttt) REVERT: B 499 LEU cc_start: 0.8316 (OUTLIER) cc_final: 0.8067 (mm) REVERT: B 505 ARG cc_start: 0.7513 (OUTLIER) cc_final: 0.7264 (ttt180) REVERT: B 519 THR cc_start: 0.8416 (OUTLIER) cc_final: 0.8137 (t) REVERT: B 585 PHE cc_start: 0.4989 (OUTLIER) cc_final: 0.4233 (t80) REVERT: B 634 ILE cc_start: 0.8447 (OUTLIER) cc_final: 0.8194 (pt) REVERT: B 643 LYS cc_start: 0.7570 (tttt) cc_final: 0.7348 (tttt) REVERT: B 748 LEU cc_start: 0.6643 (OUTLIER) cc_final: 0.6081 (mm) REVERT: B 792 PHE cc_start: 0.7471 (t80) cc_final: 0.6704 (t80) REVERT: B 793 SER cc_start: 0.8165 (t) cc_final: 0.7578 (m) REVERT: B 820 GLU cc_start: 0.6689 (mp0) cc_final: 0.6310 (mp0) REVERT: B 832 GLN cc_start: 0.7937 (tm-30) cc_final: 0.7250 (tm-30) REVERT: B 838 LYS cc_start: 0.8158 (mptt) cc_final: 0.7803 (mptt) REVERT: B 850 GLN cc_start: 0.8080 (pt0) cc_final: 0.7769 (mp10) REVERT: B 874 ILE cc_start: 0.8543 (mm) cc_final: 0.8064 (pp) REVERT: B 878 TRP cc_start: 0.7460 (m-90) cc_final: 0.7255 (m-90) REVERT: B 879 ILE cc_start: 0.8856 (mm) cc_final: 0.8538 (mp) REVERT: B 880 ILE cc_start: 0.8713 (OUTLIER) cc_final: 0.8470 (mp) REVERT: B 947 GLN cc_start: 0.7864 (mt0) cc_final: 0.7456 (pt0) REVERT: B 950 GLU cc_start: 0.7233 (mm-30) cc_final: 0.6939 (mm-30) REVERT: B 968 THR cc_start: 0.7488 (p) cc_final: 0.7102 (p) REVERT: B 972 MET cc_start: 0.6105 (mpt) cc_final: 0.5811 (mtm) REVERT: B 974 MET cc_start: 0.6497 (ttp) cc_final: 0.5935 (ttp) REVERT: B 975 TYR cc_start: 0.7114 (m-80) cc_final: 0.6504 (m-80) REVERT: B 984 GLU cc_start: 0.8099 (mm-30) cc_final: 0.7815 (mm-30) REVERT: B 997 GLN cc_start: 0.7844 (tm-30) cc_final: 0.7425 (tm-30) REVERT: B 998 ILE cc_start: 0.8335 (tt) cc_final: 0.8010 (OUTLIER) REVERT: B 1029 LYS cc_start: 0.8558 (tppt) cc_final: 0.8134 (tppt) REVERT: B 1034 GLU cc_start: 0.7329 (tp30) cc_final: 0.7030 (tp30) REVERT: B 1036 GLN cc_start: 0.7741 (OUTLIER) cc_final: 0.7501 (mm110) REVERT: B 1051 MET cc_start: 0.7325 (mtp) cc_final: 0.6985 (mtp) REVERT: B 1055 TYR cc_start: 0.7048 (m-80) cc_final: 0.6839 (m-80) REVERT: M 98 LYS cc_start: 0.8454 (OUTLIER) cc_final: 0.8217 (mtpt) REVERT: M 186 ARG cc_start: 0.7896 (OUTLIER) cc_final: 0.7664 (mmm-85) REVERT: M 298 ARG cc_start: 0.7697 (mmt90) cc_final: 0.7188 (mtt90) REVERT: M 386 ASN cc_start: 0.7738 (t0) cc_final: 0.7315 (t0) REVERT: M 458 LYS cc_start: 0.8713 (mppt) cc_final: 0.8408 (mppt) REVERT: M 505 LEU cc_start: 0.8090 (OUTLIER) cc_final: 0.7886 (mp) REVERT: M 515 LYS cc_start: 0.8041 (mmmm) cc_final: 0.7677 (tppp) REVERT: M 525 ILE cc_start: 0.8287 (pt) cc_final: 0.8057 (pt) REVERT: M 541 GLU cc_start: 0.7668 (tp30) cc_final: 0.7421 (tp30) REVERT: M 587 ARG cc_start: 0.7999 (mtp85) cc_final: 0.7528 (mtp85) REVERT: M 588 LYS cc_start: 0.8179 (OUTLIER) cc_final: 0.7918 (tppp) REVERT: M 810 LEU cc_start: 0.7731 (mt) cc_final: 0.7524 (mm) REVERT: M 842 GLU cc_start: 0.6751 (OUTLIER) cc_final: 0.6313 (pm20) REVERT: M 882 GLU cc_start: 0.7886 (tm-30) cc_final: 0.7578 (pp20) REVERT: M 915 MET cc_start: 0.6310 (mtp) cc_final: 0.6068 (mtp) REVERT: M 947 MET cc_start: 0.7352 (mmp) cc_final: 0.7101 (mmp) REVERT: M 1090 PHE cc_start: 0.7196 (m-80) cc_final: 0.6782 (m-80) REVERT: M 1116 ASN cc_start: 0.7433 (m-40) cc_final: 0.7107 (m110) REVERT: M 1202 TYR cc_start: 0.6233 (m-80) cc_final: 0.5872 (m-80) REVERT: A 16 ARG cc_start: 0.7485 (mtt180) cc_final: 0.7209 (mtt180) REVERT: A 49 TYR cc_start: 0.6990 (m-80) cc_final: 0.6359 (m-80) REVERT: A 76 GLU cc_start: 0.8001 (tp30) cc_final: 0.7777 (tm-30) REVERT: A 78 GLU cc_start: 0.7530 (mt-10) cc_final: 0.7260 (mt-10) REVERT: A 94 ARG cc_start: 0.7490 (OUTLIER) cc_final: 0.6947 (mtt180) REVERT: A 133 LEU cc_start: 0.6036 (tp) cc_final: 0.5601 (tt) REVERT: A 140 VAL cc_start: 0.8870 (OUTLIER) cc_final: 0.8180 (m) REVERT: A 198 ASN cc_start: 0.7337 (t0) cc_final: 0.7091 (t0) REVERT: A 216 ASP cc_start: 0.7385 (t0) cc_final: 0.7180 (t0) REVERT: A 236 GLN cc_start: 0.7771 (mm-40) cc_final: 0.7117 (mm-40) REVERT: A 237 HIS cc_start: 0.7527 (m-70) cc_final: 0.7184 (m-70) REVERT: A 253 LYS cc_start: 0.8583 (tttt) cc_final: 0.8321 (mmtm) REVERT: A 277 GLU cc_start: 0.7660 (tp30) cc_final: 0.7161 (tp30) REVERT: A 283 ILE cc_start: 0.7591 (mt) cc_final: 0.7388 (mp) REVERT: A 288 GLN cc_start: 0.7293 (pt0) cc_final: 0.6755 (pt0) REVERT: A 290 ARG cc_start: 0.4952 (pmt170) cc_final: 0.4507 (pmt170) REVERT: A 293 CYS cc_start: 0.7263 (m) cc_final: 0.7025 (m) REVERT: A 334 TYR cc_start: 0.7738 (m-80) cc_final: 0.7280 (m-80) REVERT: A 336 ILE cc_start: 0.8323 (pp) cc_final: 0.8048 (pp) REVERT: A 368 LEU cc_start: 0.7286 (OUTLIER) cc_final: 0.6759 (pp) REVERT: A 388 HIS cc_start: 0.6829 (m-70) cc_final: 0.6284 (m-70) REVERT: A 402 TRP cc_start: 0.6286 (t60) cc_final: 0.5994 (t60) REVERT: A 429 ARG cc_start: 0.7634 (ptt-90) cc_final: 0.7418 (ptt-90) REVERT: A 437 ASP cc_start: 0.6932 (m-30) cc_final: 0.6402 (m-30) REVERT: A 502 MET cc_start: 0.4707 (OUTLIER) cc_final: 0.3733 (ppp) REVERT: A 511 TYR cc_start: 0.7487 (m-10) cc_final: 0.7216 (m-10) REVERT: A 512 ASP cc_start: 0.7096 (t0) cc_final: 0.6718 (t70) REVERT: A 551 CYS cc_start: 0.7518 (t) cc_final: 0.6918 (t) REVERT: A 589 MET cc_start: 0.8187 (mtm) cc_final: 0.7412 (mtm) REVERT: A 594 PHE cc_start: 0.6624 (t80) cc_final: 0.6139 (t80) REVERT: A 888 MET cc_start: 0.6499 (ptm) cc_final: 0.6116 (tmm) REVERT: A 903 MET cc_start: 0.8261 (OUTLIER) cc_final: 0.7945 (pmm) REVERT: N 54 ARG cc_start: 0.8049 (OUTLIER) cc_final: 0.7302 (mpp80) REVERT: N 311 VAL cc_start: 0.8532 (t) cc_final: 0.8194 (p) REVERT: N 313 PHE cc_start: 0.8363 (t80) cc_final: 0.7881 (t80) REVERT: N 358 PHE cc_start: 0.8438 (m-10) cc_final: 0.8087 (m-10) REVERT: N 415 ASP cc_start: 0.7487 (m-30) cc_final: 0.7222 (m-30) REVERT: N 560 LEU cc_start: 0.8127 (mt) cc_final: 0.7875 (mp) REVERT: N 802 THR cc_start: 0.7993 (m) cc_final: 0.7646 (p) REVERT: N 831 ILE cc_start: 0.7965 (mm) cc_final: 0.7559 (tp) REVERT: N 838 LYS cc_start: 0.8023 (OUTLIER) cc_final: 0.7789 (ptpp) REVERT: N 844 GLU cc_start: 0.7477 (mp0) cc_final: 0.7208 (mp0) REVERT: N 848 VAL cc_start: 0.7868 (OUTLIER) cc_final: 0.7494 (m) REVERT: N 879 ILE cc_start: 0.7038 (mt) cc_final: 0.6829 (mp) REVERT: N 880 ILE cc_start: 0.7712 (pt) cc_final: 0.7389 (mt) REVERT: N 888 GLN cc_start: 0.7729 (mm-40) cc_final: 0.7513 (mm-40) REVERT: N 890 ARG cc_start: 0.7849 (OUTLIER) cc_final: 0.7469 (mtp180) REVERT: N 918 GLN cc_start: 0.4523 (OUTLIER) cc_final: 0.4221 (pp30) REVERT: N 1034 GLU cc_start: 0.7388 (mm-30) cc_final: 0.7113 (mm-30) REVERT: N 1036 GLN cc_start: 0.7970 (mm-40) cc_final: 0.7691 (mm-40) REVERT: N 1078 LEU cc_start: 0.8255 (mm) cc_final: 0.8020 (mp) REVERT: J 115 GLU cc_start: 0.7601 (mt-10) cc_final: 0.7387 (mt-10) REVERT: J 144 ARG cc_start: 0.7648 (ttm-80) cc_final: 0.7396 (ttm-80) REVERT: J 148 CYS cc_start: 0.7400 (p) cc_final: 0.6985 (t) REVERT: J 308 ASP cc_start: 0.7035 (t0) cc_final: 0.6832 (t0) REVERT: J 331 LYS cc_start: 0.8081 (OUTLIER) cc_final: 0.7742 (mtpt) REVERT: J 386 GLN cc_start: 0.7928 (tp40) cc_final: 0.7626 (mm-40) REVERT: J 388 TYR cc_start: 0.8450 (m-80) cc_final: 0.7302 (m-80) REVERT: J 456 ASP cc_start: 0.7589 (t0) cc_final: 0.6975 (t0) REVERT: J 491 ASN cc_start: 0.7575 (t0) cc_final: 0.7302 (t160) REVERT: J 504 GLN cc_start: 0.7490 (tp40) cc_final: 0.6683 (mp10) REVERT: J 533 GLU cc_start: 0.7450 (mp0) cc_final: 0.7140 (mm-30) REVERT: J 555 ARG cc_start: 0.7715 (OUTLIER) cc_final: 0.7476 (ptp-170) REVERT: J 572 THR cc_start: 0.7676 (OUTLIER) cc_final: 0.7457 (t) REVERT: J 667 GLN cc_start: 0.7515 (OUTLIER) cc_final: 0.6794 (tm-30) REVERT: J 818 GLU cc_start: 0.5022 (OUTLIER) cc_final: 0.4749 (pt0) REVERT: J 851 GLN cc_start: 0.7755 (mm-40) cc_final: 0.7473 (mm-40) REVERT: J 884 GLU cc_start: 0.6977 (tt0) cc_final: 0.6615 (tt0) REVERT: J 923 CYS cc_start: 0.7890 (t) cc_final: 0.7610 (t) REVERT: J 961 LYS cc_start: 0.8363 (OUTLIER) cc_final: 0.8105 (mtmt) REVERT: J 983 VAL cc_start: 0.7920 (p) cc_final: 0.7654 (m) REVERT: J 998 ILE cc_start: 0.8721 (OUTLIER) cc_final: 0.8422 (tp) REVERT: J 1001 GLU cc_start: 0.7484 (mt-10) cc_final: 0.7212 (pt0) REVERT: J 1026 ARG cc_start: 0.7744 (ttm-80) cc_final: 0.7078 (mtp85) REVERT: J 1056 ASN cc_start: 0.7676 (m110) cc_final: 0.7447 (p0) REVERT: I 36 SER cc_start: 0.7135 (OUTLIER) cc_final: 0.6933 (p) REVERT: I 170 PHE cc_start: 0.8435 (m-10) cc_final: 0.8204 (m-80) REVERT: I 283 ILE cc_start: 0.8061 (OUTLIER) cc_final: 0.7822 (mt) REVERT: I 286 LYS cc_start: 0.8649 (mttp) cc_final: 0.8388 (mmmt) REVERT: I 290 ARG cc_start: 0.8042 (mtp-110) cc_final: 0.7797 (mtp-110) REVERT: I 538 MET cc_start: 0.8146 (mmm) cc_final: 0.7726 (tpt) REVERT: I 539 ILE cc_start: 0.8195 (OUTLIER) cc_final: 0.7993 (mm) REVERT: I 541 GLU cc_start: 0.7352 (tt0) cc_final: 0.7138 (tm-30) REVERT: I 543 LEU cc_start: 0.7852 (OUTLIER) cc_final: 0.7510 (tp) REVERT: I 546 ASP cc_start: 0.7706 (p0) cc_final: 0.7130 (p0) REVERT: I 582 ILE cc_start: 0.7959 (OUTLIER) cc_final: 0.7723 (mm) REVERT: I 789 MET cc_start: 0.7103 (ttt) cc_final: 0.6642 (ttt) REVERT: I 848 LEU cc_start: 0.7731 (mt) cc_final: 0.7307 (mp) REVERT: I 900 TYR cc_start: 0.7579 (m-10) cc_final: 0.7358 (m-10) REVERT: I 927 MET cc_start: 0.8352 (mtp) cc_final: 0.7975 (mtm) REVERT: I 1137 LEU cc_start: 0.7889 (mp) cc_final: 0.7037 (tp) REVERT: F 45 LEU cc_start: 0.8099 (pt) cc_final: 0.7869 (tt) REVERT: F 64 GLN cc_start: 0.7684 (tt0) cc_final: 0.7424 (tt0) REVERT: F 95 TRP cc_start: 0.7398 (t60) cc_final: 0.7183 (t60) REVERT: F 104 ILE cc_start: 0.8761 (OUTLIER) cc_final: 0.8316 (OUTLIER) REVERT: F 130 MET cc_start: 0.6781 (OUTLIER) cc_final: 0.6190 (mpp) REVERT: F 220 VAL cc_start: 0.7265 (OUTLIER) cc_final: 0.6586 (p) REVERT: F 222 GLU cc_start: 0.7086 (pm20) cc_final: 0.6717 (pm20) REVERT: F 309 ASP cc_start: 0.7939 (t0) cc_final: 0.7678 (t0) REVERT: F 311 VAL cc_start: 0.8439 (t) cc_final: 0.8063 (m) REVERT: F 315 GLN cc_start: 0.7510 (mm-40) cc_final: 0.7231 (mt0) REVERT: F 318 ASP cc_start: 0.6984 (OUTLIER) cc_final: 0.6568 (p0) REVERT: F 319 LYS cc_start: 0.7873 (mtpt) cc_final: 0.7380 (mmmm) REVERT: F 452 LYS cc_start: 0.7384 (OUTLIER) cc_final: 0.7041 (mmmm) REVERT: F 536 LYS cc_start: 0.8156 (tppt) cc_final: 0.7874 (tppp) REVERT: F 549 LEU cc_start: 0.7191 (mm) cc_final: 0.6890 (mt) REVERT: F 603 GLN cc_start: 0.7698 (mm-40) cc_final: 0.7405 (mm-40) REVERT: F 659 LEU cc_start: 0.7431 (mt) cc_final: 0.6373 (mt) REVERT: F 743 LEU cc_start: 0.7941 (OUTLIER) cc_final: 0.7702 (mm) REVERT: F 778 LEU cc_start: 0.8428 (mt) cc_final: 0.8222 (mt) REVERT: F 794 SER cc_start: 0.8023 (m) cc_final: 0.7552 (p) REVERT: F 880 ILE cc_start: 0.7209 (OUTLIER) cc_final: 0.6869 (mp) REVERT: F 884 GLU cc_start: 0.7327 (OUTLIER) cc_final: 0.6741 (pt0) REVERT: F 887 LEU cc_start: 0.8139 (OUTLIER) cc_final: 0.7683 (tp) REVERT: F 899 LEU cc_start: 0.8221 (tp) cc_final: 0.7974 (tm) REVERT: F 906 GLU cc_start: 0.7659 (mm-30) cc_final: 0.7275 (mm-30) REVERT: F 908 LYS cc_start: 0.8518 (tppt) cc_final: 0.8243 (mmtp) REVERT: F 910 LEU cc_start: 0.8355 (tp) cc_final: 0.7812 (tp) REVERT: F 915 LEU cc_start: 0.8494 (OUTLIER) cc_final: 0.8257 (tm) REVERT: F 927 ARG cc_start: 0.7008 (mtt-85) cc_final: 0.6791 (mmp80) REVERT: F 931 ASP cc_start: 0.7072 (m-30) cc_final: 0.6664 (m-30) REVERT: F 961 LYS cc_start: 0.7536 (mttt) cc_final: 0.6922 (mttt) REVERT: F 1008 ILE cc_start: 0.8330 (mm) cc_final: 0.8116 (mp) REVERT: F 1032 PHE cc_start: 0.8295 (t80) cc_final: 0.8060 (t80) REVERT: F 1035 PHE cc_start: 0.8444 (t80) cc_final: 0.7924 (t80) REVERT: F 1036 GLN cc_start: 0.8496 (tt0) cc_final: 0.8280 (tt0) REVERT: F 1038 ASP cc_start: 0.7556 (m-30) cc_final: 0.7249 (p0) REVERT: F 1051 MET cc_start: 0.6527 (mmp) cc_final: 0.6325 (mmp) REVERT: F 1070 THR cc_start: 0.8301 (t) cc_final: 0.7988 (p) REVERT: E 16 ARG cc_start: 0.7715 (ptp-110) cc_final: 0.7512 (ptp-110) REVERT: E 20 GLN cc_start: 0.7964 (mt0) cc_final: 0.7602 (tt0) REVERT: E 33 LEU cc_start: 0.7741 (mp) cc_final: 0.7431 (mm) REVERT: E 89 LEU cc_start: 0.7170 (OUTLIER) cc_final: 0.6922 (tt) REVERT: E 136 ASP cc_start: 0.6710 (p0) cc_final: 0.6090 (p0) REVERT: E 149 THR cc_start: 0.7567 (p) cc_final: 0.7325 (t) REVERT: E 212 LEU cc_start: 0.8335 (mt) cc_final: 0.7908 (mm) REVERT: E 213 ASP cc_start: 0.6387 (p0) cc_final: 0.6068 (p0) REVERT: E 277 GLU cc_start: 0.7772 (OUTLIER) cc_final: 0.7357 (pm20) REVERT: E 395 MET cc_start: 0.6843 (ttm) cc_final: 0.6516 (ttm) REVERT: E 397 LYS cc_start: 0.7839 (tttt) cc_final: 0.7512 (pptt) REVERT: E 483 TYR cc_start: 0.6144 (OUTLIER) cc_final: 0.5916 (t80) REVERT: E 514 ARG cc_start: 0.8091 (mmm160) cc_final: 0.7594 (mmm-85) REVERT: E 594 PHE cc_start: 0.6268 (t80) cc_final: 0.5840 (t80) REVERT: E 903 MET cc_start: 0.7057 (OUTLIER) cc_final: 0.6758 (pmm) REVERT: E 916 PHE cc_start: 0.2924 (OUTLIER) cc_final: 0.2235 (p90) REVERT: D 28 ILE cc_start: 0.3110 (OUTLIER) cc_final: 0.2846 (mm) REVERT: D 77 MET cc_start: -0.1472 (mmt) cc_final: -0.2170 (mmt) REVERT: C 19 ASN cc_start: 0.6978 (t0) cc_final: 0.6486 (t0) REVERT: C 94 TYR cc_start: 0.5454 (m-80) cc_final: 0.5005 (m-10) REVERT: C 306 LYS cc_start: 0.2040 (OUTLIER) cc_final: 0.1695 (ttmm) REVERT: C 367 ARG cc_start: 0.0363 (OUTLIER) cc_final: 0.0116 (ptp-110) REVERT: H 37 MET cc_start: -0.0306 (OUTLIER) cc_final: -0.0788 (tmt) REVERT: H 145 MET cc_start: -0.2895 (ttm) cc_final: -0.3189 (ttm) REVERT: G 220 MET cc_start: 0.5079 (mtt) cc_final: 0.4630 (mtt) REVERT: G 238 MET cc_start: -0.0102 (OUTLIER) cc_final: -0.2649 (mpp) REVERT: G 243 MET cc_start: 0.5233 (mmm) cc_final: 0.4105 (ptp) REVERT: G 306 LYS cc_start: 0.0897 (OUTLIER) cc_final: 0.0567 (ttmm) REVERT: L 52 MET cc_start: 0.7959 (mmt) cc_final: 0.7551 (mmt) REVERT: L 68 GLU cc_start: 0.8144 (tp30) cc_final: 0.7605 (tp30) REVERT: L 70 LEU cc_start: 0.8286 (OUTLIER) cc_final: 0.7977 (pp) REVERT: L 84 GLU cc_start: 0.7769 (mt-10) cc_final: 0.7366 (mt-10) REVERT: L 88 GLU cc_start: 0.7700 (tp30) cc_final: 0.7295 (tp30) REVERT: L 110 MET cc_start: 0.6945 (tmm) cc_final: 0.6677 (tmm) REVERT: L 124 GLU cc_start: 0.7560 (tm-30) cc_final: 0.7304 (tp30) REVERT: L 125 MET cc_start: 0.7340 (mtt) cc_final: 0.7100 (mtt) REVERT: K 49 LYS cc_start: 0.7770 (ttpp) cc_final: 0.7235 (ttpp) REVERT: K 63 GLU cc_start: 0.7936 (mt-10) cc_final: 0.7646 (mt-10) REVERT: K 67 LEU cc_start: 0.8629 (tp) cc_final: 0.8290 (mp) REVERT: K 69 GLU cc_start: 0.7610 (mm-30) cc_final: 0.7237 (mm-30) REVERT: K 77 ILE cc_start: 0.8769 (OUTLIER) cc_final: 0.8460 (pp) REVERT: K 78 LEU cc_start: 0.8341 (mt) cc_final: 0.7757 (mp) REVERT: K 100 PHE cc_start: 0.6506 (t80) cc_final: 0.6169 (t80) REVERT: K 107 MET cc_start: 0.6063 (mmm) cc_final: 0.5305 (mmm) REVERT: K 109 ARG cc_start: 0.6703 (mtp85) cc_final: 0.5948 (mtp85) REVERT: K 115 TYR cc_start: 0.8655 (t80) cc_final: 0.7987 (t80) REVERT: K 136 GLU cc_start: 0.7962 (tm-30) cc_final: 0.7490 (tm-30) REVERT: K 141 LEU cc_start: 0.8549 (OUTLIER) cc_final: 0.8316 (mp) REVERT: K 171 PHE cc_start: 0.7329 (m-10) cc_final: 0.6938 (m-10) REVERT: K 200 MET cc_start: 0.7997 (mtt) cc_final: 0.7772 (mtt) REVERT: K 213 MET cc_start: 0.7472 (mmm) cc_final: 0.7009 (mmm) REVERT: K 262 LYS cc_start: 0.8389 (mmtm) cc_final: 0.8087 (mptt) REVERT: K 269 LEU cc_start: 0.8090 (OUTLIER) cc_final: 0.7516 (tm) REVERT: K 277 TYR cc_start: 0.7095 (t80) cc_final: 0.6008 (t80) REVERT: K 289 GLN cc_start: 0.8756 (mm110) cc_final: 0.8543 (mp10) REVERT: K 322 TYR cc_start: 0.7914 (t80) cc_final: 0.7266 (t80) REVERT: K 335 ARG cc_start: 0.8198 (OUTLIER) cc_final: 0.7790 (mmp-170) REVERT: K 347 ILE cc_start: 0.6278 (OUTLIER) cc_final: 0.6006 (tp) REVERT: K 360 LYS cc_start: 0.7129 (mtpt) cc_final: 0.6845 (mtpt) REVERT: P 52 MET cc_start: 0.8170 (mmt) cc_final: 0.7759 (mmt) REVERT: P 66 PHE cc_start: 0.8364 (t80) cc_final: 0.7757 (t80) REVERT: P 69 PHE cc_start: 0.7858 (t80) cc_final: 0.7163 (t80) REVERT: P 84 GLU cc_start: 0.8676 (mt-10) cc_final: 0.8033 (tp30) REVERT: P 88 GLU cc_start: 0.8182 (OUTLIER) cc_final: 0.6534 (mm-30) REVERT: P 110 MET cc_start: 0.5518 (mtt) cc_final: 0.5303 (mtm) REVERT: P 125 MET cc_start: 0.7808 (mtt) cc_final: 0.7447 (mtt) REVERT: O 50 VAL cc_start: 0.7382 (t) cc_final: 0.7020 (m) REVERT: O 67 LEU cc_start: 0.8437 (mm) cc_final: 0.8186 (mm) REVERT: O 94 TYR cc_start: 0.6733 (m-80) cc_final: 0.6253 (m-10) REVERT: O 109 ARG cc_start: 0.7705 (mtp85) cc_final: 0.7377 (mtp85) REVERT: O 113 PHE cc_start: 0.6045 (t80) cc_final: 0.5600 (t80) REVERT: O 204 HIS cc_start: 0.7560 (t-90) cc_final: 0.7327 (t-90) REVERT: O 212 ASP cc_start: 0.7975 (m-30) cc_final: 0.7655 (m-30) REVERT: O 232 HIS cc_start: 0.7308 (t-90) cc_final: 0.6508 (t-90) REVERT: O 237 LEU cc_start: 0.8252 (tm) cc_final: 0.7858 (mp) REVERT: O 249 PHE cc_start: 0.5813 (m-80) cc_final: 0.5102 (m-10) REVERT: O 253 GLU cc_start: 0.8221 (pt0) cc_final: 0.7630 (pm20) REVERT: O 257 TYR cc_start: 0.6355 (m-80) cc_final: 0.6073 (m-80) REVERT: O 264 LEU cc_start: 0.8099 (OUTLIER) cc_final: 0.7808 (tm) REVERT: O 288 PHE cc_start: 0.7669 (m-80) cc_final: 0.7416 (m-80) REVERT: O 289 GLN cc_start: 0.8093 (mm110) cc_final: 0.7876 (mp10) REVERT: O 323 ARG cc_start: 0.8595 (tpm170) cc_final: 0.8096 (tpm170) outliers start: 587 outliers final: 305 residues processed: 2309 average time/residue: 1.4646 time to fit residues: 4643.4428 Evaluate side-chains 2259 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 374 poor density : 1885 time to evaluate : 6.788 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 THR Chi-restraints excluded: chain B residue 54 ARG Chi-restraints excluded: chain B residue 138 GLN Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 226 LYS Chi-restraints excluded: chain B residue 229 ASN Chi-restraints excluded: chain B residue 234 LEU Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 249 ILE Chi-restraints excluded: chain B residue 263 SER Chi-restraints excluded: chain B residue 273 ASN Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 291 ASN Chi-restraints excluded: chain B residue 292 THR Chi-restraints excluded: chain B residue 307 LEU Chi-restraints excluded: chain B residue 332 ARG Chi-restraints excluded: chain B residue 377 VAL Chi-restraints excluded: chain B residue 453 LEU Chi-restraints excluded: chain B residue 458 LEU Chi-restraints excluded: chain B residue 476 GLN Chi-restraints excluded: chain B residue 499 LEU Chi-restraints excluded: chain B residue 505 ARG Chi-restraints excluded: chain B residue 519 THR Chi-restraints excluded: chain B residue 535 VAL Chi-restraints excluded: chain B residue 565 ILE Chi-restraints excluded: chain B residue 573 VAL Chi-restraints excluded: chain B residue 585 PHE Chi-restraints excluded: chain B residue 598 ILE Chi-restraints excluded: chain B residue 634 ILE Chi-restraints excluded: chain B residue 669 ASP Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 757 THR Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 811 THR Chi-restraints excluded: chain B residue 880 ILE Chi-restraints excluded: chain B residue 954 ASN Chi-restraints excluded: chain B residue 973 THR Chi-restraints excluded: chain B residue 977 MET Chi-restraints excluded: chain B residue 1016 LEU Chi-restraints excluded: chain B residue 1036 GLN Chi-restraints excluded: chain B residue 1052 THR Chi-restraints excluded: chain B residue 1057 THR Chi-restraints excluded: chain B residue 1082 VAL Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 57 LEU Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 105 SER Chi-restraints excluded: chain M residue 140 VAL Chi-restraints excluded: chain M residue 151 SER Chi-restraints excluded: chain M residue 186 ARG Chi-restraints excluded: chain M residue 347 GLN Chi-restraints excluded: chain M residue 375 VAL Chi-restraints excluded: chain M residue 381 ASP Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 431 SER Chi-restraints excluded: chain M residue 488 CYS Chi-restraints excluded: chain M residue 493 LYS Chi-restraints excluded: chain M residue 501 HIS Chi-restraints excluded: chain M residue 505 LEU Chi-restraints excluded: chain M residue 509 LYS Chi-restraints excluded: chain M residue 537 LYS Chi-restraints excluded: chain M residue 563 THR Chi-restraints excluded: chain M residue 588 LYS Chi-restraints excluded: chain M residue 785 MET Chi-restraints excluded: chain M residue 842 GLU Chi-restraints excluded: chain M residue 855 THR Chi-restraints excluded: chain M residue 874 GLU Chi-restraints excluded: chain M residue 890 ILE Chi-restraints excluded: chain M residue 892 ILE Chi-restraints excluded: chain M residue 901 LEU Chi-restraints excluded: chain M residue 916 PHE Chi-restraints excluded: chain M residue 925 GLN Chi-restraints excluded: chain M residue 1081 LYS Chi-restraints excluded: chain M residue 1115 LEU Chi-restraints excluded: chain M residue 1118 VAL Chi-restraints excluded: chain M residue 1141 GLU Chi-restraints excluded: chain M residue 1211 VAL Chi-restraints excluded: chain A residue 6 ASN Chi-restraints excluded: chain A residue 71 LYS Chi-restraints excluded: chain A residue 94 ARG Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 140 VAL Chi-restraints excluded: chain A residue 151 SER Chi-restraints excluded: chain A residue 156 ILE Chi-restraints excluded: chain A residue 162 VAL Chi-restraints excluded: chain A residue 172 ILE Chi-restraints excluded: chain A residue 220 VAL Chi-restraints excluded: chain A residue 230 VAL Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 263 VAL Chi-restraints excluded: chain A residue 279 THR Chi-restraints excluded: chain A residue 330 LEU Chi-restraints excluded: chain A residue 363 LYS Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 381 ASP Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 439 VAL Chi-restraints excluded: chain A residue 451 ILE Chi-restraints excluded: chain A residue 453 THR Chi-restraints excluded: chain A residue 488 CYS Chi-restraints excluded: chain A residue 502 MET Chi-restraints excluded: chain A residue 556 MET Chi-restraints excluded: chain A residue 666 HIS Chi-restraints excluded: chain A residue 849 SER Chi-restraints excluded: chain A residue 890 ILE Chi-restraints excluded: chain A residue 903 MET Chi-restraints excluded: chain A residue 1118 VAL Chi-restraints excluded: chain A residue 1187 LEU Chi-restraints excluded: chain N residue 54 ARG Chi-restraints excluded: chain N residue 146 THR Chi-restraints excluded: chain N residue 220 VAL Chi-restraints excluded: chain N residue 297 LEU Chi-restraints excluded: chain N residue 312 LEU Chi-restraints excluded: chain N residue 316 THR Chi-restraints excluded: chain N residue 331 LYS Chi-restraints excluded: chain N residue 361 ILE Chi-restraints excluded: chain N residue 367 ILE Chi-restraints excluded: chain N residue 379 ARG Chi-restraints excluded: chain N residue 392 LEU Chi-restraints excluded: chain N residue 462 LYS Chi-restraints excluded: chain N residue 467 VAL Chi-restraints excluded: chain N residue 499 LEU Chi-restraints excluded: chain N residue 519 THR Chi-restraints excluded: chain N residue 555 ARG Chi-restraints excluded: chain N residue 559 CYS Chi-restraints excluded: chain N residue 572 THR Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 626 ILE Chi-restraints excluded: chain N residue 635 LEU Chi-restraints excluded: chain N residue 665 VAL Chi-restraints excluded: chain N residue 740 GLN Chi-restraints excluded: chain N residue 748 LEU Chi-restraints excluded: chain N residue 757 THR Chi-restraints excluded: chain N residue 761 THR Chi-restraints excluded: chain N residue 766 ILE Chi-restraints excluded: chain N residue 775 SER Chi-restraints excluded: chain N residue 778 LEU Chi-restraints excluded: chain N residue 793 SER Chi-restraints excluded: chain N residue 800 ILE Chi-restraints excluded: chain N residue 804 LEU Chi-restraints excluded: chain N residue 838 LYS Chi-restraints excluded: chain N residue 848 VAL Chi-restraints excluded: chain N residue 849 ILE Chi-restraints excluded: chain N residue 866 GLU Chi-restraints excluded: chain N residue 873 LYS Chi-restraints excluded: chain N residue 875 ARG Chi-restraints excluded: chain N residue 890 ARG Chi-restraints excluded: chain N residue 918 GLN Chi-restraints excluded: chain N residue 919 GLN Chi-restraints excluded: chain N residue 925 LEU Chi-restraints excluded: chain N residue 933 SER Chi-restraints excluded: chain N residue 947 GLN Chi-restraints excluded: chain N residue 958 VAL Chi-restraints excluded: chain N residue 972 MET Chi-restraints excluded: chain N residue 1029 LYS Chi-restraints excluded: chain N residue 1057 THR Chi-restraints excluded: chain N residue 1092 ILE Chi-restraints excluded: chain J residue 56 VAL Chi-restraints excluded: chain J residue 76 CYS Chi-restraints excluded: chain J residue 196 THR Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 229 ASN Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 282 LEU Chi-restraints excluded: chain J residue 327 LYS Chi-restraints excluded: chain J residue 331 LYS Chi-restraints excluded: chain J residue 334 LEU Chi-restraints excluded: chain J residue 387 GLU Chi-restraints excluded: chain J residue 399 THR Chi-restraints excluded: chain J residue 432 SER Chi-restraints excluded: chain J residue 492 ASP Chi-restraints excluded: chain J residue 536 LYS Chi-restraints excluded: chain J residue 543 ILE Chi-restraints excluded: chain J residue 555 ARG Chi-restraints excluded: chain J residue 557 ILE Chi-restraints excluded: chain J residue 572 THR Chi-restraints excluded: chain J residue 573 VAL Chi-restraints excluded: chain J residue 665 VAL Chi-restraints excluded: chain J residue 667 GLN Chi-restraints excluded: chain J residue 748 LEU Chi-restraints excluded: chain J residue 757 THR Chi-restraints excluded: chain J residue 776 GLN Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 818 GLU Chi-restraints excluded: chain J residue 848 VAL Chi-restraints excluded: chain J residue 850 GLN Chi-restraints excluded: chain J residue 855 ILE Chi-restraints excluded: chain J residue 872 LEU Chi-restraints excluded: chain J residue 880 ILE Chi-restraints excluded: chain J residue 898 ASP Chi-restraints excluded: chain J residue 929 GLN Chi-restraints excluded: chain J residue 931 ASP Chi-restraints excluded: chain J residue 939 THR Chi-restraints excluded: chain J residue 961 LYS Chi-restraints excluded: chain J residue 972 MET Chi-restraints excluded: chain J residue 994 GLN Chi-restraints excluded: chain J residue 998 ILE Chi-restraints excluded: chain J residue 1003 LEU Chi-restraints excluded: chain J residue 1067 SER Chi-restraints excluded: chain I residue 36 SER Chi-restraints excluded: chain I residue 92 MET Chi-restraints excluded: chain I residue 97 ASP Chi-restraints excluded: chain I residue 135 LEU Chi-restraints excluded: chain I residue 177 LYS Chi-restraints excluded: chain I residue 230 VAL Chi-restraints excluded: chain I residue 283 ILE Chi-restraints excluded: chain I residue 294 CYS Chi-restraints excluded: chain I residue 303 THR Chi-restraints excluded: chain I residue 320 LEU Chi-restraints excluded: chain I residue 363 LYS Chi-restraints excluded: chain I residue 375 VAL Chi-restraints excluded: chain I residue 380 VAL Chi-restraints excluded: chain I residue 386 ASN Chi-restraints excluded: chain I residue 390 VAL Chi-restraints excluded: chain I residue 405 SER Chi-restraints excluded: chain I residue 445 LEU Chi-restraints excluded: chain I residue 468 VAL Chi-restraints excluded: chain I residue 501 HIS Chi-restraints excluded: chain I residue 539 ILE Chi-restraints excluded: chain I residue 543 LEU Chi-restraints excluded: chain I residue 553 ARG Chi-restraints excluded: chain I residue 562 ILE Chi-restraints excluded: chain I residue 582 ILE Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 614 THR Chi-restraints excluded: chain I residue 617 SER Chi-restraints excluded: chain I residue 788 THR Chi-restraints excluded: chain I residue 813 LEU Chi-restraints excluded: chain I residue 825 LEU Chi-restraints excluded: chain I residue 858 LEU Chi-restraints excluded: chain I residue 905 MET Chi-restraints excluded: chain I residue 916 PHE Chi-restraints excluded: chain I residue 1141 GLU Chi-restraints excluded: chain F residue 46 TRP Chi-restraints excluded: chain F residue 63 TYR Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 104 ILE Chi-restraints excluded: chain F residue 107 ASP Chi-restraints excluded: chain F residue 130 MET Chi-restraints excluded: chain F residue 209 VAL Chi-restraints excluded: chain F residue 220 VAL Chi-restraints excluded: chain F residue 264 VAL Chi-restraints excluded: chain F residue 265 ILE Chi-restraints excluded: chain F residue 281 SER Chi-restraints excluded: chain F residue 297 LEU Chi-restraints excluded: chain F residue 318 ASP Chi-restraints excluded: chain F residue 367 ILE Chi-restraints excluded: chain F residue 452 LYS Chi-restraints excluded: chain F residue 471 VAL Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain F residue 479 VAL Chi-restraints excluded: chain F residue 493 LEU Chi-restraints excluded: chain F residue 495 VAL Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 526 ILE Chi-restraints excluded: chain F residue 539 LEU Chi-restraints excluded: chain F residue 543 ILE Chi-restraints excluded: chain F residue 589 GLN Chi-restraints excluded: chain F residue 591 VAL Chi-restraints excluded: chain F residue 593 LEU Chi-restraints excluded: chain F residue 681 GLU Chi-restraints excluded: chain F residue 721 ASP Chi-restraints excluded: chain F residue 743 LEU Chi-restraints excluded: chain F residue 748 LEU Chi-restraints excluded: chain F residue 802 THR Chi-restraints excluded: chain F residue 842 HIS Chi-restraints excluded: chain F residue 880 ILE Chi-restraints excluded: chain F residue 884 GLU Chi-restraints excluded: chain F residue 887 LEU Chi-restraints excluded: chain F residue 914 ILE Chi-restraints excluded: chain F residue 915 LEU Chi-restraints excluded: chain F residue 925 LEU Chi-restraints excluded: chain F residue 926 ASN Chi-restraints excluded: chain F residue 974 MET Chi-restraints excluded: chain F residue 977 MET Chi-restraints excluded: chain F residue 982 LEU Chi-restraints excluded: chain F residue 989 ASN Chi-restraints excluded: chain F residue 1026 ARG Chi-restraints excluded: chain F residue 1057 THR Chi-restraints excluded: chain F residue 1078 LEU Chi-restraints excluded: chain F residue 1092 ILE Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 25 HIS Chi-restraints excluded: chain E residue 29 VAL Chi-restraints excluded: chain E residue 44 VAL Chi-restraints excluded: chain E residue 71 LYS Chi-restraints excluded: chain E residue 89 LEU Chi-restraints excluded: chain E residue 151 SER Chi-restraints excluded: chain E residue 156 ILE Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain E residue 260 LEU Chi-restraints excluded: chain E residue 277 GLU Chi-restraints excluded: chain E residue 280 LYS Chi-restraints excluded: chain E residue 334 TYR Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 390 VAL Chi-restraints excluded: chain E residue 400 HIS Chi-restraints excluded: chain E residue 411 SER Chi-restraints excluded: chain E residue 448 THR Chi-restraints excluded: chain E residue 460 ILE Chi-restraints excluded: chain E residue 483 TYR Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 610 THR Chi-restraints excluded: chain E residue 614 THR Chi-restraints excluded: chain E residue 903 MET Chi-restraints excluded: chain E residue 915 MET Chi-restraints excluded: chain E residue 916 PHE Chi-restraints excluded: chain E residue 1105 ILE Chi-restraints excluded: chain E residue 1118 VAL Chi-restraints excluded: chain E residue 1200 MET Chi-restraints excluded: chain E residue 1201 THR Chi-restraints excluded: chain D residue 28 ILE Chi-restraints excluded: chain D residue 52 MET Chi-restraints excluded: chain D residue 72 MET Chi-restraints excluded: chain D residue 145 MET Chi-restraints excluded: chain C residue 33 VAL Chi-restraints excluded: chain C residue 77 ILE Chi-restraints excluded: chain C residue 196 ILE Chi-restraints excluded: chain C residue 238 MET Chi-restraints excluded: chain C residue 260 THR Chi-restraints excluded: chain C residue 306 LYS Chi-restraints excluded: chain C residue 367 ARG Chi-restraints excluded: chain H residue 37 MET Chi-restraints excluded: chain G residue 18 GLU Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 38 ILE Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 74 GLU Chi-restraints excluded: chain G residue 75 VAL Chi-restraints excluded: chain G residue 107 MET Chi-restraints excluded: chain G residue 141 LEU Chi-restraints excluded: chain G residue 162 MET Chi-restraints excluded: chain G residue 238 MET Chi-restraints excluded: chain G residue 306 LYS Chi-restraints excluded: chain L residue 7 GLU Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 49 LEU Chi-restraints excluded: chain L residue 53 ILE Chi-restraints excluded: chain L residue 70 LEU Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain K residue 32 SER Chi-restraints excluded: chain K residue 77 ILE Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain K residue 96 THR Chi-restraints excluded: chain K residue 116 LEU Chi-restraints excluded: chain K residue 123 SER Chi-restraints excluded: chain K residue 141 LEU Chi-restraints excluded: chain K residue 167 THR Chi-restraints excluded: chain K residue 175 LEU Chi-restraints excluded: chain K residue 220 MET Chi-restraints excluded: chain K residue 223 LEU Chi-restraints excluded: chain K residue 227 SER Chi-restraints excluded: chain K residue 260 THR Chi-restraints excluded: chain K residue 264 LEU Chi-restraints excluded: chain K residue 269 LEU Chi-restraints excluded: chain K residue 270 VAL Chi-restraints excluded: chain K residue 335 ARG Chi-restraints excluded: chain K residue 346 LEU Chi-restraints excluded: chain K residue 347 ILE Chi-restraints excluded: chain P residue 19 LEU Chi-restraints excluded: chain P residue 88 GLU Chi-restraints excluded: chain O residue 33 VAL Chi-restraints excluded: chain O residue 74 GLU Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 181 LEU Chi-restraints excluded: chain O residue 223 LEU Chi-restraints excluded: chain O residue 246 ASN Chi-restraints excluded: chain O residue 260 THR Chi-restraints excluded: chain O residue 264 LEU Chi-restraints excluded: chain O residue 346 LEU Chi-restraints excluded: chain O residue 374 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 906 optimal weight: 0.9990 chunk 689 optimal weight: 0.6980 chunk 475 optimal weight: 0.9990 chunk 101 optimal weight: 0.7980 chunk 437 optimal weight: 0.9990 chunk 615 optimal weight: 5.9990 chunk 920 optimal weight: 0.0070 chunk 974 optimal weight: 6.9990 chunk 480 optimal weight: 0.2980 chunk 872 optimal weight: 5.9990 chunk 262 optimal weight: 7.9990 overall best weight: 0.5600 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 496 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 532 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 603 GLN ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 918 GLN ** B1033 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1056 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B1085 ASN M 90 HIS ** M 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 822 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 853 HIS A1159 ASN ** N 384 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 427 GLN N 540 GLN N 544 ASN ** N 600 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 612 HIS ** N 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 817 HIS N 856 HIS ** N 863 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 997 GLN N1075 ASN ** J 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 527 GLN ** J 532 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 607 GLN ** J 929 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 947 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1013 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 64 ASN ** I 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 523 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 529 GLN ** I 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 559 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1073 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 273 ASN ** F 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 384 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 478 ASN ** F 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 740 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F1039 GLN ** E 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 579 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 615 HIS ** E 956 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 108 HIS C 39 HIS C 363 GLN H 108 HIS P 9 GLN ** P 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 108 HIS ** P 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6873 moved from start: 0.2395 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 83144 Z= 0.220 Angle : 0.735 40.215 112548 Z= 0.347 Chirality : 0.044 0.239 12504 Planarity : 0.005 0.060 14528 Dihedral : 6.043 59.814 11230 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 18.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.46 % Favored : 97.54 % Rotamer: Outliers : 5.52 % Allowed : 26.80 % Favored : 67.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.36 (0.08), residues: 10068 helix: 0.08 (0.07), residues: 5140 sheet: -0.93 (0.26), residues: 356 loop : -0.40 (0.09), residues: 4572 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP A 823 HIS 0.024 0.001 HIS K 142 PHE 0.033 0.002 PHE A 335 TYR 0.026 0.002 TYR C 277 ARG 0.011 0.000 ARG M 472 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2441 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 495 poor density : 1946 time to evaluate : 6.819 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 54 ARG cc_start: 0.7229 (OUTLIER) cc_final: 0.6709 (mtp85) REVERT: B 105 ASP cc_start: 0.5928 (OUTLIER) cc_final: 0.5728 (t0) REVERT: B 108 LYS cc_start: 0.7466 (mttp) cc_final: 0.7036 (mtmm) REVERT: B 138 GLN cc_start: 0.6934 (OUTLIER) cc_final: 0.6613 (pp30) REVERT: B 170 LEU cc_start: 0.7343 (OUTLIER) cc_final: 0.7043 (tp) REVERT: B 262 TRP cc_start: 0.8172 (p90) cc_final: 0.7797 (p90) REVERT: B 265 ILE cc_start: 0.8351 (mt) cc_final: 0.8111 (mt) REVERT: B 270 ASP cc_start: 0.7234 (m-30) cc_final: 0.6963 (m-30) REVERT: B 273 ASN cc_start: 0.7908 (OUTLIER) cc_final: 0.7671 (t0) REVERT: B 286 GLU cc_start: 0.6698 (tm-30) cc_final: 0.6075 (tm-30) REVERT: B 290 HIS cc_start: 0.7519 (m170) cc_final: 0.7277 (m170) REVERT: B 310 GLU cc_start: 0.7452 (tp30) cc_final: 0.7193 (tm-30) REVERT: B 354 GLU cc_start: 0.6363 (tt0) cc_final: 0.5330 (tp30) REVERT: B 372 MET cc_start: 0.8038 (tpp) cc_final: 0.7741 (mpp) REVERT: B 443 TRP cc_start: 0.7197 (t60) cc_final: 0.6767 (t60) REVERT: B 458 LEU cc_start: 0.8545 (OUTLIER) cc_final: 0.8327 (mm) REVERT: B 493 LEU cc_start: 0.7900 (OUTLIER) cc_final: 0.7687 (tp) REVERT: B 505 ARG cc_start: 0.7555 (OUTLIER) cc_final: 0.7160 (ttt90) REVERT: B 506 LEU cc_start: 0.7697 (OUTLIER) cc_final: 0.7493 (mp) REVERT: B 585 PHE cc_start: 0.5171 (OUTLIER) cc_final: 0.4940 (t80) REVERT: B 634 ILE cc_start: 0.8355 (OUTLIER) cc_final: 0.8103 (pt) REVERT: B 748 LEU cc_start: 0.6585 (OUTLIER) cc_final: 0.6089 (mm) REVERT: B 777 LYS cc_start: 0.7557 (ttpm) cc_final: 0.7027 (tmmm) REVERT: B 779 TRP cc_start: 0.6881 (m-90) cc_final: 0.6430 (m-90) REVERT: B 820 GLU cc_start: 0.6688 (mp0) cc_final: 0.6334 (mp0) REVERT: B 838 LYS cc_start: 0.8054 (mptt) cc_final: 0.7743 (mptt) REVERT: B 839 CYS cc_start: 0.7095 (p) cc_final: 0.6336 (p) REVERT: B 850 GLN cc_start: 0.8065 (pt0) cc_final: 0.7711 (mp10) REVERT: B 856 HIS cc_start: 0.7498 (m170) cc_final: 0.7169 (m-70) REVERT: B 874 ILE cc_start: 0.8584 (mm) cc_final: 0.8094 (pp) REVERT: B 878 TRP cc_start: 0.7251 (m-90) cc_final: 0.6996 (m-90) REVERT: B 880 ILE cc_start: 0.8581 (OUTLIER) cc_final: 0.8359 (mp) REVERT: B 906 GLU cc_start: 0.7001 (mt-10) cc_final: 0.6669 (mt-10) REVERT: B 908 LYS cc_start: 0.8490 (tttp) cc_final: 0.8242 (tttm) REVERT: B 950 GLU cc_start: 0.7125 (mm-30) cc_final: 0.6812 (mm-30) REVERT: B 968 THR cc_start: 0.7148 (p) cc_final: 0.6612 (p) REVERT: B 972 MET cc_start: 0.6014 (mpt) cc_final: 0.5657 (mtm) REVERT: B 974 MET cc_start: 0.6472 (ttp) cc_final: 0.6073 (ttp) REVERT: B 975 TYR cc_start: 0.7154 (m-80) cc_final: 0.6452 (m-80) REVERT: B 984 GLU cc_start: 0.7889 (mm-30) cc_final: 0.7488 (mm-30) REVERT: B 998 ILE cc_start: 0.8089 (tt) cc_final: 0.7868 (tp) REVERT: B 1029 LYS cc_start: 0.8557 (tppt) cc_final: 0.7950 (tppt) REVERT: B 1033 ASN cc_start: 0.7346 (m-40) cc_final: 0.7052 (m-40) REVERT: B 1034 GLU cc_start: 0.7228 (tp30) cc_final: 0.6874 (tp30) REVERT: B 1051 MET cc_start: 0.7145 (mtp) cc_final: 0.6725 (mtp) REVERT: B 1055 TYR cc_start: 0.6889 (m-80) cc_final: 0.6581 (m-80) REVERT: B 1062 LYS cc_start: 0.7972 (tmmt) cc_final: 0.7725 (tmtm) REVERT: M 38 ASP cc_start: 0.7024 (m-30) cc_final: 0.6789 (m-30) REVERT: M 328 TRP cc_start: 0.8249 (m-10) cc_final: 0.7608 (m100) REVERT: M 359 LEU cc_start: 0.8612 (mt) cc_final: 0.8374 (mp) REVERT: M 386 ASN cc_start: 0.7778 (t0) cc_final: 0.7373 (t0) REVERT: M 492 MET cc_start: 0.8348 (mtp) cc_final: 0.8102 (mtm) REVERT: M 505 LEU cc_start: 0.8087 (OUTLIER) cc_final: 0.7810 (mp) REVERT: M 512 ASP cc_start: 0.7615 (t0) cc_final: 0.7360 (t0) REVERT: M 541 GLU cc_start: 0.7582 (tp30) cc_final: 0.7350 (tp30) REVERT: M 549 TYR cc_start: 0.8524 (t80) cc_final: 0.8090 (t80) REVERT: M 785 MET cc_start: 0.7350 (mmm) cc_final: 0.7028 (mmm) REVERT: M 789 MET cc_start: 0.6001 (mtm) cc_final: 0.5739 (mtt) REVERT: M 841 ASP cc_start: 0.6298 (OUTLIER) cc_final: 0.6033 (p0) REVERT: M 915 MET cc_start: 0.6211 (mtp) cc_final: 0.5995 (mtp) REVERT: M 1090 PHE cc_start: 0.7142 (m-80) cc_final: 0.6727 (m-80) REVERT: M 1202 TYR cc_start: 0.6057 (m-80) cc_final: 0.5550 (m-80) REVERT: A 12 ASP cc_start: 0.5882 (m-30) cc_final: 0.5459 (m-30) REVERT: A 16 ARG cc_start: 0.7112 (mtt180) cc_final: 0.6853 (mtt180) REVERT: A 49 TYR cc_start: 0.6810 (m-80) cc_final: 0.6064 (m-80) REVERT: A 76 GLU cc_start: 0.7894 (tp30) cc_final: 0.7651 (tm-30) REVERT: A 78 GLU cc_start: 0.7475 (mt-10) cc_final: 0.7209 (mt-10) REVERT: A 94 ARG cc_start: 0.6978 (OUTLIER) cc_final: 0.6553 (mtt180) REVERT: A 115 LYS cc_start: 0.7633 (ptpt) cc_final: 0.7328 (ptpt) REVERT: A 133 LEU cc_start: 0.6192 (tp) cc_final: 0.5699 (tt) REVERT: A 181 PHE cc_start: 0.6839 (m-80) cc_final: 0.6535 (m-80) REVERT: A 198 ASN cc_start: 0.7575 (t0) cc_final: 0.7222 (t0) REVERT: A 210 GLU cc_start: 0.6769 (tm-30) cc_final: 0.6538 (tm-30) REVERT: A 212 LEU cc_start: 0.8191 (tt) cc_final: 0.7917 (pp) REVERT: A 236 GLN cc_start: 0.7658 (mm-40) cc_final: 0.6771 (mm-40) REVERT: A 237 HIS cc_start: 0.7345 (m-70) cc_final: 0.6925 (m-70) REVERT: A 277 GLU cc_start: 0.7605 (tp30) cc_final: 0.7108 (tp30) REVERT: A 284 ILE cc_start: 0.7634 (mm) cc_final: 0.7201 (mm) REVERT: A 288 GLN cc_start: 0.7251 (OUTLIER) cc_final: 0.6673 (pt0) REVERT: A 336 ILE cc_start: 0.8323 (pp) cc_final: 0.8069 (pp) REVERT: A 368 LEU cc_start: 0.7415 (OUTLIER) cc_final: 0.6894 (pp) REVERT: A 388 HIS cc_start: 0.6859 (m-70) cc_final: 0.6484 (m-70) REVERT: A 429 ARG cc_start: 0.7615 (ptt-90) cc_final: 0.7270 (pmm-80) REVERT: A 511 TYR cc_start: 0.7417 (m-10) cc_final: 0.7107 (m-10) REVERT: A 551 CYS cc_start: 0.7360 (t) cc_final: 0.6968 (t) REVERT: A 553 ARG cc_start: 0.6700 (OUTLIER) cc_final: 0.5637 (tpp80) REVERT: A 589 MET cc_start: 0.7948 (mtm) cc_final: 0.7096 (mtm) REVERT: A 594 PHE cc_start: 0.6554 (t80) cc_final: 0.6108 (t80) REVERT: A 618 PHE cc_start: 0.7202 (p90) cc_final: 0.6771 (p90) REVERT: A 888 MET cc_start: 0.6551 (OUTLIER) cc_final: 0.6228 (tmm) REVERT: A 1175 MET cc_start: 0.1318 (pmm) cc_final: 0.1080 (ptt) REVERT: N 270 ASP cc_start: 0.7744 (OUTLIER) cc_final: 0.7171 (m-30) REVERT: N 274 ARG cc_start: 0.7761 (mtm-85) cc_final: 0.7449 (mtm-85) REVERT: N 311 VAL cc_start: 0.8523 (t) cc_final: 0.8197 (p) REVERT: N 312 LEU cc_start: 0.8315 (OUTLIER) cc_final: 0.7960 (tt) REVERT: N 313 PHE cc_start: 0.8264 (t80) cc_final: 0.7833 (t80) REVERT: N 358 PHE cc_start: 0.8448 (m-10) cc_final: 0.7911 (m-10) REVERT: N 415 ASP cc_start: 0.7419 (m-30) cc_final: 0.7187 (m-30) REVERT: N 567 ARG cc_start: 0.8179 (OUTLIER) cc_final: 0.7875 (ttp-110) REVERT: N 585 PHE cc_start: 0.7189 (OUTLIER) cc_final: 0.6286 (m-80) REVERT: N 780 LEU cc_start: 0.7938 (tp) cc_final: 0.7500 (mm) REVERT: N 802 THR cc_start: 0.7962 (m) cc_final: 0.7719 (p) REVERT: N 820 GLU cc_start: 0.7219 (mp0) cc_final: 0.6541 (mp0) REVERT: N 831 ILE cc_start: 0.7885 (mm) cc_final: 0.7519 (tp) REVERT: N 844 GLU cc_start: 0.7396 (mp0) cc_final: 0.6886 (pm20) REVERT: N 848 VAL cc_start: 0.7734 (OUTLIER) cc_final: 0.7415 (m) REVERT: N 880 ILE cc_start: 0.7572 (pt) cc_final: 0.7183 (mt) REVERT: N 888 GLN cc_start: 0.7598 (mm-40) cc_final: 0.7283 (mm-40) REVERT: N 898 ASP cc_start: 0.7028 (m-30) cc_final: 0.6810 (t70) REVERT: N 918 GLN cc_start: 0.4342 (OUTLIER) cc_final: 0.4061 (pp30) REVERT: N 977 MET cc_start: 0.7185 (OUTLIER) cc_final: 0.6016 (tmt) REVERT: N 1008 ILE cc_start: 0.8509 (mm) cc_final: 0.8186 (mp) REVERT: N 1034 GLU cc_start: 0.7167 (mm-30) cc_final: 0.6902 (mm-30) REVERT: J 80 GLN cc_start: 0.7370 (OUTLIER) cc_final: 0.6824 (mm-40) REVERT: J 115 GLU cc_start: 0.7638 (mt-10) cc_final: 0.7354 (mt-10) REVERT: J 148 CYS cc_start: 0.7222 (p) cc_final: 0.6802 (t) REVERT: J 213 TYR cc_start: 0.7909 (p90) cc_final: 0.7708 (p90) REVERT: J 331 LYS cc_start: 0.8002 (OUTLIER) cc_final: 0.7739 (mtpt) REVERT: J 386 GLN cc_start: 0.7878 (tp40) cc_final: 0.7593 (mm-40) REVERT: J 388 TYR cc_start: 0.8376 (m-80) cc_final: 0.7090 (m-80) REVERT: J 456 ASP cc_start: 0.7485 (t0) cc_final: 0.6842 (t0) REVERT: J 491 ASN cc_start: 0.7579 (t0) cc_final: 0.7329 (t160) REVERT: J 587 MET cc_start: 0.7895 (mtm) cc_final: 0.7622 (mtm) REVERT: J 818 GLU cc_start: 0.4980 (OUTLIER) cc_final: 0.4713 (pt0) REVERT: J 851 GLN cc_start: 0.7683 (mm-40) cc_final: 0.7239 (mt0) REVERT: J 855 ILE cc_start: 0.7659 (OUTLIER) cc_final: 0.7450 (pp) REVERT: J 878 TRP cc_start: 0.6767 (m-90) cc_final: 0.6385 (m-90) REVERT: J 884 GLU cc_start: 0.6936 (tt0) cc_final: 0.6570 (tt0) REVERT: J 909 GLN cc_start: 0.7933 (mm-40) cc_final: 0.7557 (tp40) REVERT: J 910 LEU cc_start: 0.8432 (tt) cc_final: 0.8184 (tm) REVERT: J 923 CYS cc_start: 0.7999 (t) cc_final: 0.7757 (t) REVERT: J 983 VAL cc_start: 0.7893 (p) cc_final: 0.7615 (m) REVERT: J 998 ILE cc_start: 0.8636 (OUTLIER) cc_final: 0.8312 (tp) REVERT: J 1001 GLU cc_start: 0.7397 (mt-10) cc_final: 0.7134 (pt0) REVERT: J 1026 ARG cc_start: 0.7578 (ttm-80) cc_final: 0.6918 (mtp85) REVERT: J 1027 LEU cc_start: 0.8091 (mt) cc_final: 0.7803 (mt) REVERT: J 1030 GLU cc_start: 0.7121 (OUTLIER) cc_final: 0.6715 (pp20) REVERT: J 1056 ASN cc_start: 0.7511 (m110) cc_final: 0.7092 (p0) REVERT: J 1069 LEU cc_start: 0.8570 (mt) cc_final: 0.8356 (mp) REVERT: I 14 TYR cc_start: 0.8517 (m-80) cc_final: 0.8117 (m-80) REVERT: I 36 SER cc_start: 0.7100 (m) cc_final: 0.6877 (p) REVERT: I 37 TYR cc_start: 0.6640 (m-80) cc_final: 0.6376 (m-80) REVERT: I 170 PHE cc_start: 0.8321 (m-10) cc_final: 0.7999 (m-80) REVERT: I 226 SER cc_start: 0.8308 (m) cc_final: 0.8072 (t) REVERT: I 283 ILE cc_start: 0.8089 (OUTLIER) cc_final: 0.7885 (mt) REVERT: I 286 LYS cc_start: 0.8615 (mttp) cc_final: 0.8400 (mmmt) REVERT: I 346 GLU cc_start: 0.7223 (pp20) cc_final: 0.6933 (pp20) REVERT: I 458 LYS cc_start: 0.8729 (mmmm) cc_final: 0.8517 (mmmm) REVERT: I 538 MET cc_start: 0.8042 (mmm) cc_final: 0.7570 (tpt) REVERT: I 543 LEU cc_start: 0.7768 (tp) cc_final: 0.7459 (tp) REVERT: I 546 ASP cc_start: 0.7645 (p0) cc_final: 0.7039 (p0) REVERT: I 586 LEU cc_start: 0.8576 (mm) cc_final: 0.8191 (mt) REVERT: I 789 MET cc_start: 0.6941 (ttt) cc_final: 0.6474 (ttt) REVERT: I 876 LEU cc_start: 0.8006 (tp) cc_final: 0.7771 (tt) REVERT: I 900 TYR cc_start: 0.7516 (m-10) cc_final: 0.7262 (m-10) REVERT: I 905 MET cc_start: 0.7616 (OUTLIER) cc_final: 0.7142 (ttm) REVERT: I 927 MET cc_start: 0.8267 (mtp) cc_final: 0.7943 (mtm) REVERT: I 1056 ARG cc_start: 0.8246 (ttt90) cc_final: 0.7666 (mpp-170) REVERT: I 1073 GLN cc_start: 0.7771 (mp-120) cc_final: 0.7516 (mp-120) REVERT: I 1088 GLU cc_start: 0.7512 (pp20) cc_final: 0.7066 (pp20) REVERT: I 1137 LEU cc_start: 0.7861 (mp) cc_final: 0.6984 (tp) REVERT: I 1143 HIS cc_start: 0.7219 (m170) cc_final: 0.6755 (m170) REVERT: F 104 ILE cc_start: 0.8704 (OUTLIER) cc_final: 0.8273 (OUTLIER) REVERT: F 130 MET cc_start: 0.6495 (OUTLIER) cc_final: 0.6071 (mpp) REVERT: F 209 VAL cc_start: 0.7568 (OUTLIER) cc_final: 0.6268 (m) REVERT: F 220 VAL cc_start: 0.7234 (OUTLIER) cc_final: 0.6502 (p) REVERT: F 222 GLU cc_start: 0.6946 (pm20) cc_final: 0.6565 (pm20) REVERT: F 309 ASP cc_start: 0.7808 (t0) cc_final: 0.7529 (t0) REVERT: F 311 VAL cc_start: 0.8342 (t) cc_final: 0.7855 (m) REVERT: F 315 GLN cc_start: 0.7532 (mm-40) cc_final: 0.7315 (mt0) REVERT: F 318 ASP cc_start: 0.7021 (OUTLIER) cc_final: 0.6517 (p0) REVERT: F 319 LYS cc_start: 0.7917 (mtpt) cc_final: 0.7384 (mmmm) REVERT: F 452 LYS cc_start: 0.7239 (OUTLIER) cc_final: 0.6936 (mmmm) REVERT: F 490 GLU cc_start: 0.7534 (mp0) cc_final: 0.7254 (mm-30) REVERT: F 492 ASP cc_start: 0.7161 (p0) cc_final: 0.6873 (p0) REVERT: F 536 LYS cc_start: 0.7942 (tppt) cc_final: 0.7641 (tppp) REVERT: F 539 LEU cc_start: 0.7197 (OUTLIER) cc_final: 0.6988 (mm) REVERT: F 549 LEU cc_start: 0.6967 (mm) cc_final: 0.6708 (mt) REVERT: F 555 ARG cc_start: 0.6860 (ptm160) cc_final: 0.6648 (ptm160) REVERT: F 603 GLN cc_start: 0.7583 (mm-40) cc_final: 0.7305 (mm-40) REVERT: F 641 LEU cc_start: 0.8192 (OUTLIER) cc_final: 0.7953 (tt) REVERT: F 643 LYS cc_start: 0.8023 (tmmt) cc_final: 0.7817 (tmmt) REVERT: F 654 ASP cc_start: 0.6937 (p0) cc_final: 0.6709 (p0) REVERT: F 743 LEU cc_start: 0.7920 (OUTLIER) cc_final: 0.7667 (mm) REVERT: F 765 HIS cc_start: 0.4598 (m-70) cc_final: 0.4238 (m-70) REVERT: F 772 ARG cc_start: 0.8015 (tpp-160) cc_final: 0.7756 (tpm170) REVERT: F 876 ILE cc_start: 0.7614 (pt) cc_final: 0.7406 (mp) REVERT: F 880 ILE cc_start: 0.7154 (OUTLIER) cc_final: 0.6779 (mp) REVERT: F 883 MET cc_start: 0.7266 (tpp) cc_final: 0.6728 (tpp) REVERT: F 884 GLU cc_start: 0.7207 (OUTLIER) cc_final: 0.6581 (pt0) REVERT: F 899 LEU cc_start: 0.8202 (tp) cc_final: 0.7856 (tm) REVERT: F 903 SER cc_start: 0.8277 (OUTLIER) cc_final: 0.7695 (t) REVERT: F 906 GLU cc_start: 0.7476 (mm-30) cc_final: 0.7258 (mp0) REVERT: F 908 LYS cc_start: 0.8373 (tppt) cc_final: 0.8134 (mmtp) REVERT: F 910 LEU cc_start: 0.8180 (tp) cc_final: 0.7692 (tp) REVERT: F 927 ARG cc_start: 0.7000 (mtt-85) cc_final: 0.6761 (mmp80) REVERT: F 931 ASP cc_start: 0.7037 (m-30) cc_final: 0.6708 (m-30) REVERT: F 951 ARG cc_start: 0.7376 (OUTLIER) cc_final: 0.6905 (ttm-80) REVERT: F 961 LYS cc_start: 0.7509 (mttt) cc_final: 0.6875 (mttt) REVERT: F 1000 VAL cc_start: 0.8330 (p) cc_final: 0.8122 (m) REVERT: F 1008 ILE cc_start: 0.8219 (mm) cc_final: 0.7964 (mp) REVERT: F 1032 PHE cc_start: 0.8206 (t80) cc_final: 0.7903 (t80) REVERT: F 1035 PHE cc_start: 0.8348 (t80) cc_final: 0.7823 (t80) REVERT: F 1036 GLN cc_start: 0.8378 (tt0) cc_final: 0.8145 (tt0) REVERT: F 1038 ASP cc_start: 0.7430 (m-30) cc_final: 0.7164 (p0) REVERT: F 1051 MET cc_start: 0.6226 (mmp) cc_final: 0.5982 (mmp) REVERT: F 1070 THR cc_start: 0.8129 (t) cc_final: 0.7860 (p) REVERT: F 1076 LEU cc_start: 0.8110 (OUTLIER) cc_final: 0.7876 (tm) REVERT: E 16 ARG cc_start: 0.7574 (ptp-110) cc_final: 0.7368 (ptp-110) REVERT: E 20 GLN cc_start: 0.7549 (mt0) cc_final: 0.7193 (tt0) REVERT: E 39 GLN cc_start: 0.6458 (tm-30) cc_final: 0.6235 (tm-30) REVERT: E 136 ASP cc_start: 0.6589 (p0) cc_final: 0.5989 (p0) REVERT: E 149 THR cc_start: 0.7545 (p) cc_final: 0.7261 (t) REVERT: E 212 LEU cc_start: 0.8248 (mt) cc_final: 0.7891 (mm) REVERT: E 213 ASP cc_start: 0.6140 (p0) cc_final: 0.5853 (p0) REVERT: E 277 GLU cc_start: 0.7529 (OUTLIER) cc_final: 0.7223 (pm20) REVERT: E 395 MET cc_start: 0.6746 (ttm) cc_final: 0.6397 (ttm) REVERT: E 483 TYR cc_start: 0.6165 (OUTLIER) cc_final: 0.5904 (t80) REVERT: E 514 ARG cc_start: 0.8037 (mmm160) cc_final: 0.7573 (mmm-85) REVERT: E 594 PHE cc_start: 0.6112 (t80) cc_final: 0.5880 (t80) REVERT: E 618 PHE cc_start: 0.6497 (p90) cc_final: 0.6124 (p90) REVERT: E 903 MET cc_start: 0.6935 (OUTLIER) cc_final: 0.6643 (pmm) REVERT: E 917 ARG cc_start: 0.3837 (OUTLIER) cc_final: 0.3519 (ttm110) REVERT: D 28 ILE cc_start: 0.3169 (OUTLIER) cc_final: 0.2908 (mm) REVERT: D 52 MET cc_start: 0.6232 (OUTLIER) cc_final: 0.5944 (ttp) REVERT: D 77 MET cc_start: -0.1492 (mmt) cc_final: -0.2156 (mmt) REVERT: C 306 LYS cc_start: 0.1429 (OUTLIER) cc_final: 0.1091 (ttmm) REVERT: H 37 MET cc_start: -0.0136 (OUTLIER) cc_final: -0.0637 (tmt) REVERT: H 145 MET cc_start: -0.3026 (ttm) cc_final: -0.3344 (ttm) REVERT: G 20 TYR cc_start: 0.6730 (m-80) cc_final: 0.6083 (m-80) REVERT: G 131 MET cc_start: 0.5965 (mtp) cc_final: 0.5670 (mtp) REVERT: G 213 MET cc_start: 0.0521 (tmt) cc_final: 0.0221 (tmt) REVERT: G 220 MET cc_start: 0.4875 (mtt) cc_final: 0.4392 (mtt) REVERT: G 236 MET cc_start: 0.4328 (mmm) cc_final: 0.3900 (mmm) REVERT: G 237 LEU cc_start: 0.4991 (OUTLIER) cc_final: 0.4047 (tm) REVERT: G 238 MET cc_start: -0.0026 (OUTLIER) cc_final: -0.2446 (mpp) REVERT: G 240 ARG cc_start: 0.6167 (mpp80) cc_final: 0.5830 (mpp80) REVERT: G 367 ARG cc_start: 0.3717 (OUTLIER) cc_final: 0.2620 (ptp-110) REVERT: L 37 MET cc_start: 0.3375 (pp-130) cc_final: 0.2597 (mmt) REVERT: L 70 LEU cc_start: 0.8286 (OUTLIER) cc_final: 0.7987 (pp) REVERT: L 88 GLU cc_start: 0.7645 (tp30) cc_final: 0.7239 (tp30) REVERT: L 124 GLU cc_start: 0.7601 (tm-30) cc_final: 0.7362 (tp30) REVERT: L 125 MET cc_start: 0.7320 (mtt) cc_final: 0.7051 (mtt) REVERT: K 49 LYS cc_start: 0.7712 (ttpp) cc_final: 0.7240 (ttmm) REVERT: K 63 GLU cc_start: 0.7879 (mt-10) cc_final: 0.7540 (mt-10) REVERT: K 67 LEU cc_start: 0.8569 (tp) cc_final: 0.8227 (mp) REVERT: K 69 GLU cc_start: 0.7460 (mm-30) cc_final: 0.7126 (mm-30) REVERT: K 77 ILE cc_start: 0.8750 (OUTLIER) cc_final: 0.8377 (pp) REVERT: K 78 LEU cc_start: 0.8162 (mt) cc_final: 0.7585 (mp) REVERT: K 107 MET cc_start: 0.6055 (mmm) cc_final: 0.5345 (mmm) REVERT: K 109 ARG cc_start: 0.6765 (mtp85) cc_final: 0.6014 (mtp85) REVERT: K 115 TYR cc_start: 0.8517 (t80) cc_final: 0.7943 (t80) REVERT: K 136 GLU cc_start: 0.7803 (tm-30) cc_final: 0.7095 (tm-30) REVERT: K 141 LEU cc_start: 0.8460 (OUTLIER) cc_final: 0.8187 (mp) REVERT: K 171 PHE cc_start: 0.7047 (m-10) cc_final: 0.6719 (m-10) REVERT: K 200 MET cc_start: 0.7902 (mtt) cc_final: 0.7642 (mtt) REVERT: K 213 MET cc_start: 0.7330 (mmm) cc_final: 0.6774 (mmm) REVERT: K 232 HIS cc_start: 0.7095 (t-90) cc_final: 0.6722 (t-90) REVERT: K 253 GLU cc_start: 0.8632 (pt0) cc_final: 0.8335 (pm20) REVERT: K 265 VAL cc_start: 0.8510 (t) cc_final: 0.8298 (m) REVERT: K 269 LEU cc_start: 0.7990 (OUTLIER) cc_final: 0.7469 (tm) REVERT: K 277 TYR cc_start: 0.6615 (t80) cc_final: 0.5720 (t80) REVERT: K 355 TYR cc_start: 0.7742 (m-80) cc_final: 0.7323 (m-80) REVERT: K 360 LYS cc_start: 0.7154 (mtpt) cc_final: 0.6848 (mtpt) REVERT: K 361 LYS cc_start: 0.7506 (OUTLIER) cc_final: 0.7295 (mmtp) REVERT: P 52 MET cc_start: 0.8058 (mmt) cc_final: 0.7672 (mmt) REVERT: P 66 PHE cc_start: 0.8429 (t80) cc_final: 0.7513 (t80) REVERT: P 68 GLU cc_start: 0.7229 (mm-30) cc_final: 0.6644 (mm-30) REVERT: P 69 PHE cc_start: 0.7715 (t80) cc_final: 0.6998 (t80) REVERT: P 84 GLU cc_start: 0.8665 (mt-10) cc_final: 0.8126 (mt-10) REVERT: P 88 GLU cc_start: 0.8144 (mm-30) cc_final: 0.7378 (tp30) REVERT: P 106 LEU cc_start: 0.5688 (OUTLIER) cc_final: 0.5194 (tp) REVERT: P 110 MET cc_start: 0.5481 (mtt) cc_final: 0.5256 (mtt) REVERT: P 121 GLU cc_start: 0.6743 (mp0) cc_final: 0.6437 (mp0) REVERT: P 124 GLU cc_start: 0.7566 (pt0) cc_final: 0.7245 (tp30) REVERT: O 33 VAL cc_start: 0.7693 (OUTLIER) cc_final: 0.6984 (p) REVERT: O 36 ARG cc_start: 0.6503 (mtm110) cc_final: 0.6281 (mtm110) REVERT: O 50 VAL cc_start: 0.7322 (t) cc_final: 0.6859 (m) REVERT: O 67 LEU cc_start: 0.8411 (mm) cc_final: 0.8192 (mm) REVERT: O 94 TYR cc_start: 0.6812 (m-80) cc_final: 0.6495 (m-10) REVERT: O 109 ARG cc_start: 0.7645 (mtp85) cc_final: 0.7325 (mtp85) REVERT: O 113 PHE cc_start: 0.5814 (t80) cc_final: 0.5553 (t80) REVERT: O 138 ILE cc_start: 0.7843 (mt) cc_final: 0.7398 (tt) REVERT: O 165 LYS cc_start: 0.7087 (mmtp) cc_final: 0.6322 (mmmm) REVERT: O 204 HIS cc_start: 0.7552 (t-90) cc_final: 0.7336 (t-90) REVERT: O 212 ASP cc_start: 0.7949 (m-30) cc_final: 0.7664 (m-30) REVERT: O 232 HIS cc_start: 0.7339 (t-90) cc_final: 0.6559 (t-90) REVERT: O 237 LEU cc_start: 0.8169 (tm) cc_final: 0.7695 (mp) REVERT: O 249 PHE cc_start: 0.5833 (m-80) cc_final: 0.5178 (m-10) REVERT: O 253 GLU cc_start: 0.8114 (pt0) cc_final: 0.7667 (pm20) REVERT: O 257 TYR cc_start: 0.6206 (m-80) cc_final: 0.5916 (m-80) REVERT: O 323 ARG cc_start: 0.8559 (tpm170) cc_final: 0.8049 (tpm170) REVERT: O 324 ARG cc_start: 0.7663 (ptp-110) cc_final: 0.7333 (ptp-110) REVERT: O 350 TYR cc_start: 0.6643 (m-80) cc_final: 0.6137 (m-80) outliers start: 495 outliers final: 265 residues processed: 2221 average time/residue: 1.4752 time to fit residues: 4482.4046 Evaluate side-chains 2227 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 331 poor density : 1896 time to evaluate : 6.795 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 54 ARG Chi-restraints excluded: chain B residue 105 ASP Chi-restraints excluded: chain B residue 138 GLN Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 170 LEU Chi-restraints excluded: chain B residue 234 LEU Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 273 ASN Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 291 ASN Chi-restraints excluded: chain B residue 292 THR Chi-restraints excluded: chain B residue 332 ARG Chi-restraints excluded: chain B residue 377 VAL Chi-restraints excluded: chain B residue 449 ILE Chi-restraints excluded: chain B residue 458 LEU Chi-restraints excluded: chain B residue 493 LEU Chi-restraints excluded: chain B residue 505 ARG Chi-restraints excluded: chain B residue 506 LEU Chi-restraints excluded: chain B residue 535 VAL Chi-restraints excluded: chain B residue 565 ILE Chi-restraints excluded: chain B residue 573 VAL Chi-restraints excluded: chain B residue 585 PHE Chi-restraints excluded: chain B residue 593 LEU Chi-restraints excluded: chain B residue 598 ILE Chi-restraints excluded: chain B residue 634 ILE Chi-restraints excluded: chain B residue 641 LEU Chi-restraints excluded: chain B residue 669 ASP Chi-restraints excluded: chain B residue 743 LEU Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 757 THR Chi-restraints excluded: chain B residue 811 THR Chi-restraints excluded: chain B residue 872 LEU Chi-restraints excluded: chain B residue 880 ILE Chi-restraints excluded: chain B residue 954 ASN Chi-restraints excluded: chain B residue 963 LEU Chi-restraints excluded: chain B residue 977 MET Chi-restraints excluded: chain B residue 983 VAL Chi-restraints excluded: chain B residue 1016 LEU Chi-restraints excluded: chain B residue 1057 THR Chi-restraints excluded: chain B residue 1082 VAL Chi-restraints excluded: chain B residue 1092 ILE Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 57 LEU Chi-restraints excluded: chain M residue 97 ASP Chi-restraints excluded: chain M residue 105 SER Chi-restraints excluded: chain M residue 140 VAL Chi-restraints excluded: chain M residue 151 SER Chi-restraints excluded: chain M residue 347 GLN Chi-restraints excluded: chain M residue 375 VAL Chi-restraints excluded: chain M residue 381 ASP Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 488 CYS Chi-restraints excluded: chain M residue 501 HIS Chi-restraints excluded: chain M residue 505 LEU Chi-restraints excluded: chain M residue 557 THR Chi-restraints excluded: chain M residue 563 THR Chi-restraints excluded: chain M residue 583 LEU Chi-restraints excluded: chain M residue 841 ASP Chi-restraints excluded: chain M residue 842 GLU Chi-restraints excluded: chain M residue 848 LEU Chi-restraints excluded: chain M residue 855 THR Chi-restraints excluded: chain M residue 874 GLU Chi-restraints excluded: chain M residue 892 ILE Chi-restraints excluded: chain M residue 916 PHE Chi-restraints excluded: chain M residue 1115 LEU Chi-restraints excluded: chain M residue 1118 VAL Chi-restraints excluded: chain A residue 6 ASN Chi-restraints excluded: chain A residue 71 LYS Chi-restraints excluded: chain A residue 94 ARG Chi-restraints excluded: chain A residue 151 SER Chi-restraints excluded: chain A residue 156 ILE Chi-restraints excluded: chain A residue 162 VAL Chi-restraints excluded: chain A residue 172 ILE Chi-restraints excluded: chain A residue 214 GLU Chi-restraints excluded: chain A residue 220 VAL Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 288 GLN Chi-restraints excluded: chain A residue 330 LEU Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 418 LEU Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 439 VAL Chi-restraints excluded: chain A residue 493 LYS Chi-restraints excluded: chain A residue 553 ARG Chi-restraints excluded: chain A residue 556 MET Chi-restraints excluded: chain A residue 666 HIS Chi-restraints excluded: chain A residue 849 SER Chi-restraints excluded: chain A residue 888 MET Chi-restraints excluded: chain A residue 890 ILE Chi-restraints excluded: chain A residue 903 MET Chi-restraints excluded: chain A residue 1118 VAL Chi-restraints excluded: chain A residue 1187 LEU Chi-restraints excluded: chain N residue 61 LEU Chi-restraints excluded: chain N residue 74 LYS Chi-restraints excluded: chain N residue 151 SER Chi-restraints excluded: chain N residue 220 VAL Chi-restraints excluded: chain N residue 270 ASP Chi-restraints excluded: chain N residue 312 LEU Chi-restraints excluded: chain N residue 331 LYS Chi-restraints excluded: chain N residue 361 ILE Chi-restraints excluded: chain N residue 367 ILE Chi-restraints excluded: chain N residue 379 ARG Chi-restraints excluded: chain N residue 392 LEU Chi-restraints excluded: chain N residue 462 LYS Chi-restraints excluded: chain N residue 467 VAL Chi-restraints excluded: chain N residue 499 LEU Chi-restraints excluded: chain N residue 519 THR Chi-restraints excluded: chain N residue 567 ARG Chi-restraints excluded: chain N residue 572 THR Chi-restraints excluded: chain N residue 573 VAL Chi-restraints excluded: chain N residue 585 PHE Chi-restraints excluded: chain N residue 626 ILE Chi-restraints excluded: chain N residue 635 LEU Chi-restraints excluded: chain N residue 665 VAL Chi-restraints excluded: chain N residue 740 GLN Chi-restraints excluded: chain N residue 748 LEU Chi-restraints excluded: chain N residue 757 THR Chi-restraints excluded: chain N residue 793 SER Chi-restraints excluded: chain N residue 848 VAL Chi-restraints excluded: chain N residue 849 ILE Chi-restraints excluded: chain N residue 866 GLU Chi-restraints excluded: chain N residue 875 ARG Chi-restraints excluded: chain N residue 918 GLN Chi-restraints excluded: chain N residue 919 GLN Chi-restraints excluded: chain N residue 943 ASP Chi-restraints excluded: chain N residue 947 GLN Chi-restraints excluded: chain N residue 958 VAL Chi-restraints excluded: chain N residue 977 MET Chi-restraints excluded: chain N residue 986 THR Chi-restraints excluded: chain N residue 1012 ARG Chi-restraints excluded: chain N residue 1023 ASP Chi-restraints excluded: chain N residue 1029 LYS Chi-restraints excluded: chain N residue 1057 THR Chi-restraints excluded: chain N residue 1092 ILE Chi-restraints excluded: chain J residue 80 GLN Chi-restraints excluded: chain J residue 196 THR Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 229 ASN Chi-restraints excluded: chain J residue 282 LEU Chi-restraints excluded: chain J residue 327 LYS Chi-restraints excluded: chain J residue 331 LYS Chi-restraints excluded: chain J residue 399 THR Chi-restraints excluded: chain J residue 484 SER Chi-restraints excluded: chain J residue 515 ILE Chi-restraints excluded: chain J residue 531 GLN Chi-restraints excluded: chain J residue 536 LYS Chi-restraints excluded: chain J residue 543 ILE Chi-restraints excluded: chain J residue 557 ILE Chi-restraints excluded: chain J residue 573 VAL Chi-restraints excluded: chain J residue 740 GLN Chi-restraints excluded: chain J residue 748 LEU Chi-restraints excluded: chain J residue 757 THR Chi-restraints excluded: chain J residue 776 GLN Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 818 GLU Chi-restraints excluded: chain J residue 848 VAL Chi-restraints excluded: chain J residue 855 ILE Chi-restraints excluded: chain J residue 872 LEU Chi-restraints excluded: chain J residue 880 ILE Chi-restraints excluded: chain J residue 898 ASP Chi-restraints excluded: chain J residue 929 GLN Chi-restraints excluded: chain J residue 931 ASP Chi-restraints excluded: chain J residue 972 MET Chi-restraints excluded: chain J residue 994 GLN Chi-restraints excluded: chain J residue 998 ILE Chi-restraints excluded: chain J residue 1004 MET Chi-restraints excluded: chain J residue 1030 GLU Chi-restraints excluded: chain J residue 1066 CYS Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain I residue 51 ILE Chi-restraints excluded: chain I residue 92 MET Chi-restraints excluded: chain I residue 93 ILE Chi-restraints excluded: chain I residue 97 ASP Chi-restraints excluded: chain I residue 135 LEU Chi-restraints excluded: chain I residue 230 VAL Chi-restraints excluded: chain I residue 270 VAL Chi-restraints excluded: chain I residue 283 ILE Chi-restraints excluded: chain I residue 303 THR Chi-restraints excluded: chain I residue 363 LYS Chi-restraints excluded: chain I residue 380 VAL Chi-restraints excluded: chain I residue 390 VAL Chi-restraints excluded: chain I residue 405 SER Chi-restraints excluded: chain I residue 468 VAL Chi-restraints excluded: chain I residue 501 HIS Chi-restraints excluded: chain I residue 562 ILE Chi-restraints excluded: chain I residue 788 THR Chi-restraints excluded: chain I residue 858 LEU Chi-restraints excluded: chain I residue 905 MET Chi-restraints excluded: chain I residue 915 MET Chi-restraints excluded: chain I residue 916 PHE Chi-restraints excluded: chain I residue 1160 ASP Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 104 ILE Chi-restraints excluded: chain F residue 130 MET Chi-restraints excluded: chain F residue 165 GLU Chi-restraints excluded: chain F residue 170 LEU Chi-restraints excluded: chain F residue 209 VAL Chi-restraints excluded: chain F residue 220 VAL Chi-restraints excluded: chain F residue 265 ILE Chi-restraints excluded: chain F residue 297 LEU Chi-restraints excluded: chain F residue 318 ASP Chi-restraints excluded: chain F residue 367 ILE Chi-restraints excluded: chain F residue 452 LYS Chi-restraints excluded: chain F residue 471 VAL Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain F residue 493 LEU Chi-restraints excluded: chain F residue 495 VAL Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 526 ILE Chi-restraints excluded: chain F residue 539 LEU Chi-restraints excluded: chain F residue 593 LEU Chi-restraints excluded: chain F residue 594 LEU Chi-restraints excluded: chain F residue 641 LEU Chi-restraints excluded: chain F residue 681 GLU Chi-restraints excluded: chain F residue 721 ASP Chi-restraints excluded: chain F residue 743 LEU Chi-restraints excluded: chain F residue 748 LEU Chi-restraints excluded: chain F residue 842 HIS Chi-restraints excluded: chain F residue 846 GLU Chi-restraints excluded: chain F residue 880 ILE Chi-restraints excluded: chain F residue 884 GLU Chi-restraints excluded: chain F residue 903 SER Chi-restraints excluded: chain F residue 923 CYS Chi-restraints excluded: chain F residue 951 ARG Chi-restraints excluded: chain F residue 973 THR Chi-restraints excluded: chain F residue 974 MET Chi-restraints excluded: chain F residue 977 MET Chi-restraints excluded: chain F residue 982 LEU Chi-restraints excluded: chain F residue 989 ASN Chi-restraints excluded: chain F residue 1026 ARG Chi-restraints excluded: chain F residue 1054 PHE Chi-restraints excluded: chain F residue 1057 THR Chi-restraints excluded: chain F residue 1076 LEU Chi-restraints excluded: chain F residue 1091 LEU Chi-restraints excluded: chain F residue 1092 ILE Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 29 VAL Chi-restraints excluded: chain E residue 59 LEU Chi-restraints excluded: chain E residue 63 LYS Chi-restraints excluded: chain E residue 71 LYS Chi-restraints excluded: chain E residue 151 SER Chi-restraints excluded: chain E residue 156 ILE Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain E residue 260 LEU Chi-restraints excluded: chain E residue 270 VAL Chi-restraints excluded: chain E residue 277 GLU Chi-restraints excluded: chain E residue 334 TYR Chi-restraints excluded: chain E residue 337 LEU Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 390 VAL Chi-restraints excluded: chain E residue 391 ASP Chi-restraints excluded: chain E residue 400 HIS Chi-restraints excluded: chain E residue 411 SER Chi-restraints excluded: chain E residue 460 ILE Chi-restraints excluded: chain E residue 483 TYR Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 610 THR Chi-restraints excluded: chain E residue 614 THR Chi-restraints excluded: chain E residue 903 MET Chi-restraints excluded: chain E residue 915 MET Chi-restraints excluded: chain E residue 917 ARG Chi-restraints excluded: chain E residue 933 HIS Chi-restraints excluded: chain E residue 954 MET Chi-restraints excluded: chain E residue 1105 ILE Chi-restraints excluded: chain E residue 1118 VAL Chi-restraints excluded: chain E residue 1200 MET Chi-restraints excluded: chain E residue 1201 THR Chi-restraints excluded: chain D residue 19 LEU Chi-restraints excluded: chain D residue 28 ILE Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 52 MET Chi-restraints excluded: chain D residue 72 MET Chi-restraints excluded: chain D residue 145 MET Chi-restraints excluded: chain C residue 33 VAL Chi-restraints excluded: chain C residue 77 ILE Chi-restraints excluded: chain C residue 141 LEU Chi-restraints excluded: chain C residue 196 ILE Chi-restraints excluded: chain C residue 238 MET Chi-restraints excluded: chain C residue 260 THR Chi-restraints excluded: chain C residue 278 THR Chi-restraints excluded: chain C residue 306 LYS Chi-restraints excluded: chain C residue 340 LEU Chi-restraints excluded: chain H residue 37 MET Chi-restraints excluded: chain H residue 77 MET Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 38 ILE Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 99 PHE Chi-restraints excluded: chain G residue 107 MET Chi-restraints excluded: chain G residue 141 LEU Chi-restraints excluded: chain G residue 162 MET Chi-restraints excluded: chain G residue 237 LEU Chi-restraints excluded: chain G residue 238 MET Chi-restraints excluded: chain G residue 367 ARG Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 33 LEU Chi-restraints excluded: chain L residue 70 LEU Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain K residue 77 ILE Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain K residue 116 LEU Chi-restraints excluded: chain K residue 141 LEU Chi-restraints excluded: chain K residue 167 THR Chi-restraints excluded: chain K residue 175 LEU Chi-restraints excluded: chain K residue 220 MET Chi-restraints excluded: chain K residue 227 SER Chi-restraints excluded: chain K residue 237 LEU Chi-restraints excluded: chain K residue 260 THR Chi-restraints excluded: chain K residue 264 LEU Chi-restraints excluded: chain K residue 266 SER Chi-restraints excluded: chain K residue 269 LEU Chi-restraints excluded: chain K residue 361 LYS Chi-restraints excluded: chain P residue 61 ASN Chi-restraints excluded: chain P residue 106 LEU Chi-restraints excluded: chain P residue 140 GLU Chi-restraints excluded: chain O residue 33 VAL Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 122 LEU Chi-restraints excluded: chain O residue 181 LEU Chi-restraints excluded: chain O residue 238 MET Chi-restraints excluded: chain O residue 260 THR Chi-restraints excluded: chain O residue 264 LEU Chi-restraints excluded: chain O residue 266 SER Chi-restraints excluded: chain O residue 326 LYS Chi-restraints excluded: chain O residue 347 ILE Chi-restraints excluded: chain O residue 374 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 811 optimal weight: 30.0000 chunk 553 optimal weight: 1.9990 chunk 14 optimal weight: 0.3980 chunk 725 optimal weight: 4.9990 chunk 402 optimal weight: 2.9990 chunk 831 optimal weight: 5.9990 chunk 673 optimal weight: 10.0000 chunk 1 optimal weight: 0.8980 chunk 497 optimal weight: 0.9980 chunk 874 optimal weight: 3.9990 chunk 245 optimal weight: 6.9990 overall best weight: 1.4584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 171 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 384 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 496 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 532 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 603 GLN ** B 881 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1033 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1056 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 90 HIS ** M 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 822 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 853 HIS N 173 ASN N 389 GLN ** N 427 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 504 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 544 ASN ** N 600 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 612 HIS ** N 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 817 HIS ** N 851 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 856 HIS ** N 863 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 997 GLN N1019 GLN ** J 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 141 GLN ** J 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 600 ASN J 607 GLN ** J 929 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 935 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 947 GLN ** I 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 523 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 529 GLN ** I 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1073 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 258 GLN F 273 ASN ** F 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 384 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 478 ASN F 486 GLN ** F 740 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 809 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 64 ASN ** E 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 579 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 956 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 86 ASN ** P 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6926 moved from start: 0.2774 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.083 83144 Z= 0.359 Angle : 0.770 39.976 112548 Z= 0.372 Chirality : 0.047 0.423 12504 Planarity : 0.005 0.063 14528 Dihedral : 5.971 58.601 11217 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 20.03 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.43 % Favored : 96.55 % Rotamer: Outliers : 6.46 % Allowed : 26.62 % Favored : 66.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.42 (0.08), residues: 10068 helix: 0.06 (0.07), residues: 5132 sheet: -1.04 (0.24), residues: 396 loop : -0.45 (0.09), residues: 4540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.002 TRP J 779 HIS 0.014 0.001 HIS M 822 PHE 0.043 0.002 PHE A 335 TYR 0.025 0.002 TYR B 213 ARG 0.013 0.001 ARG B 274 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2544 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 579 poor density : 1965 time to evaluate : 6.785 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 105 ASP cc_start: 0.6139 (OUTLIER) cc_final: 0.5901 (t0) REVERT: B 108 LYS cc_start: 0.7634 (mttp) cc_final: 0.7208 (mtmm) REVERT: B 138 GLN cc_start: 0.6938 (OUTLIER) cc_final: 0.6700 (pp30) REVERT: B 262 TRP cc_start: 0.8294 (p90) cc_final: 0.7874 (p90) REVERT: B 265 ILE cc_start: 0.8376 (OUTLIER) cc_final: 0.8139 (mt) REVERT: B 286 GLU cc_start: 0.6664 (tm-30) cc_final: 0.6054 (tm-30) REVERT: B 290 HIS cc_start: 0.7674 (m170) cc_final: 0.7414 (m170) REVERT: B 310 GLU cc_start: 0.7471 (tp30) cc_final: 0.7228 (tp30) REVERT: B 354 GLU cc_start: 0.6531 (tt0) cc_final: 0.5513 (tp30) REVERT: B 443 TRP cc_start: 0.7260 (t60) cc_final: 0.6844 (t60) REVERT: B 453 LEU cc_start: 0.8488 (OUTLIER) cc_final: 0.8265 (mt) REVERT: B 456 ASP cc_start: 0.7518 (m-30) cc_final: 0.7104 (t0) REVERT: B 458 LEU cc_start: 0.8577 (OUTLIER) cc_final: 0.8351 (mm) REVERT: B 493 LEU cc_start: 0.7958 (OUTLIER) cc_final: 0.7728 (tp) REVERT: B 505 ARG cc_start: 0.7507 (OUTLIER) cc_final: 0.7299 (ttt90) REVERT: B 585 PHE cc_start: 0.5152 (OUTLIER) cc_final: 0.4921 (t80) REVERT: B 634 ILE cc_start: 0.8396 (OUTLIER) cc_final: 0.8154 (pt) REVERT: B 732 ASN cc_start: 0.6152 (OUTLIER) cc_final: 0.5724 (m110) REVERT: B 748 LEU cc_start: 0.6590 (OUTLIER) cc_final: 0.6075 (mm) REVERT: B 820 GLU cc_start: 0.6761 (mp0) cc_final: 0.6381 (mp0) REVERT: B 838 LYS cc_start: 0.8091 (mptt) cc_final: 0.7770 (mppt) REVERT: B 850 GLN cc_start: 0.8053 (pt0) cc_final: 0.7695 (mp10) REVERT: B 874 ILE cc_start: 0.8591 (mm) cc_final: 0.8054 (pp) REVERT: B 878 TRP cc_start: 0.7393 (m-90) cc_final: 0.7102 (m-90) REVERT: B 880 ILE cc_start: 0.8569 (OUTLIER) cc_final: 0.8292 (mp) REVERT: B 908 LYS cc_start: 0.8591 (tttp) cc_final: 0.8345 (tttm) REVERT: B 910 LEU cc_start: 0.8649 (tp) cc_final: 0.8223 (tp) REVERT: B 950 GLU cc_start: 0.7178 (mm-30) cc_final: 0.6795 (mm-30) REVERT: B 968 THR cc_start: 0.7265 (p) cc_final: 0.6780 (p) REVERT: B 972 MET cc_start: 0.6083 (mpt) cc_final: 0.5730 (mtm) REVERT: B 974 MET cc_start: 0.6567 (ttp) cc_final: 0.6311 (ttp) REVERT: B 975 TYR cc_start: 0.7225 (m-80) cc_final: 0.6624 (m-80) REVERT: B 983 VAL cc_start: 0.9053 (t) cc_final: 0.8844 (p) REVERT: B 984 GLU cc_start: 0.7959 (mm-30) cc_final: 0.7469 (mm-30) REVERT: B 998 ILE cc_start: 0.8200 (tt) cc_final: 0.7946 (tp) REVERT: B 1015 GLU cc_start: 0.7398 (pt0) cc_final: 0.7060 (pt0) REVERT: B 1029 LYS cc_start: 0.8582 (tppt) cc_final: 0.8061 (tppp) REVERT: B 1033 ASN cc_start: 0.7503 (m-40) cc_final: 0.7193 (m-40) REVERT: B 1034 GLU cc_start: 0.7335 (tp30) cc_final: 0.6942 (tp30) REVERT: B 1051 MET cc_start: 0.7125 (mtp) cc_final: 0.6745 (mtp) REVERT: B 1054 PHE cc_start: 0.8257 (t80) cc_final: 0.7842 (t80) REVERT: B 1055 TYR cc_start: 0.7133 (m-80) cc_final: 0.6719 (m-80) REVERT: B 1063 ARG cc_start: 0.7427 (mmt-90) cc_final: 0.6471 (tpp-160) REVERT: M 38 ASP cc_start: 0.7081 (m-30) cc_final: 0.6826 (m-30) REVERT: M 66 ASP cc_start: 0.6893 (p0) cc_final: 0.6553 (p0) REVERT: M 298 ARG cc_start: 0.7637 (mmt90) cc_final: 0.7101 (mtt90) REVERT: M 327 GLU cc_start: 0.6772 (OUTLIER) cc_final: 0.6476 (tt0) REVERT: M 328 TRP cc_start: 0.8401 (m-10) cc_final: 0.7905 (m100) REVERT: M 385 GLN cc_start: 0.7720 (mp10) cc_final: 0.7330 (mm-40) REVERT: M 458 LYS cc_start: 0.8727 (mmmm) cc_final: 0.8439 (mmmm) REVERT: M 505 LEU cc_start: 0.8083 (OUTLIER) cc_final: 0.7840 (mp) REVERT: M 512 ASP cc_start: 0.7745 (t0) cc_final: 0.7369 (t0) REVERT: M 541 GLU cc_start: 0.7636 (tp30) cc_final: 0.7408 (tp30) REVERT: M 588 LYS cc_start: 0.8127 (OUTLIER) cc_final: 0.7715 (tppp) REVERT: M 841 ASP cc_start: 0.6395 (OUTLIER) cc_final: 0.5730 (p0) REVERT: M 842 GLU cc_start: 0.6667 (OUTLIER) cc_final: 0.5880 (pm20) REVERT: M 915 MET cc_start: 0.6405 (mtp) cc_final: 0.6157 (mtp) REVERT: M 1090 PHE cc_start: 0.7221 (m-80) cc_final: 0.6758 (m-80) REVERT: M 1112 GLU cc_start: 0.7556 (OUTLIER) cc_final: 0.7055 (mt-10) REVERT: M 1116 ASN cc_start: 0.7424 (m-40) cc_final: 0.7023 (m110) REVERT: M 1179 ASP cc_start: 0.7719 (t70) cc_final: 0.7484 (t0) REVERT: M 1202 TYR cc_start: 0.6038 (m-80) cc_final: 0.5574 (m-80) REVERT: A 16 ARG cc_start: 0.7286 (mtt180) cc_final: 0.7038 (mtt180) REVERT: A 78 GLU cc_start: 0.7511 (mt-10) cc_final: 0.7229 (mt-10) REVERT: A 115 LYS cc_start: 0.7682 (ptpt) cc_final: 0.7359 (ptpt) REVERT: A 133 LEU cc_start: 0.6210 (tp) cc_final: 0.5712 (tt) REVERT: A 181 PHE cc_start: 0.6938 (m-80) cc_final: 0.6582 (m-80) REVERT: A 198 ASN cc_start: 0.7482 (t0) cc_final: 0.7112 (t0) REVERT: A 209 LEU cc_start: 0.7667 (OUTLIER) cc_final: 0.7430 (mm) REVERT: A 210 GLU cc_start: 0.6816 (tm-30) cc_final: 0.6590 (tm-30) REVERT: A 237 HIS cc_start: 0.7361 (m-70) cc_final: 0.6948 (m-70) REVERT: A 277 GLU cc_start: 0.7601 (tp30) cc_final: 0.7392 (tp30) REVERT: A 284 ILE cc_start: 0.7623 (mm) cc_final: 0.7203 (mm) REVERT: A 288 GLN cc_start: 0.7341 (OUTLIER) cc_final: 0.6812 (pt0) REVERT: A 290 ARG cc_start: 0.5090 (pmt170) cc_final: 0.4491 (pmt170) REVERT: A 336 ILE cc_start: 0.8303 (pp) cc_final: 0.8050 (pp) REVERT: A 368 LEU cc_start: 0.7381 (OUTLIER) cc_final: 0.6893 (pp) REVERT: A 388 HIS cc_start: 0.6907 (m-70) cc_final: 0.6254 (m-70) REVERT: A 401 MET cc_start: 0.5478 (pmm) cc_final: 0.4719 (pmm) REVERT: A 429 ARG cc_start: 0.7647 (ptt-90) cc_final: 0.7390 (ptt-90) REVERT: A 511 TYR cc_start: 0.7422 (m-10) cc_final: 0.7101 (m-10) REVERT: A 551 CYS cc_start: 0.7358 (t) cc_final: 0.6931 (t) REVERT: A 589 MET cc_start: 0.8014 (mtm) cc_final: 0.7484 (mtm) REVERT: A 594 PHE cc_start: 0.6582 (t80) cc_final: 0.6150 (t80) REVERT: A 619 MET cc_start: 0.6843 (mmm) cc_final: 0.6328 (mmm) REVERT: A 665 ASP cc_start: 0.7709 (t70) cc_final: 0.7467 (p0) REVERT: A 822 HIS cc_start: 0.7235 (t-90) cc_final: 0.6843 (t-90) REVERT: A 888 MET cc_start: 0.6512 (OUTLIER) cc_final: 0.6120 (tmm) REVERT: A 1157 ILE cc_start: 0.5506 (tt) cc_final: 0.5071 (mt) REVERT: A 1175 MET cc_start: 0.1350 (pmm) cc_final: 0.1100 (ptt) REVERT: N 313 PHE cc_start: 0.8319 (t80) cc_final: 0.7866 (t80) REVERT: N 358 PHE cc_start: 0.8479 (m-10) cc_final: 0.7970 (m-10) REVERT: N 389 GLN cc_start: 0.8099 (OUTLIER) cc_final: 0.7761 (tp40) REVERT: N 660 ILE cc_start: 0.8391 (OUTLIER) cc_final: 0.8030 (mt) REVERT: N 802 THR cc_start: 0.7982 (m) cc_final: 0.7720 (p) REVERT: N 820 GLU cc_start: 0.7237 (mp0) cc_final: 0.6559 (mp0) REVERT: N 844 GLU cc_start: 0.7442 (mp0) cc_final: 0.6903 (pm20) REVERT: N 848 VAL cc_start: 0.7792 (OUTLIER) cc_final: 0.7472 (m) REVERT: N 852 GLU cc_start: 0.7621 (OUTLIER) cc_final: 0.7345 (tt0) REVERT: N 866 GLU cc_start: 0.7368 (OUTLIER) cc_final: 0.6971 (mp0) REVERT: N 880 ILE cc_start: 0.7693 (pt) cc_final: 0.7365 (mt) REVERT: N 888 GLN cc_start: 0.7681 (mm-40) cc_final: 0.7346 (mm-40) REVERT: N 898 ASP cc_start: 0.7114 (m-30) cc_final: 0.6850 (t70) REVERT: N 947 GLN cc_start: 0.8427 (OUTLIER) cc_final: 0.7821 (mp10) REVERT: N 977 MET cc_start: 0.7215 (OUTLIER) cc_final: 0.7007 (tmm) REVERT: N 1008 ILE cc_start: 0.8546 (mm) cc_final: 0.8276 (mp) REVERT: N 1034 GLU cc_start: 0.7332 (mm-30) cc_final: 0.7076 (mm-30) REVERT: N 1078 LEU cc_start: 0.8275 (OUTLIER) cc_final: 0.8062 (mm) REVERT: J 115 GLU cc_start: 0.7676 (mt-10) cc_final: 0.7350 (mt-10) REVERT: J 148 CYS cc_start: 0.7344 (p) cc_final: 0.6940 (t) REVERT: J 331 LYS cc_start: 0.8146 (OUTLIER) cc_final: 0.7845 (mtpt) REVERT: J 386 GLN cc_start: 0.7878 (tp40) cc_final: 0.7571 (mm-40) REVERT: J 388 TYR cc_start: 0.8412 (m-80) cc_final: 0.6997 (m-80) REVERT: J 456 ASP cc_start: 0.7555 (t0) cc_final: 0.6918 (t0) REVERT: J 491 ASN cc_start: 0.7603 (t0) cc_final: 0.7371 (t160) REVERT: J 533 GLU cc_start: 0.7290 (mm-30) cc_final: 0.7077 (mm-30) REVERT: J 665 VAL cc_start: 0.8085 (OUTLIER) cc_final: 0.7854 (p) REVERT: J 750 ARG cc_start: 0.0049 (OUTLIER) cc_final: -0.0295 (ptm160) REVERT: J 818 GLU cc_start: 0.5018 (OUTLIER) cc_final: 0.4763 (pt0) REVERT: J 849 ILE cc_start: 0.8478 (tp) cc_final: 0.8262 (tp) REVERT: J 851 GLN cc_start: 0.7666 (mm-40) cc_final: 0.7291 (mt0) REVERT: J 878 TRP cc_start: 0.6890 (m-90) cc_final: 0.6451 (m-90) REVERT: J 884 GLU cc_start: 0.7041 (tt0) cc_final: 0.6693 (tt0) REVERT: J 909 GLN cc_start: 0.7923 (mm-40) cc_final: 0.7564 (tp40) REVERT: J 910 LEU cc_start: 0.8493 (tt) cc_final: 0.8240 (tm) REVERT: J 923 CYS cc_start: 0.7941 (t) cc_final: 0.7698 (t) REVERT: J 961 LYS cc_start: 0.8255 (OUTLIER) cc_final: 0.8013 (mtmt) REVERT: J 983 VAL cc_start: 0.7905 (p) cc_final: 0.7605 (m) REVERT: J 998 ILE cc_start: 0.8687 (OUTLIER) cc_final: 0.8336 (tp) REVERT: J 1001 GLU cc_start: 0.7337 (mt-10) cc_final: 0.7065 (pt0) REVERT: J 1026 ARG cc_start: 0.7668 (ttm-80) cc_final: 0.6960 (mtp85) REVERT: J 1027 LEU cc_start: 0.8101 (mt) cc_final: 0.7827 (mt) REVERT: J 1030 GLU cc_start: 0.7215 (OUTLIER) cc_final: 0.6745 (pp20) REVERT: J 1037 LYS cc_start: 0.7570 (ptmm) cc_final: 0.7359 (ptmm) REVERT: I 36 SER cc_start: 0.7166 (m) cc_final: 0.6948 (p) REVERT: I 37 TYR cc_start: 0.6672 (m-80) cc_final: 0.6396 (m-80) REVERT: I 170 PHE cc_start: 0.8364 (m-10) cc_final: 0.8095 (m-80) REVERT: I 177 LYS cc_start: 0.7077 (OUTLIER) cc_final: 0.6854 (mtpt) REVERT: I 226 SER cc_start: 0.8274 (m) cc_final: 0.8072 (t) REVERT: I 283 ILE cc_start: 0.8025 (OUTLIER) cc_final: 0.7794 (mt) REVERT: I 346 GLU cc_start: 0.7366 (pp20) cc_final: 0.7143 (pp20) REVERT: I 536 ASN cc_start: 0.7604 (m-40) cc_final: 0.7254 (m-40) REVERT: I 538 MET cc_start: 0.8051 (mmm) cc_final: 0.7565 (tpt) REVERT: I 543 LEU cc_start: 0.7807 (tp) cc_final: 0.7485 (tp) REVERT: I 546 ASP cc_start: 0.7642 (p0) cc_final: 0.7045 (p0) REVERT: I 586 LEU cc_start: 0.8627 (mm) cc_final: 0.8254 (mt) REVERT: I 789 MET cc_start: 0.6982 (ttt) cc_final: 0.6524 (ttt) REVERT: I 833 LEU cc_start: 0.8254 (mt) cc_final: 0.8037 (mm) REVERT: I 848 LEU cc_start: 0.7756 (mm) cc_final: 0.7498 (mp) REVERT: I 876 LEU cc_start: 0.7962 (tp) cc_final: 0.7741 (tt) REVERT: I 905 MET cc_start: 0.7632 (OUTLIER) cc_final: 0.6996 (ttm) REVERT: I 915 MET cc_start: 0.7043 (OUTLIER) cc_final: 0.6842 (mtm) REVERT: I 1056 ARG cc_start: 0.8285 (ttt90) cc_final: 0.7738 (mpp-170) REVERT: I 1073 GLN cc_start: 0.7762 (mp-120) cc_final: 0.7481 (mp-120) REVERT: I 1088 GLU cc_start: 0.7480 (pp20) cc_final: 0.7125 (pp20) REVERT: F 95 TRP cc_start: 0.7204 (t60) cc_final: 0.6873 (t60) REVERT: F 104 ILE cc_start: 0.8703 (OUTLIER) cc_final: 0.8492 (pt) REVERT: F 130 MET cc_start: 0.6740 (OUTLIER) cc_final: 0.6222 (mpp) REVERT: F 220 VAL cc_start: 0.7189 (OUTLIER) cc_final: 0.6467 (p) REVERT: F 222 GLU cc_start: 0.7028 (pm20) cc_final: 0.6612 (pm20) REVERT: F 309 ASP cc_start: 0.7894 (t0) cc_final: 0.7594 (t0) REVERT: F 311 VAL cc_start: 0.8394 (t) cc_final: 0.7980 (p) REVERT: F 318 ASP cc_start: 0.7076 (OUTLIER) cc_final: 0.6601 (p0) REVERT: F 319 LYS cc_start: 0.7985 (mtpt) cc_final: 0.7438 (mmmm) REVERT: F 375 ASP cc_start: 0.7107 (m-30) cc_final: 0.6842 (OUTLIER) REVERT: F 452 LYS cc_start: 0.7232 (OUTLIER) cc_final: 0.6884 (mmmm) REVERT: F 490 GLU cc_start: 0.7433 (mp0) cc_final: 0.7230 (mm-30) REVERT: F 536 LYS cc_start: 0.8071 (tppt) cc_final: 0.7757 (tppp) REVERT: F 549 LEU cc_start: 0.7116 (mm) cc_final: 0.6860 (mt) REVERT: F 603 GLN cc_start: 0.7619 (mm-40) cc_final: 0.7336 (mm-40) REVERT: F 641 LEU cc_start: 0.8272 (OUTLIER) cc_final: 0.8031 (tt) REVERT: F 643 LYS cc_start: 0.8115 (tmmt) cc_final: 0.7836 (tmmt) REVERT: F 649 VAL cc_start: 0.7918 (m) cc_final: 0.7414 (t) REVERT: F 751 GLU cc_start: 0.8022 (OUTLIER) cc_final: 0.7645 (pm20) REVERT: F 791 LYS cc_start: 0.8212 (ptmt) cc_final: 0.7870 (pttt) REVERT: F 794 SER cc_start: 0.7956 (m) cc_final: 0.7488 (p) REVERT: F 817 HIS cc_start: 0.7566 (m90) cc_final: 0.7362 (m90) REVERT: F 876 ILE cc_start: 0.7720 (pt) cc_final: 0.7508 (mp) REVERT: F 880 ILE cc_start: 0.7178 (OUTLIER) cc_final: 0.6796 (mp) REVERT: F 883 MET cc_start: 0.7466 (tpp) cc_final: 0.6918 (tpp) REVERT: F 884 GLU cc_start: 0.7336 (OUTLIER) cc_final: 0.6706 (pt0) REVERT: F 887 LEU cc_start: 0.8188 (OUTLIER) cc_final: 0.7470 (tt) REVERT: F 906 GLU cc_start: 0.7618 (mm-30) cc_final: 0.7113 (mm-30) REVERT: F 908 LYS cc_start: 0.8466 (tppt) cc_final: 0.8213 (tttt) REVERT: F 910 LEU cc_start: 0.8243 (tp) cc_final: 0.7786 (tp) REVERT: F 931 ASP cc_start: 0.6997 (m-30) cc_final: 0.6606 (m-30) REVERT: F 951 ARG cc_start: 0.7559 (OUTLIER) cc_final: 0.7073 (mtm110) REVERT: F 961 LYS cc_start: 0.7561 (mttt) cc_final: 0.6866 (mttt) REVERT: F 997 GLN cc_start: 0.7990 (tp40) cc_final: 0.7018 (mm110) REVERT: F 1032 PHE cc_start: 0.8241 (t80) cc_final: 0.7913 (t80) REVERT: F 1035 PHE cc_start: 0.8388 (t80) cc_final: 0.7860 (t80) REVERT: F 1036 GLN cc_start: 0.8430 (tt0) cc_final: 0.8203 (tt0) REVERT: F 1038 ASP cc_start: 0.7571 (m-30) cc_final: 0.7311 (p0) REVERT: F 1070 THR cc_start: 0.8163 (t) cc_final: 0.7869 (p) REVERT: F 1074 MET cc_start: 0.7549 (tpp) cc_final: 0.7294 (tpp) REVERT: F 1082 VAL cc_start: 0.8360 (t) cc_final: 0.8133 (m) REVERT: E 10 ARG cc_start: 0.7411 (mmm160) cc_final: 0.7140 (tpm-80) REVERT: E 20 GLN cc_start: 0.7762 (mt0) cc_final: 0.7417 (tt0) REVERT: E 39 GLN cc_start: 0.6553 (tm-30) cc_final: 0.6186 (tm-30) REVERT: E 90 HIS cc_start: 0.6293 (m90) cc_final: 0.6068 (m90) REVERT: E 136 ASP cc_start: 0.6717 (p0) cc_final: 0.6068 (p0) REVERT: E 149 THR cc_start: 0.7644 (p) cc_final: 0.7355 (t) REVERT: E 210 GLU cc_start: 0.6189 (OUTLIER) cc_final: 0.5756 (tp30) REVERT: E 212 LEU cc_start: 0.8377 (mt) cc_final: 0.8086 (mp) REVERT: E 228 ILE cc_start: 0.6710 (mm) cc_final: 0.6192 (tt) REVERT: E 310 ARG cc_start: 0.7148 (mtt180) cc_final: 0.6895 (tpm170) REVERT: E 382 GLU cc_start: 0.8297 (tp30) cc_final: 0.7984 (tm-30) REVERT: E 395 MET cc_start: 0.6868 (ttm) cc_final: 0.6517 (ttm) REVERT: E 483 TYR cc_start: 0.6219 (OUTLIER) cc_final: 0.5978 (t80) REVERT: E 514 ARG cc_start: 0.8074 (mmm160) cc_final: 0.7541 (mmm-85) REVERT: E 590 GLN cc_start: 0.7137 (OUTLIER) cc_final: 0.6638 (pp30) REVERT: E 594 PHE cc_start: 0.6204 (t80) cc_final: 0.5981 (t80) REVERT: E 903 MET cc_start: 0.7023 (OUTLIER) cc_final: 0.6729 (pmm) REVERT: E 947 MET cc_start: 0.8138 (tmm) cc_final: 0.7823 (ppp) REVERT: E 954 MET cc_start: 0.6341 (mmt) cc_final: 0.5838 (mpt) REVERT: D 28 ILE cc_start: 0.3176 (OUTLIER) cc_final: 0.2925 (mm) REVERT: D 52 MET cc_start: 0.6282 (OUTLIER) cc_final: 0.6018 (ttp) REVERT: D 77 MET cc_start: -0.1330 (mmt) cc_final: -0.2144 (mmt) REVERT: C 19 ASN cc_start: 0.6968 (t0) cc_final: 0.6487 (t0) REVERT: C 213 MET cc_start: 0.2917 (mpp) cc_final: 0.2699 (mpp) REVERT: H 37 MET cc_start: -0.0150 (OUTLIER) cc_final: -0.0546 (tmt) REVERT: H 145 MET cc_start: -0.2863 (ttm) cc_final: -0.3264 (ttm) REVERT: G 131 MET cc_start: 0.6059 (mtp) cc_final: 0.5762 (mtp) REVERT: G 220 MET cc_start: 0.5119 (mtt) cc_final: 0.4573 (mtt) REVERT: G 238 MET cc_start: -0.0260 (OUTLIER) cc_final: -0.2527 (mpp) REVERT: L 8 GLU cc_start: 0.7638 (OUTLIER) cc_final: 0.7320 (tm-30) REVERT: L 9 GLN cc_start: 0.8389 (tp-100) cc_final: 0.8150 (tm130) REVERT: L 37 MET cc_start: 0.3613 (pp-130) cc_final: 0.2865 (mmt) REVERT: L 69 PHE cc_start: 0.7828 (t80) cc_final: 0.6893 (t80) REVERT: L 70 LEU cc_start: 0.8312 (OUTLIER) cc_final: 0.8065 (pp) REVERT: L 88 GLU cc_start: 0.7679 (tp30) cc_final: 0.7270 (tp30) REVERT: L 110 MET cc_start: 0.6739 (tmm) cc_final: 0.6524 (tmm) REVERT: L 124 GLU cc_start: 0.7711 (tm-30) cc_final: 0.7499 (tp30) REVERT: L 125 MET cc_start: 0.7433 (mtt) cc_final: 0.7064 (mtt) REVERT: K 49 LYS cc_start: 0.7722 (ttpp) cc_final: 0.7296 (ttmm) REVERT: K 63 GLU cc_start: 0.7942 (mt-10) cc_final: 0.7634 (mt-10) REVERT: K 67 LEU cc_start: 0.8608 (tp) cc_final: 0.8270 (mp) REVERT: K 69 GLU cc_start: 0.7541 (mm-30) cc_final: 0.7188 (mm-30) REVERT: K 77 ILE cc_start: 0.8764 (mp) cc_final: 0.8458 (pp) REVERT: K 78 LEU cc_start: 0.8310 (mt) cc_final: 0.7758 (mp) REVERT: K 100 PHE cc_start: 0.6615 (t80) cc_final: 0.6231 (t80) REVERT: K 107 MET cc_start: 0.6130 (mmm) cc_final: 0.5334 (mmm) REVERT: K 109 ARG cc_start: 0.6831 (mtp85) cc_final: 0.6014 (mtp85) REVERT: K 111 GLU cc_start: 0.7273 (mt-10) cc_final: 0.6754 (mt-10) REVERT: K 115 TYR cc_start: 0.8639 (t80) cc_final: 0.7944 (t80) REVERT: K 136 GLU cc_start: 0.7822 (tm-30) cc_final: 0.7349 (tm-30) REVERT: K 141 LEU cc_start: 0.8522 (OUTLIER) cc_final: 0.8275 (mp) REVERT: K 171 PHE cc_start: 0.7086 (m-10) cc_final: 0.6744 (m-10) REVERT: K 200 MET cc_start: 0.7969 (mtt) cc_final: 0.7725 (mtt) REVERT: K 213 MET cc_start: 0.7326 (mmm) cc_final: 0.6835 (mmm) REVERT: K 232 HIS cc_start: 0.6907 (t-90) cc_final: 0.6340 (t-90) REVERT: K 240 ARG cc_start: 0.7381 (mmp80) cc_final: 0.7049 (mmp80) REVERT: K 253 GLU cc_start: 0.8728 (pt0) cc_final: 0.8470 (pm20) REVERT: K 269 LEU cc_start: 0.8108 (OUTLIER) cc_final: 0.7629 (tm) REVERT: K 277 TYR cc_start: 0.6900 (t80) cc_final: 0.6000 (t80) REVERT: K 335 ARG cc_start: 0.8202 (OUTLIER) cc_final: 0.7769 (mmp-170) REVERT: K 341 ARG cc_start: 0.7324 (tmm-80) cc_final: 0.7097 (ttp80) REVERT: K 361 LYS cc_start: 0.7577 (OUTLIER) cc_final: 0.7310 (mmtp) REVERT: P 52 MET cc_start: 0.8107 (mmt) cc_final: 0.7629 (mmm) REVERT: P 68 GLU cc_start: 0.7185 (mm-30) cc_final: 0.6676 (mm-30) REVERT: P 69 PHE cc_start: 0.7796 (t80) cc_final: 0.7242 (t80) REVERT: P 84 GLU cc_start: 0.8710 (mt-10) cc_final: 0.8179 (mt-10) REVERT: P 88 GLU cc_start: 0.8192 (mm-30) cc_final: 0.7394 (tp30) REVERT: P 106 LEU cc_start: 0.5853 (OUTLIER) cc_final: 0.5334 (tp) REVERT: O 33 VAL cc_start: 0.7709 (OUTLIER) cc_final: 0.7006 (p) REVERT: O 50 VAL cc_start: 0.7324 (t) cc_final: 0.6873 (m) REVERT: O 67 LEU cc_start: 0.8277 (OUTLIER) cc_final: 0.7976 (mm) REVERT: O 92 ASP cc_start: 0.6491 (t0) cc_final: 0.6261 (t0) REVERT: O 94 TYR cc_start: 0.6870 (m-80) cc_final: 0.6432 (m-10) REVERT: O 109 ARG cc_start: 0.7641 (mtp85) cc_final: 0.7338 (mtp85) REVERT: O 152 LYS cc_start: 0.4866 (OUTLIER) cc_final: 0.4510 (mmtp) REVERT: O 165 LYS cc_start: 0.7153 (mmtp) cc_final: 0.6403 (mmmm) REVERT: O 207 TYR cc_start: 0.6856 (p90) cc_final: 0.6231 (p90) REVERT: O 212 ASP cc_start: 0.8059 (m-30) cc_final: 0.7740 (m-30) REVERT: O 220 MET cc_start: 0.7815 (mtt) cc_final: 0.7102 (mtt) REVERT: O 232 HIS cc_start: 0.7399 (t-90) cc_final: 0.6990 (t-90) REVERT: O 237 LEU cc_start: 0.8258 (OUTLIER) cc_final: 0.6938 (mp) REVERT: O 240 ARG cc_start: 0.7661 (mpp80) cc_final: 0.7041 (mpp80) REVERT: O 249 PHE cc_start: 0.5880 (m-80) cc_final: 0.5197 (m-10) REVERT: O 253 GLU cc_start: 0.8234 (pt0) cc_final: 0.7718 (pm20) REVERT: O 257 TYR cc_start: 0.6318 (m-80) cc_final: 0.5994 (m-80) REVERT: O 289 GLN cc_start: 0.8230 (OUTLIER) cc_final: 0.8021 (mp10) REVERT: O 323 ARG cc_start: 0.8641 (tpm170) cc_final: 0.8047 (tpm170) REVERT: O 350 TYR cc_start: 0.6624 (m-80) cc_final: 0.6091 (m-80) outliers start: 579 outliers final: 326 residues processed: 2285 average time/residue: 1.4641 time to fit residues: 4596.4103 Evaluate side-chains 2294 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 397 poor density : 1897 time to evaluate : 6.710 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 105 ASP Chi-restraints excluded: chain B residue 138 GLN Chi-restraints excluded: chain B residue 152 VAL Chi-restraints excluded: chain B residue 173 ASN Chi-restraints excluded: chain B residue 234 LEU Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 249 ILE Chi-restraints excluded: chain B residue 265 ILE Chi-restraints excluded: chain B residue 273 ASN Chi-restraints excluded: chain B residue 282 LEU Chi-restraints excluded: chain B residue 291 ASN Chi-restraints excluded: chain B residue 292 THR Chi-restraints excluded: chain B residue 307 LEU Chi-restraints excluded: chain B residue 377 VAL Chi-restraints excluded: chain B residue 449 ILE Chi-restraints excluded: chain B residue 453 LEU Chi-restraints excluded: chain B residue 458 LEU Chi-restraints excluded: chain B residue 460 SER Chi-restraints excluded: chain B residue 493 LEU Chi-restraints excluded: chain B residue 505 ARG Chi-restraints excluded: chain B residue 535 VAL Chi-restraints excluded: chain B residue 565 ILE Chi-restraints excluded: chain B residue 585 PHE Chi-restraints excluded: chain B residue 598 ILE Chi-restraints excluded: chain B residue 632 ASN Chi-restraints excluded: chain B residue 634 ILE Chi-restraints excluded: chain B residue 638 LEU Chi-restraints excluded: chain B residue 641 LEU Chi-restraints excluded: chain B residue 646 ILE Chi-restraints excluded: chain B residue 664 VAL Chi-restraints excluded: chain B residue 669 ASP Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 757 THR Chi-restraints excluded: chain B residue 811 THR Chi-restraints excluded: chain B residue 872 LEU Chi-restraints excluded: chain B residue 880 ILE Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 954 ASN Chi-restraints excluded: chain B residue 963 LEU Chi-restraints excluded: chain B residue 977 MET Chi-restraints excluded: chain B residue 999 VAL Chi-restraints excluded: chain B residue 1016 LEU Chi-restraints excluded: chain B residue 1057 THR Chi-restraints excluded: chain B residue 1082 VAL Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 57 LEU Chi-restraints excluded: chain M residue 69 GLU Chi-restraints excluded: chain M residue 98 LYS Chi-restraints excluded: chain M residue 105 SER Chi-restraints excluded: chain M residue 140 VAL Chi-restraints excluded: chain M residue 278 LEU Chi-restraints excluded: chain M residue 327 GLU Chi-restraints excluded: chain M residue 347 GLN Chi-restraints excluded: chain M residue 375 VAL Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 488 CYS Chi-restraints excluded: chain M residue 501 HIS Chi-restraints excluded: chain M residue 505 LEU Chi-restraints excluded: chain M residue 534 LEU Chi-restraints excluded: chain M residue 537 LYS Chi-restraints excluded: chain M residue 557 THR Chi-restraints excluded: chain M residue 563 THR Chi-restraints excluded: chain M residue 583 LEU Chi-restraints excluded: chain M residue 588 LYS Chi-restraints excluded: chain M residue 841 ASP Chi-restraints excluded: chain M residue 842 GLU Chi-restraints excluded: chain M residue 855 THR Chi-restraints excluded: chain M residue 866 THR Chi-restraints excluded: chain M residue 892 ILE Chi-restraints excluded: chain M residue 916 PHE Chi-restraints excluded: chain M residue 925 GLN Chi-restraints excluded: chain M residue 947 MET Chi-restraints excluded: chain M residue 1112 GLU Chi-restraints excluded: chain M residue 1115 LEU Chi-restraints excluded: chain M residue 1118 VAL Chi-restraints excluded: chain M residue 1141 GLU Chi-restraints excluded: chain M residue 1211 VAL Chi-restraints excluded: chain A residue 6 ASN Chi-restraints excluded: chain A residue 20 GLN Chi-restraints excluded: chain A residue 69 GLU Chi-restraints excluded: chain A residue 71 LYS Chi-restraints excluded: chain A residue 94 ARG Chi-restraints excluded: chain A residue 105 SER Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 151 SER Chi-restraints excluded: chain A residue 156 ILE Chi-restraints excluded: chain A residue 162 VAL Chi-restraints excluded: chain A residue 172 ILE Chi-restraints excluded: chain A residue 178 THR Chi-restraints excluded: chain A residue 209 LEU Chi-restraints excluded: chain A residue 214 GLU Chi-restraints excluded: chain A residue 220 VAL Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 263 VAL Chi-restraints excluded: chain A residue 283 ILE Chi-restraints excluded: chain A residue 288 GLN Chi-restraints excluded: chain A residue 330 LEU Chi-restraints excluded: chain A residue 335 PHE Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 418 LEU Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 439 VAL Chi-restraints excluded: chain A residue 493 LYS Chi-restraints excluded: chain A residue 556 MET Chi-restraints excluded: chain A residue 666 HIS Chi-restraints excluded: chain A residue 849 SER Chi-restraints excluded: chain A residue 888 MET Chi-restraints excluded: chain A residue 903 MET Chi-restraints excluded: chain A residue 915 MET Chi-restraints excluded: chain A residue 1080 GLN Chi-restraints excluded: chain A residue 1091 VAL Chi-restraints excluded: chain A residue 1187 LEU Chi-restraints excluded: chain N residue 61 LEU Chi-restraints excluded: chain N residue 146 THR Chi-restraints excluded: chain N residue 151 SER Chi-restraints excluded: chain N residue 210 GLU Chi-restraints excluded: chain N residue 220 VAL Chi-restraints excluded: chain N residue 312 LEU Chi-restraints excluded: chain N residue 331 LYS Chi-restraints excluded: chain N residue 361 ILE Chi-restraints excluded: chain N residue 367 ILE Chi-restraints excluded: chain N residue 379 ARG Chi-restraints excluded: chain N residue 389 GLN Chi-restraints excluded: chain N residue 392 LEU Chi-restraints excluded: chain N residue 462 LYS Chi-restraints excluded: chain N residue 464 ILE Chi-restraints excluded: chain N residue 467 VAL Chi-restraints excluded: chain N residue 489 LEU Chi-restraints excluded: chain N residue 499 LEU Chi-restraints excluded: chain N residue 519 THR Chi-restraints excluded: chain N residue 559 CYS Chi-restraints excluded: chain N residue 572 THR Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 660 ILE Chi-restraints excluded: chain N residue 665 VAL Chi-restraints excluded: chain N residue 740 GLN Chi-restraints excluded: chain N residue 748 LEU Chi-restraints excluded: chain N residue 757 THR Chi-restraints excluded: chain N residue 775 SER Chi-restraints excluded: chain N residue 793 SER Chi-restraints excluded: chain N residue 848 VAL Chi-restraints excluded: chain N residue 849 ILE Chi-restraints excluded: chain N residue 852 GLU Chi-restraints excluded: chain N residue 866 GLU Chi-restraints excluded: chain N residue 873 LYS Chi-restraints excluded: chain N residue 875 ARG Chi-restraints excluded: chain N residue 919 GLN Chi-restraints excluded: chain N residue 933 SER Chi-restraints excluded: chain N residue 943 ASP Chi-restraints excluded: chain N residue 947 GLN Chi-restraints excluded: chain N residue 958 VAL Chi-restraints excluded: chain N residue 973 THR Chi-restraints excluded: chain N residue 977 MET Chi-restraints excluded: chain N residue 986 THR Chi-restraints excluded: chain N residue 1012 ARG Chi-restraints excluded: chain N residue 1029 LYS Chi-restraints excluded: chain N residue 1057 THR Chi-restraints excluded: chain N residue 1071 LYS Chi-restraints excluded: chain N residue 1078 LEU Chi-restraints excluded: chain N residue 1092 ILE Chi-restraints excluded: chain J residue 56 VAL Chi-restraints excluded: chain J residue 175 VAL Chi-restraints excluded: chain J residue 196 THR Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 229 ASN Chi-restraints excluded: chain J residue 232 THR Chi-restraints excluded: chain J residue 282 LEU Chi-restraints excluded: chain J residue 310 GLU Chi-restraints excluded: chain J residue 327 LYS Chi-restraints excluded: chain J residue 331 LYS Chi-restraints excluded: chain J residue 334 LEU Chi-restraints excluded: chain J residue 344 ASP Chi-restraints excluded: chain J residue 357 LEU Chi-restraints excluded: chain J residue 399 THR Chi-restraints excluded: chain J residue 440 LEU Chi-restraints excluded: chain J residue 477 ARG Chi-restraints excluded: chain J residue 492 ASP Chi-restraints excluded: chain J residue 512 THR Chi-restraints excluded: chain J residue 531 GLN Chi-restraints excluded: chain J residue 536 LYS Chi-restraints excluded: chain J residue 543 ILE Chi-restraints excluded: chain J residue 557 ILE Chi-restraints excluded: chain J residue 573 VAL Chi-restraints excluded: chain J residue 599 LYS Chi-restraints excluded: chain J residue 665 VAL Chi-restraints excluded: chain J residue 747 LEU Chi-restraints excluded: chain J residue 748 LEU Chi-restraints excluded: chain J residue 750 ARG Chi-restraints excluded: chain J residue 757 THR Chi-restraints excluded: chain J residue 776 GLN Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 804 LEU Chi-restraints excluded: chain J residue 818 GLU Chi-restraints excluded: chain J residue 848 VAL Chi-restraints excluded: chain J residue 855 ILE Chi-restraints excluded: chain J residue 872 LEU Chi-restraints excluded: chain J residue 880 ILE Chi-restraints excluded: chain J residue 898 ASP Chi-restraints excluded: chain J residue 929 GLN Chi-restraints excluded: chain J residue 931 ASP Chi-restraints excluded: chain J residue 939 THR Chi-restraints excluded: chain J residue 961 LYS Chi-restraints excluded: chain J residue 972 MET Chi-restraints excluded: chain J residue 994 GLN Chi-restraints excluded: chain J residue 998 ILE Chi-restraints excluded: chain J residue 1003 LEU Chi-restraints excluded: chain J residue 1030 GLU Chi-restraints excluded: chain J residue 1066 CYS Chi-restraints excluded: chain J residue 1067 SER Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain I residue 92 MET Chi-restraints excluded: chain I residue 97 ASP Chi-restraints excluded: chain I residue 125 VAL Chi-restraints excluded: chain I residue 135 LEU Chi-restraints excluded: chain I residue 177 LYS Chi-restraints excluded: chain I residue 230 VAL Chi-restraints excluded: chain I residue 270 VAL Chi-restraints excluded: chain I residue 282 GLU Chi-restraints excluded: chain I residue 283 ILE Chi-restraints excluded: chain I residue 294 CYS Chi-restraints excluded: chain I residue 303 THR Chi-restraints excluded: chain I residue 330 LEU Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 363 LYS Chi-restraints excluded: chain I residue 375 VAL Chi-restraints excluded: chain I residue 386 ASN Chi-restraints excluded: chain I residue 390 VAL Chi-restraints excluded: chain I residue 405 SER Chi-restraints excluded: chain I residue 445 LEU Chi-restraints excluded: chain I residue 468 VAL Chi-restraints excluded: chain I residue 501 HIS Chi-restraints excluded: chain I residue 502 MET Chi-restraints excluded: chain I residue 562 ILE Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 788 THR Chi-restraints excluded: chain I residue 809 LEU Chi-restraints excluded: chain I residue 842 GLU Chi-restraints excluded: chain I residue 858 LEU Chi-restraints excluded: chain I residue 905 MET Chi-restraints excluded: chain I residue 915 MET Chi-restraints excluded: chain I residue 916 PHE Chi-restraints excluded: chain I residue 958 LEU Chi-restraints excluded: chain I residue 1160 ASP Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 104 ILE Chi-restraints excluded: chain F residue 130 MET Chi-restraints excluded: chain F residue 170 LEU Chi-restraints excluded: chain F residue 172 ILE Chi-restraints excluded: chain F residue 220 VAL Chi-restraints excluded: chain F residue 264 VAL Chi-restraints excluded: chain F residue 265 ILE Chi-restraints excluded: chain F residue 297 LEU Chi-restraints excluded: chain F residue 318 ASP Chi-restraints excluded: chain F residue 367 ILE Chi-restraints excluded: chain F residue 391 LEU Chi-restraints excluded: chain F residue 452 LYS Chi-restraints excluded: chain F residue 471 VAL Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain F residue 474 LYS Chi-restraints excluded: chain F residue 479 VAL Chi-restraints excluded: chain F residue 493 LEU Chi-restraints excluded: chain F residue 495 VAL Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 517 THR Chi-restraints excluded: chain F residue 526 ILE Chi-restraints excluded: chain F residue 539 LEU Chi-restraints excluded: chain F residue 591 VAL Chi-restraints excluded: chain F residue 593 LEU Chi-restraints excluded: chain F residue 594 LEU Chi-restraints excluded: chain F residue 641 LEU Chi-restraints excluded: chain F residue 681 GLU Chi-restraints excluded: chain F residue 721 ASP Chi-restraints excluded: chain F residue 748 LEU Chi-restraints excluded: chain F residue 751 GLU Chi-restraints excluded: chain F residue 842 HIS Chi-restraints excluded: chain F residue 846 GLU Chi-restraints excluded: chain F residue 880 ILE Chi-restraints excluded: chain F residue 884 GLU Chi-restraints excluded: chain F residue 887 LEU Chi-restraints excluded: chain F residue 903 SER Chi-restraints excluded: chain F residue 914 ILE Chi-restraints excluded: chain F residue 923 CYS Chi-restraints excluded: chain F residue 925 LEU Chi-restraints excluded: chain F residue 951 ARG Chi-restraints excluded: chain F residue 973 THR Chi-restraints excluded: chain F residue 974 MET Chi-restraints excluded: chain F residue 982 LEU Chi-restraints excluded: chain F residue 989 ASN Chi-restraints excluded: chain F residue 990 ILE Chi-restraints excluded: chain F residue 999 VAL Chi-restraints excluded: chain F residue 1017 GLU Chi-restraints excluded: chain F residue 1026 ARG Chi-restraints excluded: chain F residue 1054 PHE Chi-restraints excluded: chain F residue 1057 THR Chi-restraints excluded: chain F residue 1067 SER Chi-restraints excluded: chain F residue 1078 LEU Chi-restraints excluded: chain F residue 1091 LEU Chi-restraints excluded: chain F residue 1092 ILE Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 29 VAL Chi-restraints excluded: chain E residue 71 LYS Chi-restraints excluded: chain E residue 151 SER Chi-restraints excluded: chain E residue 156 ILE Chi-restraints excluded: chain E residue 210 GLU Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain E residue 260 LEU Chi-restraints excluded: chain E residue 280 LYS Chi-restraints excluded: chain E residue 334 TYR Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 390 VAL Chi-restraints excluded: chain E residue 400 HIS Chi-restraints excluded: chain E residue 411 SER Chi-restraints excluded: chain E residue 448 THR Chi-restraints excluded: chain E residue 460 ILE Chi-restraints excluded: chain E residue 483 TYR Chi-restraints excluded: chain E residue 590 GLN Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 610 THR Chi-restraints excluded: chain E residue 614 THR Chi-restraints excluded: chain E residue 903 MET Chi-restraints excluded: chain E residue 915 MET Chi-restraints excluded: chain E residue 933 HIS Chi-restraints excluded: chain E residue 1105 ILE Chi-restraints excluded: chain E residue 1118 VAL Chi-restraints excluded: chain E residue 1200 MET Chi-restraints excluded: chain E residue 1201 THR Chi-restraints excluded: chain D residue 19 LEU Chi-restraints excluded: chain D residue 28 ILE Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 52 MET Chi-restraints excluded: chain D residue 72 MET Chi-restraints excluded: chain D residue 145 MET Chi-restraints excluded: chain C residue 33 VAL Chi-restraints excluded: chain C residue 74 GLU Chi-restraints excluded: chain C residue 77 ILE Chi-restraints excluded: chain C residue 141 LEU Chi-restraints excluded: chain C residue 196 ILE Chi-restraints excluded: chain C residue 238 MET Chi-restraints excluded: chain C residue 260 THR Chi-restraints excluded: chain C residue 277 TYR Chi-restraints excluded: chain C residue 278 THR Chi-restraints excluded: chain H residue 37 MET Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 38 ILE Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 99 PHE Chi-restraints excluded: chain G residue 105 ASP Chi-restraints excluded: chain G residue 107 MET Chi-restraints excluded: chain G residue 141 LEU Chi-restraints excluded: chain G residue 162 MET Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 238 MET Chi-restraints excluded: chain L residue 8 GLU Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 70 LEU Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 73 MET Chi-restraints excluded: chain L residue 85 GLU Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain K residue 75 VAL Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain K residue 116 LEU Chi-restraints excluded: chain K residue 123 SER Chi-restraints excluded: chain K residue 127 THR Chi-restraints excluded: chain K residue 129 LYS Chi-restraints excluded: chain K residue 141 LEU Chi-restraints excluded: chain K residue 152 LYS Chi-restraints excluded: chain K residue 167 THR Chi-restraints excluded: chain K residue 220 MET Chi-restraints excluded: chain K residue 227 SER Chi-restraints excluded: chain K residue 260 THR Chi-restraints excluded: chain K residue 264 LEU Chi-restraints excluded: chain K residue 269 LEU Chi-restraints excluded: chain K residue 278 THR Chi-restraints excluded: chain K residue 317 ARG Chi-restraints excluded: chain K residue 335 ARG Chi-restraints excluded: chain K residue 347 ILE Chi-restraints excluded: chain K residue 361 LYS Chi-restraints excluded: chain P residue 106 LEU Chi-restraints excluded: chain O residue 33 VAL Chi-restraints excluded: chain O residue 67 LEU Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 152 LYS Chi-restraints excluded: chain O residue 181 LEU Chi-restraints excluded: chain O residue 223 LEU Chi-restraints excluded: chain O residue 237 LEU Chi-restraints excluded: chain O residue 238 MET Chi-restraints excluded: chain O residue 260 THR Chi-restraints excluded: chain O residue 264 LEU Chi-restraints excluded: chain O residue 289 GLN Chi-restraints excluded: chain O residue 326 LYS Chi-restraints excluded: chain O residue 346 LEU Chi-restraints excluded: chain O residue 347 ILE Chi-restraints excluded: chain O residue 374 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 327 optimal weight: 0.0070 chunk 877 optimal weight: 8.9990 chunk 192 optimal weight: 0.9990 chunk 572 optimal weight: 0.8980 chunk 240 optimal weight: 7.9990 chunk 975 optimal weight: 10.0000 chunk 809 optimal weight: 0.1980 chunk 451 optimal weight: 0.6980 chunk 81 optimal weight: 2.9990 chunk 322 optimal weight: 0.8980 chunk 512 optimal weight: 0.5980 overall best weight: 0.4798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 51 HIS ** B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 496 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 532 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 832 GLN ** B 916 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 947 GLN B1033 ASN ** B1056 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 90 HIS M 239 GLN M 386 ASN ** M 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 163 ASN ** A 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 853 HIS ** A 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 389 GLN N 544 ASN ** N 600 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 612 HIS ** N 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 817 HIS N 851 GLN N 856 HIS ** N 863 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 919 GLN N 997 GLN N1019 GLN ** J 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 856 HIS ** J 929 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 935 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 947 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 523 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 529 GLN ** I 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1073 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 273 ASN ** F 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 384 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 478 ASN ** F 740 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 579 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 956 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6871 moved from start: 0.2888 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.080 83144 Z= 0.210 Angle : 0.739 39.834 112548 Z= 0.346 Chirality : 0.043 0.320 12504 Planarity : 0.005 0.069 14528 Dihedral : 5.692 58.444 11211 Min Nonbonded Distance : 2.089 Molprobity Statistics. All-atom Clashscore : 18.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 5.58 % Allowed : 28.55 % Favored : 65.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.22 (0.08), residues: 10068 helix: 0.20 (0.07), residues: 5152 sheet: -0.82 (0.26), residues: 356 loop : -0.34 (0.09), residues: 4560 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.049 0.002 TRP J 779 HIS 0.009 0.001 HIS B 765 PHE 0.034 0.002 PHE B 792 TYR 0.026 0.001 TYR A 171 ARG 0.016 0.001 ARG B 274 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2460 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 500 poor density : 1960 time to evaluate : 6.893 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 105 ASP cc_start: 0.6069 (OUTLIER) cc_final: 0.5845 (t0) REVERT: B 108 LYS cc_start: 0.7596 (mttp) cc_final: 0.7177 (mtmm) REVERT: B 262 TRP cc_start: 0.8184 (p90) cc_final: 0.7745 (p90) REVERT: B 286 GLU cc_start: 0.6699 (tm-30) cc_final: 0.6111 (tm-30) REVERT: B 290 HIS cc_start: 0.7567 (m170) cc_final: 0.7357 (m170) REVERT: B 310 GLU cc_start: 0.7485 (tp30) cc_final: 0.7238 (tp30) REVERT: B 354 GLU cc_start: 0.6339 (tt0) cc_final: 0.5349 (tp30) REVERT: B 372 MET cc_start: 0.7986 (tpp) cc_final: 0.7772 (tpp) REVERT: B 443 TRP cc_start: 0.7181 (t60) cc_final: 0.6666 (t60) REVERT: B 458 LEU cc_start: 0.8548 (OUTLIER) cc_final: 0.8323 (mm) REVERT: B 493 LEU cc_start: 0.7896 (OUTLIER) cc_final: 0.7662 (tp) REVERT: B 505 ARG cc_start: 0.7496 (OUTLIER) cc_final: 0.7088 (ttt90) REVERT: B 600 ASN cc_start: 0.7079 (p0) cc_final: 0.6824 (p0) REVERT: B 634 ILE cc_start: 0.8340 (OUTLIER) cc_final: 0.8108 (pt) REVERT: B 732 ASN cc_start: 0.5941 (OUTLIER) cc_final: 0.5474 (m110) REVERT: B 748 LEU cc_start: 0.6535 (OUTLIER) cc_final: 0.6039 (mm) REVERT: B 777 LYS cc_start: 0.7526 (OUTLIER) cc_final: 0.7303 (mtpp) REVERT: B 792 PHE cc_start: 0.7124 (t80) cc_final: 0.6355 (t80) REVERT: B 796 ILE cc_start: 0.7664 (OUTLIER) cc_final: 0.6979 (pt) REVERT: B 820 GLU cc_start: 0.6731 (mp0) cc_final: 0.6321 (mp0) REVERT: B 838 LYS cc_start: 0.7976 (mptt) cc_final: 0.7607 (mppt) REVERT: B 839 CYS cc_start: 0.7120 (p) cc_final: 0.6279 (p) REVERT: B 850 GLN cc_start: 0.8036 (pt0) cc_final: 0.7662 (mp10) REVERT: B 873 LYS cc_start: 0.7955 (OUTLIER) cc_final: 0.7714 (ttmt) REVERT: B 878 TRP cc_start: 0.7105 (m-90) cc_final: 0.6808 (m-90) REVERT: B 880 ILE cc_start: 0.8491 (OUTLIER) cc_final: 0.8267 (tp) REVERT: B 902 LEU cc_start: 0.8045 (tp) cc_final: 0.7771 (tp) REVERT: B 903 SER cc_start: 0.7599 (OUTLIER) cc_final: 0.6706 (m) REVERT: B 906 GLU cc_start: 0.7033 (mt-10) cc_final: 0.6377 (mt-10) REVERT: B 908 LYS cc_start: 0.8558 (tttp) cc_final: 0.8165 (mtpt) REVERT: B 910 LEU cc_start: 0.8672 (tp) cc_final: 0.8209 (tp) REVERT: B 950 GLU cc_start: 0.7150 (mm-30) cc_final: 0.6718 (mm-30) REVERT: B 968 THR cc_start: 0.7116 (p) cc_final: 0.6572 (p) REVERT: B 972 MET cc_start: 0.6045 (mpt) cc_final: 0.5691 (mtm) REVERT: B 975 TYR cc_start: 0.7231 (m-80) cc_final: 0.6705 (m-80) REVERT: B 983 VAL cc_start: 0.9019 (t) cc_final: 0.8700 (p) REVERT: B 984 GLU cc_start: 0.7852 (mm-30) cc_final: 0.7323 (mm-30) REVERT: B 985 ASP cc_start: 0.6852 (m-30) cc_final: 0.6634 (m-30) REVERT: B 998 ILE cc_start: 0.8057 (tt) cc_final: 0.7803 (tp) REVERT: B 1029 LYS cc_start: 0.8556 (tppt) cc_final: 0.7815 (tppt) REVERT: B 1033 ASN cc_start: 0.7383 (m110) cc_final: 0.6902 (m-40) REVERT: B 1034 GLU cc_start: 0.7233 (tp30) cc_final: 0.6856 (tp30) REVERT: B 1036 GLN cc_start: 0.7546 (OUTLIER) cc_final: 0.7302 (mp10) REVERT: B 1051 MET cc_start: 0.6985 (mtp) cc_final: 0.6654 (mtp) REVERT: B 1054 PHE cc_start: 0.8234 (t80) cc_final: 0.7913 (t80) REVERT: B 1055 TYR cc_start: 0.7018 (m-80) cc_final: 0.6639 (m-80) REVERT: M 38 ASP cc_start: 0.7030 (m-30) cc_final: 0.6806 (m-30) REVERT: M 66 ASP cc_start: 0.6876 (p0) cc_final: 0.6479 (p0) REVERT: M 70 ASP cc_start: 0.7555 (p0) cc_final: 0.7271 (p0) REVERT: M 322 GLU cc_start: 0.7491 (tt0) cc_final: 0.7164 (tt0) REVERT: M 328 TRP cc_start: 0.8318 (m-10) cc_final: 0.7748 (m100) REVERT: M 492 MET cc_start: 0.8332 (mtp) cc_final: 0.8114 (mtm) REVERT: M 512 ASP cc_start: 0.7593 (t0) cc_final: 0.7329 (t0) REVERT: M 515 LYS cc_start: 0.8104 (mmmt) cc_final: 0.7679 (tppp) REVERT: M 541 GLU cc_start: 0.7714 (tp30) cc_final: 0.7352 (tp30) REVERT: M 789 MET cc_start: 0.5904 (mtm) cc_final: 0.5649 (mtt) REVERT: M 819 GLU cc_start: 0.7248 (tm-30) cc_final: 0.7047 (tm-30) REVERT: M 826 ILE cc_start: 0.6914 (tt) cc_final: 0.6654 (pp) REVERT: M 841 ASP cc_start: 0.6249 (OUTLIER) cc_final: 0.5560 (p0) REVERT: M 842 GLU cc_start: 0.6640 (OUTLIER) cc_final: 0.5853 (pm20) REVERT: M 915 MET cc_start: 0.6342 (mtp) cc_final: 0.6134 (mtp) REVERT: M 1090 PHE cc_start: 0.7163 (m-80) cc_final: 0.6697 (m-80) REVERT: M 1179 ASP cc_start: 0.7717 (t70) cc_final: 0.7428 (t0) REVERT: M 1202 TYR cc_start: 0.5910 (m-80) cc_final: 0.5574 (m-80) REVERT: A 12 ASP cc_start: 0.5858 (m-30) cc_final: 0.5449 (m-30) REVERT: A 16 ARG cc_start: 0.7128 (mtt180) cc_final: 0.6847 (mtt180) REVERT: A 51 ILE cc_start: 0.7896 (tp) cc_final: 0.7541 (tp) REVERT: A 78 GLU cc_start: 0.7448 (mt-10) cc_final: 0.7142 (mt-10) REVERT: A 115 LYS cc_start: 0.7682 (ptpt) cc_final: 0.7356 (ptpt) REVERT: A 124 VAL cc_start: 0.6937 (OUTLIER) cc_final: 0.6035 (t) REVERT: A 161 GLU cc_start: 0.7200 (mp0) cc_final: 0.6968 (mp0) REVERT: A 181 PHE cc_start: 0.6927 (m-80) cc_final: 0.6513 (m-80) REVERT: A 198 ASN cc_start: 0.7569 (t0) cc_final: 0.7160 (t0) REVERT: A 212 LEU cc_start: 0.8071 (tt) cc_final: 0.7822 (pp) REVERT: A 220 VAL cc_start: 0.8567 (OUTLIER) cc_final: 0.8226 (t) REVERT: A 228 ILE cc_start: 0.7587 (tt) cc_final: 0.7356 (tt) REVERT: A 236 GLN cc_start: 0.7521 (mm-40) cc_final: 0.6929 (mm-40) REVERT: A 237 HIS cc_start: 0.7219 (m-70) cc_final: 0.6797 (m-70) REVERT: A 253 LYS cc_start: 0.8579 (mmtm) cc_final: 0.8377 (mmtm) REVERT: A 262 VAL cc_start: 0.7501 (t) cc_final: 0.7156 (m) REVERT: A 277 GLU cc_start: 0.7578 (tp30) cc_final: 0.7345 (tp30) REVERT: A 284 ILE cc_start: 0.7627 (mm) cc_final: 0.7153 (tp) REVERT: A 336 ILE cc_start: 0.8300 (pp) cc_final: 0.8042 (pp) REVERT: A 352 LYS cc_start: 0.8185 (ttpp) cc_final: 0.7732 (ttpp) REVERT: A 353 GLU cc_start: 0.7430 (mp0) cc_final: 0.7073 (mp0) REVERT: A 368 LEU cc_start: 0.7396 (OUTLIER) cc_final: 0.6918 (pp) REVERT: A 388 HIS cc_start: 0.6876 (m-70) cc_final: 0.6420 (m-70) REVERT: A 401 MET cc_start: 0.5440 (pmm) cc_final: 0.4712 (pmm) REVERT: A 429 ARG cc_start: 0.7653 (ptt-90) cc_final: 0.7354 (ptt-90) REVERT: A 511 TYR cc_start: 0.7431 (m-10) cc_final: 0.7063 (m-10) REVERT: A 551 CYS cc_start: 0.7343 (t) cc_final: 0.6953 (t) REVERT: A 589 MET cc_start: 0.7894 (mtm) cc_final: 0.7433 (mtm) REVERT: A 593 TYR cc_start: 0.6468 (t80) cc_final: 0.6137 (t80) REVERT: A 594 PHE cc_start: 0.6452 (t80) cc_final: 0.5835 (t80) REVERT: A 618 PHE cc_start: 0.7289 (p90) cc_final: 0.6099 (p90) REVERT: A 619 MET cc_start: 0.6771 (mmm) cc_final: 0.5995 (mmm) REVERT: A 665 ASP cc_start: 0.7709 (t70) cc_final: 0.7410 (p0) REVERT: A 822 HIS cc_start: 0.7220 (t-90) cc_final: 0.6824 (t-90) REVERT: A 888 MET cc_start: 0.6548 (OUTLIER) cc_final: 0.6188 (tmm) REVERT: A 905 MET cc_start: 0.8357 (ptp) cc_final: 0.8008 (pmm) REVERT: A 1157 ILE cc_start: 0.5582 (tt) cc_final: 0.5159 (mt) REVERT: N 141 GLN cc_start: 0.7943 (mt0) cc_final: 0.7561 (mt0) REVERT: N 311 VAL cc_start: 0.8549 (t) cc_final: 0.8228 (p) REVERT: N 312 LEU cc_start: 0.8297 (OUTLIER) cc_final: 0.7964 (tt) REVERT: N 313 PHE cc_start: 0.8312 (t80) cc_final: 0.7876 (t80) REVERT: N 355 ILE cc_start: 0.8792 (mp) cc_final: 0.8533 (mm) REVERT: N 358 PHE cc_start: 0.8462 (m-10) cc_final: 0.7941 (m-10) REVERT: N 480 SER cc_start: 0.6896 (OUTLIER) cc_final: 0.5991 (t) REVERT: N 499 LEU cc_start: 0.8026 (OUTLIER) cc_final: 0.7806 (mp) REVERT: N 505 ARG cc_start: 0.7443 (OUTLIER) cc_final: 0.7127 (ttp-170) REVERT: N 511 ASN cc_start: 0.7894 (t0) cc_final: 0.7660 (t0) REVERT: N 772 ARG cc_start: 0.7290 (tpt170) cc_final: 0.7055 (tpt170) REVERT: N 820 GLU cc_start: 0.7179 (mp0) cc_final: 0.6434 (mp0) REVERT: N 831 ILE cc_start: 0.7867 (mm) cc_final: 0.7318 (tp) REVERT: N 832 GLN cc_start: 0.6952 (tm-30) cc_final: 0.6578 (mm-40) REVERT: N 834 ILE cc_start: 0.7591 (mt) cc_final: 0.7038 (pp) REVERT: N 844 GLU cc_start: 0.7479 (mp0) cc_final: 0.6939 (pm20) REVERT: N 848 VAL cc_start: 0.7727 (OUTLIER) cc_final: 0.7449 (m) REVERT: N 880 ILE cc_start: 0.7490 (pt) cc_final: 0.7123 (mt) REVERT: N 888 GLN cc_start: 0.7591 (mm-40) cc_final: 0.7249 (mm-40) REVERT: N 898 ASP cc_start: 0.7103 (m-30) cc_final: 0.6865 (t70) REVERT: N 915 LEU cc_start: 0.7449 (OUTLIER) cc_final: 0.7237 (mm) REVERT: N 947 GLN cc_start: 0.8386 (OUTLIER) cc_final: 0.7826 (mp10) REVERT: N 972 MET cc_start: 0.6308 (mpt) cc_final: 0.6088 (mpp) REVERT: N 1008 ILE cc_start: 0.8503 (mm) cc_final: 0.8185 (mp) REVERT: N 1034 GLU cc_start: 0.7197 (mm-30) cc_final: 0.6962 (mm-30) REVERT: N 1036 GLN cc_start: 0.7832 (mm-40) cc_final: 0.7470 (mm-40) REVERT: J 115 GLU cc_start: 0.7668 (mt-10) cc_final: 0.7422 (mt-10) REVERT: J 148 CYS cc_start: 0.7209 (p) cc_final: 0.6776 (t) REVERT: J 331 LYS cc_start: 0.8062 (OUTLIER) cc_final: 0.7803 (mtpt) REVERT: J 386 GLN cc_start: 0.7852 (tp40) cc_final: 0.7577 (mm-40) REVERT: J 388 TYR cc_start: 0.8315 (m-80) cc_final: 0.6863 (m-80) REVERT: J 456 ASP cc_start: 0.7482 (t0) cc_final: 0.6804 (t0) REVERT: J 740 GLN cc_start: 0.7242 (OUTLIER) cc_final: 0.7016 (tm-30) REVERT: J 777 LYS cc_start: 0.7927 (mmmm) cc_final: 0.7698 (mmmm) REVERT: J 818 GLU cc_start: 0.5009 (OUTLIER) cc_final: 0.4736 (pt0) REVERT: J 851 GLN cc_start: 0.7693 (mm-40) cc_final: 0.7267 (mt0) REVERT: J 878 TRP cc_start: 0.6795 (m-90) cc_final: 0.6358 (m-90) REVERT: J 884 GLU cc_start: 0.7009 (tt0) cc_final: 0.6661 (tt0) REVERT: J 923 CYS cc_start: 0.7958 (t) cc_final: 0.7722 (t) REVERT: J 944 ARG cc_start: 0.7900 (mmm-85) cc_final: 0.7626 (mmm-85) REVERT: J 983 VAL cc_start: 0.7894 (p) cc_final: 0.7636 (m) REVERT: J 998 ILE cc_start: 0.8628 (OUTLIER) cc_final: 0.8273 (tp) REVERT: J 1001 GLU cc_start: 0.7327 (mt-10) cc_final: 0.7055 (pt0) REVERT: J 1026 ARG cc_start: 0.7577 (ttm-80) cc_final: 0.6931 (mtp85) REVERT: J 1027 LEU cc_start: 0.8023 (mt) cc_final: 0.7718 (mt) REVERT: J 1030 GLU cc_start: 0.7093 (OUTLIER) cc_final: 0.6718 (pp20) REVERT: J 1056 ASN cc_start: 0.7498 (m-40) cc_final: 0.7172 (p0) REVERT: J 1071 LYS cc_start: 0.8294 (ttmm) cc_final: 0.8080 (ptmm) REVERT: I 36 SER cc_start: 0.7113 (m) cc_final: 0.6911 (p) REVERT: I 37 TYR cc_start: 0.6637 (m-80) cc_final: 0.6369 (m-80) REVERT: I 170 PHE cc_start: 0.8292 (m-10) cc_final: 0.7944 (m-80) REVERT: I 226 SER cc_start: 0.8286 (m) cc_final: 0.8073 (t) REVERT: I 283 ILE cc_start: 0.8068 (OUTLIER) cc_final: 0.7842 (mt) REVERT: I 346 GLU cc_start: 0.7255 (pp20) cc_final: 0.7006 (pp20) REVERT: I 435 LYS cc_start: 0.7679 (mttt) cc_final: 0.7424 (mtmt) REVERT: I 472 ARG cc_start: 0.7413 (ttm110) cc_final: 0.7152 (mmm-85) REVERT: I 527 GLN cc_start: 0.7706 (OUTLIER) cc_final: 0.7410 (mm-40) REVERT: I 538 MET cc_start: 0.7961 (mmm) cc_final: 0.7007 (tpt) REVERT: I 543 LEU cc_start: 0.7777 (tp) cc_final: 0.7443 (tp) REVERT: I 546 ASP cc_start: 0.7643 (OUTLIER) cc_final: 0.7008 (p0) REVERT: I 586 LEU cc_start: 0.8578 (mm) cc_final: 0.8240 (mt) REVERT: I 789 MET cc_start: 0.6918 (ttt) cc_final: 0.6444 (ttt) REVERT: I 833 LEU cc_start: 0.8217 (mt) cc_final: 0.7972 (mm) REVERT: I 848 LEU cc_start: 0.7632 (mm) cc_final: 0.7260 (mp) REVERT: I 876 LEU cc_start: 0.8108 (tp) cc_final: 0.7893 (tt) REVERT: I 905 MET cc_start: 0.7597 (OUTLIER) cc_final: 0.7020 (ttm) REVERT: I 958 LEU cc_start: 0.8021 (tp) cc_final: 0.7806 (tp) REVERT: I 1073 GLN cc_start: 0.7766 (mp-120) cc_final: 0.7419 (mp-120) REVERT: I 1088 GLU cc_start: 0.7523 (pp20) cc_final: 0.7186 (pp20) REVERT: I 1116 ASN cc_start: 0.6799 (OUTLIER) cc_final: 0.6407 (m110) REVERT: I 1137 LEU cc_start: 0.7874 (mp) cc_final: 0.7002 (tp) REVERT: F 64 GLN cc_start: 0.7710 (mt0) cc_final: 0.7417 (mp10) REVERT: F 104 ILE cc_start: 0.8656 (OUTLIER) cc_final: 0.8301 (OUTLIER) REVERT: F 130 MET cc_start: 0.6613 (OUTLIER) cc_final: 0.5979 (mpp) REVERT: F 220 VAL cc_start: 0.7142 (OUTLIER) cc_final: 0.6453 (p) REVERT: F 222 GLU cc_start: 0.6937 (pm20) cc_final: 0.6555 (pm20) REVERT: F 309 ASP cc_start: 0.7886 (t0) cc_final: 0.7595 (t0) REVERT: F 311 VAL cc_start: 0.8346 (t) cc_final: 0.7908 (p) REVERT: F 315 GLN cc_start: 0.7389 (mt0) cc_final: 0.7084 (mt0) REVERT: F 318 ASP cc_start: 0.6922 (OUTLIER) cc_final: 0.6455 (p0) REVERT: F 319 LYS cc_start: 0.7825 (mtpt) cc_final: 0.7443 (ttmm) REVERT: F 452 LYS cc_start: 0.7163 (OUTLIER) cc_final: 0.6809 (mmmm) REVERT: F 490 GLU cc_start: 0.7385 (mp0) cc_final: 0.7167 (mm-30) REVERT: F 536 LYS cc_start: 0.7982 (tppt) cc_final: 0.7689 (tppp) REVERT: F 549 LEU cc_start: 0.6947 (mm) cc_final: 0.6741 (mt) REVERT: F 597 ASP cc_start: 0.7514 (m-30) cc_final: 0.7248 (m-30) REVERT: F 603 GLN cc_start: 0.7597 (mm-40) cc_final: 0.7286 (mm-40) REVERT: F 638 LEU cc_start: 0.7488 (OUTLIER) cc_final: 0.7166 (mt) REVERT: F 643 LYS cc_start: 0.8072 (tmmt) cc_final: 0.7768 (tmmt) REVERT: F 649 VAL cc_start: 0.7912 (m) cc_final: 0.7365 (t) REVERT: F 743 LEU cc_start: 0.7925 (OUTLIER) cc_final: 0.7643 (mm) REVERT: F 751 GLU cc_start: 0.8100 (OUTLIER) cc_final: 0.7651 (pm20) REVERT: F 765 HIS cc_start: 0.4316 (m-70) cc_final: 0.4055 (m-70) REVERT: F 794 SER cc_start: 0.7853 (m) cc_final: 0.7359 (p) REVERT: F 817 HIS cc_start: 0.7553 (m90) cc_final: 0.7271 (m90) REVERT: F 876 ILE cc_start: 0.7606 (pt) cc_final: 0.7394 (mp) REVERT: F 880 ILE cc_start: 0.7121 (OUTLIER) cc_final: 0.6734 (mp) REVERT: F 883 MET cc_start: 0.7316 (tpp) cc_final: 0.7101 (tpp) REVERT: F 884 GLU cc_start: 0.7315 (OUTLIER) cc_final: 0.6638 (pt0) REVERT: F 887 LEU cc_start: 0.8110 (OUTLIER) cc_final: 0.7334 (tt) REVERT: F 906 GLU cc_start: 0.7564 (mm-30) cc_final: 0.7082 (mm-30) REVERT: F 908 LYS cc_start: 0.8397 (tppt) cc_final: 0.8190 (tttt) REVERT: F 910 LEU cc_start: 0.8203 (OUTLIER) cc_final: 0.8002 (tp) REVERT: F 931 ASP cc_start: 0.7051 (m-30) cc_final: 0.6445 (m-30) REVERT: F 951 ARG cc_start: 0.7515 (OUTLIER) cc_final: 0.7121 (mtp180) REVERT: F 961 LYS cc_start: 0.7550 (mttt) cc_final: 0.6869 (mttt) REVERT: F 997 GLN cc_start: 0.7900 (tp40) cc_final: 0.7130 (mm110) REVERT: F 1032 PHE cc_start: 0.8209 (t80) cc_final: 0.7944 (t80) REVERT: F 1035 PHE cc_start: 0.8346 (t80) cc_final: 0.7836 (t80) REVERT: F 1038 ASP cc_start: 0.7477 (m-30) cc_final: 0.7192 (p0) REVERT: F 1070 THR cc_start: 0.8077 (t) cc_final: 0.7810 (p) REVERT: F 1074 MET cc_start: 0.7526 (tpp) cc_final: 0.7292 (tpp) REVERT: F 1082 VAL cc_start: 0.8297 (t) cc_final: 0.8061 (m) REVERT: E 20 GLN cc_start: 0.7520 (mt0) cc_final: 0.7215 (tt0) REVERT: E 39 GLN cc_start: 0.6505 (tm-30) cc_final: 0.6200 (tm-30) REVERT: E 133 LEU cc_start: 0.6153 (OUTLIER) cc_final: 0.5889 (tt) REVERT: E 136 ASP cc_start: 0.6684 (p0) cc_final: 0.6030 (p0) REVERT: E 149 THR cc_start: 0.7606 (p) cc_final: 0.7302 (t) REVERT: E 204 MET cc_start: 0.7138 (tpt) cc_final: 0.6671 (tpt) REVERT: E 212 LEU cc_start: 0.8381 (mt) cc_final: 0.8016 (mp) REVERT: E 228 ILE cc_start: 0.6600 (mm) cc_final: 0.6117 (tt) REVERT: E 253 LYS cc_start: 0.5647 (tptp) cc_final: 0.5274 (tptp) REVERT: E 284 ILE cc_start: 0.7955 (pp) cc_final: 0.7655 (pp) REVERT: E 352 LYS cc_start: 0.7565 (OUTLIER) cc_final: 0.7298 (tppp) REVERT: E 382 GLU cc_start: 0.8216 (tp30) cc_final: 0.7915 (tm-30) REVERT: E 460 ILE cc_start: 0.0793 (OUTLIER) cc_final: 0.0018 (tp) REVERT: E 474 GLN cc_start: 0.7832 (mm-40) cc_final: 0.7626 (mp10) REVERT: E 483 TYR cc_start: 0.6181 (OUTLIER) cc_final: 0.5906 (t80) REVERT: E 514 ARG cc_start: 0.8062 (mmm160) cc_final: 0.7474 (mmm-85) REVERT: E 590 GLN cc_start: 0.7059 (OUTLIER) cc_final: 0.6587 (pp30) REVERT: E 903 MET cc_start: 0.6975 (OUTLIER) cc_final: 0.6679 (pmm) REVERT: E 954 MET cc_start: 0.6360 (OUTLIER) cc_final: 0.5884 (mpt) REVERT: D 28 ILE cc_start: 0.3259 (OUTLIER) cc_final: 0.3025 (mm) REVERT: D 52 MET cc_start: 0.6345 (OUTLIER) cc_final: 0.6020 (ttp) REVERT: D 77 MET cc_start: -0.1354 (mmt) cc_final: -0.2208 (mmt) REVERT: C 146 ILE cc_start: 0.5874 (pp) cc_final: 0.5128 (mm) REVERT: H 37 MET cc_start: -0.0198 (OUTLIER) cc_final: -0.0595 (tmt) REVERT: H 145 MET cc_start: -0.2827 (ttm) cc_final: -0.3184 (ttm) REVERT: G 131 MET cc_start: 0.6085 (mtp) cc_final: 0.5749 (mtp) REVERT: G 220 MET cc_start: 0.4838 (mtt) cc_final: 0.4389 (mtt) REVERT: G 236 MET cc_start: 0.3938 (mmm) cc_final: 0.3521 (mmm) REVERT: G 238 MET cc_start: -0.0179 (OUTLIER) cc_final: -0.2567 (mpp) REVERT: G 240 ARG cc_start: 0.6012 (mpp80) cc_final: 0.5577 (mpp80) REVERT: G 340 LEU cc_start: -0.4129 (OUTLIER) cc_final: -0.4550 (pp) REVERT: G 367 ARG cc_start: 0.3683 (OUTLIER) cc_final: 0.2573 (ptp-110) REVERT: L 8 GLU cc_start: 0.7613 (OUTLIER) cc_final: 0.7286 (tm-30) REVERT: L 9 GLN cc_start: 0.8340 (tp-100) cc_final: 0.8108 (tm130) REVERT: L 69 PHE cc_start: 0.7838 (t80) cc_final: 0.6878 (t80) REVERT: L 70 LEU cc_start: 0.8327 (OUTLIER) cc_final: 0.8101 (pp) REVERT: L 88 GLU cc_start: 0.7636 (tp30) cc_final: 0.6599 (tp30) REVERT: L 124 GLU cc_start: 0.7735 (tm-30) cc_final: 0.7517 (tp30) REVERT: L 125 MET cc_start: 0.7416 (mtt) cc_final: 0.7042 (mtt) REVERT: L 145 MET cc_start: 0.1170 (tmt) cc_final: 0.0951 (tmt) REVERT: K 49 LYS cc_start: 0.7697 (ttpp) cc_final: 0.7243 (ttmm) REVERT: K 63 GLU cc_start: 0.7916 (mt-10) cc_final: 0.7588 (mt-10) REVERT: K 67 LEU cc_start: 0.8585 (tp) cc_final: 0.8236 (mp) REVERT: K 69 GLU cc_start: 0.7442 (mm-30) cc_final: 0.7109 (mm-30) REVERT: K 77 ILE cc_start: 0.8763 (mt) cc_final: 0.8483 (pp) REVERT: K 78 LEU cc_start: 0.8227 (mt) cc_final: 0.7734 (mp) REVERT: K 107 MET cc_start: 0.6051 (mmm) cc_final: 0.5269 (mmm) REVERT: K 109 ARG cc_start: 0.6770 (mtp85) cc_final: 0.5958 (mtp85) REVERT: K 111 GLU cc_start: 0.7216 (mt-10) cc_final: 0.6747 (mt-10) REVERT: K 115 TYR cc_start: 0.8553 (t80) cc_final: 0.7693 (t80) REVERT: K 136 GLU cc_start: 0.7782 (tm-30) cc_final: 0.7086 (tm-30) REVERT: K 141 LEU cc_start: 0.8521 (OUTLIER) cc_final: 0.8249 (mp) REVERT: K 162 MET cc_start: 0.7329 (mpp) cc_final: 0.6951 (mpm) REVERT: K 168 ASP cc_start: 0.6034 (m-30) cc_final: 0.5725 (m-30) REVERT: K 171 PHE cc_start: 0.7001 (m-10) cc_final: 0.6657 (m-10) REVERT: K 213 MET cc_start: 0.7330 (mmm) cc_final: 0.6760 (mmm) REVERT: K 232 HIS cc_start: 0.6942 (t-90) cc_final: 0.6451 (t-90) REVERT: K 236 MET cc_start: 0.7898 (tmm) cc_final: 0.7404 (tmm) REVERT: K 253 GLU cc_start: 0.8620 (pt0) cc_final: 0.8387 (pm20) REVERT: K 269 LEU cc_start: 0.7972 (OUTLIER) cc_final: 0.7495 (tm) REVERT: K 277 TYR cc_start: 0.6688 (OUTLIER) cc_final: 0.5903 (t80) REVERT: K 320 TYR cc_start: 0.7746 (m-80) cc_final: 0.7125 (m-10) REVERT: K 335 ARG cc_start: 0.8128 (mtp180) cc_final: 0.7671 (mmp-170) REVERT: K 353 ARG cc_start: 0.7496 (OUTLIER) cc_final: 0.7221 (ttm-80) REVERT: K 355 TYR cc_start: 0.7657 (m-80) cc_final: 0.7263 (m-80) REVERT: P 12 GLU cc_start: 0.8523 (mm-30) cc_final: 0.8026 (mm-30) REVERT: P 52 MET cc_start: 0.8098 (mmt) cc_final: 0.7633 (mmm) REVERT: P 69 PHE cc_start: 0.7626 (t80) cc_final: 0.7153 (t80) REVERT: P 84 GLU cc_start: 0.8686 (mt-10) cc_final: 0.8155 (mt-10) REVERT: P 88 GLU cc_start: 0.8171 (mm-30) cc_final: 0.7416 (tp30) REVERT: P 126 ILE cc_start: 0.5103 (pt) cc_final: 0.4836 (mt) REVERT: O 33 VAL cc_start: 0.7691 (OUTLIER) cc_final: 0.7013 (p) REVERT: O 50 VAL cc_start: 0.7297 (t) cc_final: 0.6861 (m) REVERT: O 67 LEU cc_start: 0.8232 (OUTLIER) cc_final: 0.8006 (mm) REVERT: O 109 ARG cc_start: 0.7614 (mtp85) cc_final: 0.7332 (mtp85) REVERT: O 113 PHE cc_start: 0.5811 (t80) cc_final: 0.5531 (t80) REVERT: O 152 LYS cc_start: 0.4812 (OUTLIER) cc_final: 0.4482 (mmtp) REVERT: O 165 LYS cc_start: 0.7103 (mmtp) cc_final: 0.6354 (mmmm) REVERT: O 212 ASP cc_start: 0.8096 (m-30) cc_final: 0.7821 (m-30) REVERT: O 220 MET cc_start: 0.7673 (mtt) cc_final: 0.7082 (mtt) REVERT: O 232 HIS cc_start: 0.7273 (t-90) cc_final: 0.6637 (t-90) REVERT: O 237 LEU cc_start: 0.8165 (OUTLIER) cc_final: 0.7700 (mp) REVERT: O 249 PHE cc_start: 0.5931 (m-80) cc_final: 0.5328 (m-10) REVERT: O 253 GLU cc_start: 0.8096 (pt0) cc_final: 0.7657 (pm20) REVERT: O 257 TYR cc_start: 0.6100 (m-80) cc_final: 0.5873 (m-80) REVERT: O 323 ARG cc_start: 0.8681 (tpm170) cc_final: 0.7986 (tpm170) REVERT: O 350 TYR cc_start: 0.6603 (m-80) cc_final: 0.6079 (m-80) outliers start: 500 outliers final: 287 residues processed: 2234 average time/residue: 1.4725 time to fit residues: 4516.1577 Evaluate side-chains 2273 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 358 poor density : 1915 time to evaluate : 6.752 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 105 ASP Chi-restraints excluded: chain B residue 234 LEU Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 249 ILE Chi-restraints excluded: chain B residue 273 ASN Chi-restraints excluded: chain B residue 291 ASN Chi-restraints excluded: chain B residue 292 THR Chi-restraints excluded: chain B residue 377 VAL Chi-restraints excluded: chain B residue 449 ILE Chi-restraints excluded: chain B residue 458 LEU Chi-restraints excluded: chain B residue 493 LEU Chi-restraints excluded: chain B residue 505 ARG Chi-restraints excluded: chain B residue 535 VAL Chi-restraints excluded: chain B residue 565 ILE Chi-restraints excluded: chain B residue 569 LEU Chi-restraints excluded: chain B residue 593 LEU Chi-restraints excluded: chain B residue 594 LEU Chi-restraints excluded: chain B residue 634 ILE Chi-restraints excluded: chain B residue 638 LEU Chi-restraints excluded: chain B residue 641 LEU Chi-restraints excluded: chain B residue 646 ILE Chi-restraints excluded: chain B residue 664 VAL Chi-restraints excluded: chain B residue 669 ASP Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 743 LEU Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 757 THR Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 777 LYS Chi-restraints excluded: chain B residue 796 ILE Chi-restraints excluded: chain B residue 811 THR Chi-restraints excluded: chain B residue 861 ILE Chi-restraints excluded: chain B residue 872 LEU Chi-restraints excluded: chain B residue 873 LYS Chi-restraints excluded: chain B residue 880 ILE Chi-restraints excluded: chain B residue 881 HIS Chi-restraints excluded: chain B residue 903 SER Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 947 GLN Chi-restraints excluded: chain B residue 963 LEU Chi-restraints excluded: chain B residue 1016 LEU Chi-restraints excluded: chain B residue 1023 ASP Chi-restraints excluded: chain B residue 1036 GLN Chi-restraints excluded: chain B residue 1057 THR Chi-restraints excluded: chain B residue 1082 VAL Chi-restraints excluded: chain M residue 57 LEU Chi-restraints excluded: chain M residue 69 GLU Chi-restraints excluded: chain M residue 105 SER Chi-restraints excluded: chain M residue 140 VAL Chi-restraints excluded: chain M residue 347 GLN Chi-restraints excluded: chain M residue 375 VAL Chi-restraints excluded: chain M residue 431 SER Chi-restraints excluded: chain M residue 488 CYS Chi-restraints excluded: chain M residue 501 HIS Chi-restraints excluded: chain M residue 521 THR Chi-restraints excluded: chain M residue 534 LEU Chi-restraints excluded: chain M residue 557 THR Chi-restraints excluded: chain M residue 563 THR Chi-restraints excluded: chain M residue 604 LEU Chi-restraints excluded: chain M residue 820 ILE Chi-restraints excluded: chain M residue 841 ASP Chi-restraints excluded: chain M residue 842 GLU Chi-restraints excluded: chain M residue 848 LEU Chi-restraints excluded: chain M residue 855 THR Chi-restraints excluded: chain M residue 892 ILE Chi-restraints excluded: chain M residue 898 MET Chi-restraints excluded: chain M residue 916 PHE Chi-restraints excluded: chain M residue 923 ILE Chi-restraints excluded: chain M residue 933 HIS Chi-restraints excluded: chain M residue 1115 LEU Chi-restraints excluded: chain M residue 1118 VAL Chi-restraints excluded: chain M residue 1141 GLU Chi-restraints excluded: chain A residue 20 GLN Chi-restraints excluded: chain A residue 71 LYS Chi-restraints excluded: chain A residue 94 ARG Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 151 SER Chi-restraints excluded: chain A residue 156 ILE Chi-restraints excluded: chain A residue 162 VAL Chi-restraints excluded: chain A residue 172 ILE Chi-restraints excluded: chain A residue 178 THR Chi-restraints excluded: chain A residue 214 GLU Chi-restraints excluded: chain A residue 220 VAL Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 263 VAL Chi-restraints excluded: chain A residue 283 ILE Chi-restraints excluded: chain A residue 330 LEU Chi-restraints excluded: chain A residue 335 PHE Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 418 LEU Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 439 VAL Chi-restraints excluded: chain A residue 451 ILE Chi-restraints excluded: chain A residue 666 HIS Chi-restraints excluded: chain A residue 789 MET Chi-restraints excluded: chain A residue 849 SER Chi-restraints excluded: chain A residue 888 MET Chi-restraints excluded: chain A residue 903 MET Chi-restraints excluded: chain A residue 915 MET Chi-restraints excluded: chain A residue 1080 GLN Chi-restraints excluded: chain A residue 1091 VAL Chi-restraints excluded: chain A residue 1118 VAL Chi-restraints excluded: chain A residue 1187 LEU Chi-restraints excluded: chain N residue 61 LEU Chi-restraints excluded: chain N residue 220 VAL Chi-restraints excluded: chain N residue 312 LEU Chi-restraints excluded: chain N residue 331 LYS Chi-restraints excluded: chain N residue 367 ILE Chi-restraints excluded: chain N residue 379 ARG Chi-restraints excluded: chain N residue 392 LEU Chi-restraints excluded: chain N residue 417 VAL Chi-restraints excluded: chain N residue 462 LYS Chi-restraints excluded: chain N residue 480 SER Chi-restraints excluded: chain N residue 489 LEU Chi-restraints excluded: chain N residue 499 LEU Chi-restraints excluded: chain N residue 505 ARG Chi-restraints excluded: chain N residue 572 THR Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 635 LEU Chi-restraints excluded: chain N residue 665 VAL Chi-restraints excluded: chain N residue 740 GLN Chi-restraints excluded: chain N residue 748 LEU Chi-restraints excluded: chain N residue 757 THR Chi-restraints excluded: chain N residue 761 THR Chi-restraints excluded: chain N residue 793 SER Chi-restraints excluded: chain N residue 848 VAL Chi-restraints excluded: chain N residue 849 ILE Chi-restraints excluded: chain N residue 866 GLU Chi-restraints excluded: chain N residue 873 LYS Chi-restraints excluded: chain N residue 875 ARG Chi-restraints excluded: chain N residue 915 LEU Chi-restraints excluded: chain N residue 943 ASP Chi-restraints excluded: chain N residue 947 GLN Chi-restraints excluded: chain N residue 958 VAL Chi-restraints excluded: chain N residue 973 THR Chi-restraints excluded: chain N residue 986 THR Chi-restraints excluded: chain N residue 1029 LYS Chi-restraints excluded: chain N residue 1057 THR Chi-restraints excluded: chain N residue 1092 ILE Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 229 ASN Chi-restraints excluded: chain J residue 282 LEU Chi-restraints excluded: chain J residue 327 LYS Chi-restraints excluded: chain J residue 331 LYS Chi-restraints excluded: chain J residue 334 LEU Chi-restraints excluded: chain J residue 357 LEU Chi-restraints excluded: chain J residue 399 THR Chi-restraints excluded: chain J residue 477 ARG Chi-restraints excluded: chain J residue 512 THR Chi-restraints excluded: chain J residue 515 ILE Chi-restraints excluded: chain J residue 532 GLN Chi-restraints excluded: chain J residue 536 LYS Chi-restraints excluded: chain J residue 543 ILE Chi-restraints excluded: chain J residue 557 ILE Chi-restraints excluded: chain J residue 573 VAL Chi-restraints excluded: chain J residue 740 GLN Chi-restraints excluded: chain J residue 747 LEU Chi-restraints excluded: chain J residue 757 THR Chi-restraints excluded: chain J residue 776 GLN Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 804 LEU Chi-restraints excluded: chain J residue 818 GLU Chi-restraints excluded: chain J residue 848 VAL Chi-restraints excluded: chain J residue 855 ILE Chi-restraints excluded: chain J residue 880 ILE Chi-restraints excluded: chain J residue 898 ASP Chi-restraints excluded: chain J residue 929 GLN Chi-restraints excluded: chain J residue 931 ASP Chi-restraints excluded: chain J residue 939 THR Chi-restraints excluded: chain J residue 957 ILE Chi-restraints excluded: chain J residue 972 MET Chi-restraints excluded: chain J residue 998 ILE Chi-restraints excluded: chain J residue 1030 GLU Chi-restraints excluded: chain J residue 1066 CYS Chi-restraints excluded: chain J residue 1067 SER Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain I residue 92 MET Chi-restraints excluded: chain I residue 93 ILE Chi-restraints excluded: chain I residue 97 ASP Chi-restraints excluded: chain I residue 125 VAL Chi-restraints excluded: chain I residue 135 LEU Chi-restraints excluded: chain I residue 230 VAL Chi-restraints excluded: chain I residue 270 VAL Chi-restraints excluded: chain I residue 283 ILE Chi-restraints excluded: chain I residue 303 THR Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 363 LYS Chi-restraints excluded: chain I residue 375 VAL Chi-restraints excluded: chain I residue 390 VAL Chi-restraints excluded: chain I residue 501 HIS Chi-restraints excluded: chain I residue 523 GLN Chi-restraints excluded: chain I residue 527 GLN Chi-restraints excluded: chain I residue 546 ASP Chi-restraints excluded: chain I residue 562 ILE Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 788 THR Chi-restraints excluded: chain I residue 809 LEU Chi-restraints excluded: chain I residue 858 LEU Chi-restraints excluded: chain I residue 905 MET Chi-restraints excluded: chain I residue 916 PHE Chi-restraints excluded: chain I residue 917 ARG Chi-restraints excluded: chain I residue 924 ILE Chi-restraints excluded: chain I residue 1116 ASN Chi-restraints excluded: chain I residue 1160 ASP Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 104 ILE Chi-restraints excluded: chain F residue 130 MET Chi-restraints excluded: chain F residue 170 LEU Chi-restraints excluded: chain F residue 172 ILE Chi-restraints excluded: chain F residue 220 VAL Chi-restraints excluded: chain F residue 265 ILE Chi-restraints excluded: chain F residue 297 LEU Chi-restraints excluded: chain F residue 318 ASP Chi-restraints excluded: chain F residue 367 ILE Chi-restraints excluded: chain F residue 447 LEU Chi-restraints excluded: chain F residue 452 LYS Chi-restraints excluded: chain F residue 458 LEU Chi-restraints excluded: chain F residue 462 LYS Chi-restraints excluded: chain F residue 471 VAL Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain F residue 474 LYS Chi-restraints excluded: chain F residue 479 VAL Chi-restraints excluded: chain F residue 493 LEU Chi-restraints excluded: chain F residue 495 VAL Chi-restraints excluded: chain F residue 517 THR Chi-restraints excluded: chain F residue 526 ILE Chi-restraints excluded: chain F residue 539 LEU Chi-restraints excluded: chain F residue 591 VAL Chi-restraints excluded: chain F residue 593 LEU Chi-restraints excluded: chain F residue 594 LEU Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 681 GLU Chi-restraints excluded: chain F residue 743 LEU Chi-restraints excluded: chain F residue 751 GLU Chi-restraints excluded: chain F residue 842 HIS Chi-restraints excluded: chain F residue 880 ILE Chi-restraints excluded: chain F residue 884 GLU Chi-restraints excluded: chain F residue 887 LEU Chi-restraints excluded: chain F residue 903 SER Chi-restraints excluded: chain F residue 910 LEU Chi-restraints excluded: chain F residue 914 ILE Chi-restraints excluded: chain F residue 926 ASN Chi-restraints excluded: chain F residue 951 ARG Chi-restraints excluded: chain F residue 973 THR Chi-restraints excluded: chain F residue 974 MET Chi-restraints excluded: chain F residue 982 LEU Chi-restraints excluded: chain F residue 989 ASN Chi-restraints excluded: chain F residue 999 VAL Chi-restraints excluded: chain F residue 1054 PHE Chi-restraints excluded: chain F residue 1091 LEU Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 29 VAL Chi-restraints excluded: chain E residue 71 LYS Chi-restraints excluded: chain E residue 89 LEU Chi-restraints excluded: chain E residue 133 LEU Chi-restraints excluded: chain E residue 151 SER Chi-restraints excluded: chain E residue 156 ILE Chi-restraints excluded: chain E residue 213 ASP Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain E residue 280 LYS Chi-restraints excluded: chain E residue 334 TYR Chi-restraints excluded: chain E residue 352 LYS Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 390 VAL Chi-restraints excluded: chain E residue 400 HIS Chi-restraints excluded: chain E residue 411 SER Chi-restraints excluded: chain E residue 460 ILE Chi-restraints excluded: chain E residue 483 TYR Chi-restraints excluded: chain E residue 590 GLN Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 610 THR Chi-restraints excluded: chain E residue 614 THR Chi-restraints excluded: chain E residue 893 LEU Chi-restraints excluded: chain E residue 903 MET Chi-restraints excluded: chain E residue 915 MET Chi-restraints excluded: chain E residue 933 HIS Chi-restraints excluded: chain E residue 954 MET Chi-restraints excluded: chain E residue 1105 ILE Chi-restraints excluded: chain E residue 1118 VAL Chi-restraints excluded: chain E residue 1149 ILE Chi-restraints excluded: chain E residue 1200 MET Chi-restraints excluded: chain D residue 19 LEU Chi-restraints excluded: chain D residue 28 ILE Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 52 MET Chi-restraints excluded: chain D residue 72 MET Chi-restraints excluded: chain D residue 145 MET Chi-restraints excluded: chain C residue 15 ASP Chi-restraints excluded: chain C residue 33 VAL Chi-restraints excluded: chain C residue 77 ILE Chi-restraints excluded: chain C residue 141 LEU Chi-restraints excluded: chain C residue 196 ILE Chi-restraints excluded: chain C residue 238 MET Chi-restraints excluded: chain C residue 260 THR Chi-restraints excluded: chain C residue 277 TYR Chi-restraints excluded: chain C residue 278 THR Chi-restraints excluded: chain C residue 340 LEU Chi-restraints excluded: chain H residue 37 MET Chi-restraints excluded: chain H residue 70 LEU Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 38 ILE Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 99 PHE Chi-restraints excluded: chain G residue 107 MET Chi-restraints excluded: chain G residue 141 LEU Chi-restraints excluded: chain G residue 162 MET Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 238 MET Chi-restraints excluded: chain G residue 340 LEU Chi-restraints excluded: chain G residue 367 ARG Chi-restraints excluded: chain L residue 8 GLU Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 70 LEU Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 73 MET Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain K residue 75 VAL Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain K residue 88 ILE Chi-restraints excluded: chain K residue 116 LEU Chi-restraints excluded: chain K residue 129 LYS Chi-restraints excluded: chain K residue 134 LEU Chi-restraints excluded: chain K residue 141 LEU Chi-restraints excluded: chain K residue 142 HIS Chi-restraints excluded: chain K residue 175 LEU Chi-restraints excluded: chain K residue 220 MET Chi-restraints excluded: chain K residue 234 LYS Chi-restraints excluded: chain K residue 238 MET Chi-restraints excluded: chain K residue 264 LEU Chi-restraints excluded: chain K residue 266 SER Chi-restraints excluded: chain K residue 269 LEU Chi-restraints excluded: chain K residue 271 VAL Chi-restraints excluded: chain K residue 277 TYR Chi-restraints excluded: chain K residue 347 ILE Chi-restraints excluded: chain K residue 353 ARG Chi-restraints excluded: chain P residue 19 LEU Chi-restraints excluded: chain P residue 140 GLU Chi-restraints excluded: chain O residue 25 ILE Chi-restraints excluded: chain O residue 33 VAL Chi-restraints excluded: chain O residue 38 ILE Chi-restraints excluded: chain O residue 67 LEU Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 152 LYS Chi-restraints excluded: chain O residue 164 ILE Chi-restraints excluded: chain O residue 181 LEU Chi-restraints excluded: chain O residue 223 LEU Chi-restraints excluded: chain O residue 237 LEU Chi-restraints excluded: chain O residue 238 MET Chi-restraints excluded: chain O residue 260 THR Chi-restraints excluded: chain O residue 264 LEU Chi-restraints excluded: chain O residue 326 LYS Chi-restraints excluded: chain O residue 347 ILE Chi-restraints excluded: chain O residue 374 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 940 optimal weight: 0.6980 chunk 109 optimal weight: 0.5980 chunk 555 optimal weight: 0.9990 chunk 712 optimal weight: 0.5980 chunk 551 optimal weight: 0.0060 chunk 820 optimal weight: 10.0000 chunk 544 optimal weight: 0.9980 chunk 971 optimal weight: 7.9990 chunk 608 optimal weight: 0.8980 chunk 592 optimal weight: 2.9990 chunk 448 optimal weight: 1.9990 overall best weight: 0.5596 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 51 HIS ** B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 496 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 532 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1056 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 90 HIS M 386 ASN M 501 HIS ** M 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 163 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 853 HIS ** A 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 422 ASN N 423 ASN N 544 ASN ** N 600 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 612 HIS ** N 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 817 HIS ** N 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 863 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 997 GLN N1019 GLN ** J 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 141 GLN ** J 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 315 GLN ** J 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 544 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 600 ASN J 856 HIS ** J 864 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 929 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 947 GLN I 163 ASN ** I 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 489 ASN ** I 523 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 529 GLN ** I 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1073 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 258 GLN F 273 ASN ** F 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 384 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 478 ASN ** F 740 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 64 ASN ** E 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 579 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 956 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 108 HIS ** K 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6871 moved from start: 0.3035 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.069 83144 Z= 0.219 Angle : 0.743 39.748 112548 Z= 0.348 Chirality : 0.044 0.418 12504 Planarity : 0.005 0.073 14528 Dihedral : 5.489 59.058 11193 Min Nonbonded Distance : 2.095 Molprobity Statistics. All-atom Clashscore : 18.67 Ramachandran Plot: Outliers : 0.01 % Allowed : 2.89 % Favored : 97.10 % Rotamer: Outliers : 5.32 % Allowed : 29.44 % Favored : 65.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.17 (0.08), residues: 10068 helix: 0.26 (0.07), residues: 5164 sheet: -0.69 (0.24), residues: 396 loop : -0.34 (0.09), residues: 4508 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.002 TRP E 55 HIS 0.009 0.001 HIS B 765 PHE 0.035 0.002 PHE O 99 TYR 0.042 0.001 TYR O 207 ARG 0.018 0.001 ARG A 821 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2421 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 477 poor density : 1944 time to evaluate : 6.976 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 54 ARG cc_start: 0.7192 (mtp85) cc_final: 0.6887 (mpp80) REVERT: B 105 ASP cc_start: 0.6033 (OUTLIER) cc_final: 0.5398 (t0) REVERT: B 108 LYS cc_start: 0.7662 (mttp) cc_final: 0.7232 (mtmm) REVERT: B 262 TRP cc_start: 0.8178 (p90) cc_final: 0.7738 (p90) REVERT: B 274 ARG cc_start: 0.7451 (ttm110) cc_final: 0.7094 (ttm-80) REVERT: B 286 GLU cc_start: 0.6703 (tm-30) cc_final: 0.6095 (tm-30) REVERT: B 290 HIS cc_start: 0.7570 (m170) cc_final: 0.7353 (m170) REVERT: B 310 GLU cc_start: 0.7506 (tp30) cc_final: 0.7221 (tp30) REVERT: B 354 GLU cc_start: 0.6407 (tt0) cc_final: 0.5370 (tp30) REVERT: B 443 TRP cc_start: 0.7200 (t60) cc_final: 0.6649 (t60) REVERT: B 458 LEU cc_start: 0.8464 (OUTLIER) cc_final: 0.8258 (mm) REVERT: B 493 LEU cc_start: 0.7901 (OUTLIER) cc_final: 0.7657 (tp) REVERT: B 505 ARG cc_start: 0.7374 (OUTLIER) cc_final: 0.7050 (ttt90) REVERT: B 518 GLN cc_start: 0.7233 (pm20) cc_final: 0.6999 (pm20) REVERT: B 607 GLN cc_start: 0.7160 (tp40) cc_final: 0.6803 (tp40) REVERT: B 634 ILE cc_start: 0.8332 (OUTLIER) cc_final: 0.8120 (pt) REVERT: B 732 ASN cc_start: 0.5982 (OUTLIER) cc_final: 0.5506 (m110) REVERT: B 748 LEU cc_start: 0.6516 (OUTLIER) cc_final: 0.6017 (mm) REVERT: B 777 LYS cc_start: 0.7622 (OUTLIER) cc_final: 0.7421 (mtpp) REVERT: B 792 PHE cc_start: 0.7136 (t80) cc_final: 0.6385 (t80) REVERT: B 820 GLU cc_start: 0.6796 (mp0) cc_final: 0.6457 (mp0) REVERT: B 850 GLN cc_start: 0.8021 (pt0) cc_final: 0.7675 (mp10) REVERT: B 874 ILE cc_start: 0.8566 (mm) cc_final: 0.8106 (pp) REVERT: B 878 TRP cc_start: 0.6991 (m-90) cc_final: 0.6768 (m-90) REVERT: B 880 ILE cc_start: 0.8538 (OUTLIER) cc_final: 0.8296 (tp) REVERT: B 902 LEU cc_start: 0.7987 (tp) cc_final: 0.7475 (tp) REVERT: B 906 GLU cc_start: 0.7038 (mt-10) cc_final: 0.6645 (mt-10) REVERT: B 908 LYS cc_start: 0.8565 (tttp) cc_final: 0.8187 (mtpt) REVERT: B 910 LEU cc_start: 0.8688 (tp) cc_final: 0.8219 (tp) REVERT: B 934 LEU cc_start: 0.8432 (tp) cc_final: 0.8017 (tm) REVERT: B 950 GLU cc_start: 0.7128 (mm-30) cc_final: 0.6808 (mm-30) REVERT: B 968 THR cc_start: 0.7010 (p) cc_final: 0.6494 (p) REVERT: B 984 GLU cc_start: 0.7866 (mm-30) cc_final: 0.7392 (mm-30) REVERT: B 997 GLN cc_start: 0.7648 (OUTLIER) cc_final: 0.7014 (tm-30) REVERT: B 998 ILE cc_start: 0.8085 (tt) cc_final: 0.7762 (tp) REVERT: B 1029 LYS cc_start: 0.8562 (tppt) cc_final: 0.7861 (tppt) REVERT: B 1033 ASN cc_start: 0.7397 (m110) cc_final: 0.6900 (m110) REVERT: B 1034 GLU cc_start: 0.7346 (tp30) cc_final: 0.6990 (tp30) REVERT: B 1051 MET cc_start: 0.6983 (mtp) cc_final: 0.6571 (mtp) REVERT: B 1054 PHE cc_start: 0.8194 (t80) cc_final: 0.7904 (t80) REVERT: B 1055 TYR cc_start: 0.7062 (m-80) cc_final: 0.6647 (m-80) REVERT: M 38 ASP cc_start: 0.7040 (m-30) cc_final: 0.6813 (m-30) REVERT: M 66 ASP cc_start: 0.6881 (p0) cc_final: 0.6514 (p0) REVERT: M 322 GLU cc_start: 0.7460 (tt0) cc_final: 0.7137 (tt0) REVERT: M 328 TRP cc_start: 0.8269 (m-10) cc_final: 0.7723 (m100) REVERT: M 381 ASP cc_start: 0.7765 (m-30) cc_final: 0.7498 (m-30) REVERT: M 385 GLN cc_start: 0.7630 (mp10) cc_final: 0.7300 (mm-40) REVERT: M 415 GLU cc_start: 0.7806 (mp0) cc_final: 0.7602 (mm-30) REVERT: M 492 MET cc_start: 0.8356 (mtp) cc_final: 0.8024 (mtm) REVERT: M 515 LYS cc_start: 0.8107 (mmmt) cc_final: 0.7660 (tppp) REVERT: M 541 GLU cc_start: 0.7709 (tp30) cc_final: 0.7383 (tp30) REVERT: M 588 LYS cc_start: 0.8050 (OUTLIER) cc_final: 0.7727 (tppp) REVERT: M 819 GLU cc_start: 0.7283 (tm-30) cc_final: 0.7024 (tm-30) REVERT: M 841 ASP cc_start: 0.6279 (OUTLIER) cc_final: 0.5562 (p0) REVERT: M 842 GLU cc_start: 0.6638 (OUTLIER) cc_final: 0.5841 (pm20) REVERT: M 915 MET cc_start: 0.6372 (mtp) cc_final: 0.6151 (mtp) REVERT: M 1090 PHE cc_start: 0.7152 (m-80) cc_final: 0.6687 (m-80) REVERT: M 1179 ASP cc_start: 0.7836 (t70) cc_final: 0.7583 (t0) REVERT: M 1202 TYR cc_start: 0.5873 (m-80) cc_final: 0.5639 (m-80) REVERT: A 12 ASP cc_start: 0.5853 (m-30) cc_final: 0.5449 (m-30) REVERT: A 16 ARG cc_start: 0.6992 (mtt180) cc_final: 0.6741 (mtt180) REVERT: A 39 GLN cc_start: 0.7487 (tp-100) cc_final: 0.7076 (tp40) REVERT: A 51 ILE cc_start: 0.7892 (tp) cc_final: 0.7536 (tp) REVERT: A 68 ASP cc_start: 0.7830 (t70) cc_final: 0.7586 (t0) REVERT: A 78 GLU cc_start: 0.7460 (mt-10) cc_final: 0.7178 (mt-10) REVERT: A 94 ARG cc_start: 0.7054 (OUTLIER) cc_final: 0.6769 (mtp180) REVERT: A 115 LYS cc_start: 0.7688 (OUTLIER) cc_final: 0.7310 (ptpt) REVERT: A 124 VAL cc_start: 0.6772 (OUTLIER) cc_final: 0.5846 (t) REVERT: A 161 GLU cc_start: 0.7174 (mp0) cc_final: 0.6579 (mp0) REVERT: A 181 PHE cc_start: 0.6885 (m-80) cc_final: 0.6430 (m-80) REVERT: A 198 ASN cc_start: 0.7530 (t0) cc_final: 0.7082 (t0) REVERT: A 209 LEU cc_start: 0.7505 (mm) cc_final: 0.6990 (mp) REVERT: A 220 VAL cc_start: 0.8544 (OUTLIER) cc_final: 0.8204 (t) REVERT: A 236 GLN cc_start: 0.7512 (mm-40) cc_final: 0.6817 (mm-40) REVERT: A 237 HIS cc_start: 0.7316 (m-70) cc_final: 0.6900 (m-70) REVERT: A 262 VAL cc_start: 0.7578 (t) cc_final: 0.7227 (m) REVERT: A 277 GLU cc_start: 0.7557 (tp30) cc_final: 0.7319 (tp30) REVERT: A 284 ILE cc_start: 0.7580 (mm) cc_final: 0.7128 (tp) REVERT: A 322 GLU cc_start: 0.6626 (pp20) cc_final: 0.6372 (pt0) REVERT: A 336 ILE cc_start: 0.8292 (pp) cc_final: 0.8032 (pp) REVERT: A 352 LYS cc_start: 0.8209 (ttpp) cc_final: 0.7736 (ttpp) REVERT: A 353 GLU cc_start: 0.7467 (mp0) cc_final: 0.7110 (mp0) REVERT: A 368 LEU cc_start: 0.7402 (OUTLIER) cc_final: 0.6891 (pp) REVERT: A 388 HIS cc_start: 0.6973 (m-70) cc_final: 0.6502 (m-70) REVERT: A 395 MET cc_start: 0.6074 (mpm) cc_final: 0.5579 (tmt) REVERT: A 401 MET cc_start: 0.5354 (pmm) cc_final: 0.4645 (pmm) REVERT: A 429 ARG cc_start: 0.7652 (ptt-90) cc_final: 0.7375 (ptt-90) REVERT: A 492 MET cc_start: 0.6542 (OUTLIER) cc_final: 0.6095 (tpt) REVERT: A 511 TYR cc_start: 0.7396 (m-10) cc_final: 0.7063 (m-10) REVERT: A 551 CYS cc_start: 0.7353 (t) cc_final: 0.6741 (t) REVERT: A 553 ARG cc_start: 0.6801 (tpp80) cc_final: 0.6193 (tpp80) REVERT: A 589 MET cc_start: 0.7908 (mtm) cc_final: 0.7470 (mtm) REVERT: A 594 PHE cc_start: 0.6469 (t80) cc_final: 0.5887 (t80) REVERT: A 619 MET cc_start: 0.6741 (mmm) cc_final: 0.6195 (mmm) REVERT: A 665 ASP cc_start: 0.7697 (t70) cc_final: 0.7421 (p0) REVERT: A 888 MET cc_start: 0.6542 (OUTLIER) cc_final: 0.6192 (tmm) REVERT: A 905 MET cc_start: 0.8342 (ptp) cc_final: 0.7991 (pmm) REVERT: N 141 GLN cc_start: 0.7916 (mt0) cc_final: 0.7524 (mt0) REVERT: N 312 LEU cc_start: 0.8299 (OUTLIER) cc_final: 0.8015 (tt) REVERT: N 313 PHE cc_start: 0.8317 (t80) cc_final: 0.7892 (t80) REVERT: N 358 PHE cc_start: 0.8472 (m-10) cc_final: 0.7980 (m-10) REVERT: N 480 SER cc_start: 0.6991 (OUTLIER) cc_final: 0.6002 (t) REVERT: N 499 LEU cc_start: 0.8036 (OUTLIER) cc_final: 0.7824 (mp) REVERT: N 505 ARG cc_start: 0.7473 (OUTLIER) cc_final: 0.7142 (ttp-170) REVERT: N 511 ASN cc_start: 0.7893 (t0) cc_final: 0.7686 (t0) REVERT: N 634 ILE cc_start: 0.7155 (OUTLIER) cc_final: 0.6923 (tt) REVERT: N 660 ILE cc_start: 0.8346 (OUTLIER) cc_final: 0.7971 (mt) REVERT: N 772 ARG cc_start: 0.7326 (tpt170) cc_final: 0.6954 (tpt170) REVERT: N 776 GLN cc_start: 0.7956 (tm-30) cc_final: 0.7244 (tm-30) REVERT: N 820 GLU cc_start: 0.7070 (mp0) cc_final: 0.6352 (mp0) REVERT: N 831 ILE cc_start: 0.7892 (mm) cc_final: 0.7403 (tp) REVERT: N 834 ILE cc_start: 0.7518 (mt) cc_final: 0.7023 (pt) REVERT: N 844 GLU cc_start: 0.7383 (mp0) cc_final: 0.6885 (pm20) REVERT: N 866 GLU cc_start: 0.7274 (OUTLIER) cc_final: 0.6890 (mp0) REVERT: N 888 GLN cc_start: 0.7573 (mm-40) cc_final: 0.7277 (mm-40) REVERT: N 898 ASP cc_start: 0.7135 (m-30) cc_final: 0.6869 (t70) REVERT: N 915 LEU cc_start: 0.7440 (OUTLIER) cc_final: 0.7237 (mm) REVERT: N 947 GLN cc_start: 0.8366 (OUTLIER) cc_final: 0.7826 (mp10) REVERT: N 972 MET cc_start: 0.6318 (mpt) cc_final: 0.6100 (mpp) REVERT: N 1008 ILE cc_start: 0.8515 (mm) cc_final: 0.8213 (mp) REVERT: N 1029 LYS cc_start: 0.8200 (OUTLIER) cc_final: 0.7894 (ttmm) REVERT: N 1034 GLU cc_start: 0.7208 (mm-30) cc_final: 0.6960 (mm-30) REVERT: J 115 GLU cc_start: 0.7658 (mt-10) cc_final: 0.7424 (mt-10) REVERT: J 148 CYS cc_start: 0.7185 (p) cc_final: 0.6772 (t) REVERT: J 331 LYS cc_start: 0.8062 (OUTLIER) cc_final: 0.7785 (mtpt) REVERT: J 375 ASP cc_start: 0.7777 (t0) cc_final: 0.7558 (t0) REVERT: J 386 GLN cc_start: 0.7876 (tp40) cc_final: 0.7602 (mm-40) REVERT: J 388 TYR cc_start: 0.8317 (m-80) cc_final: 0.6891 (m-80) REVERT: J 456 ASP cc_start: 0.7469 (t0) cc_final: 0.6785 (t0) REVERT: J 777 LYS cc_start: 0.7888 (mmmm) cc_final: 0.7625 (mmmm) REVERT: J 818 GLU cc_start: 0.5042 (OUTLIER) cc_final: 0.4763 (pt0) REVERT: J 849 ILE cc_start: 0.8458 (tp) cc_final: 0.8228 (tp) REVERT: J 851 GLN cc_start: 0.7653 (mm-40) cc_final: 0.7213 (mt0) REVERT: J 878 TRP cc_start: 0.6734 (m-90) cc_final: 0.6350 (m-90) REVERT: J 884 GLU cc_start: 0.7049 (tt0) cc_final: 0.6708 (tt0) REVERT: J 914 ILE cc_start: 0.8287 (tt) cc_final: 0.8030 (pt) REVERT: J 923 CYS cc_start: 0.7967 (t) cc_final: 0.7732 (t) REVERT: J 941 PHE cc_start: 0.8612 (t80) cc_final: 0.7996 (t80) REVERT: J 944 ARG cc_start: 0.7869 (mmm-85) cc_final: 0.7557 (mmm160) REVERT: J 983 VAL cc_start: 0.7895 (p) cc_final: 0.7667 (m) REVERT: J 998 ILE cc_start: 0.8593 (OUTLIER) cc_final: 0.8217 (tp) REVERT: J 1001 GLU cc_start: 0.7367 (mt-10) cc_final: 0.7070 (pt0) REVERT: J 1026 ARG cc_start: 0.7570 (ttm-80) cc_final: 0.6961 (mtp85) REVERT: J 1027 LEU cc_start: 0.7973 (mt) cc_final: 0.7676 (mt) REVERT: J 1030 GLU cc_start: 0.7085 (OUTLIER) cc_final: 0.6707 (pp20) REVERT: J 1056 ASN cc_start: 0.7510 (m-40) cc_final: 0.7194 (p0) REVERT: J 1069 LEU cc_start: 0.8581 (mt) cc_final: 0.8341 (mp) REVERT: J 1071 LYS cc_start: 0.8273 (ttmm) cc_final: 0.7998 (ptmm) REVERT: I 37 TYR cc_start: 0.6631 (m-80) cc_final: 0.6380 (m-80) REVERT: I 226 SER cc_start: 0.8293 (m) cc_final: 0.8073 (t) REVERT: I 282 GLU cc_start: 0.7410 (OUTLIER) cc_final: 0.7180 (tp30) REVERT: I 283 ILE cc_start: 0.8059 (OUTLIER) cc_final: 0.7844 (mt) REVERT: I 346 GLU cc_start: 0.7258 (pp20) cc_final: 0.6988 (pp20) REVERT: I 435 LYS cc_start: 0.7668 (mttt) cc_final: 0.7412 (mtmt) REVERT: I 472 ARG cc_start: 0.7363 (ttm110) cc_final: 0.7133 (mmm-85) REVERT: I 527 GLN cc_start: 0.7710 (OUTLIER) cc_final: 0.7419 (mm-40) REVERT: I 536 ASN cc_start: 0.7614 (m-40) cc_final: 0.7122 (m-40) REVERT: I 538 MET cc_start: 0.7953 (mmm) cc_final: 0.7031 (tpt) REVERT: I 543 LEU cc_start: 0.7771 (tp) cc_final: 0.7420 (tp) REVERT: I 546 ASP cc_start: 0.7647 (p0) cc_final: 0.7023 (p0) REVERT: I 789 MET cc_start: 0.6940 (ttt) cc_final: 0.6438 (ttt) REVERT: I 816 LYS cc_start: 0.6506 (OUTLIER) cc_final: 0.6296 (pmmt) REVERT: I 833 LEU cc_start: 0.8201 (mt) cc_final: 0.7967 (mm) REVERT: I 848 LEU cc_start: 0.7526 (mm) cc_final: 0.7205 (mp) REVERT: I 876 LEU cc_start: 0.8120 (tp) cc_final: 0.7908 (tt) REVERT: I 895 GLN cc_start: 0.6966 (OUTLIER) cc_final: 0.6744 (pt0) REVERT: I 1056 ARG cc_start: 0.8167 (ttt90) cc_final: 0.7643 (mpp-170) REVERT: I 1073 GLN cc_start: 0.7790 (mp-120) cc_final: 0.7470 (mp-120) REVERT: I 1088 GLU cc_start: 0.7595 (pp20) cc_final: 0.7128 (pp20) REVERT: I 1137 LEU cc_start: 0.7834 (mp) cc_final: 0.7012 (tp) REVERT: F 64 GLN cc_start: 0.7718 (OUTLIER) cc_final: 0.7493 (mp10) REVERT: F 104 ILE cc_start: 0.8633 (OUTLIER) cc_final: 0.8289 (OUTLIER) REVERT: F 130 MET cc_start: 0.6630 (OUTLIER) cc_final: 0.5812 (mpp) REVERT: F 211 ARG cc_start: 0.6323 (mmp80) cc_final: 0.6083 (mmm160) REVERT: F 220 VAL cc_start: 0.6961 (OUTLIER) cc_final: 0.6215 (p) REVERT: F 222 GLU cc_start: 0.6955 (pm20) cc_final: 0.6550 (pm20) REVERT: F 309 ASP cc_start: 0.7908 (t0) cc_final: 0.7610 (t0) REVERT: F 311 VAL cc_start: 0.8330 (t) cc_final: 0.7903 (p) REVERT: F 315 GLN cc_start: 0.7457 (mt0) cc_final: 0.7210 (mt0) REVERT: F 318 ASP cc_start: 0.6960 (OUTLIER) cc_final: 0.6478 (p0) REVERT: F 319 LYS cc_start: 0.7752 (mtpt) cc_final: 0.7354 (ttmm) REVERT: F 375 ASP cc_start: 0.6966 (m-30) cc_final: 0.6749 (m-30) REVERT: F 452 LYS cc_start: 0.7171 (OUTLIER) cc_final: 0.6829 (mmmm) REVERT: F 490 GLU cc_start: 0.7358 (mp0) cc_final: 0.7155 (mm-30) REVERT: F 536 LYS cc_start: 0.8005 (tppt) cc_final: 0.7791 (tppt) REVERT: F 539 LEU cc_start: 0.7080 (OUTLIER) cc_final: 0.6867 (mm) REVERT: F 549 LEU cc_start: 0.6943 (mm) cc_final: 0.6724 (mt) REVERT: F 597 ASP cc_start: 0.7523 (m-30) cc_final: 0.7244 (m-30) REVERT: F 603 GLN cc_start: 0.7586 (mm-40) cc_final: 0.7274 (mm-40) REVERT: F 614 ARG cc_start: 0.7162 (mmm-85) cc_final: 0.6597 (mmt-90) REVERT: F 638 LEU cc_start: 0.7394 (OUTLIER) cc_final: 0.7007 (mt) REVERT: F 643 LYS cc_start: 0.8072 (tmmt) cc_final: 0.7824 (tmmt) REVERT: F 649 VAL cc_start: 0.7911 (m) cc_final: 0.7373 (t) REVERT: F 743 LEU cc_start: 0.7935 (OUTLIER) cc_final: 0.7654 (mm) REVERT: F 751 GLU cc_start: 0.8096 (OUTLIER) cc_final: 0.7851 (mp0) REVERT: F 765 HIS cc_start: 0.4293 (m-70) cc_final: 0.3941 (m-70) REVERT: F 794 SER cc_start: 0.7871 (m) cc_final: 0.7362 (p) REVERT: F 817 HIS cc_start: 0.7576 (m90) cc_final: 0.7236 (m90) REVERT: F 876 ILE cc_start: 0.7608 (pt) cc_final: 0.7382 (mp) REVERT: F 880 ILE cc_start: 0.7105 (OUTLIER) cc_final: 0.6718 (mp) REVERT: F 883 MET cc_start: 0.7325 (tpp) cc_final: 0.6764 (tpp) REVERT: F 884 GLU cc_start: 0.7324 (OUTLIER) cc_final: 0.6595 (pt0) REVERT: F 887 LEU cc_start: 0.8107 (OUTLIER) cc_final: 0.7898 (mt) REVERT: F 906 GLU cc_start: 0.7570 (mm-30) cc_final: 0.7078 (mm-30) REVERT: F 908 LYS cc_start: 0.8397 (tppt) cc_final: 0.8162 (tptt) REVERT: F 910 LEU cc_start: 0.8198 (OUTLIER) cc_final: 0.7795 (tp) REVERT: F 931 ASP cc_start: 0.7071 (m-30) cc_final: 0.6570 (m-30) REVERT: F 951 ARG cc_start: 0.7537 (OUTLIER) cc_final: 0.7169 (mtp-110) REVERT: F 961 LYS cc_start: 0.7515 (mttt) cc_final: 0.6929 (mttt) REVERT: F 977 MET cc_start: 0.7212 (tmt) cc_final: 0.6940 (tmt) REVERT: F 982 LEU cc_start: 0.8440 (OUTLIER) cc_final: 0.8168 (pp) REVERT: F 997 GLN cc_start: 0.7982 (tp40) cc_final: 0.7158 (mm110) REVERT: F 1032 PHE cc_start: 0.8224 (t80) cc_final: 0.7922 (t80) REVERT: F 1035 PHE cc_start: 0.8369 (t80) cc_final: 0.7839 (t80) REVERT: F 1038 ASP cc_start: 0.7536 (m-30) cc_final: 0.7238 (p0) REVERT: F 1070 THR cc_start: 0.8096 (t) cc_final: 0.7771 (p) REVERT: F 1082 VAL cc_start: 0.8280 (t) cc_final: 0.8034 (m) REVERT: E 20 GLN cc_start: 0.7436 (mt0) cc_final: 0.7138 (tt0) REVERT: E 39 GLN cc_start: 0.6526 (tm-30) cc_final: 0.6172 (tm-30) REVERT: E 133 LEU cc_start: 0.6303 (OUTLIER) cc_final: 0.5893 (tt) REVERT: E 136 ASP cc_start: 0.6657 (p0) cc_final: 0.5932 (p0) REVERT: E 149 THR cc_start: 0.7538 (p) cc_final: 0.7193 (t) REVERT: E 204 MET cc_start: 0.7170 (tpt) cc_final: 0.6526 (mmt) REVERT: E 210 GLU cc_start: 0.6323 (tp30) cc_final: 0.5853 (tp30) REVERT: E 212 LEU cc_start: 0.8381 (mt) cc_final: 0.8078 (mp) REVERT: E 228 ILE cc_start: 0.6782 (mm) cc_final: 0.6293 (tt) REVERT: E 242 LEU cc_start: 0.8319 (mp) cc_final: 0.8098 (mm) REVERT: E 284 ILE cc_start: 0.7959 (OUTLIER) cc_final: 0.7663 (pp) REVERT: E 310 ARG cc_start: 0.6510 (tpm170) cc_final: 0.5963 (tpm170) REVERT: E 382 GLU cc_start: 0.8249 (tp30) cc_final: 0.7948 (tm-30) REVERT: E 460 ILE cc_start: 0.0733 (OUTLIER) cc_final: -0.0022 (tp) REVERT: E 474 GLN cc_start: 0.7822 (mm-40) cc_final: 0.7526 (mp10) REVERT: E 483 TYR cc_start: 0.6112 (OUTLIER) cc_final: 0.5829 (t80) REVERT: E 514 ARG cc_start: 0.8073 (mmm160) cc_final: 0.7550 (mmm-85) REVERT: E 590 GLN cc_start: 0.7005 (OUTLIER) cc_final: 0.6572 (pp30) REVERT: E 903 MET cc_start: 0.6980 (OUTLIER) cc_final: 0.6679 (pmm) REVERT: E 915 MET cc_start: 0.4525 (OUTLIER) cc_final: 0.4267 (tmm) REVERT: E 954 MET cc_start: 0.6292 (OUTLIER) cc_final: 0.5755 (mpt) REVERT: D 28 ILE cc_start: 0.3256 (OUTLIER) cc_final: 0.3022 (mm) REVERT: D 52 MET cc_start: 0.6391 (OUTLIER) cc_final: 0.6073 (ttp) REVERT: D 77 MET cc_start: -0.1298 (mmt) cc_final: -0.2214 (mmt) REVERT: C 146 ILE cc_start: 0.5755 (pp) cc_final: 0.5012 (mm) REVERT: H 37 MET cc_start: -0.0229 (OUTLIER) cc_final: -0.0609 (tmt) REVERT: H 145 MET cc_start: -0.2842 (ttm) cc_final: -0.3231 (ttm) REVERT: G 131 MET cc_start: 0.6105 (mtp) cc_final: 0.5762 (mtp) REVERT: G 220 MET cc_start: 0.4798 (mtt) cc_final: 0.4390 (mtt) REVERT: G 236 MET cc_start: 0.3937 (mmm) cc_final: 0.3435 (mmm) REVERT: G 238 MET cc_start: -0.0192 (OUTLIER) cc_final: -0.2316 (mpp) REVERT: G 240 ARG cc_start: 0.6054 (mpp80) cc_final: 0.5621 (mpp80) REVERT: G 340 LEU cc_start: -0.4029 (OUTLIER) cc_final: -0.4426 (pp) REVERT: G 367 ARG cc_start: 0.3717 (OUTLIER) cc_final: 0.2591 (ptp-110) REVERT: L 8 GLU cc_start: 0.7591 (OUTLIER) cc_final: 0.7236 (tm-30) REVERT: L 37 MET cc_start: 0.3254 (pp-130) cc_final: 0.2402 (mmt) REVERT: L 68 GLU cc_start: 0.7992 (tp30) cc_final: 0.7484 (tp30) REVERT: L 69 PHE cc_start: 0.7802 (t80) cc_final: 0.6772 (t80) REVERT: L 88 GLU cc_start: 0.7660 (tp30) cc_final: 0.6450 (tp30) REVERT: L 124 GLU cc_start: 0.7751 (tm-30) cc_final: 0.7530 (tp30) REVERT: L 125 MET cc_start: 0.7431 (mtt) cc_final: 0.7052 (mtt) REVERT: L 145 MET cc_start: 0.1389 (tmt) cc_final: 0.1085 (tmt) REVERT: K 49 LYS cc_start: 0.7655 (ttpp) cc_final: 0.7251 (ttmm) REVERT: K 63 GLU cc_start: 0.7938 (mt-10) cc_final: 0.7604 (mt-10) REVERT: K 67 LEU cc_start: 0.8585 (tp) cc_final: 0.8243 (mp) REVERT: K 69 GLU cc_start: 0.7456 (mm-30) cc_final: 0.7123 (mm-30) REVERT: K 77 ILE cc_start: 0.8775 (mt) cc_final: 0.8468 (pp) REVERT: K 78 LEU cc_start: 0.8184 (mt) cc_final: 0.7719 (mp) REVERT: K 107 MET cc_start: 0.6028 (mmm) cc_final: 0.5218 (mmm) REVERT: K 109 ARG cc_start: 0.6793 (mtp85) cc_final: 0.6023 (mtp85) REVERT: K 111 GLU cc_start: 0.7279 (mt-10) cc_final: 0.6843 (mt-10) REVERT: K 115 TYR cc_start: 0.8546 (t80) cc_final: 0.8129 (t80) REVERT: K 136 GLU cc_start: 0.7780 (tm-30) cc_final: 0.7241 (tm-30) REVERT: K 141 LEU cc_start: 0.8513 (OUTLIER) cc_final: 0.8256 (mp) REVERT: K 152 LYS cc_start: 0.6288 (OUTLIER) cc_final: 0.5714 (mtmt) REVERT: K 171 PHE cc_start: 0.6977 (m-10) cc_final: 0.6649 (m-10) REVERT: K 213 MET cc_start: 0.7335 (mmm) cc_final: 0.6773 (mmm) REVERT: K 232 HIS cc_start: 0.6953 (t-90) cc_final: 0.6364 (t-90) REVERT: K 236 MET cc_start: 0.7968 (tmm) cc_final: 0.7540 (tmm) REVERT: K 238 MET cc_start: 0.7824 (ttp) cc_final: 0.7562 (ttp) REVERT: K 253 GLU cc_start: 0.8604 (pt0) cc_final: 0.8370 (pm20) REVERT: K 269 LEU cc_start: 0.7964 (OUTLIER) cc_final: 0.7479 (tm) REVERT: K 277 TYR cc_start: 0.6868 (OUTLIER) cc_final: 0.5989 (t80) REVERT: K 320 TYR cc_start: 0.7737 (m-80) cc_final: 0.6514 (m-10) REVERT: K 335 ARG cc_start: 0.8138 (mtp180) cc_final: 0.7668 (mmp-170) REVERT: K 355 TYR cc_start: 0.7577 (m-80) cc_final: 0.7260 (m-80) REVERT: K 360 LYS cc_start: 0.7147 (mtpt) cc_final: 0.6828 (mtpt) REVERT: K 374 THR cc_start: 0.8346 (p) cc_final: 0.8115 (t) REVERT: P 12 GLU cc_start: 0.8558 (mm-30) cc_final: 0.8041 (mm-30) REVERT: P 52 MET cc_start: 0.8152 (mmt) cc_final: 0.7681 (mmm) REVERT: P 69 PHE cc_start: 0.7790 (t80) cc_final: 0.7256 (t80) REVERT: P 84 GLU cc_start: 0.8695 (mt-10) cc_final: 0.8145 (mt-10) REVERT: P 88 GLU cc_start: 0.8162 (mm-30) cc_final: 0.7461 (tp30) REVERT: P 126 ILE cc_start: 0.5331 (pt) cc_final: 0.5071 (mt) REVERT: O 33 VAL cc_start: 0.7670 (OUTLIER) cc_final: 0.6967 (p) REVERT: O 50 VAL cc_start: 0.7250 (t) cc_final: 0.6804 (m) REVERT: O 67 LEU cc_start: 0.8235 (OUTLIER) cc_final: 0.8012 (mm) REVERT: O 109 ARG cc_start: 0.7630 (mtp85) cc_final: 0.7297 (mtp85) REVERT: O 113 PHE cc_start: 0.5802 (t80) cc_final: 0.5548 (t80) REVERT: O 115 TYR cc_start: 0.6548 (t80) cc_final: 0.6338 (t80) REVERT: O 138 ILE cc_start: 0.7714 (mp) cc_final: 0.7064 (tt) REVERT: O 152 LYS cc_start: 0.4891 (OUTLIER) cc_final: 0.4551 (mmtp) REVERT: O 165 LYS cc_start: 0.7121 (mmtp) cc_final: 0.6330 (mmmm) REVERT: O 212 ASP cc_start: 0.8111 (m-30) cc_final: 0.7815 (m-30) REVERT: O 220 MET cc_start: 0.7670 (mtt) cc_final: 0.7115 (mtt) REVERT: O 232 HIS cc_start: 0.7293 (t-90) cc_final: 0.6276 (t-90) REVERT: O 237 LEU cc_start: 0.8180 (OUTLIER) cc_final: 0.7730 (mp) REVERT: O 238 MET cc_start: 0.7980 (OUTLIER) cc_final: 0.7376 (mtp) REVERT: O 249 PHE cc_start: 0.5935 (m-80) cc_final: 0.5312 (m-10) REVERT: O 253 GLU cc_start: 0.8124 (pt0) cc_final: 0.7545 (pm20) REVERT: O 323 ARG cc_start: 0.8705 (tpm170) cc_final: 0.7994 (tpm170) REVERT: O 350 TYR cc_start: 0.6611 (m-80) cc_final: 0.6073 (m-80) outliers start: 477 outliers final: 282 residues processed: 2212 average time/residue: 1.4679 time to fit residues: 4455.0820 Evaluate side-chains 2245 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 1885 time to evaluate : 6.893 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 THR Chi-restraints excluded: chain B residue 105 ASP Chi-restraints excluded: chain B residue 234 LEU Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 249 ILE Chi-restraints excluded: chain B residue 273 ASN Chi-restraints excluded: chain B residue 291 ASN Chi-restraints excluded: chain B residue 292 THR Chi-restraints excluded: chain B residue 377 VAL Chi-restraints excluded: chain B residue 449 ILE Chi-restraints excluded: chain B residue 458 LEU Chi-restraints excluded: chain B residue 460 SER Chi-restraints excluded: chain B residue 493 LEU Chi-restraints excluded: chain B residue 505 ARG Chi-restraints excluded: chain B residue 519 THR Chi-restraints excluded: chain B residue 535 VAL Chi-restraints excluded: chain B residue 565 ILE Chi-restraints excluded: chain B residue 593 LEU Chi-restraints excluded: chain B residue 594 LEU Chi-restraints excluded: chain B residue 634 ILE Chi-restraints excluded: chain B residue 641 LEU Chi-restraints excluded: chain B residue 646 ILE Chi-restraints excluded: chain B residue 664 VAL Chi-restraints excluded: chain B residue 669 ASP Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 757 THR Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 777 LYS Chi-restraints excluded: chain B residue 811 THR Chi-restraints excluded: chain B residue 861 ILE Chi-restraints excluded: chain B residue 872 LEU Chi-restraints excluded: chain B residue 880 ILE Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 963 LEU Chi-restraints excluded: chain B residue 997 GLN Chi-restraints excluded: chain B residue 999 VAL Chi-restraints excluded: chain B residue 1016 LEU Chi-restraints excluded: chain B residue 1052 THR Chi-restraints excluded: chain B residue 1057 THR Chi-restraints excluded: chain B residue 1082 VAL Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 57 LEU Chi-restraints excluded: chain M residue 69 GLU Chi-restraints excluded: chain M residue 97 ASP Chi-restraints excluded: chain M residue 105 SER Chi-restraints excluded: chain M residue 140 VAL Chi-restraints excluded: chain M residue 307 ASP Chi-restraints excluded: chain M residue 347 GLN Chi-restraints excluded: chain M residue 375 VAL Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 390 VAL Chi-restraints excluded: chain M residue 488 CYS Chi-restraints excluded: chain M residue 521 THR Chi-restraints excluded: chain M residue 534 LEU Chi-restraints excluded: chain M residue 557 THR Chi-restraints excluded: chain M residue 563 THR Chi-restraints excluded: chain M residue 577 SER Chi-restraints excluded: chain M residue 588 LYS Chi-restraints excluded: chain M residue 604 LEU Chi-restraints excluded: chain M residue 608 LEU Chi-restraints excluded: chain M residue 837 VAL Chi-restraints excluded: chain M residue 841 ASP Chi-restraints excluded: chain M residue 842 GLU Chi-restraints excluded: chain M residue 848 LEU Chi-restraints excluded: chain M residue 855 THR Chi-restraints excluded: chain M residue 916 PHE Chi-restraints excluded: chain M residue 923 ILE Chi-restraints excluded: chain M residue 933 HIS Chi-restraints excluded: chain M residue 947 MET Chi-restraints excluded: chain M residue 1115 LEU Chi-restraints excluded: chain M residue 1118 VAL Chi-restraints excluded: chain M residue 1141 GLU Chi-restraints excluded: chain M residue 1199 THR Chi-restraints excluded: chain M residue 1211 VAL Chi-restraints excluded: chain A residue 6 ASN Chi-restraints excluded: chain A residue 20 GLN Chi-restraints excluded: chain A residue 71 LYS Chi-restraints excluded: chain A residue 94 ARG Chi-restraints excluded: chain A residue 95 GLN Chi-restraints excluded: chain A residue 115 LYS Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 151 SER Chi-restraints excluded: chain A residue 156 ILE Chi-restraints excluded: chain A residue 162 VAL Chi-restraints excluded: chain A residue 178 THR Chi-restraints excluded: chain A residue 214 GLU Chi-restraints excluded: chain A residue 220 VAL Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 263 VAL Chi-restraints excluded: chain A residue 283 ILE Chi-restraints excluded: chain A residue 330 LEU Chi-restraints excluded: chain A residue 335 PHE Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 418 LEU Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 451 ILE Chi-restraints excluded: chain A residue 492 MET Chi-restraints excluded: chain A residue 609 THR Chi-restraints excluded: chain A residue 666 HIS Chi-restraints excluded: chain A residue 849 SER Chi-restraints excluded: chain A residue 888 MET Chi-restraints excluded: chain A residue 903 MET Chi-restraints excluded: chain A residue 915 MET Chi-restraints excluded: chain A residue 1091 VAL Chi-restraints excluded: chain A residue 1118 VAL Chi-restraints excluded: chain N residue 61 LEU Chi-restraints excluded: chain N residue 220 VAL Chi-restraints excluded: chain N residue 312 LEU Chi-restraints excluded: chain N residue 331 LYS Chi-restraints excluded: chain N residue 392 LEU Chi-restraints excluded: chain N residue 417 VAL Chi-restraints excluded: chain N residue 462 LYS Chi-restraints excluded: chain N residue 467 VAL Chi-restraints excluded: chain N residue 480 SER Chi-restraints excluded: chain N residue 489 LEU Chi-restraints excluded: chain N residue 499 LEU Chi-restraints excluded: chain N residue 505 ARG Chi-restraints excluded: chain N residue 572 THR Chi-restraints excluded: chain N residue 573 VAL Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 626 ILE Chi-restraints excluded: chain N residue 634 ILE Chi-restraints excluded: chain N residue 660 ILE Chi-restraints excluded: chain N residue 665 VAL Chi-restraints excluded: chain N residue 740 GLN Chi-restraints excluded: chain N residue 757 THR Chi-restraints excluded: chain N residue 761 THR Chi-restraints excluded: chain N residue 793 SER Chi-restraints excluded: chain N residue 866 GLU Chi-restraints excluded: chain N residue 873 LYS Chi-restraints excluded: chain N residue 875 ARG Chi-restraints excluded: chain N residue 915 LEU Chi-restraints excluded: chain N residue 943 ASP Chi-restraints excluded: chain N residue 947 GLN Chi-restraints excluded: chain N residue 957 ILE Chi-restraints excluded: chain N residue 958 VAL Chi-restraints excluded: chain N residue 973 THR Chi-restraints excluded: chain N residue 986 THR Chi-restraints excluded: chain N residue 1029 LYS Chi-restraints excluded: chain N residue 1057 THR Chi-restraints excluded: chain N residue 1092 ILE Chi-restraints excluded: chain J residue 175 VAL Chi-restraints excluded: chain J residue 196 THR Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 229 ASN Chi-restraints excluded: chain J residue 282 LEU Chi-restraints excluded: chain J residue 310 GLU Chi-restraints excluded: chain J residue 327 LYS Chi-restraints excluded: chain J residue 331 LYS Chi-restraints excluded: chain J residue 334 LEU Chi-restraints excluded: chain J residue 357 LEU Chi-restraints excluded: chain J residue 399 THR Chi-restraints excluded: chain J residue 477 ARG Chi-restraints excluded: chain J residue 512 THR Chi-restraints excluded: chain J residue 543 ILE Chi-restraints excluded: chain J residue 557 ILE Chi-restraints excluded: chain J residue 573 VAL Chi-restraints excluded: chain J residue 665 VAL Chi-restraints excluded: chain J residue 747 LEU Chi-restraints excluded: chain J residue 757 THR Chi-restraints excluded: chain J residue 776 GLN Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 791 LYS Chi-restraints excluded: chain J residue 804 LEU Chi-restraints excluded: chain J residue 818 GLU Chi-restraints excluded: chain J residue 848 VAL Chi-restraints excluded: chain J residue 855 ILE Chi-restraints excluded: chain J residue 880 ILE Chi-restraints excluded: chain J residue 898 ASP Chi-restraints excluded: chain J residue 929 GLN Chi-restraints excluded: chain J residue 939 THR Chi-restraints excluded: chain J residue 957 ILE Chi-restraints excluded: chain J residue 972 MET Chi-restraints excluded: chain J residue 998 ILE Chi-restraints excluded: chain J residue 1030 GLU Chi-restraints excluded: chain J residue 1066 CYS Chi-restraints excluded: chain J residue 1067 SER Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain I residue 92 MET Chi-restraints excluded: chain I residue 93 ILE Chi-restraints excluded: chain I residue 97 ASP Chi-restraints excluded: chain I residue 125 VAL Chi-restraints excluded: chain I residue 135 LEU Chi-restraints excluded: chain I residue 151 SER Chi-restraints excluded: chain I residue 230 VAL Chi-restraints excluded: chain I residue 270 VAL Chi-restraints excluded: chain I residue 282 GLU Chi-restraints excluded: chain I residue 283 ILE Chi-restraints excluded: chain I residue 303 THR Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 375 VAL Chi-restraints excluded: chain I residue 390 VAL Chi-restraints excluded: chain I residue 501 HIS Chi-restraints excluded: chain I residue 527 GLN Chi-restraints excluded: chain I residue 562 ILE Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 667 LEU Chi-restraints excluded: chain I residue 809 LEU Chi-restraints excluded: chain I residue 816 LYS Chi-restraints excluded: chain I residue 858 LEU Chi-restraints excluded: chain I residue 895 GLN Chi-restraints excluded: chain I residue 916 PHE Chi-restraints excluded: chain I residue 1100 MET Chi-restraints excluded: chain I residue 1141 GLU Chi-restraints excluded: chain I residue 1160 ASP Chi-restraints excluded: chain F residue 64 GLN Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 104 ILE Chi-restraints excluded: chain F residue 130 MET Chi-restraints excluded: chain F residue 170 LEU Chi-restraints excluded: chain F residue 172 ILE Chi-restraints excluded: chain F residue 220 VAL Chi-restraints excluded: chain F residue 265 ILE Chi-restraints excluded: chain F residue 297 LEU Chi-restraints excluded: chain F residue 318 ASP Chi-restraints excluded: chain F residue 324 LEU Chi-restraints excluded: chain F residue 367 ILE Chi-restraints excluded: chain F residue 452 LYS Chi-restraints excluded: chain F residue 458 LEU Chi-restraints excluded: chain F residue 471 VAL Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain F residue 474 LYS Chi-restraints excluded: chain F residue 479 VAL Chi-restraints excluded: chain F residue 480 SER Chi-restraints excluded: chain F residue 495 VAL Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 517 THR Chi-restraints excluded: chain F residue 526 ILE Chi-restraints excluded: chain F residue 539 LEU Chi-restraints excluded: chain F residue 591 VAL Chi-restraints excluded: chain F residue 593 LEU Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 681 GLU Chi-restraints excluded: chain F residue 743 LEU Chi-restraints excluded: chain F residue 751 GLU Chi-restraints excluded: chain F residue 842 HIS Chi-restraints excluded: chain F residue 880 ILE Chi-restraints excluded: chain F residue 884 GLU Chi-restraints excluded: chain F residue 887 LEU Chi-restraints excluded: chain F residue 903 SER Chi-restraints excluded: chain F residue 910 LEU Chi-restraints excluded: chain F residue 914 ILE Chi-restraints excluded: chain F residue 926 ASN Chi-restraints excluded: chain F residue 951 ARG Chi-restraints excluded: chain F residue 973 THR Chi-restraints excluded: chain F residue 982 LEU Chi-restraints excluded: chain F residue 989 ASN Chi-restraints excluded: chain F residue 1054 PHE Chi-restraints excluded: chain F residue 1091 LEU Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 29 VAL Chi-restraints excluded: chain E residue 63 LYS Chi-restraints excluded: chain E residue 71 LYS Chi-restraints excluded: chain E residue 89 LEU Chi-restraints excluded: chain E residue 133 LEU Chi-restraints excluded: chain E residue 151 SER Chi-restraints excluded: chain E residue 156 ILE Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain E residue 248 ARG Chi-restraints excluded: chain E residue 260 LEU Chi-restraints excluded: chain E residue 262 VAL Chi-restraints excluded: chain E residue 270 VAL Chi-restraints excluded: chain E residue 280 LYS Chi-restraints excluded: chain E residue 284 ILE Chi-restraints excluded: chain E residue 334 TYR Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 390 VAL Chi-restraints excluded: chain E residue 400 HIS Chi-restraints excluded: chain E residue 411 SER Chi-restraints excluded: chain E residue 460 ILE Chi-restraints excluded: chain E residue 483 TYR Chi-restraints excluded: chain E residue 551 CYS Chi-restraints excluded: chain E residue 590 GLN Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 610 THR Chi-restraints excluded: chain E residue 614 THR Chi-restraints excluded: chain E residue 893 LEU Chi-restraints excluded: chain E residue 903 MET Chi-restraints excluded: chain E residue 915 MET Chi-restraints excluded: chain E residue 933 HIS Chi-restraints excluded: chain E residue 954 MET Chi-restraints excluded: chain E residue 1105 ILE Chi-restraints excluded: chain E residue 1118 VAL Chi-restraints excluded: chain E residue 1149 ILE Chi-restraints excluded: chain E residue 1201 THR Chi-restraints excluded: chain D residue 19 LEU Chi-restraints excluded: chain D residue 28 ILE Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 52 MET Chi-restraints excluded: chain D residue 72 MET Chi-restraints excluded: chain D residue 145 MET Chi-restraints excluded: chain C residue 15 ASP Chi-restraints excluded: chain C residue 33 VAL Chi-restraints excluded: chain C residue 77 ILE Chi-restraints excluded: chain C residue 141 LEU Chi-restraints excluded: chain C residue 238 MET Chi-restraints excluded: chain C residue 260 THR Chi-restraints excluded: chain C residue 277 TYR Chi-restraints excluded: chain C residue 278 THR Chi-restraints excluded: chain C residue 340 LEU Chi-restraints excluded: chain H residue 37 MET Chi-restraints excluded: chain H residue 70 LEU Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 38 ILE Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 99 PHE Chi-restraints excluded: chain G residue 105 ASP Chi-restraints excluded: chain G residue 107 MET Chi-restraints excluded: chain G residue 141 LEU Chi-restraints excluded: chain G residue 162 MET Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 196 ILE Chi-restraints excluded: chain G residue 238 MET Chi-restraints excluded: chain G residue 340 LEU Chi-restraints excluded: chain G residue 367 ARG Chi-restraints excluded: chain L residue 8 GLU Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 71 THR Chi-restraints excluded: chain L residue 73 MET Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain K residue 75 VAL Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain K residue 88 ILE Chi-restraints excluded: chain K residue 116 LEU Chi-restraints excluded: chain K residue 123 SER Chi-restraints excluded: chain K residue 129 LYS Chi-restraints excluded: chain K residue 134 LEU Chi-restraints excluded: chain K residue 141 LEU Chi-restraints excluded: chain K residue 152 LYS Chi-restraints excluded: chain K residue 175 LEU Chi-restraints excluded: chain K residue 220 MET Chi-restraints excluded: chain K residue 227 SER Chi-restraints excluded: chain K residue 264 LEU Chi-restraints excluded: chain K residue 269 LEU Chi-restraints excluded: chain K residue 271 VAL Chi-restraints excluded: chain K residue 277 TYR Chi-restraints excluded: chain K residue 332 ILE Chi-restraints excluded: chain K residue 347 ILE Chi-restraints excluded: chain P residue 19 LEU Chi-restraints excluded: chain O residue 25 ILE Chi-restraints excluded: chain O residue 33 VAL Chi-restraints excluded: chain O residue 67 LEU Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 152 LYS Chi-restraints excluded: chain O residue 164 ILE Chi-restraints excluded: chain O residue 181 LEU Chi-restraints excluded: chain O residue 223 LEU Chi-restraints excluded: chain O residue 237 LEU Chi-restraints excluded: chain O residue 238 MET Chi-restraints excluded: chain O residue 260 THR Chi-restraints excluded: chain O residue 264 LEU Chi-restraints excluded: chain O residue 290 GLN Chi-restraints excluded: chain O residue 326 LYS Chi-restraints excluded: chain O residue 374 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 601 optimal weight: 0.6980 chunk 387 optimal weight: 0.5980 chunk 580 optimal weight: 0.9990 chunk 292 optimal weight: 1.9990 chunk 190 optimal weight: 0.9980 chunk 188 optimal weight: 0.6980 chunk 617 optimal weight: 0.9990 chunk 661 optimal weight: 3.9990 chunk 480 optimal weight: 1.9990 chunk 90 optimal weight: 1.9990 chunk 763 optimal weight: 0.9990 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 51 HIS ** B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 496 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 532 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1056 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 90 HIS M 386 ASN ** M 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 163 ASN ** A 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 243 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 853 HIS ** A 895 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 422 ASN N 423 ASN N 544 ASN ** N 600 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 612 HIS ** N 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 817 HIS ** N 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 863 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 997 GLN ** J 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 532 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 544 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 856 HIS ** J 864 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 929 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 935 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 947 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 966 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1036 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 163 ASN ** I 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 489 ASN ** I 523 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 529 GLN ** I 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1073 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 273 ASN ** F 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 384 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 478 ASN ** F 740 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 579 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 956 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6885 moved from start: 0.3200 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.061 83144 Z= 0.249 Angle : 0.755 39.651 112548 Z= 0.355 Chirality : 0.044 0.388 12504 Planarity : 0.005 0.084 14528 Dihedral : 5.400 59.520 11181 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 19.47 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.04 % Favored : 96.95 % Rotamer: Outliers : 4.98 % Allowed : 30.36 % Favored : 64.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.16 (0.08), residues: 10068 helix: 0.25 (0.07), residues: 5180 sheet: -0.66 (0.26), residues: 356 loop : -0.33 (0.09), residues: 4532 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.044 0.002 TRP A 402 HIS 0.009 0.001 HIS N 765 PHE 0.033 0.002 PHE A 335 TYR 0.036 0.002 TYR F 53 ARG 0.018 0.001 ARG M 472 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2373 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 446 poor density : 1927 time to evaluate : 7.035 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 54 ARG cc_start: 0.7167 (mtp85) cc_final: 0.6893 (mpp80) REVERT: B 105 ASP cc_start: 0.5966 (OUTLIER) cc_final: 0.5332 (t0) REVERT: B 108 LYS cc_start: 0.7703 (mttp) cc_final: 0.7286 (mtmm) REVERT: B 138 GLN cc_start: 0.6961 (OUTLIER) cc_final: 0.6668 (pp30) REVERT: B 262 TRP cc_start: 0.8197 (p90) cc_final: 0.7744 (p90) REVERT: B 286 GLU cc_start: 0.6714 (tm-30) cc_final: 0.6064 (tm-30) REVERT: B 290 HIS cc_start: 0.7607 (m170) cc_final: 0.7391 (m170) REVERT: B 310 GLU cc_start: 0.7487 (tp30) cc_final: 0.7129 (tp30) REVERT: B 354 GLU cc_start: 0.6488 (tt0) cc_final: 0.5369 (tp30) REVERT: B 372 MET cc_start: 0.8117 (tpp) cc_final: 0.7908 (mpp) REVERT: B 443 TRP cc_start: 0.7199 (t60) cc_final: 0.6656 (t60) REVERT: B 493 LEU cc_start: 0.7920 (OUTLIER) cc_final: 0.7686 (tp) REVERT: B 505 ARG cc_start: 0.7423 (OUTLIER) cc_final: 0.7064 (ttt90) REVERT: B 634 ILE cc_start: 0.8365 (OUTLIER) cc_final: 0.8130 (pt) REVERT: B 664 VAL cc_start: 0.8456 (OUTLIER) cc_final: 0.8253 (m) REVERT: B 732 ASN cc_start: 0.6075 (OUTLIER) cc_final: 0.5585 (m110) REVERT: B 748 LEU cc_start: 0.6627 (OUTLIER) cc_final: 0.6089 (mm) REVERT: B 777 LYS cc_start: 0.7696 (OUTLIER) cc_final: 0.7252 (tptp) REVERT: B 792 PHE cc_start: 0.7185 (t80) cc_final: 0.6413 (t80) REVERT: B 800 ILE cc_start: 0.8580 (mt) cc_final: 0.8328 (mm) REVERT: B 820 GLU cc_start: 0.6776 (mp0) cc_final: 0.6447 (mp0) REVERT: B 838 LYS cc_start: 0.7944 (mptt) cc_final: 0.7526 (mppt) REVERT: B 850 GLN cc_start: 0.8037 (pt0) cc_final: 0.7680 (mp10) REVERT: B 874 ILE cc_start: 0.8585 (mm) cc_final: 0.8116 (pp) REVERT: B 878 TRP cc_start: 0.7004 (m-90) cc_final: 0.6776 (m-90) REVERT: B 880 ILE cc_start: 0.8544 (OUTLIER) cc_final: 0.8300 (tp) REVERT: B 902 LEU cc_start: 0.8050 (tp) cc_final: 0.7534 (tp) REVERT: B 903 SER cc_start: 0.7802 (OUTLIER) cc_final: 0.7273 (m) REVERT: B 906 GLU cc_start: 0.7090 (mt-10) cc_final: 0.6655 (mt-10) REVERT: B 908 LYS cc_start: 0.8577 (tttp) cc_final: 0.8337 (tttm) REVERT: B 910 LEU cc_start: 0.8694 (tp) cc_final: 0.8225 (tp) REVERT: B 934 LEU cc_start: 0.8438 (tp) cc_final: 0.8033 (tm) REVERT: B 950 GLU cc_start: 0.7179 (mm-30) cc_final: 0.6805 (mm-30) REVERT: B 987 LEU cc_start: 0.8391 (pp) cc_final: 0.8183 (pp) REVERT: B 1029 LYS cc_start: 0.8571 (tppt) cc_final: 0.7838 (tppt) REVERT: B 1033 ASN cc_start: 0.7436 (m110) cc_final: 0.6904 (m-40) REVERT: B 1034 GLU cc_start: 0.7376 (tp30) cc_final: 0.7019 (tp30) REVERT: B 1051 MET cc_start: 0.6993 (mtp) cc_final: 0.6670 (mtp) REVERT: B 1055 TYR cc_start: 0.7104 (m-80) cc_final: 0.6617 (m-80) REVERT: B 1062 LYS cc_start: 0.7946 (tmmt) cc_final: 0.7674 (tmmt) REVERT: M 38 ASP cc_start: 0.7056 (m-30) cc_final: 0.6819 (m-30) REVERT: M 66 ASP cc_start: 0.6880 (p0) cc_final: 0.6493 (p0) REVERT: M 322 GLU cc_start: 0.7507 (tt0) cc_final: 0.7187 (tt0) REVERT: M 328 TRP cc_start: 0.8310 (m-10) cc_final: 0.7827 (m100) REVERT: M 385 GLN cc_start: 0.7641 (mp10) cc_final: 0.7311 (mm-40) REVERT: M 386 ASN cc_start: 0.7785 (t0) cc_final: 0.7309 (t0) REVERT: M 492 MET cc_start: 0.8369 (mtp) cc_final: 0.8050 (mtm) REVERT: M 541 GLU cc_start: 0.7713 (tp30) cc_final: 0.7379 (tp30) REVERT: M 828 TYR cc_start: 0.7570 (t80) cc_final: 0.7350 (t80) REVERT: M 841 ASP cc_start: 0.6257 (OUTLIER) cc_final: 0.5576 (p0) REVERT: M 842 GLU cc_start: 0.6650 (OUTLIER) cc_final: 0.5835 (pm20) REVERT: M 915 MET cc_start: 0.6421 (mtp) cc_final: 0.6169 (mtp) REVERT: M 925 GLN cc_start: 0.7526 (OUTLIER) cc_final: 0.7320 (mm-40) REVERT: M 1090 PHE cc_start: 0.7147 (m-80) cc_final: 0.6753 (m-80) REVERT: M 1112 GLU cc_start: 0.7742 (mt-10) cc_final: 0.7167 (mt-10) REVERT: M 1179 ASP cc_start: 0.7871 (t70) cc_final: 0.7616 (t0) REVERT: A 12 ASP cc_start: 0.5861 (m-30) cc_final: 0.5456 (m-30) REVERT: A 16 ARG cc_start: 0.6983 (mtt180) cc_final: 0.6769 (mtt180) REVERT: A 39 GLN cc_start: 0.7539 (tp-100) cc_final: 0.7096 (tp40) REVERT: A 49 TYR cc_start: 0.7203 (m-80) cc_final: 0.6662 (m-80) REVERT: A 78 GLU cc_start: 0.7596 (mt-10) cc_final: 0.7275 (mt-10) REVERT: A 94 ARG cc_start: 0.7048 (OUTLIER) cc_final: 0.6708 (mtp85) REVERT: A 115 LYS cc_start: 0.7748 (OUTLIER) cc_final: 0.7282 (ptpt) REVERT: A 161 GLU cc_start: 0.7164 (mp0) cc_final: 0.6580 (mp0) REVERT: A 181 PHE cc_start: 0.7027 (m-80) cc_final: 0.6569 (m-80) REVERT: A 198 ASN cc_start: 0.7562 (t0) cc_final: 0.7158 (t0) REVERT: A 220 VAL cc_start: 0.8546 (OUTLIER) cc_final: 0.8202 (t) REVERT: A 236 GLN cc_start: 0.7526 (mm-40) cc_final: 0.6996 (mm-40) REVERT: A 237 HIS cc_start: 0.7340 (m-70) cc_final: 0.6931 (m-70) REVERT: A 253 LYS cc_start: 0.8554 (mmtm) cc_final: 0.8328 (mmtm) REVERT: A 262 VAL cc_start: 0.7581 (t) cc_final: 0.7232 (m) REVERT: A 277 GLU cc_start: 0.7542 (tp30) cc_final: 0.7315 (tp30) REVERT: A 284 ILE cc_start: 0.7568 (mm) cc_final: 0.7108 (tp) REVERT: A 322 GLU cc_start: 0.6688 (pp20) cc_final: 0.6469 (pt0) REVERT: A 336 ILE cc_start: 0.8287 (pp) cc_final: 0.8023 (pp) REVERT: A 349 GLN cc_start: 0.7856 (pt0) cc_final: 0.7395 (pm20) REVERT: A 352 LYS cc_start: 0.8257 (ttpp) cc_final: 0.7758 (ttpp) REVERT: A 353 GLU cc_start: 0.7521 (OUTLIER) cc_final: 0.7146 (mp0) REVERT: A 368 LEU cc_start: 0.7363 (OUTLIER) cc_final: 0.6850 (pp) REVERT: A 388 HIS cc_start: 0.6952 (m-70) cc_final: 0.6454 (m-70) REVERT: A 401 MET cc_start: 0.5481 (pmm) cc_final: 0.4771 (pmm) REVERT: A 429 ARG cc_start: 0.7646 (ptt-90) cc_final: 0.7290 (ptt-90) REVERT: A 492 MET cc_start: 0.6797 (OUTLIER) cc_final: 0.6262 (tpt) REVERT: A 511 TYR cc_start: 0.7415 (m-10) cc_final: 0.7090 (m-10) REVERT: A 551 CYS cc_start: 0.7364 (t) cc_final: 0.6946 (t) REVERT: A 589 MET cc_start: 0.7921 (mtm) cc_final: 0.7486 (mtm) REVERT: A 594 PHE cc_start: 0.6304 (t80) cc_final: 0.5802 (t80) REVERT: A 612 CYS cc_start: 0.6648 (t) cc_final: 0.6400 (t) REVERT: A 619 MET cc_start: 0.6774 (mmm) cc_final: 0.6227 (mmm) REVERT: A 662 ARG cc_start: 0.7580 (mmm160) cc_final: 0.7017 (mmm160) REVERT: A 822 HIS cc_start: 0.7306 (t-90) cc_final: 0.6875 (t-90) REVERT: A 888 MET cc_start: 0.6459 (OUTLIER) cc_final: 0.6172 (tmm) REVERT: A 905 MET cc_start: 0.8373 (ptp) cc_final: 0.8021 (pmm) REVERT: N 311 VAL cc_start: 0.8543 (t) cc_final: 0.8225 (p) REVERT: N 312 LEU cc_start: 0.8281 (OUTLIER) cc_final: 0.7913 (tt) REVERT: N 313 PHE cc_start: 0.8313 (t80) cc_final: 0.7868 (t80) REVERT: N 358 PHE cc_start: 0.8477 (m-10) cc_final: 0.7946 (m-10) REVERT: N 387 GLU cc_start: 0.7690 (tt0) cc_final: 0.7477 (tt0) REVERT: N 480 SER cc_start: 0.7013 (OUTLIER) cc_final: 0.6015 (t) REVERT: N 499 LEU cc_start: 0.8028 (OUTLIER) cc_final: 0.7820 (mp) REVERT: N 505 ARG cc_start: 0.7506 (OUTLIER) cc_final: 0.7188 (ttp-170) REVERT: N 511 ASN cc_start: 0.7850 (t0) cc_final: 0.7634 (t0) REVERT: N 540 GLN cc_start: 0.7801 (mp-120) cc_final: 0.7596 (mm110) REVERT: N 634 ILE cc_start: 0.7183 (OUTLIER) cc_final: 0.6949 (tt) REVERT: N 660 ILE cc_start: 0.8365 (OUTLIER) cc_final: 0.7992 (mt) REVERT: N 772 ARG cc_start: 0.7391 (tpt170) cc_final: 0.7053 (tpt170) REVERT: N 776 GLN cc_start: 0.8041 (tm-30) cc_final: 0.7411 (tm-30) REVERT: N 820 GLU cc_start: 0.7052 (mp0) cc_final: 0.6341 (mp0) REVERT: N 831 ILE cc_start: 0.7902 (mm) cc_final: 0.7408 (tp) REVERT: N 834 ILE cc_start: 0.7414 (mt) cc_final: 0.6978 (pt) REVERT: N 844 GLU cc_start: 0.7384 (mp0) cc_final: 0.6890 (pm20) REVERT: N 866 GLU cc_start: 0.7248 (OUTLIER) cc_final: 0.6860 (mp0) REVERT: N 888 GLN cc_start: 0.7585 (mm-40) cc_final: 0.7268 (mm-40) REVERT: N 898 ASP cc_start: 0.7133 (m-30) cc_final: 0.6867 (t70) REVERT: N 927 ARG cc_start: 0.7045 (ttm170) cc_final: 0.6761 (ttp-110) REVERT: N 947 GLN cc_start: 0.8357 (OUTLIER) cc_final: 0.7837 (mp10) REVERT: N 1008 ILE cc_start: 0.8530 (mm) cc_final: 0.8224 (mp) REVERT: N 1029 LYS cc_start: 0.8178 (OUTLIER) cc_final: 0.7909 (ttmm) REVERT: N 1034 GLU cc_start: 0.7230 (mm-30) cc_final: 0.6918 (mm-30) REVERT: J 148 CYS cc_start: 0.7225 (p) cc_final: 0.6799 (t) REVERT: J 331 LYS cc_start: 0.8093 (OUTLIER) cc_final: 0.7802 (mtpt) REVERT: J 386 GLN cc_start: 0.7883 (tp40) cc_final: 0.7608 (mm-40) REVERT: J 388 TYR cc_start: 0.8351 (m-80) cc_final: 0.6955 (m-80) REVERT: J 456 ASP cc_start: 0.7487 (t0) cc_final: 0.6816 (t0) REVERT: J 536 LYS cc_start: 0.8572 (OUTLIER) cc_final: 0.8154 (ttpp) REVERT: J 777 LYS cc_start: 0.7865 (mmmm) cc_final: 0.7621 (mmmm) REVERT: J 791 LYS cc_start: 0.6250 (OUTLIER) cc_final: 0.5853 (tptp) REVERT: J 818 GLU cc_start: 0.5086 (OUTLIER) cc_final: 0.4808 (pt0) REVERT: J 849 ILE cc_start: 0.8466 (tp) cc_final: 0.8225 (tp) REVERT: J 851 GLN cc_start: 0.7652 (mm-40) cc_final: 0.7216 (mt0) REVERT: J 875 ARG cc_start: 0.7458 (mtm180) cc_final: 0.6754 (mtm110) REVERT: J 878 TRP cc_start: 0.6758 (m-90) cc_final: 0.6336 (m-90) REVERT: J 884 GLU cc_start: 0.7064 (tt0) cc_final: 0.6761 (tt0) REVERT: J 909 GLN cc_start: 0.7835 (mm-40) cc_final: 0.7476 (tp40) REVERT: J 914 ILE cc_start: 0.8302 (tt) cc_final: 0.8044 (pt) REVERT: J 923 CYS cc_start: 0.7903 (t) cc_final: 0.7669 (t) REVERT: J 977 MET cc_start: 0.6882 (mpp) cc_final: 0.6665 (mpp) REVERT: J 983 VAL cc_start: 0.7868 (p) cc_final: 0.7648 (m) REVERT: J 998 ILE cc_start: 0.8631 (OUTLIER) cc_final: 0.8232 (tp) REVERT: J 1001 GLU cc_start: 0.7377 (mt-10) cc_final: 0.7048 (pt0) REVERT: J 1021 LYS cc_start: 0.7629 (mtmt) cc_final: 0.7410 (mtmt) REVERT: J 1026 ARG cc_start: 0.7583 (ttm-80) cc_final: 0.6977 (mtp85) REVERT: J 1027 LEU cc_start: 0.7982 (mt) cc_final: 0.7696 (mt) REVERT: J 1030 GLU cc_start: 0.7098 (OUTLIER) cc_final: 0.6710 (pp20) REVERT: J 1056 ASN cc_start: 0.7538 (m-40) cc_final: 0.7204 (p0) REVERT: J 1069 LEU cc_start: 0.8593 (mt) cc_final: 0.8379 (mp) REVERT: J 1071 LYS cc_start: 0.8236 (ttmm) cc_final: 0.7988 (ptmm) REVERT: I 226 SER cc_start: 0.8302 (m) cc_final: 0.8079 (t) REVERT: I 254 GLU cc_start: 0.7452 (pt0) cc_final: 0.7134 (pm20) REVERT: I 283 ILE cc_start: 0.8059 (OUTLIER) cc_final: 0.7833 (mt) REVERT: I 344 ASN cc_start: 0.8121 (t0) cc_final: 0.7269 (t0) REVERT: I 346 GLU cc_start: 0.7271 (pp20) cc_final: 0.6953 (pp20) REVERT: I 435 LYS cc_start: 0.7693 (mttt) cc_final: 0.7435 (mtmt) REVERT: I 472 ARG cc_start: 0.7419 (ttm110) cc_final: 0.7162 (mmm-85) REVERT: I 527 GLN cc_start: 0.7726 (OUTLIER) cc_final: 0.7425 (mm-40) REVERT: I 536 ASN cc_start: 0.7603 (m-40) cc_final: 0.7112 (m-40) REVERT: I 538 MET cc_start: 0.7980 (mmm) cc_final: 0.7375 (tpt) REVERT: I 543 LEU cc_start: 0.7769 (tp) cc_final: 0.7424 (tp) REVERT: I 546 ASP cc_start: 0.7659 (p0) cc_final: 0.7052 (p0) REVERT: I 619 MET cc_start: 0.7518 (mmm) cc_final: 0.7062 (mmm) REVERT: I 667 LEU cc_start: 0.8218 (OUTLIER) cc_final: 0.7147 (tp) REVERT: I 789 MET cc_start: 0.6950 (ttt) cc_final: 0.6437 (ttt) REVERT: I 816 LYS cc_start: 0.6543 (OUTLIER) cc_final: 0.6328 (pmmt) REVERT: I 833 LEU cc_start: 0.8224 (mt) cc_final: 0.7985 (mm) REVERT: I 876 LEU cc_start: 0.8090 (tp) cc_final: 0.7860 (tt) REVERT: I 1056 ARG cc_start: 0.8151 (ttt90) cc_final: 0.7633 (mpp-170) REVERT: I 1073 GLN cc_start: 0.7801 (mp-120) cc_final: 0.7479 (mp-120) REVERT: I 1088 GLU cc_start: 0.7530 (pp20) cc_final: 0.7125 (pp20) REVERT: I 1116 ASN cc_start: 0.6953 (OUTLIER) cc_final: 0.6637 (m110) REVERT: I 1167 LYS cc_start: 0.7797 (mmmm) cc_final: 0.7422 (mmmt) REVERT: F 54 ARG cc_start: 0.7559 (mmp80) cc_final: 0.7304 (mmp80) REVERT: F 57 LYS cc_start: 0.6340 (mmmt) cc_final: 0.5569 (tptm) REVERT: F 64 GLN cc_start: 0.7720 (OUTLIER) cc_final: 0.7420 (mp10) REVERT: F 104 ILE cc_start: 0.8603 (OUTLIER) cc_final: 0.8272 (OUTLIER) REVERT: F 220 VAL cc_start: 0.6918 (OUTLIER) cc_final: 0.6171 (p) REVERT: F 222 GLU cc_start: 0.6969 (pm20) cc_final: 0.6566 (pm20) REVERT: F 309 ASP cc_start: 0.7910 (t0) cc_final: 0.7617 (t0) REVERT: F 311 VAL cc_start: 0.8331 (t) cc_final: 0.7897 (p) REVERT: F 315 GLN cc_start: 0.7480 (mt0) cc_final: 0.7232 (mt0) REVERT: F 318 ASP cc_start: 0.6964 (OUTLIER) cc_final: 0.6480 (p0) REVERT: F 319 LYS cc_start: 0.7743 (mtpt) cc_final: 0.7371 (ttmm) REVERT: F 452 LYS cc_start: 0.7198 (OUTLIER) cc_final: 0.6834 (mmmm) REVERT: F 490 GLU cc_start: 0.7362 (mp0) cc_final: 0.7157 (mm-30) REVERT: F 549 LEU cc_start: 0.6945 (mm) cc_final: 0.6743 (mt) REVERT: F 597 ASP cc_start: 0.7534 (m-30) cc_final: 0.7246 (m-30) REVERT: F 603 GLN cc_start: 0.7594 (mm-40) cc_final: 0.7275 (mm-40) REVERT: F 614 ARG cc_start: 0.7077 (mmm-85) cc_final: 0.6553 (mmt-90) REVERT: F 638 LEU cc_start: 0.7436 (OUTLIER) cc_final: 0.7071 (mt) REVERT: F 643 LYS cc_start: 0.8111 (tmmt) cc_final: 0.7847 (tmmt) REVERT: F 649 VAL cc_start: 0.7914 (m) cc_final: 0.7373 (t) REVERT: F 743 LEU cc_start: 0.7937 (OUTLIER) cc_final: 0.7652 (mm) REVERT: F 751 GLU cc_start: 0.8148 (OUTLIER) cc_final: 0.7900 (mp0) REVERT: F 765 HIS cc_start: 0.4282 (m-70) cc_final: 0.3973 (m-70) REVERT: F 791 LYS cc_start: 0.8330 (ptmt) cc_final: 0.8037 (pttt) REVERT: F 794 SER cc_start: 0.7891 (m) cc_final: 0.7388 (p) REVERT: F 817 HIS cc_start: 0.7577 (m90) cc_final: 0.7249 (m90) REVERT: F 876 ILE cc_start: 0.7648 (pt) cc_final: 0.7420 (mp) REVERT: F 883 MET cc_start: 0.7365 (tpp) cc_final: 0.6787 (tpp) REVERT: F 884 GLU cc_start: 0.7335 (OUTLIER) cc_final: 0.6620 (pt0) REVERT: F 887 LEU cc_start: 0.8152 (OUTLIER) cc_final: 0.7945 (mt) REVERT: F 906 GLU cc_start: 0.7614 (mm-30) cc_final: 0.7080 (mm-30) REVERT: F 910 LEU cc_start: 0.8232 (OUTLIER) cc_final: 0.7830 (tp) REVERT: F 931 ASP cc_start: 0.7038 (m-30) cc_final: 0.6682 (m-30) REVERT: F 951 ARG cc_start: 0.7473 (OUTLIER) cc_final: 0.7126 (mtp-110) REVERT: F 961 LYS cc_start: 0.7546 (mttt) cc_final: 0.6929 (mttt) REVERT: F 977 MET cc_start: 0.7238 (tmt) cc_final: 0.6985 (tmt) REVERT: F 997 GLN cc_start: 0.8011 (tp40) cc_final: 0.7109 (tm-30) REVERT: F 1032 PHE cc_start: 0.8223 (t80) cc_final: 0.7908 (t80) REVERT: F 1035 PHE cc_start: 0.8380 (t80) cc_final: 0.7827 (t80) REVERT: F 1038 ASP cc_start: 0.7651 (m-30) cc_final: 0.7331 (p0) REVERT: F 1070 THR cc_start: 0.8069 (t) cc_final: 0.7798 (p) REVERT: F 1082 VAL cc_start: 0.8299 (t) cc_final: 0.8041 (m) REVERT: E 20 GLN cc_start: 0.7467 (mt0) cc_final: 0.7190 (tt0) REVERT: E 136 ASP cc_start: 0.6704 (p0) cc_final: 0.5969 (p0) REVERT: E 149 THR cc_start: 0.7598 (p) cc_final: 0.7310 (t) REVERT: E 204 MET cc_start: 0.7194 (tpt) cc_final: 0.6546 (mmt) REVERT: E 210 GLU cc_start: 0.6409 (tp30) cc_final: 0.6139 (tp30) REVERT: E 212 LEU cc_start: 0.8423 (mt) cc_final: 0.8063 (mp) REVERT: E 228 ILE cc_start: 0.6809 (mm) cc_final: 0.6312 (tt) REVERT: E 310 ARG cc_start: 0.6606 (tpm170) cc_final: 0.6214 (tpm170) REVERT: E 382 GLU cc_start: 0.8301 (tp30) cc_final: 0.7988 (tm-30) REVERT: E 460 ILE cc_start: 0.0729 (OUTLIER) cc_final: -0.0253 (tt) REVERT: E 483 TYR cc_start: 0.6068 (OUTLIER) cc_final: 0.5795 (t80) REVERT: E 494 LEU cc_start: 0.5157 (mt) cc_final: 0.4880 (mt) REVERT: E 514 ARG cc_start: 0.8082 (mmm160) cc_final: 0.7553 (mmm-85) REVERT: E 589 MET cc_start: 0.7268 (mtm) cc_final: 0.6632 (mpp) REVERT: E 590 GLN cc_start: 0.7010 (OUTLIER) cc_final: 0.6564 (pp30) REVERT: E 844 CYS cc_start: 0.7302 (p) cc_final: 0.6573 (m) REVERT: E 903 MET cc_start: 0.6995 (OUTLIER) cc_final: 0.6695 (pmm) REVERT: E 915 MET cc_start: 0.4569 (OUTLIER) cc_final: 0.4321 (tmm) REVERT: E 954 MET cc_start: 0.6180 (OUTLIER) cc_final: 0.5592 (mpt) REVERT: D 28 ILE cc_start: 0.3256 (OUTLIER) cc_final: 0.3022 (mm) REVERT: D 52 MET cc_start: 0.6542 (OUTLIER) cc_final: 0.6321 (ttp) REVERT: D 77 MET cc_start: -0.1252 (mmt) cc_final: -0.2257 (mmt) REVERT: H 37 MET cc_start: -0.0258 (OUTLIER) cc_final: -0.1281 (ttt) REVERT: H 145 MET cc_start: -0.2780 (ttm) cc_final: -0.3203 (ttm) REVERT: G 131 MET cc_start: 0.6178 (mtp) cc_final: 0.5843 (mtp) REVERT: G 220 MET cc_start: 0.4784 (mtt) cc_final: 0.4383 (mtt) REVERT: G 238 MET cc_start: -0.0177 (OUTLIER) cc_final: -0.2405 (mpp) REVERT: L 12 GLU cc_start: 0.8718 (mm-30) cc_final: 0.8467 (pp20) REVERT: L 37 MET cc_start: 0.3374 (pp-130) cc_final: 0.2552 (mmt) REVERT: L 69 PHE cc_start: 0.7932 (t80) cc_final: 0.6971 (t80) REVERT: L 85 GLU cc_start: 0.4431 (mm-30) cc_final: 0.3968 (mm-30) REVERT: L 124 GLU cc_start: 0.7765 (tm-30) cc_final: 0.7542 (tp30) REVERT: L 125 MET cc_start: 0.7445 (mtt) cc_final: 0.7052 (mtt) REVERT: K 49 LYS cc_start: 0.7659 (ttpp) cc_final: 0.7264 (ttmm) REVERT: K 63 GLU cc_start: 0.7991 (mt-10) cc_final: 0.7660 (mt-10) REVERT: K 67 LEU cc_start: 0.8586 (tp) cc_final: 0.8257 (mp) REVERT: K 69 GLU cc_start: 0.7479 (mm-30) cc_final: 0.7136 (mm-30) REVERT: K 77 ILE cc_start: 0.8787 (mt) cc_final: 0.8480 (pp) REVERT: K 78 LEU cc_start: 0.8204 (mt) cc_final: 0.7730 (mp) REVERT: K 107 MET cc_start: 0.6031 (mmm) cc_final: 0.5185 (mmm) REVERT: K 111 GLU cc_start: 0.7298 (mt-10) cc_final: 0.6874 (mt-10) REVERT: K 136 GLU cc_start: 0.7794 (tm-30) cc_final: 0.7253 (tm-30) REVERT: K 141 LEU cc_start: 0.8507 (OUTLIER) cc_final: 0.8248 (mp) REVERT: K 152 LYS cc_start: 0.6298 (OUTLIER) cc_final: 0.5741 (mtmt) REVERT: K 213 MET cc_start: 0.7334 (mmm) cc_final: 0.6820 (mmm) REVERT: K 232 HIS cc_start: 0.6982 (t-90) cc_final: 0.6366 (t-90) REVERT: K 236 MET cc_start: 0.7946 (tmm) cc_final: 0.7597 (tmm) REVERT: K 238 MET cc_start: 0.7867 (ttp) cc_final: 0.7595 (ttp) REVERT: K 248 GLN cc_start: 0.7505 (pp30) cc_final: 0.7086 (pp30) REVERT: K 253 GLU cc_start: 0.8649 (pt0) cc_final: 0.8422 (pm20) REVERT: K 269 LEU cc_start: 0.7906 (OUTLIER) cc_final: 0.7426 (tm) REVERT: K 277 TYR cc_start: 0.7032 (t80) cc_final: 0.6238 (t80) REVERT: K 320 TYR cc_start: 0.7513 (m-80) cc_final: 0.6936 (m-10) REVERT: K 322 TYR cc_start: 0.7512 (t80) cc_final: 0.7132 (t80) REVERT: K 335 ARG cc_start: 0.8135 (mtp180) cc_final: 0.7689 (mmp-170) REVERT: K 353 ARG cc_start: 0.7500 (OUTLIER) cc_final: 0.7238 (ttm-80) REVERT: K 355 TYR cc_start: 0.7548 (m-80) cc_final: 0.7184 (m-80) REVERT: K 374 THR cc_start: 0.8326 (p) cc_final: 0.8036 (t) REVERT: P 52 MET cc_start: 0.8203 (mmt) cc_final: 0.7596 (mmm) REVERT: P 55 GLU cc_start: 0.8074 (mm-30) cc_final: 0.7732 (mp0) REVERT: P 69 PHE cc_start: 0.7763 (t80) cc_final: 0.7220 (t80) REVERT: P 84 GLU cc_start: 0.8635 (mt-10) cc_final: 0.8135 (mt-10) REVERT: P 88 GLU cc_start: 0.8188 (mm-30) cc_final: 0.7468 (tp30) REVERT: O 33 VAL cc_start: 0.7657 (OUTLIER) cc_final: 0.6982 (p) REVERT: O 50 VAL cc_start: 0.7300 (t) cc_final: 0.6850 (m) REVERT: O 67 LEU cc_start: 0.8243 (OUTLIER) cc_final: 0.8033 (mm) REVERT: O 109 ARG cc_start: 0.7662 (mtp85) cc_final: 0.7360 (mtp85) REVERT: O 138 ILE cc_start: 0.7702 (mp) cc_final: 0.7036 (tt) REVERT: O 152 LYS cc_start: 0.4911 (OUTLIER) cc_final: 0.4551 (mmtp) REVERT: O 165 LYS cc_start: 0.7113 (mmtp) cc_final: 0.6338 (mmmm) REVERT: O 212 ASP cc_start: 0.8107 (m-30) cc_final: 0.7833 (m-30) REVERT: O 220 MET cc_start: 0.7739 (mtt) cc_final: 0.7098 (mtt) REVERT: O 232 HIS cc_start: 0.7356 (t-90) cc_final: 0.6668 (t-90) REVERT: O 237 LEU cc_start: 0.8188 (OUTLIER) cc_final: 0.7766 (mp) REVERT: O 238 MET cc_start: 0.7968 (OUTLIER) cc_final: 0.7360 (mtp) REVERT: O 249 PHE cc_start: 0.5950 (m-80) cc_final: 0.5405 (m-80) REVERT: O 253 GLU cc_start: 0.8170 (pt0) cc_final: 0.7810 (pm20) REVERT: O 323 ARG cc_start: 0.8721 (tpm170) cc_final: 0.8025 (tpm170) REVERT: O 350 TYR cc_start: 0.6601 (m-80) cc_final: 0.6067 (m-80) outliers start: 446 outliers final: 280 residues processed: 2179 average time/residue: 1.4666 time to fit residues: 4382.3446 Evaluate side-chains 2253 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 351 poor density : 1902 time to evaluate : 6.794 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 THR Chi-restraints excluded: chain B residue 105 ASP Chi-restraints excluded: chain B residue 138 GLN Chi-restraints excluded: chain B residue 234 LEU Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 249 ILE Chi-restraints excluded: chain B residue 273 ASN Chi-restraints excluded: chain B residue 291 ASN Chi-restraints excluded: chain B residue 292 THR Chi-restraints excluded: chain B residue 377 VAL Chi-restraints excluded: chain B residue 449 ILE Chi-restraints excluded: chain B residue 460 SER Chi-restraints excluded: chain B residue 493 LEU Chi-restraints excluded: chain B residue 505 ARG Chi-restraints excluded: chain B residue 519 THR Chi-restraints excluded: chain B residue 535 VAL Chi-restraints excluded: chain B residue 565 ILE Chi-restraints excluded: chain B residue 593 LEU Chi-restraints excluded: chain B residue 594 LEU Chi-restraints excluded: chain B residue 632 ASN Chi-restraints excluded: chain B residue 634 ILE Chi-restraints excluded: chain B residue 641 LEU Chi-restraints excluded: chain B residue 646 ILE Chi-restraints excluded: chain B residue 664 VAL Chi-restraints excluded: chain B residue 669 ASP Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 757 THR Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 777 LYS Chi-restraints excluded: chain B residue 861 ILE Chi-restraints excluded: chain B residue 872 LEU Chi-restraints excluded: chain B residue 880 ILE Chi-restraints excluded: chain B residue 903 SER Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 963 LEU Chi-restraints excluded: chain B residue 998 ILE Chi-restraints excluded: chain B residue 999 VAL Chi-restraints excluded: chain B residue 1016 LEU Chi-restraints excluded: chain B residue 1023 ASP Chi-restraints excluded: chain B residue 1052 THR Chi-restraints excluded: chain B residue 1057 THR Chi-restraints excluded: chain B residue 1082 VAL Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 57 LEU Chi-restraints excluded: chain M residue 97 ASP Chi-restraints excluded: chain M residue 105 SER Chi-restraints excluded: chain M residue 140 VAL Chi-restraints excluded: chain M residue 347 GLN Chi-restraints excluded: chain M residue 375 VAL Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 390 VAL Chi-restraints excluded: chain M residue 488 CYS Chi-restraints excluded: chain M residue 501 HIS Chi-restraints excluded: chain M residue 521 THR Chi-restraints excluded: chain M residue 534 LEU Chi-restraints excluded: chain M residue 557 THR Chi-restraints excluded: chain M residue 563 THR Chi-restraints excluded: chain M residue 577 SER Chi-restraints excluded: chain M residue 600 GLN Chi-restraints excluded: chain M residue 604 LEU Chi-restraints excluded: chain M residue 608 LEU Chi-restraints excluded: chain M residue 841 ASP Chi-restraints excluded: chain M residue 842 GLU Chi-restraints excluded: chain M residue 848 LEU Chi-restraints excluded: chain M residue 855 THR Chi-restraints excluded: chain M residue 916 PHE Chi-restraints excluded: chain M residue 923 ILE Chi-restraints excluded: chain M residue 925 GLN Chi-restraints excluded: chain M residue 933 HIS Chi-restraints excluded: chain M residue 1115 LEU Chi-restraints excluded: chain M residue 1118 VAL Chi-restraints excluded: chain M residue 1141 GLU Chi-restraints excluded: chain M residue 1199 THR Chi-restraints excluded: chain M residue 1211 VAL Chi-restraints excluded: chain A residue 6 ASN Chi-restraints excluded: chain A residue 20 GLN Chi-restraints excluded: chain A residue 71 LYS Chi-restraints excluded: chain A residue 94 ARG Chi-restraints excluded: chain A residue 95 GLN Chi-restraints excluded: chain A residue 115 LYS Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 151 SER Chi-restraints excluded: chain A residue 156 ILE Chi-restraints excluded: chain A residue 214 GLU Chi-restraints excluded: chain A residue 220 VAL Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 242 LEU Chi-restraints excluded: chain A residue 263 VAL Chi-restraints excluded: chain A residue 283 ILE Chi-restraints excluded: chain A residue 330 LEU Chi-restraints excluded: chain A residue 335 PHE Chi-restraints excluded: chain A residue 353 GLU Chi-restraints excluded: chain A residue 368 LEU Chi-restraints excluded: chain A residue 381 ASP Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 439 VAL Chi-restraints excluded: chain A residue 451 ILE Chi-restraints excluded: chain A residue 492 MET Chi-restraints excluded: chain A residue 609 THR Chi-restraints excluded: chain A residue 666 HIS Chi-restraints excluded: chain A residue 849 SER Chi-restraints excluded: chain A residue 888 MET Chi-restraints excluded: chain A residue 898 MET Chi-restraints excluded: chain A residue 903 MET Chi-restraints excluded: chain A residue 915 MET Chi-restraints excluded: chain A residue 1091 VAL Chi-restraints excluded: chain A residue 1118 VAL Chi-restraints excluded: chain A residue 1187 LEU Chi-restraints excluded: chain N residue 61 LEU Chi-restraints excluded: chain N residue 146 THR Chi-restraints excluded: chain N residue 220 VAL Chi-restraints excluded: chain N residue 312 LEU Chi-restraints excluded: chain N residue 331 LYS Chi-restraints excluded: chain N residue 367 ILE Chi-restraints excluded: chain N residue 392 LEU Chi-restraints excluded: chain N residue 417 VAL Chi-restraints excluded: chain N residue 462 LYS Chi-restraints excluded: chain N residue 464 ILE Chi-restraints excluded: chain N residue 467 VAL Chi-restraints excluded: chain N residue 480 SER Chi-restraints excluded: chain N residue 489 LEU Chi-restraints excluded: chain N residue 499 LEU Chi-restraints excluded: chain N residue 505 ARG Chi-restraints excluded: chain N residue 572 THR Chi-restraints excluded: chain N residue 573 VAL Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 626 ILE Chi-restraints excluded: chain N residue 634 ILE Chi-restraints excluded: chain N residue 635 LEU Chi-restraints excluded: chain N residue 660 ILE Chi-restraints excluded: chain N residue 665 VAL Chi-restraints excluded: chain N residue 740 GLN Chi-restraints excluded: chain N residue 757 THR Chi-restraints excluded: chain N residue 761 THR Chi-restraints excluded: chain N residue 866 GLU Chi-restraints excluded: chain N residue 873 LYS Chi-restraints excluded: chain N residue 875 ARG Chi-restraints excluded: chain N residue 879 ILE Chi-restraints excluded: chain N residue 943 ASP Chi-restraints excluded: chain N residue 947 GLN Chi-restraints excluded: chain N residue 957 ILE Chi-restraints excluded: chain N residue 958 VAL Chi-restraints excluded: chain N residue 973 THR Chi-restraints excluded: chain N residue 986 THR Chi-restraints excluded: chain N residue 1029 LYS Chi-restraints excluded: chain N residue 1057 THR Chi-restraints excluded: chain N residue 1092 ILE Chi-restraints excluded: chain J residue 175 VAL Chi-restraints excluded: chain J residue 196 THR Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 229 ASN Chi-restraints excluded: chain J residue 282 LEU Chi-restraints excluded: chain J residue 310 GLU Chi-restraints excluded: chain J residue 327 LYS Chi-restraints excluded: chain J residue 331 LYS Chi-restraints excluded: chain J residue 334 LEU Chi-restraints excluded: chain J residue 357 LEU Chi-restraints excluded: chain J residue 399 THR Chi-restraints excluded: chain J residue 432 SER Chi-restraints excluded: chain J residue 477 ARG Chi-restraints excluded: chain J residue 512 THR Chi-restraints excluded: chain J residue 536 LYS Chi-restraints excluded: chain J residue 543 ILE Chi-restraints excluded: chain J residue 557 ILE Chi-restraints excluded: chain J residue 573 VAL Chi-restraints excluded: chain J residue 665 VAL Chi-restraints excluded: chain J residue 757 THR Chi-restraints excluded: chain J residue 776 GLN Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 791 LYS Chi-restraints excluded: chain J residue 804 LEU Chi-restraints excluded: chain J residue 818 GLU Chi-restraints excluded: chain J residue 848 VAL Chi-restraints excluded: chain J residue 855 ILE Chi-restraints excluded: chain J residue 880 ILE Chi-restraints excluded: chain J residue 898 ASP Chi-restraints excluded: chain J residue 929 GLN Chi-restraints excluded: chain J residue 939 THR Chi-restraints excluded: chain J residue 957 ILE Chi-restraints excluded: chain J residue 972 MET Chi-restraints excluded: chain J residue 998 ILE Chi-restraints excluded: chain J residue 1020 ASP Chi-restraints excluded: chain J residue 1030 GLU Chi-restraints excluded: chain J residue 1066 CYS Chi-restraints excluded: chain J residue 1067 SER Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain I residue 92 MET Chi-restraints excluded: chain I residue 93 ILE Chi-restraints excluded: chain I residue 97 ASP Chi-restraints excluded: chain I residue 125 VAL Chi-restraints excluded: chain I residue 135 LEU Chi-restraints excluded: chain I residue 151 SER Chi-restraints excluded: chain I residue 230 VAL Chi-restraints excluded: chain I residue 270 VAL Chi-restraints excluded: chain I residue 283 ILE Chi-restraints excluded: chain I residue 303 THR Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 375 VAL Chi-restraints excluded: chain I residue 380 VAL Chi-restraints excluded: chain I residue 390 VAL Chi-restraints excluded: chain I residue 501 HIS Chi-restraints excluded: chain I residue 523 GLN Chi-restraints excluded: chain I residue 527 GLN Chi-restraints excluded: chain I residue 562 ILE Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 667 LEU Chi-restraints excluded: chain I residue 788 THR Chi-restraints excluded: chain I residue 809 LEU Chi-restraints excluded: chain I residue 816 LYS Chi-restraints excluded: chain I residue 858 LEU Chi-restraints excluded: chain I residue 890 ILE Chi-restraints excluded: chain I residue 916 PHE Chi-restraints excluded: chain I residue 1116 ASN Chi-restraints excluded: chain I residue 1141 GLU Chi-restraints excluded: chain I residue 1160 ASP Chi-restraints excluded: chain F residue 61 LEU Chi-restraints excluded: chain F residue 64 GLN Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 104 ILE Chi-restraints excluded: chain F residue 170 LEU Chi-restraints excluded: chain F residue 172 ILE Chi-restraints excluded: chain F residue 220 VAL Chi-restraints excluded: chain F residue 265 ILE Chi-restraints excluded: chain F residue 297 LEU Chi-restraints excluded: chain F residue 318 ASP Chi-restraints excluded: chain F residue 367 ILE Chi-restraints excluded: chain F residue 373 MET Chi-restraints excluded: chain F residue 452 LYS Chi-restraints excluded: chain F residue 458 LEU Chi-restraints excluded: chain F residue 471 VAL Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain F residue 474 LYS Chi-restraints excluded: chain F residue 479 VAL Chi-restraints excluded: chain F residue 495 VAL Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 517 THR Chi-restraints excluded: chain F residue 526 ILE Chi-restraints excluded: chain F residue 539 LEU Chi-restraints excluded: chain F residue 591 VAL Chi-restraints excluded: chain F residue 593 LEU Chi-restraints excluded: chain F residue 594 LEU Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 743 LEU Chi-restraints excluded: chain F residue 751 GLU Chi-restraints excluded: chain F residue 842 HIS Chi-restraints excluded: chain F residue 884 GLU Chi-restraints excluded: chain F residue 887 LEU Chi-restraints excluded: chain F residue 903 SER Chi-restraints excluded: chain F residue 910 LEU Chi-restraints excluded: chain F residue 914 ILE Chi-restraints excluded: chain F residue 925 LEU Chi-restraints excluded: chain F residue 926 ASN Chi-restraints excluded: chain F residue 951 ARG Chi-restraints excluded: chain F residue 973 THR Chi-restraints excluded: chain F residue 982 LEU Chi-restraints excluded: chain F residue 1054 PHE Chi-restraints excluded: chain F residue 1078 LEU Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 29 VAL Chi-restraints excluded: chain E residue 63 LYS Chi-restraints excluded: chain E residue 71 LYS Chi-restraints excluded: chain E residue 89 LEU Chi-restraints excluded: chain E residue 151 SER Chi-restraints excluded: chain E residue 156 ILE Chi-restraints excluded: chain E residue 260 LEU Chi-restraints excluded: chain E residue 270 VAL Chi-restraints excluded: chain E residue 280 LYS Chi-restraints excluded: chain E residue 334 TYR Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 390 VAL Chi-restraints excluded: chain E residue 400 HIS Chi-restraints excluded: chain E residue 411 SER Chi-restraints excluded: chain E residue 460 ILE Chi-restraints excluded: chain E residue 483 TYR Chi-restraints excluded: chain E residue 551 CYS Chi-restraints excluded: chain E residue 590 GLN Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 610 THR Chi-restraints excluded: chain E residue 614 THR Chi-restraints excluded: chain E residue 893 LEU Chi-restraints excluded: chain E residue 903 MET Chi-restraints excluded: chain E residue 915 MET Chi-restraints excluded: chain E residue 933 HIS Chi-restraints excluded: chain E residue 954 MET Chi-restraints excluded: chain E residue 1118 VAL Chi-restraints excluded: chain E residue 1149 ILE Chi-restraints excluded: chain E residue 1200 MET Chi-restraints excluded: chain E residue 1201 THR Chi-restraints excluded: chain D residue 19 LEU Chi-restraints excluded: chain D residue 28 ILE Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 52 MET Chi-restraints excluded: chain D residue 72 MET Chi-restraints excluded: chain D residue 145 MET Chi-restraints excluded: chain C residue 141 LEU Chi-restraints excluded: chain C residue 238 MET Chi-restraints excluded: chain C residue 260 THR Chi-restraints excluded: chain C residue 278 THR Chi-restraints excluded: chain C residue 340 LEU Chi-restraints excluded: chain H residue 37 MET Chi-restraints excluded: chain H residue 70 LEU Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 38 ILE Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 99 PHE Chi-restraints excluded: chain G residue 105 ASP Chi-restraints excluded: chain G residue 107 MET Chi-restraints excluded: chain G residue 141 LEU Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 238 MET Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 33 LEU Chi-restraints excluded: chain L residue 53 ILE Chi-restraints excluded: chain L residue 73 MET Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain K residue 75 VAL Chi-restraints excluded: chain K residue 81 VAL Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain K residue 116 LEU Chi-restraints excluded: chain K residue 123 SER Chi-restraints excluded: chain K residue 129 LYS Chi-restraints excluded: chain K residue 134 LEU Chi-restraints excluded: chain K residue 141 LEU Chi-restraints excluded: chain K residue 152 LYS Chi-restraints excluded: chain K residue 175 LEU Chi-restraints excluded: chain K residue 204 HIS Chi-restraints excluded: chain K residue 219 ILE Chi-restraints excluded: chain K residue 220 MET Chi-restraints excluded: chain K residue 227 SER Chi-restraints excluded: chain K residue 255 ASP Chi-restraints excluded: chain K residue 264 LEU Chi-restraints excluded: chain K residue 269 LEU Chi-restraints excluded: chain K residue 271 VAL Chi-restraints excluded: chain K residue 353 ARG Chi-restraints excluded: chain P residue 19 LEU Chi-restraints excluded: chain O residue 25 ILE Chi-restraints excluded: chain O residue 33 VAL Chi-restraints excluded: chain O residue 67 LEU Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 152 LYS Chi-restraints excluded: chain O residue 164 ILE Chi-restraints excluded: chain O residue 223 LEU Chi-restraints excluded: chain O residue 237 LEU Chi-restraints excluded: chain O residue 238 MET Chi-restraints excluded: chain O residue 260 THR Chi-restraints excluded: chain O residue 264 LEU Chi-restraints excluded: chain O residue 374 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 883 optimal weight: 8.9990 chunk 930 optimal weight: 0.0770 chunk 849 optimal weight: 10.0000 chunk 905 optimal weight: 0.0270 chunk 544 optimal weight: 1.9990 chunk 394 optimal weight: 0.5980 chunk 710 optimal weight: 1.9990 chunk 277 optimal weight: 20.0000 chunk 818 optimal weight: 6.9990 chunk 856 optimal weight: 10.0000 chunk 902 optimal weight: 5.9990 overall best weight: 0.9400 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 51 HIS ** B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 496 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 532 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 881 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 916 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1056 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 90 HIS M 501 HIS ** M 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 163 ASN ** A 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 853 HIS A 895 GLN N 422 ASN N 423 ASN N 544 ASN ** N 600 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 612 HIS ** N 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 817 HIS ** N 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 863 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 997 GLN ** N1019 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 544 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 600 ASN ** J 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 856 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 864 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 929 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 935 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 947 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 163 ASN ** I 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 489 ASN ** I 523 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 529 GLN ** I 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I1073 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 384 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 478 ASN ** F 740 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 809 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 994 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 64 ASN ** E 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 579 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 956 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 112 ASN ** K 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6895 moved from start: 0.3397 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.055 83144 Z= 0.272 Angle : 0.780 39.596 112548 Z= 0.368 Chirality : 0.045 0.362 12504 Planarity : 0.005 0.124 14528 Dihedral : 5.404 59.697 11175 Min Nonbonded Distance : 2.092 Molprobity Statistics. All-atom Clashscore : 20.01 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.21 % Favored : 96.78 % Rotamer: Outliers : 4.84 % Allowed : 30.67 % Favored : 64.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.20 (0.08), residues: 10068 helix: 0.22 (0.07), residues: 5188 sheet: -0.78 (0.25), residues: 396 loop : -0.33 (0.09), residues: 4484 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.085 0.002 TRP A 328 HIS 0.009 0.001 HIS B 765 PHE 0.032 0.002 PHE A 335 TYR 0.041 0.002 TYR J 213 ARG 0.020 0.001 ARG M 472 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2380 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 434 poor density : 1946 time to evaluate : 6.854 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 54 ARG cc_start: 0.7187 (mtp85) cc_final: 0.6946 (mpp80) REVERT: B 105 ASP cc_start: 0.6011 (OUTLIER) cc_final: 0.5393 (t0) REVERT: B 108 LYS cc_start: 0.7673 (mttp) cc_final: 0.7262 (mtmm) REVERT: B 138 GLN cc_start: 0.6970 (OUTLIER) cc_final: 0.6707 (pp30) REVERT: B 144 ARG cc_start: 0.7157 (ttp80) cc_final: 0.6955 (ttm110) REVERT: B 262 TRP cc_start: 0.8239 (p90) cc_final: 0.7767 (p90) REVERT: B 286 GLU cc_start: 0.6707 (tm-30) cc_final: 0.6080 (tm-30) REVERT: B 310 GLU cc_start: 0.7557 (tp30) cc_final: 0.7248 (tp30) REVERT: B 321 VAL cc_start: 0.8270 (m) cc_final: 0.8010 (p) REVERT: B 354 GLU cc_start: 0.6540 (tt0) cc_final: 0.5461 (tp30) REVERT: B 372 MET cc_start: 0.8135 (tpp) cc_final: 0.7860 (mpp) REVERT: B 443 TRP cc_start: 0.7177 (t60) cc_final: 0.6612 (t60) REVERT: B 493 LEU cc_start: 0.7925 (OUTLIER) cc_final: 0.7695 (tp) REVERT: B 505 ARG cc_start: 0.7467 (OUTLIER) cc_final: 0.7219 (ttt90) REVERT: B 634 ILE cc_start: 0.8372 (OUTLIER) cc_final: 0.8147 (pt) REVERT: B 664 VAL cc_start: 0.8479 (OUTLIER) cc_final: 0.8268 (m) REVERT: B 728 LEU cc_start: 0.1517 (OUTLIER) cc_final: 0.1012 (tp) REVERT: B 732 ASN cc_start: 0.6237 (OUTLIER) cc_final: 0.5660 (m110) REVERT: B 748 LEU cc_start: 0.6637 (OUTLIER) cc_final: 0.6099 (mm) REVERT: B 777 LYS cc_start: 0.7689 (OUTLIER) cc_final: 0.7398 (mtpp) REVERT: B 820 GLU cc_start: 0.6813 (mp0) cc_final: 0.6476 (mp0) REVERT: B 850 GLN cc_start: 0.8022 (pt0) cc_final: 0.7636 (mp10) REVERT: B 874 ILE cc_start: 0.8578 (mm) cc_final: 0.8120 (pp) REVERT: B 878 TRP cc_start: 0.7031 (m-90) cc_final: 0.6782 (m-90) REVERT: B 880 ILE cc_start: 0.8536 (OUTLIER) cc_final: 0.8284 (tp) REVERT: B 902 LEU cc_start: 0.8071 (tp) cc_final: 0.7582 (tp) REVERT: B 903 SER cc_start: 0.7708 (OUTLIER) cc_final: 0.7125 (m) REVERT: B 906 GLU cc_start: 0.7102 (mt-10) cc_final: 0.6643 (mt-10) REVERT: B 908 LYS cc_start: 0.8616 (tttp) cc_final: 0.8335 (tttm) REVERT: B 910 LEU cc_start: 0.8688 (tp) cc_final: 0.8249 (tp) REVERT: B 934 LEU cc_start: 0.8443 (tp) cc_final: 0.8014 (tm) REVERT: B 950 GLU cc_start: 0.7377 (mm-30) cc_final: 0.6979 (mm-30) REVERT: B 958 VAL cc_start: 0.8280 (t) cc_final: 0.8024 (m) REVERT: B 961 LYS cc_start: 0.7655 (mmmm) cc_final: 0.7378 (mppt) REVERT: B 987 LEU cc_start: 0.8372 (pp) cc_final: 0.8159 (pp) REVERT: B 997 GLN cc_start: 0.7824 (mm-40) cc_final: 0.7435 (tm-30) REVERT: B 1029 LYS cc_start: 0.8560 (tppt) cc_final: 0.8022 (tppt) REVERT: B 1034 GLU cc_start: 0.7391 (tp30) cc_final: 0.7056 (tp30) REVERT: B 1051 MET cc_start: 0.7039 (mtp) cc_final: 0.6686 (mtp) REVERT: B 1055 TYR cc_start: 0.7060 (m-80) cc_final: 0.6560 (m-80) REVERT: B 1066 CYS cc_start: 0.7914 (m) cc_final: 0.7350 (t) REVERT: M 38 ASP cc_start: 0.7048 (m-30) cc_final: 0.6824 (m-30) REVERT: M 322 GLU cc_start: 0.7496 (tt0) cc_final: 0.7178 (tt0) REVERT: M 385 GLN cc_start: 0.7664 (mp10) cc_final: 0.7311 (mm-40) REVERT: M 458 LYS cc_start: 0.8657 (mppt) cc_final: 0.8419 (mppt) REVERT: M 492 MET cc_start: 0.8368 (mtp) cc_final: 0.8109 (mtm) REVERT: M 541 GLU cc_start: 0.7710 (tp30) cc_final: 0.7397 (tp30) REVERT: M 816 LYS cc_start: 0.8023 (mptp) cc_final: 0.7641 (mmtp) REVERT: M 828 TYR cc_start: 0.7620 (t80) cc_final: 0.7418 (t80) REVERT: M 841 ASP cc_start: 0.6255 (OUTLIER) cc_final: 0.5707 (p0) REVERT: M 842 GLU cc_start: 0.6639 (OUTLIER) cc_final: 0.5939 (pm20) REVERT: M 915 MET cc_start: 0.6430 (mtp) cc_final: 0.6193 (mtp) REVERT: M 1090 PHE cc_start: 0.7157 (m-80) cc_final: 0.6753 (m-80) REVERT: M 1112 GLU cc_start: 0.7789 (mt-10) cc_final: 0.7478 (mt-10) REVERT: M 1179 ASP cc_start: 0.7873 (t70) cc_final: 0.7647 (t0) REVERT: M 1200 MET cc_start: 0.6240 (ppp) cc_final: 0.6026 (tmm) REVERT: A 12 ASP cc_start: 0.5920 (m-30) cc_final: 0.5506 (m-30) REVERT: A 16 ARG cc_start: 0.6974 (mtt180) cc_final: 0.6739 (mtt180) REVERT: A 39 GLN cc_start: 0.7556 (tp-100) cc_final: 0.7065 (tp40) REVERT: A 76 GLU cc_start: 0.7900 (tp30) cc_final: 0.7662 (tm-30) REVERT: A 78 GLU cc_start: 0.7562 (mt-10) cc_final: 0.7250 (mt-10) REVERT: A 115 LYS cc_start: 0.7703 (ptpt) cc_final: 0.7236 (ptpt) REVERT: A 161 GLU cc_start: 0.7175 (mp0) cc_final: 0.6614 (mp0) REVERT: A 181 PHE cc_start: 0.7068 (m-80) cc_final: 0.6611 (m-80) REVERT: A 198 ASN cc_start: 0.7589 (t0) cc_final: 0.7190 (t0) REVERT: A 220 VAL cc_start: 0.8565 (OUTLIER) cc_final: 0.8241 (t) REVERT: A 237 HIS cc_start: 0.7358 (m-70) cc_final: 0.6945 (m-70) REVERT: A 253 LYS cc_start: 0.8539 (mmtm) cc_final: 0.8047 (mmmm) REVERT: A 277 GLU cc_start: 0.7523 (tp30) cc_final: 0.7278 (tp30) REVERT: A 284 ILE cc_start: 0.7550 (mm) cc_final: 0.7081 (tp) REVERT: A 290 ARG cc_start: 0.5098 (pmt170) cc_final: 0.3576 (pmt170) REVERT: A 291 TYR cc_start: 0.7393 (m-80) cc_final: 0.7111 (m-80) REVERT: A 318 LEU cc_start: 0.7564 (OUTLIER) cc_final: 0.7296 (pt) REVERT: A 336 ILE cc_start: 0.8333 (pp) cc_final: 0.8082 (pp) REVERT: A 349 GLN cc_start: 0.7842 (pt0) cc_final: 0.7456 (pm20) REVERT: A 352 LYS cc_start: 0.8288 (ttpp) cc_final: 0.7776 (ttpp) REVERT: A 353 GLU cc_start: 0.7558 (OUTLIER) cc_final: 0.7157 (mp0) REVERT: A 388 HIS cc_start: 0.6929 (m-70) cc_final: 0.6471 (m-70) REVERT: A 395 MET cc_start: 0.6117 (mpm) cc_final: 0.5608 (tmt) REVERT: A 401 MET cc_start: 0.5602 (pmm) cc_final: 0.5295 (pmm) REVERT: A 429 ARG cc_start: 0.7637 (ptt-90) cc_final: 0.7421 (ptt-90) REVERT: A 492 MET cc_start: 0.6768 (OUTLIER) cc_final: 0.6288 (tpt) REVERT: A 511 TYR cc_start: 0.7428 (m-10) cc_final: 0.7119 (m-10) REVERT: A 551 CYS cc_start: 0.7348 (t) cc_final: 0.6928 (t) REVERT: A 589 MET cc_start: 0.7948 (mtm) cc_final: 0.7522 (mtm) REVERT: A 593 TYR cc_start: 0.6134 (t80) cc_final: 0.5860 (t80) REVERT: A 594 PHE cc_start: 0.6434 (t80) cc_final: 0.5680 (t80) REVERT: A 612 CYS cc_start: 0.6625 (t) cc_final: 0.6346 (t) REVERT: A 619 MET cc_start: 0.6793 (mmm) cc_final: 0.6245 (mmm) REVERT: A 662 ARG cc_start: 0.7559 (mmm160) cc_final: 0.7153 (mmm160) REVERT: A 822 HIS cc_start: 0.7281 (t-90) cc_final: 0.6825 (t-90) REVERT: A 888 MET cc_start: 0.6480 (OUTLIER) cc_final: 0.6143 (tmm) REVERT: N 160 GLU cc_start: 0.7152 (mt-10) cc_final: 0.6931 (mp0) REVERT: N 311 VAL cc_start: 0.8549 (t) cc_final: 0.8234 (p) REVERT: N 313 PHE cc_start: 0.8314 (t80) cc_final: 0.7844 (t80) REVERT: N 358 PHE cc_start: 0.8465 (m-10) cc_final: 0.7992 (m-10) REVERT: N 379 ARG cc_start: 0.7959 (mtt90) cc_final: 0.7740 (mmm160) REVERT: N 480 SER cc_start: 0.7047 (OUTLIER) cc_final: 0.6006 (t) REVERT: N 499 LEU cc_start: 0.8110 (OUTLIER) cc_final: 0.7902 (mp) REVERT: N 540 GLN cc_start: 0.7813 (mp-120) cc_final: 0.7580 (mm110) REVERT: N 634 ILE cc_start: 0.7201 (OUTLIER) cc_final: 0.6949 (tt) REVERT: N 660 ILE cc_start: 0.8385 (OUTLIER) cc_final: 0.8010 (mt) REVERT: N 765 HIS cc_start: 0.7729 (t-90) cc_final: 0.7157 (t70) REVERT: N 768 ARG cc_start: 0.7364 (ppt170) cc_final: 0.7050 (ppt170) REVERT: N 772 ARG cc_start: 0.7433 (tpt170) cc_final: 0.7142 (tpt170) REVERT: N 776 GLN cc_start: 0.8071 (tm-30) cc_final: 0.7410 (tm-30) REVERT: N 820 GLU cc_start: 0.7024 (mp0) cc_final: 0.6325 (mp0) REVERT: N 831 ILE cc_start: 0.7907 (mm) cc_final: 0.7410 (tp) REVERT: N 834 ILE cc_start: 0.7392 (mt) cc_final: 0.6966 (pt) REVERT: N 844 GLU cc_start: 0.7359 (mp0) cc_final: 0.6914 (pm20) REVERT: N 866 GLU cc_start: 0.7194 (OUTLIER) cc_final: 0.6804 (mp0) REVERT: N 888 GLN cc_start: 0.7580 (mm-40) cc_final: 0.7276 (mm-40) REVERT: N 898 ASP cc_start: 0.7143 (m-30) cc_final: 0.6871 (t70) REVERT: N 915 LEU cc_start: 0.7544 (mm) cc_final: 0.7261 (mp) REVERT: N 924 TRP cc_start: 0.7369 (m100) cc_final: 0.7148 (m100) REVERT: N 1008 ILE cc_start: 0.8528 (mm) cc_final: 0.8224 (mp) REVERT: N 1029 LYS cc_start: 0.8200 (OUTLIER) cc_final: 0.7920 (ttmm) REVERT: N 1034 GLU cc_start: 0.7225 (mm-30) cc_final: 0.6910 (mm-30) REVERT: N 1037 LYS cc_start: 0.7872 (ptmm) cc_final: 0.7639 (ptpp) REVERT: J 148 CYS cc_start: 0.7305 (p) cc_final: 0.6885 (t) REVERT: J 331 LYS cc_start: 0.8127 (OUTLIER) cc_final: 0.7812 (mtpt) REVERT: J 386 GLN cc_start: 0.7895 (tp40) cc_final: 0.7622 (mm-40) REVERT: J 388 TYR cc_start: 0.8344 (m-80) cc_final: 0.6973 (m-80) REVERT: J 456 ASP cc_start: 0.7508 (t0) cc_final: 0.6840 (t0) REVERT: J 536 LYS cc_start: 0.8586 (OUTLIER) cc_final: 0.8166 (ttpp) REVERT: J 777 LYS cc_start: 0.7880 (mmmm) cc_final: 0.7502 (mmtm) REVERT: J 791 LYS cc_start: 0.6177 (OUTLIER) cc_final: 0.5863 (tptp) REVERT: J 818 GLU cc_start: 0.5092 (OUTLIER) cc_final: 0.4830 (pt0) REVERT: J 851 GLN cc_start: 0.7610 (mm-40) cc_final: 0.7170 (mt0) REVERT: J 878 TRP cc_start: 0.6813 (m-90) cc_final: 0.6442 (m-90) REVERT: J 884 GLU cc_start: 0.7088 (tt0) cc_final: 0.6833 (tt0) REVERT: J 909 GLN cc_start: 0.7806 (mm-40) cc_final: 0.7432 (tp40) REVERT: J 914 ILE cc_start: 0.8347 (tt) cc_final: 0.8087 (pt) REVERT: J 923 CYS cc_start: 0.7899 (t) cc_final: 0.7665 (t) REVERT: J 950 GLU cc_start: 0.7425 (mt-10) cc_final: 0.7023 (mt-10) REVERT: J 966 GLN cc_start: 0.7563 (mm-40) cc_final: 0.7305 (mp10) REVERT: J 984 GLU cc_start: 0.7811 (mm-30) cc_final: 0.7525 (mm-30) REVERT: J 998 ILE cc_start: 0.8602 (OUTLIER) cc_final: 0.8197 (tp) REVERT: J 1001 GLU cc_start: 0.7394 (mt-10) cc_final: 0.7076 (pt0) REVERT: J 1021 LYS cc_start: 0.7702 (mtmt) cc_final: 0.7490 (mtmt) REVERT: J 1026 ARG cc_start: 0.7580 (ttm-80) cc_final: 0.6935 (mtp85) REVERT: J 1027 LEU cc_start: 0.7980 (mt) cc_final: 0.7643 (mt) REVERT: J 1030 GLU cc_start: 0.7098 (OUTLIER) cc_final: 0.6703 (pp20) REVERT: J 1056 ASN cc_start: 0.7483 (m-40) cc_final: 0.7135 (p0) REVERT: J 1069 LEU cc_start: 0.8588 (mt) cc_final: 0.8373 (mp) REVERT: J 1071 LYS cc_start: 0.8238 (ttmm) cc_final: 0.7993 (ptmm) REVERT: I 226 SER cc_start: 0.8310 (m) cc_final: 0.8062 (t) REVERT: I 283 ILE cc_start: 0.8129 (OUTLIER) cc_final: 0.7872 (mt) REVERT: I 346 GLU cc_start: 0.7385 (pp20) cc_final: 0.7088 (pp20) REVERT: I 435 LYS cc_start: 0.7709 (mttt) cc_final: 0.7445 (mtmt) REVERT: I 527 GLN cc_start: 0.7727 (OUTLIER) cc_final: 0.7489 (mm-40) REVERT: I 536 ASN cc_start: 0.7612 (m-40) cc_final: 0.7143 (m-40) REVERT: I 538 MET cc_start: 0.7996 (mmm) cc_final: 0.7002 (tpt) REVERT: I 543 LEU cc_start: 0.7771 (tp) cc_final: 0.7422 (tp) REVERT: I 546 ASP cc_start: 0.7652 (p0) cc_final: 0.7053 (p0) REVERT: I 789 MET cc_start: 0.6977 (ttt) cc_final: 0.6473 (ttt) REVERT: I 816 LYS cc_start: 0.6472 (OUTLIER) cc_final: 0.6254 (pmmt) REVERT: I 833 LEU cc_start: 0.8230 (mt) cc_final: 0.7997 (mm) REVERT: I 848 LEU cc_start: 0.7574 (mm) cc_final: 0.7269 (mp) REVERT: I 876 LEU cc_start: 0.8086 (tp) cc_final: 0.7853 (tt) REVERT: I 895 GLN cc_start: 0.6947 (OUTLIER) cc_final: 0.6714 (pt0) REVERT: I 1056 ARG cc_start: 0.8142 (ttt90) cc_final: 0.7901 (ttt90) REVERT: I 1073 GLN cc_start: 0.7837 (mp-120) cc_final: 0.7519 (mp-120) REVERT: I 1088 GLU cc_start: 0.7573 (pp20) cc_final: 0.7051 (pp20) REVERT: I 1116 ASN cc_start: 0.6862 (OUTLIER) cc_final: 0.6461 (m110) REVERT: F 54 ARG cc_start: 0.7542 (mmp80) cc_final: 0.7284 (mmp80) REVERT: F 57 LYS cc_start: 0.6442 (mmmt) cc_final: 0.5674 (tptm) REVERT: F 104 ILE cc_start: 0.8614 (OUTLIER) cc_final: 0.8254 (OUTLIER) REVERT: F 135 LYS cc_start: 0.6903 (mttp) cc_final: 0.6645 (mtmm) REVERT: F 220 VAL cc_start: 0.6884 (OUTLIER) cc_final: 0.6096 (p) REVERT: F 222 GLU cc_start: 0.6975 (pm20) cc_final: 0.6547 (pm20) REVERT: F 309 ASP cc_start: 0.7917 (t0) cc_final: 0.7623 (t0) REVERT: F 311 VAL cc_start: 0.8334 (t) cc_final: 0.7877 (p) REVERT: F 315 GLN cc_start: 0.7462 (mt0) cc_final: 0.7114 (mt0) REVERT: F 318 ASP cc_start: 0.6970 (OUTLIER) cc_final: 0.6462 (p0) REVERT: F 319 LYS cc_start: 0.7717 (mtpt) cc_final: 0.7285 (mmpt) REVERT: F 385 VAL cc_start: 0.6476 (OUTLIER) cc_final: 0.6200 (m) REVERT: F 452 LYS cc_start: 0.7231 (OUTLIER) cc_final: 0.6833 (mmmm) REVERT: F 490 GLU cc_start: 0.7372 (mp0) cc_final: 0.7132 (mm-30) REVERT: F 549 LEU cc_start: 0.7011 (mm) cc_final: 0.6765 (mt) REVERT: F 597 ASP cc_start: 0.7542 (m-30) cc_final: 0.7241 (m-30) REVERT: F 603 GLN cc_start: 0.7592 (mm-40) cc_final: 0.7274 (mm-40) REVERT: F 614 ARG cc_start: 0.7054 (mmm-85) cc_final: 0.6552 (mmt-90) REVERT: F 638 LEU cc_start: 0.7430 (OUTLIER) cc_final: 0.7042 (mt) REVERT: F 643 LYS cc_start: 0.8109 (tmmt) cc_final: 0.7824 (tmmt) REVERT: F 649 VAL cc_start: 0.7924 (OUTLIER) cc_final: 0.7394 (t) REVERT: F 743 LEU cc_start: 0.7955 (OUTLIER) cc_final: 0.7664 (mm) REVERT: F 751 GLU cc_start: 0.8196 (OUTLIER) cc_final: 0.7729 (pm20) REVERT: F 765 HIS cc_start: 0.4262 (m-70) cc_final: 0.3959 (m-70) REVERT: F 772 ARG cc_start: 0.8103 (mmm160) cc_final: 0.7789 (tpm170) REVERT: F 791 LYS cc_start: 0.8356 (ptmt) cc_final: 0.8002 (pttt) REVERT: F 817 HIS cc_start: 0.7576 (m90) cc_final: 0.7238 (m90) REVERT: F 873 LYS cc_start: 0.8144 (ptpp) cc_final: 0.7842 (pttt) REVERT: F 883 MET cc_start: 0.7322 (tpp) cc_final: 0.6770 (tpp) REVERT: F 884 GLU cc_start: 0.7390 (OUTLIER) cc_final: 0.6626 (pt0) REVERT: F 887 LEU cc_start: 0.8249 (OUTLIER) cc_final: 0.8035 (mt) REVERT: F 906 GLU cc_start: 0.7591 (mm-30) cc_final: 0.7051 (mm-30) REVERT: F 910 LEU cc_start: 0.8252 (OUTLIER) cc_final: 0.7841 (tp) REVERT: F 931 ASP cc_start: 0.7017 (m-30) cc_final: 0.6592 (m-30) REVERT: F 951 ARG cc_start: 0.7373 (OUTLIER) cc_final: 0.7080 (mtp-110) REVERT: F 961 LYS cc_start: 0.7578 (mttt) cc_final: 0.6965 (mttt) REVERT: F 977 MET cc_start: 0.7282 (tmt) cc_final: 0.7028 (tmt) REVERT: F 997 GLN cc_start: 0.8044 (tp40) cc_final: 0.7129 (tm-30) REVERT: F 1010 LEU cc_start: 0.8601 (mp) cc_final: 0.8244 (mp) REVERT: F 1032 PHE cc_start: 0.8248 (t80) cc_final: 0.8000 (t80) REVERT: F 1034 GLU cc_start: 0.7645 (pp20) cc_final: 0.7340 (pp20) REVERT: F 1035 PHE cc_start: 0.8391 (t80) cc_final: 0.7805 (t80) REVERT: F 1038 ASP cc_start: 0.7622 (m-30) cc_final: 0.7345 (p0) REVERT: F 1070 THR cc_start: 0.8103 (t) cc_final: 0.7744 (p) REVERT: F 1082 VAL cc_start: 0.8288 (t) cc_final: 0.8017 (m) REVERT: E 20 GLN cc_start: 0.7495 (mt0) cc_final: 0.7219 (tt0) REVERT: E 27 ASN cc_start: 0.3950 (OUTLIER) cc_final: 0.2841 (m-40) REVERT: E 39 GLN cc_start: 0.6347 (tm-30) cc_final: 0.6124 (tm-30) REVERT: E 85 MET cc_start: 0.6590 (tpp) cc_final: 0.6351 (mmt) REVERT: E 90 HIS cc_start: 0.6232 (m90) cc_final: 0.5946 (m90) REVERT: E 136 ASP cc_start: 0.6697 (p0) cc_final: 0.5924 (p0) REVERT: E 149 THR cc_start: 0.7621 (p) cc_final: 0.7338 (t) REVERT: E 210 GLU cc_start: 0.6458 (tp30) cc_final: 0.6160 (tp30) REVERT: E 284 ILE cc_start: 0.8021 (OUTLIER) cc_final: 0.7766 (pp) REVERT: E 310 ARG cc_start: 0.6596 (tpm170) cc_final: 0.6127 (tpm170) REVERT: E 382 GLU cc_start: 0.8317 (tp30) cc_final: 0.8028 (tm-30) REVERT: E 395 MET cc_start: 0.6879 (mtp) cc_final: 0.6608 (mtp) REVERT: E 460 ILE cc_start: 0.0668 (OUTLIER) cc_final: -0.0292 (tt) REVERT: E 474 GLN cc_start: 0.7856 (mm-40) cc_final: 0.7408 (tp40) REVERT: E 494 LEU cc_start: 0.5074 (mt) cc_final: 0.4766 (mt) REVERT: E 514 ARG cc_start: 0.8049 (mmm160) cc_final: 0.7512 (mmm-85) REVERT: E 590 GLN cc_start: 0.7004 (OUTLIER) cc_final: 0.6557 (pp30) REVERT: E 844 CYS cc_start: 0.7321 (p) cc_final: 0.6617 (m) REVERT: E 903 MET cc_start: 0.7013 (OUTLIER) cc_final: 0.6707 (pmm) REVERT: E 954 MET cc_start: 0.6207 (OUTLIER) cc_final: 0.5609 (mpt) REVERT: D 28 ILE cc_start: 0.3241 (OUTLIER) cc_final: 0.3010 (mm) REVERT: D 52 MET cc_start: 0.6584 (OUTLIER) cc_final: 0.6329 (ttp) REVERT: D 77 MET cc_start: -0.1203 (mmt) cc_final: -0.2320 (mmt) REVERT: G 131 MET cc_start: 0.6187 (mtp) cc_final: 0.5875 (mtp) REVERT: G 220 MET cc_start: 0.4867 (mtt) cc_final: 0.4437 (mtt) REVERT: G 238 MET cc_start: -0.0258 (OUTLIER) cc_final: -0.2450 (mpp) REVERT: L 8 GLU cc_start: 0.7652 (OUTLIER) cc_final: 0.7333 (tm-30) REVERT: L 37 MET cc_start: 0.3302 (pp-130) cc_final: 0.2449 (mmt) REVERT: L 69 PHE cc_start: 0.7877 (t80) cc_final: 0.7205 (t80) REVERT: L 124 GLU cc_start: 0.7775 (tm-30) cc_final: 0.7554 (tp30) REVERT: L 125 MET cc_start: 0.7500 (mtt) cc_final: 0.7115 (mtt) REVERT: K 25 ILE cc_start: 0.6684 (OUTLIER) cc_final: 0.6471 (tt) REVERT: K 49 LYS cc_start: 0.7745 (ttpp) cc_final: 0.7363 (ttmm) REVERT: K 67 LEU cc_start: 0.8586 (tp) cc_final: 0.8276 (mp) REVERT: K 69 GLU cc_start: 0.7483 (mm-30) cc_final: 0.7155 (mm-30) REVERT: K 77 ILE cc_start: 0.8789 (mt) cc_final: 0.8465 (pp) REVERT: K 78 LEU cc_start: 0.8249 (mt) cc_final: 0.7739 (mp) REVERT: K 107 MET cc_start: 0.5829 (mmm) cc_final: 0.4974 (mmm) REVERT: K 109 ARG cc_start: 0.6902 (mtp85) cc_final: 0.6202 (mtp85) REVERT: K 111 GLU cc_start: 0.7312 (mt-10) cc_final: 0.6884 (mt-10) REVERT: K 136 GLU cc_start: 0.7806 (tm-30) cc_final: 0.7290 (tm-30) REVERT: K 141 LEU cc_start: 0.8493 (OUTLIER) cc_final: 0.8238 (mp) REVERT: K 152 LYS cc_start: 0.6324 (OUTLIER) cc_final: 0.5773 (mtmt) REVERT: K 171 PHE cc_start: 0.7069 (m-10) cc_final: 0.6764 (m-10) REVERT: K 213 MET cc_start: 0.7294 (mmm) cc_final: 0.6820 (mmm) REVERT: K 232 HIS cc_start: 0.6956 (t-90) cc_final: 0.6348 (t-90) REVERT: K 238 MET cc_start: 0.7866 (ttp) cc_final: 0.7584 (ttp) REVERT: K 253 GLU cc_start: 0.8666 (pt0) cc_final: 0.8448 (pm20) REVERT: K 262 LYS cc_start: 0.8126 (mmtm) cc_final: 0.7857 (mmtm) REVERT: K 269 LEU cc_start: 0.7903 (OUTLIER) cc_final: 0.7394 (tm) REVERT: K 277 TYR cc_start: 0.7095 (OUTLIER) cc_final: 0.6741 (t80) REVERT: K 335 ARG cc_start: 0.8166 (mtp180) cc_final: 0.7689 (mmp-170) REVERT: K 353 ARG cc_start: 0.7506 (ttm-80) cc_final: 0.7230 (ttm-80) REVERT: K 355 TYR cc_start: 0.7533 (m-80) cc_final: 0.7195 (m-80) REVERT: K 374 THR cc_start: 0.8428 (p) cc_final: 0.8207 (t) REVERT: P 52 MET cc_start: 0.8231 (mmt) cc_final: 0.7594 (mmm) REVERT: P 55 GLU cc_start: 0.8027 (mm-30) cc_final: 0.7773 (mp0) REVERT: P 69 PHE cc_start: 0.7738 (t80) cc_final: 0.7315 (t80) REVERT: P 84 GLU cc_start: 0.8644 (mt-10) cc_final: 0.8162 (mt-10) REVERT: P 88 GLU cc_start: 0.8217 (mm-30) cc_final: 0.7517 (tp30) REVERT: O 24 GLU cc_start: 0.6282 (pt0) cc_final: 0.5796 (pt0) REVERT: O 33 VAL cc_start: 0.7655 (OUTLIER) cc_final: 0.6966 (p) REVERT: O 36 ARG cc_start: 0.6563 (mtm110) cc_final: 0.5152 (tmm-80) REVERT: O 50 VAL cc_start: 0.7309 (t) cc_final: 0.6917 (m) REVERT: O 67 LEU cc_start: 0.8224 (OUTLIER) cc_final: 0.8022 (mm) REVERT: O 99 PHE cc_start: 0.7190 (m-80) cc_final: 0.6722 (m-80) REVERT: O 109 ARG cc_start: 0.7678 (mtp85) cc_final: 0.7374 (mtp85) REVERT: O 129 LYS cc_start: 0.7814 (ptpp) cc_final: 0.7554 (pmtt) REVERT: O 138 ILE cc_start: 0.7738 (mp) cc_final: 0.7182 (tt) REVERT: O 152 LYS cc_start: 0.4999 (OUTLIER) cc_final: 0.4643 (mmtp) REVERT: O 165 LYS cc_start: 0.7140 (mmtp) cc_final: 0.6358 (mmmm) REVERT: O 220 MET cc_start: 0.7634 (mtt) cc_final: 0.7092 (mtt) REVERT: O 232 HIS cc_start: 0.7258 (t-90) cc_final: 0.6577 (t-90) REVERT: O 237 LEU cc_start: 0.8193 (OUTLIER) cc_final: 0.7934 (tm) REVERT: O 238 MET cc_start: 0.7985 (OUTLIER) cc_final: 0.7467 (mtp) REVERT: O 249 PHE cc_start: 0.5926 (m-80) cc_final: 0.5178 (m-80) REVERT: O 253 GLU cc_start: 0.8194 (pt0) cc_final: 0.7922 (pm20) REVERT: O 288 PHE cc_start: 0.7411 (m-80) cc_final: 0.7081 (m-80) REVERT: O 323 ARG cc_start: 0.8743 (tpm170) cc_final: 0.8028 (tpm170) outliers start: 434 outliers final: 290 residues processed: 2189 average time/residue: 1.4967 time to fit residues: 4518.0716 Evaluate side-chains 2255 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 358 poor density : 1897 time to evaluate : 6.806 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 44 THR Chi-restraints excluded: chain B residue 105 ASP Chi-restraints excluded: chain B residue 138 GLN Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 249 ILE Chi-restraints excluded: chain B residue 268 ASP Chi-restraints excluded: chain B residue 273 ASN Chi-restraints excluded: chain B residue 291 ASN Chi-restraints excluded: chain B residue 292 THR Chi-restraints excluded: chain B residue 377 VAL Chi-restraints excluded: chain B residue 449 ILE Chi-restraints excluded: chain B residue 493 LEU Chi-restraints excluded: chain B residue 505 ARG Chi-restraints excluded: chain B residue 519 THR Chi-restraints excluded: chain B residue 535 VAL Chi-restraints excluded: chain B residue 565 ILE Chi-restraints excluded: chain B residue 593 LEU Chi-restraints excluded: chain B residue 632 ASN Chi-restraints excluded: chain B residue 634 ILE Chi-restraints excluded: chain B residue 641 LEU Chi-restraints excluded: chain B residue 646 ILE Chi-restraints excluded: chain B residue 664 VAL Chi-restraints excluded: chain B residue 669 ASP Chi-restraints excluded: chain B residue 728 LEU Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 757 THR Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 777 LYS Chi-restraints excluded: chain B residue 811 THR Chi-restraints excluded: chain B residue 872 LEU Chi-restraints excluded: chain B residue 880 ILE Chi-restraints excluded: chain B residue 903 SER Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 963 LEU Chi-restraints excluded: chain B residue 998 ILE Chi-restraints excluded: chain B residue 1016 LEU Chi-restraints excluded: chain B residue 1023 ASP Chi-restraints excluded: chain B residue 1057 THR Chi-restraints excluded: chain B residue 1082 VAL Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 57 LEU Chi-restraints excluded: chain M residue 105 SER Chi-restraints excluded: chain M residue 140 VAL Chi-restraints excluded: chain M residue 151 SER Chi-restraints excluded: chain M residue 284 ILE Chi-restraints excluded: chain M residue 347 GLN Chi-restraints excluded: chain M residue 375 VAL Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 390 VAL Chi-restraints excluded: chain M residue 431 SER Chi-restraints excluded: chain M residue 473 VAL Chi-restraints excluded: chain M residue 488 CYS Chi-restraints excluded: chain M residue 509 LYS Chi-restraints excluded: chain M residue 521 THR Chi-restraints excluded: chain M residue 534 LEU Chi-restraints excluded: chain M residue 557 THR Chi-restraints excluded: chain M residue 563 THR Chi-restraints excluded: chain M residue 577 SER Chi-restraints excluded: chain M residue 600 GLN Chi-restraints excluded: chain M residue 604 LEU Chi-restraints excluded: chain M residue 841 ASP Chi-restraints excluded: chain M residue 842 GLU Chi-restraints excluded: chain M residue 848 LEU Chi-restraints excluded: chain M residue 855 THR Chi-restraints excluded: chain M residue 918 LEU Chi-restraints excluded: chain M residue 933 HIS Chi-restraints excluded: chain M residue 1118 VAL Chi-restraints excluded: chain M residue 1141 GLU Chi-restraints excluded: chain M residue 1199 THR Chi-restraints excluded: chain M residue 1211 VAL Chi-restraints excluded: chain A residue 6 ASN Chi-restraints excluded: chain A residue 20 GLN Chi-restraints excluded: chain A residue 71 LYS Chi-restraints excluded: chain A residue 94 ARG Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 156 ILE Chi-restraints excluded: chain A residue 162 VAL Chi-restraints excluded: chain A residue 214 GLU Chi-restraints excluded: chain A residue 220 VAL Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 263 VAL Chi-restraints excluded: chain A residue 283 ILE Chi-restraints excluded: chain A residue 288 GLN Chi-restraints excluded: chain A residue 318 LEU Chi-restraints excluded: chain A residue 330 LEU Chi-restraints excluded: chain A residue 353 GLU Chi-restraints excluded: chain A residue 381 ASP Chi-restraints excluded: chain A residue 418 LEU Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 439 VAL Chi-restraints excluded: chain A residue 451 ILE Chi-restraints excluded: chain A residue 492 MET Chi-restraints excluded: chain A residue 609 THR Chi-restraints excluded: chain A residue 888 MET Chi-restraints excluded: chain A residue 898 MET Chi-restraints excluded: chain A residue 903 MET Chi-restraints excluded: chain A residue 915 MET Chi-restraints excluded: chain A residue 1091 VAL Chi-restraints excluded: chain A residue 1118 VAL Chi-restraints excluded: chain A residue 1187 LEU Chi-restraints excluded: chain N residue 61 LEU Chi-restraints excluded: chain N residue 146 THR Chi-restraints excluded: chain N residue 220 VAL Chi-restraints excluded: chain N residue 312 LEU Chi-restraints excluded: chain N residue 331 LYS Chi-restraints excluded: chain N residue 367 ILE Chi-restraints excluded: chain N residue 392 LEU Chi-restraints excluded: chain N residue 417 VAL Chi-restraints excluded: chain N residue 464 ILE Chi-restraints excluded: chain N residue 467 VAL Chi-restraints excluded: chain N residue 480 SER Chi-restraints excluded: chain N residue 489 LEU Chi-restraints excluded: chain N residue 499 LEU Chi-restraints excluded: chain N residue 572 THR Chi-restraints excluded: chain N residue 573 VAL Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 626 ILE Chi-restraints excluded: chain N residue 634 ILE Chi-restraints excluded: chain N residue 635 LEU Chi-restraints excluded: chain N residue 660 ILE Chi-restraints excluded: chain N residue 665 VAL Chi-restraints excluded: chain N residue 740 GLN Chi-restraints excluded: chain N residue 757 THR Chi-restraints excluded: chain N residue 793 SER Chi-restraints excluded: chain N residue 849 ILE Chi-restraints excluded: chain N residue 866 GLU Chi-restraints excluded: chain N residue 873 LYS Chi-restraints excluded: chain N residue 875 ARG Chi-restraints excluded: chain N residue 943 ASP Chi-restraints excluded: chain N residue 957 ILE Chi-restraints excluded: chain N residue 958 VAL Chi-restraints excluded: chain N residue 973 THR Chi-restraints excluded: chain N residue 986 THR Chi-restraints excluded: chain N residue 1029 LYS Chi-restraints excluded: chain N residue 1057 THR Chi-restraints excluded: chain N residue 1092 ILE Chi-restraints excluded: chain J residue 56 VAL Chi-restraints excluded: chain J residue 175 VAL Chi-restraints excluded: chain J residue 196 THR Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 229 ASN Chi-restraints excluded: chain J residue 282 LEU Chi-restraints excluded: chain J residue 327 LYS Chi-restraints excluded: chain J residue 331 LYS Chi-restraints excluded: chain J residue 334 LEU Chi-restraints excluded: chain J residue 344 ASP Chi-restraints excluded: chain J residue 357 LEU Chi-restraints excluded: chain J residue 399 THR Chi-restraints excluded: chain J residue 432 SER Chi-restraints excluded: chain J residue 477 ARG Chi-restraints excluded: chain J residue 512 THR Chi-restraints excluded: chain J residue 515 ILE Chi-restraints excluded: chain J residue 536 LYS Chi-restraints excluded: chain J residue 543 ILE Chi-restraints excluded: chain J residue 557 ILE Chi-restraints excluded: chain J residue 573 VAL Chi-restraints excluded: chain J residue 665 VAL Chi-restraints excluded: chain J residue 747 LEU Chi-restraints excluded: chain J residue 757 THR Chi-restraints excluded: chain J residue 776 GLN Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 791 LYS Chi-restraints excluded: chain J residue 804 LEU Chi-restraints excluded: chain J residue 818 GLU Chi-restraints excluded: chain J residue 842 HIS Chi-restraints excluded: chain J residue 848 VAL Chi-restraints excluded: chain J residue 880 ILE Chi-restraints excluded: chain J residue 898 ASP Chi-restraints excluded: chain J residue 929 GLN Chi-restraints excluded: chain J residue 931 ASP Chi-restraints excluded: chain J residue 939 THR Chi-restraints excluded: chain J residue 972 MET Chi-restraints excluded: chain J residue 998 ILE Chi-restraints excluded: chain J residue 1020 ASP Chi-restraints excluded: chain J residue 1030 GLU Chi-restraints excluded: chain J residue 1066 CYS Chi-restraints excluded: chain J residue 1067 SER Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain I residue 92 MET Chi-restraints excluded: chain I residue 97 ASP Chi-restraints excluded: chain I residue 125 VAL Chi-restraints excluded: chain I residue 135 LEU Chi-restraints excluded: chain I residue 151 SER Chi-restraints excluded: chain I residue 230 VAL Chi-restraints excluded: chain I residue 270 VAL Chi-restraints excluded: chain I residue 283 ILE Chi-restraints excluded: chain I residue 303 THR Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 375 VAL Chi-restraints excluded: chain I residue 380 VAL Chi-restraints excluded: chain I residue 390 VAL Chi-restraints excluded: chain I residue 405 SER Chi-restraints excluded: chain I residue 433 VAL Chi-restraints excluded: chain I residue 501 HIS Chi-restraints excluded: chain I residue 523 GLN Chi-restraints excluded: chain I residue 527 GLN Chi-restraints excluded: chain I residue 562 ILE Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 788 THR Chi-restraints excluded: chain I residue 809 LEU Chi-restraints excluded: chain I residue 816 LYS Chi-restraints excluded: chain I residue 858 LEU Chi-restraints excluded: chain I residue 895 GLN Chi-restraints excluded: chain I residue 916 PHE Chi-restraints excluded: chain I residue 946 LEU Chi-restraints excluded: chain I residue 1116 ASN Chi-restraints excluded: chain I residue 1141 GLU Chi-restraints excluded: chain I residue 1160 ASP Chi-restraints excluded: chain F residue 61 LEU Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 104 ILE Chi-restraints excluded: chain F residue 170 LEU Chi-restraints excluded: chain F residue 172 ILE Chi-restraints excluded: chain F residue 220 VAL Chi-restraints excluded: chain F residue 265 ILE Chi-restraints excluded: chain F residue 281 SER Chi-restraints excluded: chain F residue 318 ASP Chi-restraints excluded: chain F residue 367 ILE Chi-restraints excluded: chain F residue 373 MET Chi-restraints excluded: chain F residue 385 VAL Chi-restraints excluded: chain F residue 452 LYS Chi-restraints excluded: chain F residue 458 LEU Chi-restraints excluded: chain F residue 471 VAL Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain F residue 474 LYS Chi-restraints excluded: chain F residue 479 VAL Chi-restraints excluded: chain F residue 495 VAL Chi-restraints excluded: chain F residue 497 VAL Chi-restraints excluded: chain F residue 517 THR Chi-restraints excluded: chain F residue 526 ILE Chi-restraints excluded: chain F residue 539 LEU Chi-restraints excluded: chain F residue 591 VAL Chi-restraints excluded: chain F residue 593 LEU Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 649 VAL Chi-restraints excluded: chain F residue 743 LEU Chi-restraints excluded: chain F residue 751 GLU Chi-restraints excluded: chain F residue 842 HIS Chi-restraints excluded: chain F residue 884 GLU Chi-restraints excluded: chain F residue 887 LEU Chi-restraints excluded: chain F residue 903 SER Chi-restraints excluded: chain F residue 910 LEU Chi-restraints excluded: chain F residue 914 ILE Chi-restraints excluded: chain F residue 920 ASN Chi-restraints excluded: chain F residue 926 ASN Chi-restraints excluded: chain F residue 951 ARG Chi-restraints excluded: chain F residue 973 THR Chi-restraints excluded: chain F residue 974 MET Chi-restraints excluded: chain F residue 982 LEU Chi-restraints excluded: chain F residue 989 ASN Chi-restraints excluded: chain F residue 1054 PHE Chi-restraints excluded: chain F residue 1057 THR Chi-restraints excluded: chain F residue 1067 SER Chi-restraints excluded: chain F residue 1078 LEU Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 27 ASN Chi-restraints excluded: chain E residue 29 VAL Chi-restraints excluded: chain E residue 63 LYS Chi-restraints excluded: chain E residue 71 LYS Chi-restraints excluded: chain E residue 89 LEU Chi-restraints excluded: chain E residue 151 SER Chi-restraints excluded: chain E residue 156 ILE Chi-restraints excluded: chain E residue 215 LEU Chi-restraints excluded: chain E residue 260 LEU Chi-restraints excluded: chain E residue 270 VAL Chi-restraints excluded: chain E residue 280 LYS Chi-restraints excluded: chain E residue 284 ILE Chi-restraints excluded: chain E residue 334 TYR Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 390 VAL Chi-restraints excluded: chain E residue 400 HIS Chi-restraints excluded: chain E residue 411 SER Chi-restraints excluded: chain E residue 460 ILE Chi-restraints excluded: chain E residue 483 TYR Chi-restraints excluded: chain E residue 551 CYS Chi-restraints excluded: chain E residue 590 GLN Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 610 THR Chi-restraints excluded: chain E residue 614 THR Chi-restraints excluded: chain E residue 893 LEU Chi-restraints excluded: chain E residue 903 MET Chi-restraints excluded: chain E residue 933 HIS Chi-restraints excluded: chain E residue 954 MET Chi-restraints excluded: chain E residue 959 HIS Chi-restraints excluded: chain E residue 1118 VAL Chi-restraints excluded: chain E residue 1149 ILE Chi-restraints excluded: chain E residue 1200 MET Chi-restraints excluded: chain E residue 1201 THR Chi-restraints excluded: chain D residue 19 LEU Chi-restraints excluded: chain D residue 28 ILE Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 52 MET Chi-restraints excluded: chain D residue 72 MET Chi-restraints excluded: chain D residue 145 MET Chi-restraints excluded: chain C residue 15 ASP Chi-restraints excluded: chain C residue 88 ILE Chi-restraints excluded: chain C residue 141 LEU Chi-restraints excluded: chain C residue 146 ILE Chi-restraints excluded: chain C residue 238 MET Chi-restraints excluded: chain C residue 260 THR Chi-restraints excluded: chain C residue 278 THR Chi-restraints excluded: chain C residue 340 LEU Chi-restraints excluded: chain H residue 70 LEU Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 38 ILE Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 99 PHE Chi-restraints excluded: chain G residue 105 ASP Chi-restraints excluded: chain G residue 107 MET Chi-restraints excluded: chain G residue 141 LEU Chi-restraints excluded: chain G residue 162 MET Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 196 ILE Chi-restraints excluded: chain G residue 238 MET Chi-restraints excluded: chain G residue 269 LEU Chi-restraints excluded: chain L residue 7 GLU Chi-restraints excluded: chain L residue 8 GLU Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 33 LEU Chi-restraints excluded: chain L residue 53 ILE Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain K residue 25 ILE Chi-restraints excluded: chain K residue 75 VAL Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain K residue 116 LEU Chi-restraints excluded: chain K residue 123 SER Chi-restraints excluded: chain K residue 129 LYS Chi-restraints excluded: chain K residue 134 LEU Chi-restraints excluded: chain K residue 141 LEU Chi-restraints excluded: chain K residue 152 LYS Chi-restraints excluded: chain K residue 204 HIS Chi-restraints excluded: chain K residue 219 ILE Chi-restraints excluded: chain K residue 220 MET Chi-restraints excluded: chain K residue 227 SER Chi-restraints excluded: chain K residue 260 THR Chi-restraints excluded: chain K residue 264 LEU Chi-restraints excluded: chain K residue 269 LEU Chi-restraints excluded: chain K residue 271 VAL Chi-restraints excluded: chain K residue 277 TYR Chi-restraints excluded: chain K residue 278 THR Chi-restraints excluded: chain K residue 347 ILE Chi-restraints excluded: chain O residue 25 ILE Chi-restraints excluded: chain O residue 33 VAL Chi-restraints excluded: chain O residue 67 LEU Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 107 MET Chi-restraints excluded: chain O residue 152 LYS Chi-restraints excluded: chain O residue 223 LEU Chi-restraints excluded: chain O residue 237 LEU Chi-restraints excluded: chain O residue 238 MET Chi-restraints excluded: chain O residue 260 THR Chi-restraints excluded: chain O residue 264 LEU Chi-restraints excluded: chain O residue 347 ILE Chi-restraints excluded: chain O residue 374 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 594 optimal weight: 0.8980 chunk 957 optimal weight: 0.9990 chunk 584 optimal weight: 0.0030 chunk 454 optimal weight: 0.7980 chunk 665 optimal weight: 6.9990 chunk 1004 optimal weight: 2.9990 chunk 924 optimal weight: 7.9990 chunk 799 optimal weight: 3.9990 chunk 83 optimal weight: 0.0970 chunk 617 optimal weight: 0.9990 chunk 490 optimal weight: 0.9990 overall best weight: 0.5590 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 51 HIS ** B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 275 ASN ** B 496 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 511 ASN ** B 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 532 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 600 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 851 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1056 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 90 HIS M 386 ASN M 501 HIS ** M 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 590 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 163 ASN ** A 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 853 HIS N 422 ASN N 423 ASN ** N 504 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 511 ASN N 544 ASN ** N 600 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 612 HIS ** N 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 817 HIS N 856 HIS ** N 863 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 997 GLN ** N1019 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 141 GLN ** J 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 228 ASN ** J 522 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 532 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 544 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 799 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 864 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 929 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 935 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 947 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 989 ASN ** I 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 441 GLN ** I 489 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 523 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 529 GLN ** I1073 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I1143 HIS F 51 HIS F 273 ASN ** F 384 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 478 ASN ** F 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 507 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 740 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 809 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 579 ASN ** E 956 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 43 ASN ** K 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 235 GLN ** P 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6870 moved from start: 0.3499 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 83144 Z= 0.229 Angle : 0.786 39.562 112548 Z= 0.369 Chirality : 0.045 0.360 12504 Planarity : 0.005 0.090 14528 Dihedral : 5.340 59.658 11172 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 19.83 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.07 % Favored : 96.92 % Rotamer: Outliers : 4.08 % Allowed : 31.99 % Favored : 63.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.19 (0.08), residues: 10068 helix: 0.23 (0.07), residues: 5172 sheet: -0.61 (0.26), residues: 356 loop : -0.34 (0.09), residues: 4540 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.113 0.002 TRP A 328 HIS 0.009 0.001 HIS B 765 PHE 0.034 0.002 PHE A 170 TYR 0.039 0.001 TYR B 213 ARG 0.020 0.001 ARG A 821 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 20136 Ramachandran restraints generated. 10068 Oldfield, 0 Emsley, 10068 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2272 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 366 poor density : 1906 time to evaluate : 7.242 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 54 ARG cc_start: 0.7143 (mtp85) cc_final: 0.6921 (mpp80) REVERT: B 105 ASP cc_start: 0.5915 (OUTLIER) cc_final: 0.5124 (t0) REVERT: B 108 LYS cc_start: 0.7640 (mttp) cc_final: 0.7245 (mtmm) REVERT: B 138 GLN cc_start: 0.6950 (OUTLIER) cc_final: 0.6663 (pp30) REVERT: B 262 TRP cc_start: 0.8210 (p90) cc_final: 0.7716 (p90) REVERT: B 275 ASN cc_start: 0.8242 (m-40) cc_final: 0.7920 (m110) REVERT: B 286 GLU cc_start: 0.6697 (tm-30) cc_final: 0.6058 (tm-30) REVERT: B 310 GLU cc_start: 0.7512 (tp30) cc_final: 0.7154 (tp30) REVERT: B 354 GLU cc_start: 0.6492 (tt0) cc_final: 0.5588 (tp30) REVERT: B 372 MET cc_start: 0.8113 (tpp) cc_final: 0.7829 (mpp) REVERT: B 443 TRP cc_start: 0.7147 (t60) cc_final: 0.6534 (t60) REVERT: B 493 LEU cc_start: 0.7925 (OUTLIER) cc_final: 0.7680 (tp) REVERT: B 607 GLN cc_start: 0.7228 (tp40) cc_final: 0.7018 (tp40) REVERT: B 634 ILE cc_start: 0.8354 (OUTLIER) cc_final: 0.8148 (pt) REVERT: B 732 ASN cc_start: 0.6215 (OUTLIER) cc_final: 0.5680 (m110) REVERT: B 748 LEU cc_start: 0.6634 (OUTLIER) cc_final: 0.6045 (mm) REVERT: B 777 LYS cc_start: 0.7691 (OUTLIER) cc_final: 0.7365 (mtpp) REVERT: B 820 GLU cc_start: 0.6809 (mp0) cc_final: 0.6476 (mp0) REVERT: B 846 GLU cc_start: 0.7058 (mm-30) cc_final: 0.6823 (mm-30) REVERT: B 850 GLN cc_start: 0.8038 (pt0) cc_final: 0.7665 (mp10) REVERT: B 874 ILE cc_start: 0.8629 (mm) cc_final: 0.8190 (pp) REVERT: B 878 TRP cc_start: 0.6982 (m-90) cc_final: 0.6743 (m-90) REVERT: B 880 ILE cc_start: 0.8545 (OUTLIER) cc_final: 0.8277 (tp) REVERT: B 908 LYS cc_start: 0.8504 (tttp) cc_final: 0.8151 (tttm) REVERT: B 910 LEU cc_start: 0.8664 (tp) cc_final: 0.8144 (tp) REVERT: B 934 LEU cc_start: 0.8409 (tp) cc_final: 0.7957 (tm) REVERT: B 935 ASN cc_start: 0.8131 (m-40) cc_final: 0.7894 (m-40) REVERT: B 950 GLU cc_start: 0.7360 (mm-30) cc_final: 0.6960 (mm-30) REVERT: B 958 VAL cc_start: 0.8245 (t) cc_final: 0.7982 (m) REVERT: B 961 LYS cc_start: 0.7590 (mmmm) cc_final: 0.7270 (mppt) REVERT: B 997 GLN cc_start: 0.7936 (mm-40) cc_final: 0.7646 (tp40) REVERT: B 998 ILE cc_start: 0.8233 (tt) cc_final: 0.8020 (tp) REVERT: B 1029 LYS cc_start: 0.8527 (tppt) cc_final: 0.7996 (tppt) REVERT: B 1034 GLU cc_start: 0.7357 (tp30) cc_final: 0.7041 (tp30) REVERT: B 1051 MET cc_start: 0.6987 (mtp) cc_final: 0.6600 (mtp) REVERT: B 1055 TYR cc_start: 0.7021 (m-80) cc_final: 0.6576 (m-80) REVERT: M 38 ASP cc_start: 0.7031 (m-30) cc_final: 0.6817 (m-30) REVERT: M 298 ARG cc_start: 0.7639 (mmt90) cc_final: 0.7281 (mtt90) REVERT: M 322 GLU cc_start: 0.7464 (tt0) cc_final: 0.6767 (tt0) REVERT: M 360 ILE cc_start: 0.7798 (mm) cc_final: 0.7312 (mm) REVERT: M 386 ASN cc_start: 0.7734 (t0) cc_final: 0.7258 (t0) REVERT: M 415 GLU cc_start: 0.7737 (mp0) cc_final: 0.7507 (mt-10) REVERT: M 458 LYS cc_start: 0.8649 (mppt) cc_final: 0.8415 (mppt) REVERT: M 492 MET cc_start: 0.8357 (mtp) cc_final: 0.8020 (mtm) REVERT: M 541 GLU cc_start: 0.7673 (tp30) cc_final: 0.7369 (tp30) REVERT: M 816 LYS cc_start: 0.8024 (mptp) cc_final: 0.7631 (mmtp) REVERT: M 828 TYR cc_start: 0.7564 (t80) cc_final: 0.7338 (t80) REVERT: M 841 ASP cc_start: 0.6212 (OUTLIER) cc_final: 0.5583 (p0) REVERT: M 842 GLU cc_start: 0.6616 (OUTLIER) cc_final: 0.5848 (pm20) REVERT: M 915 MET cc_start: 0.6414 (mtp) cc_final: 0.6128 (mtp) REVERT: M 1090 PHE cc_start: 0.7085 (m-80) cc_final: 0.6686 (m-80) REVERT: M 1112 GLU cc_start: 0.7864 (mt-10) cc_final: 0.7411 (mt-10) REVERT: M 1179 ASP cc_start: 0.7858 (t70) cc_final: 0.7624 (t0) REVERT: A 12 ASP cc_start: 0.5848 (m-30) cc_final: 0.5524 (m-30) REVERT: A 39 GLN cc_start: 0.7542 (tp-100) cc_final: 0.7069 (tp40) REVERT: A 51 ILE cc_start: 0.7909 (tp) cc_final: 0.7557 (tp) REVERT: A 63 LYS cc_start: 0.8311 (mtpp) cc_final: 0.7907 (ttmm) REVERT: A 68 ASP cc_start: 0.7857 (t70) cc_final: 0.7636 (t0) REVERT: A 78 GLU cc_start: 0.7540 (mt-10) cc_final: 0.7192 (mt-10) REVERT: A 95 GLN cc_start: 0.6951 (OUTLIER) cc_final: 0.6202 (mt0) REVERT: A 115 LYS cc_start: 0.7596 (ptpt) cc_final: 0.7128 (ptpt) REVERT: A 181 PHE cc_start: 0.7023 (m-80) cc_final: 0.6582 (m-80) REVERT: A 198 ASN cc_start: 0.7612 (t0) cc_final: 0.7193 (t0) REVERT: A 220 VAL cc_start: 0.8534 (OUTLIER) cc_final: 0.8193 (t) REVERT: A 237 HIS cc_start: 0.7359 (m-70) cc_final: 0.6966 (m-70) REVERT: A 262 VAL cc_start: 0.7584 (t) cc_final: 0.7239 (m) REVERT: A 277 GLU cc_start: 0.7514 (tp30) cc_final: 0.7263 (tp30) REVERT: A 284 ILE cc_start: 0.7537 (mm) cc_final: 0.7045 (tp) REVERT: A 291 TYR cc_start: 0.7311 (m-80) cc_final: 0.6973 (m-80) REVERT: A 336 ILE cc_start: 0.8244 (pp) cc_final: 0.7996 (pp) REVERT: A 349 GLN cc_start: 0.7823 (pt0) cc_final: 0.7432 (pm20) REVERT: A 352 LYS cc_start: 0.8305 (ttpp) cc_final: 0.7757 (ttpp) REVERT: A 353 GLU cc_start: 0.7562 (OUTLIER) cc_final: 0.7145 (mp0) REVERT: A 388 HIS cc_start: 0.6916 (m-70) cc_final: 0.6400 (m-70) REVERT: A 401 MET cc_start: 0.5676 (pmm) cc_final: 0.5453 (pmm) REVERT: A 429 ARG cc_start: 0.7619 (ptt-90) cc_final: 0.7407 (ptt-90) REVERT: A 492 MET cc_start: 0.6778 (OUTLIER) cc_final: 0.6269 (tpt) REVERT: A 493 LYS cc_start: 0.7527 (OUTLIER) cc_final: 0.6703 (ptmm) REVERT: A 511 TYR cc_start: 0.7442 (m-10) cc_final: 0.7191 (m-10) REVERT: A 589 MET cc_start: 0.7815 (mtm) cc_final: 0.7413 (mtm) REVERT: A 593 TYR cc_start: 0.6217 (t80) cc_final: 0.5917 (t80) REVERT: A 594 PHE cc_start: 0.6403 (t80) cc_final: 0.5687 (t80) REVERT: A 619 MET cc_start: 0.6777 (mmm) cc_final: 0.6219 (mmm) REVERT: A 822 HIS cc_start: 0.7164 (t-90) cc_final: 0.6714 (t-90) REVERT: A 853 HIS cc_start: 0.7029 (m-70) cc_final: 0.6294 (m-70) REVERT: A 888 MET cc_start: 0.6433 (OUTLIER) cc_final: 0.6148 (tmm) REVERT: A 905 MET cc_start: 0.8339 (ptp) cc_final: 0.8017 (pmm) REVERT: A 1157 ILE cc_start: 0.5449 (tt) cc_final: 0.4973 (mt) REVERT: N 141 GLN cc_start: 0.7895 (mt0) cc_final: 0.7519 (mt0) REVERT: N 311 VAL cc_start: 0.8552 (t) cc_final: 0.8228 (p) REVERT: N 312 LEU cc_start: 0.8267 (OUTLIER) cc_final: 0.7920 (tt) REVERT: N 313 PHE cc_start: 0.8292 (t80) cc_final: 0.7826 (t80) REVERT: N 355 ILE cc_start: 0.8781 (mp) cc_final: 0.8542 (mm) REVERT: N 379 ARG cc_start: 0.7973 (mtt90) cc_final: 0.7750 (mmm160) REVERT: N 480 SER cc_start: 0.6937 (OUTLIER) cc_final: 0.5981 (t) REVERT: N 499 LEU cc_start: 0.8089 (OUTLIER) cc_final: 0.7868 (mp) REVERT: N 505 ARG cc_start: 0.7488 (OUTLIER) cc_final: 0.7131 (ttp-170) REVERT: N 540 GLN cc_start: 0.7735 (mp-120) cc_final: 0.7401 (mm110) REVERT: N 634 ILE cc_start: 0.7152 (OUTLIER) cc_final: 0.6922 (tt) REVERT: N 660 ILE cc_start: 0.8362 (OUTLIER) cc_final: 0.7982 (mt) REVERT: N 765 HIS cc_start: 0.7892 (t-90) cc_final: 0.7672 (t70) REVERT: N 772 ARG cc_start: 0.7503 (tpt170) cc_final: 0.7123 (tpt170) REVERT: N 776 GLN cc_start: 0.8070 (tm-30) cc_final: 0.7383 (tm-30) REVERT: N 780 LEU cc_start: 0.7931 (tp) cc_final: 0.7427 (mm) REVERT: N 820 GLU cc_start: 0.7004 (mp0) cc_final: 0.6350 (mp0) REVERT: N 831 ILE cc_start: 0.7910 (mm) cc_final: 0.7421 (tp) REVERT: N 834 ILE cc_start: 0.7362 (mt) cc_final: 0.6957 (pt) REVERT: N 844 GLU cc_start: 0.7311 (mp0) cc_final: 0.6963 (pm20) REVERT: N 866 GLU cc_start: 0.7142 (OUTLIER) cc_final: 0.6750 (mp0) REVERT: N 888 GLN cc_start: 0.7537 (mm-40) cc_final: 0.7252 (mm-40) REVERT: N 898 ASP cc_start: 0.7145 (m-30) cc_final: 0.6879 (t70) REVERT: N 915 LEU cc_start: 0.7535 (mm) cc_final: 0.7262 (mp) REVERT: N 942 TYR cc_start: 0.7519 (m-80) cc_final: 0.7267 (m-80) REVERT: N 947 GLN cc_start: 0.8296 (mt0) cc_final: 0.7878 (mp10) REVERT: N 1008 ILE cc_start: 0.8506 (mm) cc_final: 0.8202 (mp) REVERT: N 1029 LYS cc_start: 0.8164 (OUTLIER) cc_final: 0.7904 (ttmm) REVERT: N 1037 LYS cc_start: 0.7847 (ptmm) cc_final: 0.7606 (ptpp) REVERT: N 1075 ASN cc_start: 0.8115 (t0) cc_final: 0.7907 (t0) REVERT: N 1078 LEU cc_start: 0.8242 (mp) cc_final: 0.8032 (mm) REVERT: J 233 GLU cc_start: 0.7617 (tp30) cc_final: 0.7407 (tp30) REVERT: J 263 SER cc_start: 0.8214 (m) cc_final: 0.7965 (t) REVERT: J 331 LYS cc_start: 0.8025 (OUTLIER) cc_final: 0.7758 (mtpt) REVERT: J 386 GLN cc_start: 0.7856 (tp40) cc_final: 0.7580 (mm-40) REVERT: J 388 TYR cc_start: 0.8372 (m-80) cc_final: 0.6996 (m-80) REVERT: J 456 ASP cc_start: 0.7481 (t0) cc_final: 0.6797 (t0) REVERT: J 777 LYS cc_start: 0.7866 (mmmm) cc_final: 0.7500 (mmtm) REVERT: J 791 LYS cc_start: 0.6179 (OUTLIER) cc_final: 0.5877 (tptp) REVERT: J 818 GLU cc_start: 0.5093 (OUTLIER) cc_final: 0.4815 (pt0) REVERT: J 851 GLN cc_start: 0.7542 (mm-40) cc_final: 0.7139 (mt0) REVERT: J 878 TRP cc_start: 0.6771 (m-90) cc_final: 0.6312 (m-90) REVERT: J 884 GLU cc_start: 0.7059 (tt0) cc_final: 0.6794 (tt0) REVERT: J 890 ARG cc_start: 0.7415 (ttm170) cc_final: 0.7196 (ptp-110) REVERT: J 909 GLN cc_start: 0.7710 (mm-40) cc_final: 0.7485 (tp-100) REVERT: J 914 ILE cc_start: 0.8308 (tt) cc_final: 0.8063 (pt) REVERT: J 923 CYS cc_start: 0.7930 (t) cc_final: 0.7701 (t) REVERT: J 950 GLU cc_start: 0.7470 (mt-10) cc_final: 0.6833 (mt-10) REVERT: J 966 GLN cc_start: 0.7575 (mm-40) cc_final: 0.7288 (mp10) REVERT: J 984 GLU cc_start: 0.7734 (mm-30) cc_final: 0.7475 (mm-30) REVERT: J 998 ILE cc_start: 0.8586 (OUTLIER) cc_final: 0.8168 (tp) REVERT: J 1001 GLU cc_start: 0.7385 (mt-10) cc_final: 0.7065 (pt0) REVERT: J 1021 LYS cc_start: 0.7738 (mtmt) cc_final: 0.7499 (mtmt) REVERT: J 1026 ARG cc_start: 0.7490 (ttm-80) cc_final: 0.6840 (mtp85) REVERT: J 1027 LEU cc_start: 0.7981 (mt) cc_final: 0.7666 (mt) REVERT: J 1030 GLU cc_start: 0.7071 (OUTLIER) cc_final: 0.6700 (pp20) REVERT: J 1056 ASN cc_start: 0.7449 (m-40) cc_final: 0.7198 (p0) REVERT: J 1071 LYS cc_start: 0.8225 (ttmm) cc_final: 0.7982 (ptmm) REVERT: J 1074 MET cc_start: 0.7318 (mmm) cc_final: 0.7086 (mmm) REVERT: I 226 SER cc_start: 0.8312 (m) cc_final: 0.8057 (t) REVERT: I 283 ILE cc_start: 0.8134 (OUTLIER) cc_final: 0.7874 (mt) REVERT: I 297 LEU cc_start: 0.7778 (mt) cc_final: 0.7514 (mp) REVERT: I 346 GLU cc_start: 0.7391 (pp20) cc_final: 0.7072 (pp20) REVERT: I 435 LYS cc_start: 0.7622 (mttt) cc_final: 0.7339 (mtmt) REVERT: I 527 GLN cc_start: 0.7707 (OUTLIER) cc_final: 0.7472 (mm-40) REVERT: I 536 ASN cc_start: 0.7435 (m-40) cc_final: 0.7046 (m-40) REVERT: I 538 MET cc_start: 0.7973 (mmm) cc_final: 0.7356 (tpt) REVERT: I 543 LEU cc_start: 0.7746 (tp) cc_final: 0.7403 (tp) REVERT: I 546 ASP cc_start: 0.7653 (p0) cc_final: 0.7040 (p0) REVERT: I 789 MET cc_start: 0.6949 (ttt) cc_final: 0.6436 (ttt) REVERT: I 833 LEU cc_start: 0.8201 (mt) cc_final: 0.7970 (mm) REVERT: I 848 LEU cc_start: 0.7489 (mm) cc_final: 0.7158 (mp) REVERT: I 852 LYS cc_start: 0.7664 (mmtm) cc_final: 0.7415 (tppt) REVERT: I 905 MET cc_start: 0.7587 (OUTLIER) cc_final: 0.7004 (ttm) REVERT: I 1056 ARG cc_start: 0.8113 (ttt90) cc_final: 0.7599 (mpp-170) REVERT: I 1073 GLN cc_start: 0.7829 (mp-120) cc_final: 0.7555 (mp-120) REVERT: I 1088 GLU cc_start: 0.7469 (pp20) cc_final: 0.7094 (pp20) REVERT: I 1116 ASN cc_start: 0.6984 (OUTLIER) cc_final: 0.6663 (m110) REVERT: I 1141 GLU cc_start: 0.7013 (OUTLIER) cc_final: 0.6414 (mt-10) REVERT: F 57 LYS cc_start: 0.6166 (mmmt) cc_final: 0.5486 (mmtt) REVERT: F 104 ILE cc_start: 0.8581 (OUTLIER) cc_final: 0.8232 (OUTLIER) REVERT: F 135 LYS cc_start: 0.6952 (mttp) cc_final: 0.6690 (mtmm) REVERT: F 220 VAL cc_start: 0.6846 (OUTLIER) cc_final: 0.6058 (p) REVERT: F 222 GLU cc_start: 0.6902 (pm20) cc_final: 0.6508 (pm20) REVERT: F 309 ASP cc_start: 0.7872 (t0) cc_final: 0.7575 (t0) REVERT: F 311 VAL cc_start: 0.8301 (t) cc_final: 0.7845 (p) REVERT: F 315 GLN cc_start: 0.7485 (mt0) cc_final: 0.7219 (mt0) REVERT: F 318 ASP cc_start: 0.6961 (OUTLIER) cc_final: 0.6463 (p0) REVERT: F 319 LYS cc_start: 0.7651 (mtpt) cc_final: 0.7284 (mtpp) REVERT: F 452 LYS cc_start: 0.7187 (OUTLIER) cc_final: 0.6798 (mmmm) REVERT: F 490 GLU cc_start: 0.7359 (mp0) cc_final: 0.7115 (mm-30) REVERT: F 549 LEU cc_start: 0.6962 (mm) cc_final: 0.6731 (mt) REVERT: F 555 ARG cc_start: 0.6809 (ptm-80) cc_final: 0.6573 (ptm-80) REVERT: F 597 ASP cc_start: 0.7550 (m-30) cc_final: 0.7246 (m-30) REVERT: F 603 GLN cc_start: 0.7584 (mm-40) cc_final: 0.7271 (mm-40) REVERT: F 614 ARG cc_start: 0.7031 (mmm-85) cc_final: 0.6337 (mmt-90) REVERT: F 638 LEU cc_start: 0.7352 (OUTLIER) cc_final: 0.6966 (mt) REVERT: F 643 LYS cc_start: 0.8085 (tmmt) cc_final: 0.7802 (tmmt) REVERT: F 649 VAL cc_start: 0.7831 (OUTLIER) cc_final: 0.7285 (t) REVERT: F 743 LEU cc_start: 0.7926 (OUTLIER) cc_final: 0.7638 (mm) REVERT: F 751 GLU cc_start: 0.8156 (OUTLIER) cc_final: 0.7674 (pm20) REVERT: F 772 ARG cc_start: 0.8081 (mmm160) cc_final: 0.7746 (tpm170) REVERT: F 791 LYS cc_start: 0.8315 (ptmt) cc_final: 0.7975 (pttt) REVERT: F 817 HIS cc_start: 0.7573 (m90) cc_final: 0.7200 (m90) REVERT: F 873 LYS cc_start: 0.8114 (ptpp) cc_final: 0.7843 (pttt) REVERT: F 883 MET cc_start: 0.7274 (tpp) cc_final: 0.6703 (tpp) REVERT: F 884 GLU cc_start: 0.7330 (OUTLIER) cc_final: 0.6611 (pt0) REVERT: F 906 GLU cc_start: 0.7583 (mm-30) cc_final: 0.7033 (mm-30) REVERT: F 910 LEU cc_start: 0.8194 (OUTLIER) cc_final: 0.7796 (tp) REVERT: F 931 ASP cc_start: 0.7086 (m-30) cc_final: 0.6633 (m-30) REVERT: F 951 ARG cc_start: 0.7405 (OUTLIER) cc_final: 0.7090 (mtp-110) REVERT: F 961 LYS cc_start: 0.7579 (mttt) cc_final: 0.6976 (mttt) REVERT: F 977 MET cc_start: 0.7302 (tmt) cc_final: 0.7057 (tmt) REVERT: F 982 LEU cc_start: 0.8453 (OUTLIER) cc_final: 0.8177 (pp) REVERT: F 997 GLN cc_start: 0.8037 (tp40) cc_final: 0.7141 (tm-30) REVERT: F 1032 PHE cc_start: 0.8224 (t80) cc_final: 0.7952 (t80) REVERT: F 1035 PHE cc_start: 0.8359 (t80) cc_final: 0.7912 (t80) REVERT: F 1038 ASP cc_start: 0.7617 (m-30) cc_final: 0.7281 (p0) REVERT: F 1070 THR cc_start: 0.8018 (t) cc_final: 0.7704 (p) REVERT: F 1082 VAL cc_start: 0.8270 (t) cc_final: 0.7988 (m) REVERT: E 10 ARG cc_start: 0.7372 (mmm160) cc_final: 0.7054 (tpm-80) REVERT: E 16 ARG cc_start: 0.7345 (ptp-110) cc_final: 0.6776 (mtm110) REVERT: E 20 GLN cc_start: 0.7371 (mt0) cc_final: 0.7129 (tt0) REVERT: E 39 GLN cc_start: 0.6452 (tm-30) cc_final: 0.6187 (tm-30) REVERT: E 85 MET cc_start: 0.6621 (tpp) cc_final: 0.6287 (mmt) REVERT: E 136 ASP cc_start: 0.6620 (p0) cc_final: 0.5887 (p0) REVERT: E 149 THR cc_start: 0.7605 (p) cc_final: 0.7316 (t) REVERT: E 210 GLU cc_start: 0.6411 (tp30) cc_final: 0.5840 (tp30) REVERT: E 228 ILE cc_start: 0.6773 (mm) cc_final: 0.6456 (tt) REVERT: E 284 ILE cc_start: 0.8017 (OUTLIER) cc_final: 0.7768 (pp) REVERT: E 310 ARG cc_start: 0.6546 (tpm170) cc_final: 0.6081 (tpm170) REVERT: E 382 GLU cc_start: 0.8290 (tp30) cc_final: 0.8013 (tm-30) REVERT: E 395 MET cc_start: 0.7013 (mtp) cc_final: 0.6754 (mtp) REVERT: E 400 HIS cc_start: 0.5344 (t70) cc_final: 0.5092 (OUTLIER) REVERT: E 407 TYR cc_start: 0.7993 (t80) cc_final: 0.7777 (t80) REVERT: E 460 ILE cc_start: 0.0726 (OUTLIER) cc_final: -0.0225 (tt) REVERT: E 483 TYR cc_start: 0.6142 (OUTLIER) cc_final: 0.5848 (t80) REVERT: E 494 LEU cc_start: 0.5029 (mt) cc_final: 0.4741 (mt) REVERT: E 514 ARG cc_start: 0.8024 (mmm160) cc_final: 0.7554 (mmm-85) REVERT: E 589 MET cc_start: 0.7198 (mtm) cc_final: 0.6487 (mpp) REVERT: E 590 GLN cc_start: 0.6866 (OUTLIER) cc_final: 0.6453 (pp30) REVERT: E 844 CYS cc_start: 0.7344 (p) cc_final: 0.6721 (m) REVERT: E 903 MET cc_start: 0.7015 (OUTLIER) cc_final: 0.6705 (pmm) REVERT: E 915 MET cc_start: 0.4778 (ttt) cc_final: 0.4466 (tmm) REVERT: E 947 MET cc_start: 0.8181 (tmm) cc_final: 0.7785 (ppp) REVERT: E 954 MET cc_start: 0.6178 (OUTLIER) cc_final: 0.5566 (mpt) REVERT: D 28 ILE cc_start: 0.3252 (OUTLIER) cc_final: 0.3022 (mm) REVERT: D 52 MET cc_start: 0.6546 (OUTLIER) cc_final: 0.6296 (ttp) REVERT: D 77 MET cc_start: -0.1174 (mmt) cc_final: -0.2367 (mmt) REVERT: G 68 ARG cc_start: 0.6821 (mtt-85) cc_final: 0.6555 (mtt-85) REVERT: G 131 MET cc_start: 0.6216 (mtp) cc_final: 0.5930 (mtp) REVERT: G 220 MET cc_start: 0.4851 (mtt) cc_final: 0.4443 (mtt) REVERT: G 238 MET cc_start: -0.0231 (OUTLIER) cc_final: -0.2414 (mpp) REVERT: L 8 GLU cc_start: 0.7645 (OUTLIER) cc_final: 0.7324 (tm-30) REVERT: L 37 MET cc_start: 0.3325 (pp-130) cc_final: 0.2429 (mmt) REVERT: L 69 PHE cc_start: 0.8124 (t80) cc_final: 0.7306 (t80) REVERT: L 124 GLU cc_start: 0.7726 (tm-30) cc_final: 0.7502 (tp30) REVERT: L 125 MET cc_start: 0.7497 (mtt) cc_final: 0.7100 (mtt) REVERT: K 25 ILE cc_start: 0.6686 (OUTLIER) cc_final: 0.6471 (tt) REVERT: K 26 LEU cc_start: 0.6524 (mt) cc_final: 0.6221 (mt) REVERT: K 49 LYS cc_start: 0.7722 (ttpp) cc_final: 0.7147 (tppp) REVERT: K 50 VAL cc_start: 0.8245 (t) cc_final: 0.8027 (m) REVERT: K 63 GLU cc_start: 0.8057 (mt-10) cc_final: 0.7513 (pm20) REVERT: K 67 LEU cc_start: 0.8579 (tp) cc_final: 0.8251 (mp) REVERT: K 69 GLU cc_start: 0.7457 (mm-30) cc_final: 0.7130 (mm-30) REVERT: K 77 ILE cc_start: 0.8779 (mt) cc_final: 0.8480 (pp) REVERT: K 78 LEU cc_start: 0.8249 (mt) cc_final: 0.7755 (mp) REVERT: K 107 MET cc_start: 0.5837 (mmm) cc_final: 0.4993 (mmm) REVERT: K 109 ARG cc_start: 0.6953 (mtp85) cc_final: 0.6243 (mtp85) REVERT: K 111 GLU cc_start: 0.7360 (mt-10) cc_final: 0.6912 (mt-10) REVERT: K 115 TYR cc_start: 0.8715 (t80) cc_final: 0.7774 (t80) REVERT: K 136 GLU cc_start: 0.7774 (tm-30) cc_final: 0.7231 (tm-30) REVERT: K 141 LEU cc_start: 0.8450 (OUTLIER) cc_final: 0.8213 (mp) REVERT: K 171 PHE cc_start: 0.6928 (m-10) cc_final: 0.6649 (m-10) REVERT: K 213 MET cc_start: 0.7314 (mmm) cc_final: 0.6846 (mmm) REVERT: K 232 HIS cc_start: 0.6842 (t-90) cc_final: 0.6254 (t-90) REVERT: K 238 MET cc_start: 0.7787 (ttp) cc_final: 0.7448 (ttp) REVERT: K 253 GLU cc_start: 0.8634 (pt0) cc_final: 0.8418 (pm20) REVERT: K 262 LYS cc_start: 0.8025 (mmtm) cc_final: 0.7737 (mmtm) REVERT: K 277 TYR cc_start: 0.7016 (OUTLIER) cc_final: 0.6250 (t80) REVERT: K 335 ARG cc_start: 0.8143 (mtp180) cc_final: 0.7649 (mmp-170) REVERT: K 341 ARG cc_start: 0.7273 (tmm-80) cc_final: 0.7039 (ttp80) REVERT: K 353 ARG cc_start: 0.7491 (ttm-80) cc_final: 0.7201 (ttm-80) REVERT: K 355 TYR cc_start: 0.7483 (m-80) cc_final: 0.7166 (m-80) REVERT: P 52 MET cc_start: 0.8250 (mmt) cc_final: 0.7797 (mmm) REVERT: P 55 GLU cc_start: 0.7995 (mm-30) cc_final: 0.7738 (mm-30) REVERT: P 69 PHE cc_start: 0.7618 (t80) cc_final: 0.7066 (t80) REVERT: P 84 GLU cc_start: 0.8701 (mt-10) cc_final: 0.8294 (tp30) REVERT: O 33 VAL cc_start: 0.7651 (OUTLIER) cc_final: 0.6968 (p) REVERT: O 50 VAL cc_start: 0.7302 (t) cc_final: 0.6882 (m) REVERT: O 67 LEU cc_start: 0.8244 (OUTLIER) cc_final: 0.8044 (mm) REVERT: O 109 ARG cc_start: 0.7666 (mtp85) cc_final: 0.7355 (mtp85) REVERT: O 129 LYS cc_start: 0.7781 (ptpp) cc_final: 0.7473 (pmtt) REVERT: O 138 ILE cc_start: 0.7744 (mp) cc_final: 0.7066 (tt) REVERT: O 165 LYS cc_start: 0.7150 (mmtp) cc_final: 0.6361 (mmmm) REVERT: O 201 ASN cc_start: 0.7866 (t0) cc_final: 0.7304 (p0) REVERT: O 220 MET cc_start: 0.7510 (mtt) cc_final: 0.6817 (mtt) REVERT: O 232 HIS cc_start: 0.7332 (t-90) cc_final: 0.6678 (t-90) REVERT: O 237 LEU cc_start: 0.8152 (OUTLIER) cc_final: 0.7834 (tm) REVERT: O 238 MET cc_start: 0.7967 (OUTLIER) cc_final: 0.7341 (mtp) REVERT: O 241 MET cc_start: 0.8355 (mtp) cc_final: 0.7998 (mtp) REVERT: O 288 PHE cc_start: 0.7276 (m-80) cc_final: 0.7068 (m-80) REVERT: O 323 ARG cc_start: 0.8730 (tpm170) cc_final: 0.7987 (tpm170) REVERT: O 341 ARG cc_start: 0.7856 (tmm160) cc_final: 0.7593 (tmm160) REVERT: O 350 TYR cc_start: 0.6584 (m-80) cc_final: 0.6022 (m-80) outliers start: 366 outliers final: 256 residues processed: 2113 average time/residue: 1.5006 time to fit residues: 4361.9768 Evaluate side-chains 2187 residues out of total 8964 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 317 poor density : 1870 time to evaluate : 6.732 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 105 ASP Chi-restraints excluded: chain B residue 138 GLN Chi-restraints excluded: chain B residue 142 ASP Chi-restraints excluded: chain B residue 241 LEU Chi-restraints excluded: chain B residue 249 ILE Chi-restraints excluded: chain B residue 273 ASN Chi-restraints excluded: chain B residue 292 THR Chi-restraints excluded: chain B residue 377 VAL Chi-restraints excluded: chain B residue 449 ILE Chi-restraints excluded: chain B residue 493 LEU Chi-restraints excluded: chain B residue 519 THR Chi-restraints excluded: chain B residue 535 VAL Chi-restraints excluded: chain B residue 565 ILE Chi-restraints excluded: chain B residue 593 LEU Chi-restraints excluded: chain B residue 634 ILE Chi-restraints excluded: chain B residue 641 LEU Chi-restraints excluded: chain B residue 646 ILE Chi-restraints excluded: chain B residue 664 VAL Chi-restraints excluded: chain B residue 669 ASP Chi-restraints excluded: chain B residue 732 ASN Chi-restraints excluded: chain B residue 748 LEU Chi-restraints excluded: chain B residue 757 THR Chi-restraints excluded: chain B residue 761 THR Chi-restraints excluded: chain B residue 777 LYS Chi-restraints excluded: chain B residue 811 THR Chi-restraints excluded: chain B residue 861 ILE Chi-restraints excluded: chain B residue 872 LEU Chi-restraints excluded: chain B residue 880 ILE Chi-restraints excluded: chain B residue 914 ILE Chi-restraints excluded: chain B residue 915 LEU Chi-restraints excluded: chain B residue 963 LEU Chi-restraints excluded: chain B residue 1016 LEU Chi-restraints excluded: chain B residue 1023 ASP Chi-restraints excluded: chain B residue 1057 THR Chi-restraints excluded: chain B residue 1082 VAL Chi-restraints excluded: chain M residue 21 THR Chi-restraints excluded: chain M residue 57 LEU Chi-restraints excluded: chain M residue 105 SER Chi-restraints excluded: chain M residue 140 VAL Chi-restraints excluded: chain M residue 151 SER Chi-restraints excluded: chain M residue 347 GLN Chi-restraints excluded: chain M residue 375 VAL Chi-restraints excluded: chain M residue 389 THR Chi-restraints excluded: chain M residue 390 VAL Chi-restraints excluded: chain M residue 473 VAL Chi-restraints excluded: chain M residue 488 CYS Chi-restraints excluded: chain M residue 521 THR Chi-restraints excluded: chain M residue 534 LEU Chi-restraints excluded: chain M residue 557 THR Chi-restraints excluded: chain M residue 563 THR Chi-restraints excluded: chain M residue 577 SER Chi-restraints excluded: chain M residue 600 GLN Chi-restraints excluded: chain M residue 604 LEU Chi-restraints excluded: chain M residue 841 ASP Chi-restraints excluded: chain M residue 842 GLU Chi-restraints excluded: chain M residue 848 LEU Chi-restraints excluded: chain M residue 855 THR Chi-restraints excluded: chain M residue 918 LEU Chi-restraints excluded: chain M residue 933 HIS Chi-restraints excluded: chain M residue 1118 VAL Chi-restraints excluded: chain M residue 1141 GLU Chi-restraints excluded: chain M residue 1199 THR Chi-restraints excluded: chain A residue 20 GLN Chi-restraints excluded: chain A residue 71 LYS Chi-restraints excluded: chain A residue 94 ARG Chi-restraints excluded: chain A residue 95 GLN Chi-restraints excluded: chain A residue 124 VAL Chi-restraints excluded: chain A residue 156 ILE Chi-restraints excluded: chain A residue 214 GLU Chi-restraints excluded: chain A residue 220 VAL Chi-restraints excluded: chain A residue 235 VAL Chi-restraints excluded: chain A residue 263 VAL Chi-restraints excluded: chain A residue 283 ILE Chi-restraints excluded: chain A residue 288 GLN Chi-restraints excluded: chain A residue 330 LEU Chi-restraints excluded: chain A residue 353 GLU Chi-restraints excluded: chain A residue 381 ASP Chi-restraints excluded: chain A residue 418 LEU Chi-restraints excluded: chain A residue 433 VAL Chi-restraints excluded: chain A residue 492 MET Chi-restraints excluded: chain A residue 493 LYS Chi-restraints excluded: chain A residue 609 THR Chi-restraints excluded: chain A residue 888 MET Chi-restraints excluded: chain A residue 903 MET Chi-restraints excluded: chain A residue 915 MET Chi-restraints excluded: chain A residue 1091 VAL Chi-restraints excluded: chain A residue 1118 VAL Chi-restraints excluded: chain A residue 1187 LEU Chi-restraints excluded: chain N residue 61 LEU Chi-restraints excluded: chain N residue 220 VAL Chi-restraints excluded: chain N residue 276 ARG Chi-restraints excluded: chain N residue 312 LEU Chi-restraints excluded: chain N residue 331 LYS Chi-restraints excluded: chain N residue 367 ILE Chi-restraints excluded: chain N residue 392 LEU Chi-restraints excluded: chain N residue 417 VAL Chi-restraints excluded: chain N residue 480 SER Chi-restraints excluded: chain N residue 489 LEU Chi-restraints excluded: chain N residue 499 LEU Chi-restraints excluded: chain N residue 505 ARG Chi-restraints excluded: chain N residue 572 THR Chi-restraints excluded: chain N residue 573 VAL Chi-restraints excluded: chain N residue 591 VAL Chi-restraints excluded: chain N residue 634 ILE Chi-restraints excluded: chain N residue 635 LEU Chi-restraints excluded: chain N residue 660 ILE Chi-restraints excluded: chain N residue 665 VAL Chi-restraints excluded: chain N residue 757 THR Chi-restraints excluded: chain N residue 793 SER Chi-restraints excluded: chain N residue 866 GLU Chi-restraints excluded: chain N residue 873 LYS Chi-restraints excluded: chain N residue 879 ILE Chi-restraints excluded: chain N residue 943 ASP Chi-restraints excluded: chain N residue 948 ILE Chi-restraints excluded: chain N residue 957 ILE Chi-restraints excluded: chain N residue 958 VAL Chi-restraints excluded: chain N residue 973 THR Chi-restraints excluded: chain N residue 986 THR Chi-restraints excluded: chain N residue 1029 LYS Chi-restraints excluded: chain N residue 1057 THR Chi-restraints excluded: chain N residue 1092 ILE Chi-restraints excluded: chain J residue 56 VAL Chi-restraints excluded: chain J residue 175 VAL Chi-restraints excluded: chain J residue 196 THR Chi-restraints excluded: chain J residue 220 VAL Chi-restraints excluded: chain J residue 229 ASN Chi-restraints excluded: chain J residue 282 LEU Chi-restraints excluded: chain J residue 327 LYS Chi-restraints excluded: chain J residue 331 LYS Chi-restraints excluded: chain J residue 334 LEU Chi-restraints excluded: chain J residue 357 LEU Chi-restraints excluded: chain J residue 399 THR Chi-restraints excluded: chain J residue 432 SER Chi-restraints excluded: chain J residue 477 ARG Chi-restraints excluded: chain J residue 512 THR Chi-restraints excluded: chain J residue 573 VAL Chi-restraints excluded: chain J residue 747 LEU Chi-restraints excluded: chain J residue 757 THR Chi-restraints excluded: chain J residue 776 GLN Chi-restraints excluded: chain J residue 789 THR Chi-restraints excluded: chain J residue 791 LYS Chi-restraints excluded: chain J residue 804 LEU Chi-restraints excluded: chain J residue 818 GLU Chi-restraints excluded: chain J residue 842 HIS Chi-restraints excluded: chain J residue 848 VAL Chi-restraints excluded: chain J residue 880 ILE Chi-restraints excluded: chain J residue 898 ASP Chi-restraints excluded: chain J residue 929 GLN Chi-restraints excluded: chain J residue 939 THR Chi-restraints excluded: chain J residue 957 ILE Chi-restraints excluded: chain J residue 972 MET Chi-restraints excluded: chain J residue 998 ILE Chi-restraints excluded: chain J residue 1020 ASP Chi-restraints excluded: chain J residue 1030 GLU Chi-restraints excluded: chain J residue 1066 CYS Chi-restraints excluded: chain J residue 1067 SER Chi-restraints excluded: chain J residue 1092 ILE Chi-restraints excluded: chain I residue 92 MET Chi-restraints excluded: chain I residue 97 ASP Chi-restraints excluded: chain I residue 125 VAL Chi-restraints excluded: chain I residue 135 LEU Chi-restraints excluded: chain I residue 151 SER Chi-restraints excluded: chain I residue 230 VAL Chi-restraints excluded: chain I residue 270 VAL Chi-restraints excluded: chain I residue 283 ILE Chi-restraints excluded: chain I residue 303 THR Chi-restraints excluded: chain I residue 355 LEU Chi-restraints excluded: chain I residue 375 VAL Chi-restraints excluded: chain I residue 390 VAL Chi-restraints excluded: chain I residue 405 SER Chi-restraints excluded: chain I residue 433 VAL Chi-restraints excluded: chain I residue 445 LEU Chi-restraints excluded: chain I residue 501 HIS Chi-restraints excluded: chain I residue 523 GLN Chi-restraints excluded: chain I residue 527 GLN Chi-restraints excluded: chain I residue 562 ILE Chi-restraints excluded: chain I residue 583 LEU Chi-restraints excluded: chain I residue 788 THR Chi-restraints excluded: chain I residue 809 LEU Chi-restraints excluded: chain I residue 858 LEU Chi-restraints excluded: chain I residue 905 MET Chi-restraints excluded: chain I residue 916 PHE Chi-restraints excluded: chain I residue 1116 ASN Chi-restraints excluded: chain I residue 1141 GLU Chi-restraints excluded: chain I residue 1160 ASP Chi-restraints excluded: chain F residue 51 HIS Chi-restraints excluded: chain F residue 67 THR Chi-restraints excluded: chain F residue 104 ILE Chi-restraints excluded: chain F residue 170 LEU Chi-restraints excluded: chain F residue 172 ILE Chi-restraints excluded: chain F residue 220 VAL Chi-restraints excluded: chain F residue 265 ILE Chi-restraints excluded: chain F residue 318 ASP Chi-restraints excluded: chain F residue 367 ILE Chi-restraints excluded: chain F residue 391 LEU Chi-restraints excluded: chain F residue 447 LEU Chi-restraints excluded: chain F residue 452 LYS Chi-restraints excluded: chain F residue 458 LEU Chi-restraints excluded: chain F residue 471 VAL Chi-restraints excluded: chain F residue 473 LEU Chi-restraints excluded: chain F residue 474 LYS Chi-restraints excluded: chain F residue 479 VAL Chi-restraints excluded: chain F residue 495 VAL Chi-restraints excluded: chain F residue 517 THR Chi-restraints excluded: chain F residue 526 ILE Chi-restraints excluded: chain F residue 539 LEU Chi-restraints excluded: chain F residue 591 VAL Chi-restraints excluded: chain F residue 593 LEU Chi-restraints excluded: chain F residue 638 LEU Chi-restraints excluded: chain F residue 649 VAL Chi-restraints excluded: chain F residue 743 LEU Chi-restraints excluded: chain F residue 751 GLU Chi-restraints excluded: chain F residue 842 HIS Chi-restraints excluded: chain F residue 884 GLU Chi-restraints excluded: chain F residue 903 SER Chi-restraints excluded: chain F residue 910 LEU Chi-restraints excluded: chain F residue 914 ILE Chi-restraints excluded: chain F residue 920 ASN Chi-restraints excluded: chain F residue 926 ASN Chi-restraints excluded: chain F residue 951 ARG Chi-restraints excluded: chain F residue 973 THR Chi-restraints excluded: chain F residue 982 LEU Chi-restraints excluded: chain F residue 1054 PHE Chi-restraints excluded: chain F residue 1057 THR Chi-restraints excluded: chain E residue 11 LEU Chi-restraints excluded: chain E residue 17 LEU Chi-restraints excluded: chain E residue 29 VAL Chi-restraints excluded: chain E residue 63 LYS Chi-restraints excluded: chain E residue 71 LYS Chi-restraints excluded: chain E residue 89 LEU Chi-restraints excluded: chain E residue 151 SER Chi-restraints excluded: chain E residue 156 ILE Chi-restraints excluded: chain E residue 260 LEU Chi-restraints excluded: chain E residue 270 VAL Chi-restraints excluded: chain E residue 284 ILE Chi-restraints excluded: chain E residue 334 TYR Chi-restraints excluded: chain E residue 355 LEU Chi-restraints excluded: chain E residue 390 VAL Chi-restraints excluded: chain E residue 411 SER Chi-restraints excluded: chain E residue 460 ILE Chi-restraints excluded: chain E residue 483 TYR Chi-restraints excluded: chain E residue 551 CYS Chi-restraints excluded: chain E residue 590 GLN Chi-restraints excluded: chain E residue 608 LEU Chi-restraints excluded: chain E residue 610 THR Chi-restraints excluded: chain E residue 614 THR Chi-restraints excluded: chain E residue 893 LEU Chi-restraints excluded: chain E residue 903 MET Chi-restraints excluded: chain E residue 933 HIS Chi-restraints excluded: chain E residue 954 MET Chi-restraints excluded: chain E residue 1118 VAL Chi-restraints excluded: chain E residue 1149 ILE Chi-restraints excluded: chain E residue 1200 MET Chi-restraints excluded: chain E residue 1201 THR Chi-restraints excluded: chain D residue 19 LEU Chi-restraints excluded: chain D residue 28 ILE Chi-restraints excluded: chain D residue 33 LEU Chi-restraints excluded: chain D residue 52 MET Chi-restraints excluded: chain D residue 72 MET Chi-restraints excluded: chain D residue 145 MET Chi-restraints excluded: chain C residue 15 ASP Chi-restraints excluded: chain C residue 88 ILE Chi-restraints excluded: chain C residue 141 LEU Chi-restraints excluded: chain C residue 146 ILE Chi-restraints excluded: chain C residue 238 MET Chi-restraints excluded: chain C residue 260 THR Chi-restraints excluded: chain C residue 278 THR Chi-restraints excluded: chain C residue 340 LEU Chi-restraints excluded: chain H residue 70 LEU Chi-restraints excluded: chain G residue 19 ASN Chi-restraints excluded: chain G residue 33 VAL Chi-restraints excluded: chain G residue 38 ILE Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 67 LEU Chi-restraints excluded: chain G residue 99 PHE Chi-restraints excluded: chain G residue 102 LEU Chi-restraints excluded: chain G residue 105 ASP Chi-restraints excluded: chain G residue 107 MET Chi-restraints excluded: chain G residue 141 LEU Chi-restraints excluded: chain G residue 162 MET Chi-restraints excluded: chain G residue 167 THR Chi-restraints excluded: chain G residue 196 ILE Chi-restraints excluded: chain G residue 238 MET Chi-restraints excluded: chain G residue 269 LEU Chi-restraints excluded: chain L residue 8 GLU Chi-restraints excluded: chain L residue 28 ILE Chi-restraints excluded: chain L residue 33 LEU Chi-restraints excluded: chain L residue 122 VAL Chi-restraints excluded: chain K residue 25 ILE Chi-restraints excluded: chain K residue 75 VAL Chi-restraints excluded: chain K residue 76 ASP Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain K residue 88 ILE Chi-restraints excluded: chain K residue 116 LEU Chi-restraints excluded: chain K residue 123 SER Chi-restraints excluded: chain K residue 129 LYS Chi-restraints excluded: chain K residue 134 LEU Chi-restraints excluded: chain K residue 141 LEU Chi-restraints excluded: chain K residue 219 ILE Chi-restraints excluded: chain K residue 220 MET Chi-restraints excluded: chain K residue 227 SER Chi-restraints excluded: chain K residue 260 THR Chi-restraints excluded: chain K residue 264 LEU Chi-restraints excluded: chain K residue 271 VAL Chi-restraints excluded: chain K residue 277 TYR Chi-restraints excluded: chain K residue 278 THR Chi-restraints excluded: chain P residue 19 LEU Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain O residue 33 VAL Chi-restraints excluded: chain O residue 67 LEU Chi-restraints excluded: chain O residue 81 VAL Chi-restraints excluded: chain O residue 223 LEU Chi-restraints excluded: chain O residue 237 LEU Chi-restraints excluded: chain O residue 238 MET Chi-restraints excluded: chain O residue 264 LEU Chi-restraints excluded: chain O residue 347 ILE Chi-restraints excluded: chain O residue 374 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1008 random chunks: chunk 635 optimal weight: 2.9990 chunk 851 optimal weight: 30.0000 chunk 244 optimal weight: 4.9990 chunk 737 optimal weight: 3.9990 chunk 118 optimal weight: 0.7980 chunk 222 optimal weight: 0.6980 chunk 800 optimal weight: 6.9990 chunk 335 optimal weight: 1.9990 chunk 822 optimal weight: 7.9990 chunk 101 optimal weight: 0.6980 chunk 147 optimal weight: 0.9980 overall best weight: 1.0382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 51 HIS ** B 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 138 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 191 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 496 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 521 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 532 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 600 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 851 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 863 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 901 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B1056 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 20 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 90 HIS M 501 HIS ** M 536 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 590 GLN ** A 95 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 163 ASN ** A 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 527 GLN A 853 HIS A1080 GLN N 422 ASN N 423 ASN N 491 ASN ** N 504 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 544 ASN N 589 GLN ** N 600 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 612 HIS ** N 725 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 817 HIS N 856 HIS ** N 863 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 132 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 235 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 544 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 600 ASN ** J 765 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 799 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 864 ASN ** J 929 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 935 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 947 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 27 ASN ** I 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 344 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 489 ASN ** I 523 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 529 GLN ** I1073 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 51 HIS F 273 ASN ** F 381 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 384 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 433 ASN F 478 ASN ** F 486 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 740 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 809 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 947 GLN ** E 26 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 166 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 243 ASN ** E 281 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 474 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 956 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 42 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4626 r_free = 0.4626 target = 0.223606 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.4161 r_free = 0.4161 target = 0.181011 restraints weight = 139892.804| |-----------------------------------------------------------------------------| r_work (start): 0.4102 rms_B_bonded: 3.28 r_work: 0.3894 rms_B_bonded: 3.60 restraints_weight: 0.5000 r_work (final): 0.3894 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6980 moved from start: 0.3656 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.073 83144 Z= 0.294 Angle : 0.809 39.529 112548 Z= 0.385 Chirality : 0.046 0.399 12504 Planarity : 0.005 0.107 14528 Dihedral : 5.389 59.662 11167 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 20.90 Ramachandran Plot: Outliers : 0.01 % Allowed : 3.40 % Favored : 96.59 % Rotamer: Outliers : 4.26 % Allowed : 32.10 % Favored : 63.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 6.74 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.25 (0.08), residues: 10068 helix: 0.18 (0.07), residues: 5188 sheet: -0.68 (0.26), residues: 356 loop : -0.38 (0.09), residues: 4524 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.142 0.002 TRP A 328 HIS 0.010 0.001 HIS B 765 PHE 0.035 0.002 PHE A 170 TYR 0.044 0.002 TYR A 407 ARG 0.021 0.001 ARG A 821 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 53392.73 seconds wall clock time: 915 minutes 58.60 seconds (54958.60 seconds total)