Starting phenix.real_space_refine on Wed Feb 21 02:47:26 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yx3_14353/02_2024/7yx3_14353_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yx3_14353/02_2024/7yx3_14353.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.0 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yx3_14353/02_2024/7yx3_14353.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yx3_14353/02_2024/7yx3_14353.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yx3_14353/02_2024/7yx3_14353_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7yx3_14353/02_2024/7yx3_14353_updated.pdb" } resolution = 4.0 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= 0.004 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: 5 Type Number sf(0) Gaussians P 36 5.49 5 S 288 5.16 5 C 57906 2.51 5 N 15678 2.21 5 O 17208 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 254": "OE1" <-> "OE2" Residue "A GLU 294": "OE1" <-> "OE2" Residue "A GLU 332": "OE1" <-> "OE2" Residue "B GLU 254": "OE1" <-> "OE2" Residue "B GLU 294": "OE1" <-> "OE2" Residue "B PHE 477": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 566": "OE1" <-> "OE2" Residue "B GLU 607": "OE1" <-> "OE2" Residue "C GLU 254": "OE1" <-> "OE2" Residue "C GLU 294": "OE1" <-> "OE2" Residue "C GLU 332": "OE1" <-> "OE2" Residue "D GLU 254": "OE1" <-> "OE2" Residue "D GLU 294": "OE1" <-> "OE2" Residue "D PHE 477": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 566": "OE1" <-> "OE2" Residue "D GLU 607": "OE1" <-> "OE2" Residue "E GLU 254": "OE1" <-> "OE2" Residue "E GLU 294": "OE1" <-> "OE2" Residue "E GLU 332": "OE1" <-> "OE2" Residue "F GLU 254": "OE1" <-> "OE2" Residue "F GLU 294": "OE1" <-> "OE2" Residue "F PHE 477": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 566": "OE1" <-> "OE2" Residue "F GLU 607": "OE1" <-> "OE2" Residue "G GLU 254": "OE1" <-> "OE2" Residue "G GLU 294": "OE1" <-> "OE2" Residue "G GLU 332": "OE1" <-> "OE2" Residue "H GLU 254": "OE1" <-> "OE2" Residue "H GLU 294": "OE1" <-> "OE2" Residue "H PHE 477": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 566": "OE1" <-> "OE2" Residue "H GLU 607": "OE1" <-> "OE2" Residue "I GLU 254": "OE1" <-> "OE2" Residue "I GLU 294": "OE1" <-> "OE2" Residue "I GLU 332": "OE1" <-> "OE2" Residue "J GLU 254": "OE1" <-> "OE2" Residue "J GLU 294": "OE1" <-> "OE2" Residue "J PHE 477": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 566": "OE1" <-> "OE2" Residue "J GLU 607": "OE1" <-> "OE2" Residue "K GLU 254": "OE1" <-> "OE2" Residue "K GLU 294": "OE1" <-> "OE2" Residue "K GLU 332": "OE1" <-> "OE2" Residue "L GLU 254": "OE1" <-> "OE2" Residue "L GLU 294": "OE1" <-> "OE2" Residue "L PHE 477": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 566": "OE1" <-> "OE2" Residue "L GLU 607": "OE1" <-> "OE2" Residue "M GLU 254": "OE1" <-> "OE2" Residue "M GLU 294": "OE1" <-> "OE2" Residue "M GLU 332": "OE1" <-> "OE2" Residue "N GLU 254": "OE1" <-> "OE2" Residue "N GLU 294": "OE1" <-> "OE2" Residue "N PHE 477": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "N GLU 566": "OE1" <-> "OE2" Residue "N GLU 607": "OE1" <-> "OE2" Residue "O GLU 254": "OE1" <-> "OE2" Residue "O GLU 294": "OE1" <-> "OE2" Residue "O GLU 332": "OE1" <-> "OE2" Residue "P GLU 254": "OE1" <-> "OE2" Residue "P GLU 294": "OE1" <-> "OE2" Residue "P PHE 477": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P PHE 561": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 566": "OE1" <-> "OE2" Residue "P GLU 607": "OE1" <-> "OE2" Residue "Q GLU 254": "OE1" <-> "OE2" Residue "Q GLU 294": "OE1" <-> "OE2" Residue "Q GLU 332": "OE1" <-> "OE2" Residue "R GLU 254": "OE1" <-> "OE2" Residue "R GLU 294": "OE1" <-> "OE2" Residue "R PHE 477": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R GLU 566": "OE1" <-> "OE2" Residue "R GLU 607": "OE1" <-> "OE2" Time to flip residues: 0.19s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 91116 Number of models: 1 Model: "" Number of chains: 36 Chain: "A" Number of atoms: 5009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 649, 5009 Classifications: {'peptide': 649} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 39, 'TRANS': 609} Chain: "B" Number of atoms: 5009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 649, 5009 Classifications: {'peptide': 649} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 39, 'TRANS': 609} Chain: "A" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 53 Unusual residues: {'FAD': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 53 Unusual residues: {'FAD': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 5009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 649, 5009 Classifications: {'peptide': 649} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 39, 'TRANS': 609} Chain: "D" Number of atoms: 5009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 649, 5009 Classifications: {'peptide': 649} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 39, 'TRANS': 609} Chain: "C" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 53 Unusual residues: {'FAD': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 53 Unusual residues: {'FAD': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 5009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 649, 5009 Classifications: {'peptide': 649} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 39, 'TRANS': 609} Chain: "F" Number of atoms: 5009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 649, 5009 Classifications: {'peptide': 649} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 39, 'TRANS': 609} Chain: "E" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 53 Unusual residues: {'FAD': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 53 Unusual residues: {'FAD': 1} Classifications: {'undetermined': 1} Chain: "G" Number of atoms: 5009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 649, 5009 Classifications: {'peptide': 649} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 39, 'TRANS': 609} Chain: "H" Number of atoms: 5009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 649, 5009 Classifications: {'peptide': 649} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 39, 'TRANS': 609} Chain: "G" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 53 Unusual residues: {'FAD': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 53 Unusual residues: {'FAD': 1} Classifications: {'undetermined': 1} Chain: "I" Number of atoms: 5009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 649, 5009 Classifications: {'peptide': 649} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 39, 'TRANS': 609} Chain: "J" Number of atoms: 5009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 649, 5009 Classifications: {'peptide': 649} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 39, 'TRANS': 609} Chain: "I" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 53 Unusual residues: {'FAD': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 53 Unusual residues: {'FAD': 1} Classifications: {'undetermined': 1} Chain: "K" Number of atoms: 5009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 649, 5009 Classifications: {'peptide': 649} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 39, 'TRANS': 609} Chain: "L" Number of atoms: 5009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 649, 5009 Classifications: {'peptide': 649} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 39, 'TRANS': 609} Chain: "K" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 53 Unusual residues: {'FAD': 1} Classifications: {'undetermined': 1} Chain: "L" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 53 Unusual residues: {'FAD': 1} Classifications: {'undetermined': 1} Chain: "M" Number of atoms: 5009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 649, 5009 Classifications: {'peptide': 649} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 39, 'TRANS': 609} Chain: "N" Number of atoms: 5009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 649, 5009 Classifications: {'peptide': 649} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 39, 'TRANS': 609} Chain: "M" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 53 Unusual residues: {'FAD': 1} Classifications: {'undetermined': 1} Chain: "N" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 53 Unusual residues: {'FAD': 1} Classifications: {'undetermined': 1} Chain: "O" Number of atoms: 5009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 649, 5009 Classifications: {'peptide': 649} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 39, 'TRANS': 609} Chain: "P" Number of atoms: 5009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 649, 5009 Classifications: {'peptide': 649} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 39, 'TRANS': 609} Chain: "O" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 53 Unusual residues: {'FAD': 1} Classifications: {'undetermined': 1} Chain: "P" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 53 Unusual residues: {'FAD': 1} Classifications: {'undetermined': 1} Chain: "Q" Number of atoms: 5009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 649, 5009 Classifications: {'peptide': 649} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 39, 'TRANS': 609} Chain: "R" Number of atoms: 5009 Number of conformers: 1 Conformer: "" Number of residues, atoms: 649, 5009 Classifications: {'peptide': 649} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 39, 'TRANS': 609} Chain: "Q" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 53 Unusual residues: {'FAD': 1} Classifications: {'undetermined': 1} Chain: "R" Number of atoms: 53 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 53 Unusual residues: {'FAD': 1} Classifications: {'undetermined': 1} Time building chain proxies: 36.83, per 1000 atoms: 0.40 Number of scatterers: 91116 At special positions: 0 Unit cell: (327, 319.37, 154.78, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 288 16.00 P 36 15.00 O 17208 8.00 N 15678 7.00 C 57906 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 28.19 Conformation dependent library (CDL) restraints added in 12.4 seconds 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 21240 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 423 helices and 117 sheets defined 32.3% alpha, 9.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 15.11 Creating SS restraints... Processing helix chain 'A' and resid 68 through 77 Processing helix chain 'A' and resid 96 through 99 No H-bonds generated for 'chain 'A' and resid 96 through 99' Processing helix chain 'A' and resid 101 through 105 Processing helix chain 'A' and resid 133 through 135 No H-bonds generated for 'chain 'A' and resid 133 through 135' Processing helix chain 'A' and resid 150 through 153 removed outlier: 3.570A pdb=" N MET A 153 " --> pdb=" O GLY A 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 150 through 153' Processing helix chain 'A' and resid 165 through 168 No H-bonds generated for 'chain 'A' and resid 165 through 168' Processing helix chain 'A' and resid 177 through 191 removed outlier: 5.769A pdb=" N ASN A 182 " --> pdb=" O ASP A 178 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N TYR A 183 " --> pdb=" O ASP A 179 " (cutoff:3.500A) Processing helix chain 'A' and resid 201 through 220 Processing helix chain 'A' and resid 283 through 286 No H-bonds generated for 'chain 'A' and resid 283 through 286' Processing helix chain 'A' and resid 300 through 302 No H-bonds generated for 'chain 'A' and resid 300 through 302' Processing helix chain 'A' and resid 350 through 359 Proline residue: A 354 - end of helix Processing helix chain 'A' and resid 365 through 371 Processing helix chain 'A' and resid 403 through 409 Processing helix chain 'A' and resid 439 through 442 removed outlier: 4.588A pdb=" N ASN A 442 " --> pdb=" O ALA A 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 439 through 442' Processing helix chain 'A' and resid 461 through 467 Processing helix chain 'A' and resid 521 through 558 Proline residue: A 526 - end of helix removed outlier: 3.694A pdb=" N ALA A 533 " --> pdb=" O GLN A 529 " (cutoff:3.500A) Proline residue: A 534 - end of helix Processing helix chain 'A' and resid 572 through 585 Processing helix chain 'A' and resid 589 through 593 removed outlier: 3.757A pdb=" N TYR A 592 " --> pdb=" O TRP A 589 " (cutoff:3.500A) Processing helix chain 'A' and resid 595 through 598 No H-bonds generated for 'chain 'A' and resid 595 through 598' Processing helix chain 'A' and resid 603 through 621 removed outlier: 4.615A pdb=" N TYR A 617 " --> pdb=" O SER A 613 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N TYR A 618 " --> pdb=" O LYS A 614 " (cutoff:3.500A) Proline residue: A 619 - end of helix Processing helix chain 'A' and resid 656 through 658 No H-bonds generated for 'chain 'A' and resid 656 through 658' Processing helix chain 'A' and resid 668 through 683 removed outlier: 4.206A pdb=" N SER A 672 " --> pdb=" O TRP A 668 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP A 680 " --> pdb=" O ALA A 676 " (cutoff:3.500A) Processing helix chain 'A' and resid 687 through 690 No H-bonds generated for 'chain 'A' and resid 687 through 690' Processing helix chain 'B' and resid 66 through 77 Processing helix chain 'B' and resid 96 through 99 No H-bonds generated for 'chain 'B' and resid 96 through 99' Processing helix chain 'B' and resid 101 through 105 Processing helix chain 'B' and resid 111 through 113 No H-bonds generated for 'chain 'B' and resid 111 through 113' Processing helix chain 'B' and resid 117 through 119 No H-bonds generated for 'chain 'B' and resid 117 through 119' Processing helix chain 'B' and resid 150 through 153 Processing helix chain 'B' and resid 165 through 169 Processing helix chain 'B' and resid 177 through 191 removed outlier: 5.654A pdb=" N ASN B 182 " --> pdb=" O ASP B 178 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N TYR B 183 " --> pdb=" O ASP B 179 " (cutoff:3.500A) Processing helix chain 'B' and resid 203 through 220 Processing helix chain 'B' and resid 282 through 285 No H-bonds generated for 'chain 'B' and resid 282 through 285' Processing helix chain 'B' and resid 300 through 302 No H-bonds generated for 'chain 'B' and resid 300 through 302' Processing helix chain 'B' and resid 353 through 360 Processing helix chain 'B' and resid 365 through 371 Processing helix chain 'B' and resid 403 through 409 Processing helix chain 'B' and resid 439 through 442 removed outlier: 4.109A pdb=" N ASN B 442 " --> pdb=" O ALA B 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 439 through 442' Processing helix chain 'B' and resid 461 through 467 Processing helix chain 'B' and resid 525 through 531 Processing helix chain 'B' and resid 533 through 559 removed outlier: 4.073A pdb=" N GLN B 554 " --> pdb=" O ILE B 550 " (cutoff:3.500A) Processing helix chain 'B' and resid 572 through 592 removed outlier: 7.118A pdb=" N ALA B 587 " --> pdb=" O ALA B 583 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N ASN B 588 " --> pdb=" O THR B 584 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N TRP B 589 " --> pdb=" O TYR B 585 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N TRP B 590 " --> pdb=" O GLY B 586 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N HIS B 591 " --> pdb=" O ALA B 587 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N TYR B 592 " --> pdb=" O ASN B 588 " (cutoff:3.500A) Processing helix chain 'B' and resid 595 through 598 No H-bonds generated for 'chain 'B' and resid 595 through 598' Processing helix chain 'B' and resid 603 through 621 removed outlier: 4.056A pdb=" N TYR B 617 " --> pdb=" O SER B 613 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N TYR B 618 " --> pdb=" O LYS B 614 " (cutoff:3.500A) Proline residue: B 619 - end of helix Processing helix chain 'B' and resid 656 through 658 No H-bonds generated for 'chain 'B' and resid 656 through 658' Processing helix chain 'B' and resid 668 through 683 removed outlier: 3.519A pdb=" N ASP B 680 " --> pdb=" O ALA B 676 " (cutoff:3.500A) Processing helix chain 'B' and resid 688 through 690 No H-bonds generated for 'chain 'B' and resid 688 through 690' Processing helix chain 'C' and resid 68 through 77 Processing helix chain 'C' and resid 96 through 99 No H-bonds generated for 'chain 'C' and resid 96 through 99' Processing helix chain 'C' and resid 101 through 105 Processing helix chain 'C' and resid 133 through 135 No H-bonds generated for 'chain 'C' and resid 133 through 135' Processing helix chain 'C' and resid 150 through 153 removed outlier: 3.570A pdb=" N MET C 153 " --> pdb=" O GLY C 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 150 through 153' Processing helix chain 'C' and resid 165 through 168 No H-bonds generated for 'chain 'C' and resid 165 through 168' Processing helix chain 'C' and resid 177 through 191 removed outlier: 5.770A pdb=" N ASN C 182 " --> pdb=" O ASP C 178 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N TYR C 183 " --> pdb=" O ASP C 179 " (cutoff:3.500A) Processing helix chain 'C' and resid 201 through 220 Processing helix chain 'C' and resid 283 through 286 No H-bonds generated for 'chain 'C' and resid 283 through 286' Processing helix chain 'C' and resid 300 through 302 No H-bonds generated for 'chain 'C' and resid 300 through 302' Processing helix chain 'C' and resid 350 through 359 Proline residue: C 354 - end of helix Processing helix chain 'C' and resid 365 through 371 Processing helix chain 'C' and resid 403 through 409 Processing helix chain 'C' and resid 439 through 442 removed outlier: 4.588A pdb=" N ASN C 442 " --> pdb=" O ALA C 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 439 through 442' Processing helix chain 'C' and resid 461 through 467 Processing helix chain 'C' and resid 521 through 558 Proline residue: C 526 - end of helix removed outlier: 3.693A pdb=" N ALA C 533 " --> pdb=" O GLN C 529 " (cutoff:3.500A) Proline residue: C 534 - end of helix Processing helix chain 'C' and resid 572 through 585 Processing helix chain 'C' and resid 589 through 593 removed outlier: 3.758A pdb=" N TYR C 592 " --> pdb=" O TRP C 589 " (cutoff:3.500A) Processing helix chain 'C' and resid 595 through 598 No H-bonds generated for 'chain 'C' and resid 595 through 598' Processing helix chain 'C' and resid 603 through 621 removed outlier: 4.614A pdb=" N TYR C 617 " --> pdb=" O SER C 613 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N TYR C 618 " --> pdb=" O LYS C 614 " (cutoff:3.500A) Proline residue: C 619 - end of helix Processing helix chain 'C' and resid 656 through 658 No H-bonds generated for 'chain 'C' and resid 656 through 658' Processing helix chain 'C' and resid 668 through 683 removed outlier: 4.206A pdb=" N SER C 672 " --> pdb=" O TRP C 668 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP C 680 " --> pdb=" O ALA C 676 " (cutoff:3.500A) Processing helix chain 'C' and resid 687 through 690 No H-bonds generated for 'chain 'C' and resid 687 through 690' Processing helix chain 'D' and resid 66 through 77 Processing helix chain 'D' and resid 96 through 99 No H-bonds generated for 'chain 'D' and resid 96 through 99' Processing helix chain 'D' and resid 101 through 105 Processing helix chain 'D' and resid 111 through 113 No H-bonds generated for 'chain 'D' and resid 111 through 113' Processing helix chain 'D' and resid 117 through 119 No H-bonds generated for 'chain 'D' and resid 117 through 119' Processing helix chain 'D' and resid 150 through 153 Processing helix chain 'D' and resid 165 through 169 Processing helix chain 'D' and resid 177 through 191 removed outlier: 5.654A pdb=" N ASN D 182 " --> pdb=" O ASP D 178 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N TYR D 183 " --> pdb=" O ASP D 179 " (cutoff:3.500A) Processing helix chain 'D' and resid 203 through 220 Processing helix chain 'D' and resid 282 through 285 No H-bonds generated for 'chain 'D' and resid 282 through 285' Processing helix chain 'D' and resid 300 through 302 No H-bonds generated for 'chain 'D' and resid 300 through 302' Processing helix chain 'D' and resid 353 through 360 Processing helix chain 'D' and resid 365 through 371 Processing helix chain 'D' and resid 403 through 409 Processing helix chain 'D' and resid 439 through 442 removed outlier: 4.109A pdb=" N ASN D 442 " --> pdb=" O ALA D 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 439 through 442' Processing helix chain 'D' and resid 461 through 467 Processing helix chain 'D' and resid 525 through 531 Processing helix chain 'D' and resid 533 through 559 removed outlier: 4.073A pdb=" N GLN D 554 " --> pdb=" O ILE D 550 " (cutoff:3.500A) Processing helix chain 'D' and resid 572 through 592 removed outlier: 7.118A pdb=" N ALA D 587 " --> pdb=" O ALA D 583 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N ASN D 588 " --> pdb=" O THR D 584 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N TRP D 589 " --> pdb=" O TYR D 585 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N TRP D 590 " --> pdb=" O GLY D 586 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N HIS D 591 " --> pdb=" O ALA D 587 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N TYR D 592 " --> pdb=" O ASN D 588 " (cutoff:3.500A) Processing helix chain 'D' and resid 595 through 598 No H-bonds generated for 'chain 'D' and resid 595 through 598' Processing helix chain 'D' and resid 603 through 621 removed outlier: 4.056A pdb=" N TYR D 617 " --> pdb=" O SER D 613 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N TYR D 618 " --> pdb=" O LYS D 614 " (cutoff:3.500A) Proline residue: D 619 - end of helix Processing helix chain 'D' and resid 656 through 658 No H-bonds generated for 'chain 'D' and resid 656 through 658' Processing helix chain 'D' and resid 668 through 683 removed outlier: 3.519A pdb=" N ASP D 680 " --> pdb=" O ALA D 676 " (cutoff:3.500A) Processing helix chain 'D' and resid 688 through 690 No H-bonds generated for 'chain 'D' and resid 688 through 690' Processing helix chain 'E' and resid 68 through 77 Processing helix chain 'E' and resid 96 through 99 No H-bonds generated for 'chain 'E' and resid 96 through 99' Processing helix chain 'E' and resid 101 through 105 Processing helix chain 'E' and resid 133 through 135 No H-bonds generated for 'chain 'E' and resid 133 through 135' Processing helix chain 'E' and resid 150 through 153 removed outlier: 3.570A pdb=" N MET E 153 " --> pdb=" O GLY E 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 150 through 153' Processing helix chain 'E' and resid 165 through 168 No H-bonds generated for 'chain 'E' and resid 165 through 168' Processing helix chain 'E' and resid 177 through 191 removed outlier: 5.770A pdb=" N ASN E 182 " --> pdb=" O ASP E 178 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N TYR E 183 " --> pdb=" O ASP E 179 " (cutoff:3.500A) Processing helix chain 'E' and resid 201 through 220 Processing helix chain 'E' and resid 283 through 286 No H-bonds generated for 'chain 'E' and resid 283 through 286' Processing helix chain 'E' and resid 300 through 302 No H-bonds generated for 'chain 'E' and resid 300 through 302' Processing helix chain 'E' and resid 350 through 359 Proline residue: E 354 - end of helix Processing helix chain 'E' and resid 365 through 371 Processing helix chain 'E' and resid 403 through 409 Processing helix chain 'E' and resid 439 through 442 removed outlier: 4.588A pdb=" N ASN E 442 " --> pdb=" O ALA E 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 439 through 442' Processing helix chain 'E' and resid 461 through 467 Processing helix chain 'E' and resid 521 through 558 Proline residue: E 526 - end of helix removed outlier: 3.693A pdb=" N ALA E 533 " --> pdb=" O GLN E 529 " (cutoff:3.500A) Proline residue: E 534 - end of helix Processing helix chain 'E' and resid 572 through 585 Processing helix chain 'E' and resid 589 through 593 removed outlier: 3.757A pdb=" N TYR E 592 " --> pdb=" O TRP E 589 " (cutoff:3.500A) Processing helix chain 'E' and resid 595 through 598 No H-bonds generated for 'chain 'E' and resid 595 through 598' Processing helix chain 'E' and resid 603 through 621 removed outlier: 4.614A pdb=" N TYR E 617 " --> pdb=" O SER E 613 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N TYR E 618 " --> pdb=" O LYS E 614 " (cutoff:3.500A) Proline residue: E 619 - end of helix Processing helix chain 'E' and resid 656 through 658 No H-bonds generated for 'chain 'E' and resid 656 through 658' Processing helix chain 'E' and resid 668 through 683 removed outlier: 4.206A pdb=" N SER E 672 " --> pdb=" O TRP E 668 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP E 680 " --> pdb=" O ALA E 676 " (cutoff:3.500A) Processing helix chain 'E' and resid 687 through 690 No H-bonds generated for 'chain 'E' and resid 687 through 690' Processing helix chain 'F' and resid 66 through 77 Processing helix chain 'F' and resid 96 through 99 No H-bonds generated for 'chain 'F' and resid 96 through 99' Processing helix chain 'F' and resid 101 through 105 Processing helix chain 'F' and resid 111 through 113 No H-bonds generated for 'chain 'F' and resid 111 through 113' Processing helix chain 'F' and resid 117 through 119 No H-bonds generated for 'chain 'F' and resid 117 through 119' Processing helix chain 'F' and resid 150 through 153 Processing helix chain 'F' and resid 165 through 169 Processing helix chain 'F' and resid 177 through 191 removed outlier: 5.654A pdb=" N ASN F 182 " --> pdb=" O ASP F 178 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N TYR F 183 " --> pdb=" O ASP F 179 " (cutoff:3.500A) Processing helix chain 'F' and resid 203 through 220 Processing helix chain 'F' and resid 282 through 285 No H-bonds generated for 'chain 'F' and resid 282 through 285' Processing helix chain 'F' and resid 300 through 302 No H-bonds generated for 'chain 'F' and resid 300 through 302' Processing helix chain 'F' and resid 353 through 360 Processing helix chain 'F' and resid 365 through 371 Processing helix chain 'F' and resid 403 through 409 Processing helix chain 'F' and resid 439 through 442 removed outlier: 4.110A pdb=" N ASN F 442 " --> pdb=" O ALA F 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 439 through 442' Processing helix chain 'F' and resid 461 through 467 Processing helix chain 'F' and resid 525 through 531 Processing helix chain 'F' and resid 533 through 559 removed outlier: 4.073A pdb=" N GLN F 554 " --> pdb=" O ILE F 550 " (cutoff:3.500A) Processing helix chain 'F' and resid 572 through 592 removed outlier: 7.118A pdb=" N ALA F 587 " --> pdb=" O ALA F 583 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N ASN F 588 " --> pdb=" O THR F 584 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N TRP F 589 " --> pdb=" O TYR F 585 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N TRP F 590 " --> pdb=" O GLY F 586 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N HIS F 591 " --> pdb=" O ALA F 587 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N TYR F 592 " --> pdb=" O ASN F 588 " (cutoff:3.500A) Processing helix chain 'F' and resid 595 through 598 No H-bonds generated for 'chain 'F' and resid 595 through 598' Processing helix chain 'F' and resid 603 through 621 removed outlier: 4.056A pdb=" N TYR F 617 " --> pdb=" O SER F 613 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N TYR F 618 " --> pdb=" O LYS F 614 " (cutoff:3.500A) Proline residue: F 619 - end of helix Processing helix chain 'F' and resid 656 through 658 No H-bonds generated for 'chain 'F' and resid 656 through 658' Processing helix chain 'F' and resid 668 through 683 removed outlier: 3.520A pdb=" N ASP F 680 " --> pdb=" O ALA F 676 " (cutoff:3.500A) Processing helix chain 'F' and resid 688 through 690 No H-bonds generated for 'chain 'F' and resid 688 through 690' Processing helix chain 'G' and resid 68 through 77 Processing helix chain 'G' and resid 96 through 99 No H-bonds generated for 'chain 'G' and resid 96 through 99' Processing helix chain 'G' and resid 101 through 105 Processing helix chain 'G' and resid 133 through 135 No H-bonds generated for 'chain 'G' and resid 133 through 135' Processing helix chain 'G' and resid 150 through 153 removed outlier: 3.570A pdb=" N MET G 153 " --> pdb=" O GLY G 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 150 through 153' Processing helix chain 'G' and resid 165 through 168 No H-bonds generated for 'chain 'G' and resid 165 through 168' Processing helix chain 'G' and resid 177 through 191 removed outlier: 5.769A pdb=" N ASN G 182 " --> pdb=" O ASP G 178 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N TYR G 183 " --> pdb=" O ASP G 179 " (cutoff:3.500A) Processing helix chain 'G' and resid 201 through 220 Processing helix chain 'G' and resid 283 through 286 No H-bonds generated for 'chain 'G' and resid 283 through 286' Processing helix chain 'G' and resid 300 through 302 No H-bonds generated for 'chain 'G' and resid 300 through 302' Processing helix chain 'G' and resid 350 through 359 Proline residue: G 354 - end of helix Processing helix chain 'G' and resid 365 through 371 Processing helix chain 'G' and resid 403 through 409 Processing helix chain 'G' and resid 439 through 442 removed outlier: 4.587A pdb=" N ASN G 442 " --> pdb=" O ALA G 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 439 through 442' Processing helix chain 'G' and resid 461 through 467 Processing helix chain 'G' and resid 521 through 558 Proline residue: G 526 - end of helix removed outlier: 3.694A pdb=" N ALA G 533 " --> pdb=" O GLN G 529 " (cutoff:3.500A) Proline residue: G 534 - end of helix Processing helix chain 'G' and resid 572 through 585 Processing helix chain 'G' and resid 589 through 593 removed outlier: 3.757A pdb=" N TYR G 592 " --> pdb=" O TRP G 589 " (cutoff:3.500A) Processing helix chain 'G' and resid 595 through 598 No H-bonds generated for 'chain 'G' and resid 595 through 598' Processing helix chain 'G' and resid 603 through 621 removed outlier: 4.615A pdb=" N TYR G 617 " --> pdb=" O SER G 613 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N TYR G 618 " --> pdb=" O LYS G 614 " (cutoff:3.500A) Proline residue: G 619 - end of helix Processing helix chain 'G' and resid 656 through 658 No H-bonds generated for 'chain 'G' and resid 656 through 658' Processing helix chain 'G' and resid 668 through 683 removed outlier: 4.206A pdb=" N SER G 672 " --> pdb=" O TRP G 668 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ASP G 680 " --> pdb=" O ALA G 676 " (cutoff:3.500A) Processing helix chain 'G' and resid 687 through 690 No H-bonds generated for 'chain 'G' and resid 687 through 690' Processing helix chain 'H' and resid 66 through 77 Processing helix chain 'H' and resid 96 through 99 No H-bonds generated for 'chain 'H' and resid 96 through 99' Processing helix chain 'H' and resid 101 through 105 Processing helix chain 'H' and resid 111 through 113 No H-bonds generated for 'chain 'H' and resid 111 through 113' Processing helix chain 'H' and resid 117 through 119 No H-bonds generated for 'chain 'H' and resid 117 through 119' Processing helix chain 'H' and resid 150 through 153 Processing helix chain 'H' and resid 165 through 169 Processing helix chain 'H' and resid 177 through 191 removed outlier: 5.654A pdb=" N ASN H 182 " --> pdb=" O ASP H 178 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N TYR H 183 " --> pdb=" O ASP H 179 " (cutoff:3.500A) Processing helix chain 'H' and resid 203 through 220 Processing helix chain 'H' and resid 282 through 285 No H-bonds generated for 'chain 'H' and resid 282 through 285' Processing helix chain 'H' and resid 300 through 302 No H-bonds generated for 'chain 'H' and resid 300 through 302' Processing helix chain 'H' and resid 353 through 360 Processing helix chain 'H' and resid 365 through 371 Processing helix chain 'H' and resid 403 through 409 Processing helix chain 'H' and resid 439 through 442 removed outlier: 4.109A pdb=" N ASN H 442 " --> pdb=" O ALA H 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 439 through 442' Processing helix chain 'H' and resid 461 through 467 Processing helix chain 'H' and resid 525 through 531 Processing helix chain 'H' and resid 533 through 559 removed outlier: 4.073A pdb=" N GLN H 554 " --> pdb=" O ILE H 550 " (cutoff:3.500A) Processing helix chain 'H' and resid 572 through 592 removed outlier: 7.117A pdb=" N ALA H 587 " --> pdb=" O ALA H 583 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N ASN H 588 " --> pdb=" O THR H 584 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N TRP H 589 " --> pdb=" O TYR H 585 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N TRP H 590 " --> pdb=" O GLY H 586 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N HIS H 591 " --> pdb=" O ALA H 587 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N TYR H 592 " --> pdb=" O ASN H 588 " (cutoff:3.500A) Processing helix chain 'H' and resid 595 through 598 No H-bonds generated for 'chain 'H' and resid 595 through 598' Processing helix chain 'H' and resid 603 through 621 removed outlier: 4.056A pdb=" N TYR H 617 " --> pdb=" O SER H 613 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N TYR H 618 " --> pdb=" O LYS H 614 " (cutoff:3.500A) Proline residue: H 619 - end of helix Processing helix chain 'H' and resid 656 through 658 No H-bonds generated for 'chain 'H' and resid 656 through 658' Processing helix chain 'H' and resid 668 through 683 removed outlier: 3.519A pdb=" N ASP H 680 " --> pdb=" O ALA H 676 " (cutoff:3.500A) Processing helix chain 'H' and resid 688 through 690 No H-bonds generated for 'chain 'H' and resid 688 through 690' Processing helix chain 'I' and resid 68 through 77 Processing helix chain 'I' and resid 96 through 99 No H-bonds generated for 'chain 'I' and resid 96 through 99' Processing helix chain 'I' and resid 101 through 105 Processing helix chain 'I' and resid 133 through 135 No H-bonds generated for 'chain 'I' and resid 133 through 135' Processing helix chain 'I' and resid 150 through 153 removed outlier: 3.570A pdb=" N MET I 153 " --> pdb=" O GLY I 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 150 through 153' Processing helix chain 'I' and resid 165 through 168 No H-bonds generated for 'chain 'I' and resid 165 through 168' Processing helix chain 'I' and resid 177 through 191 removed outlier: 5.769A pdb=" N ASN I 182 " --> pdb=" O ASP I 178 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N TYR I 183 " --> pdb=" O ASP I 179 " (cutoff:3.500A) Processing helix chain 'I' and resid 201 through 220 Processing helix chain 'I' and resid 283 through 286 No H-bonds generated for 'chain 'I' and resid 283 through 286' Processing helix chain 'I' and resid 300 through 302 No H-bonds generated for 'chain 'I' and resid 300 through 302' Processing helix chain 'I' and resid 350 through 359 Proline residue: I 354 - end of helix Processing helix chain 'I' and resid 365 through 371 Processing helix chain 'I' and resid 403 through 409 Processing helix chain 'I' and resid 439 through 442 removed outlier: 4.588A pdb=" N ASN I 442 " --> pdb=" O ALA I 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 439 through 442' Processing helix chain 'I' and resid 461 through 467 Processing helix chain 'I' and resid 521 through 558 Proline residue: I 526 - end of helix removed outlier: 3.693A pdb=" N ALA I 533 " --> pdb=" O GLN I 529 " (cutoff:3.500A) Proline residue: I 534 - end of helix Processing helix chain 'I' and resid 572 through 585 Processing helix chain 'I' and resid 589 through 593 removed outlier: 3.757A pdb=" N TYR I 592 " --> pdb=" O TRP I 589 " (cutoff:3.500A) Processing helix chain 'I' and resid 595 through 598 No H-bonds generated for 'chain 'I' and resid 595 through 598' Processing helix chain 'I' and resid 603 through 621 removed outlier: 4.615A pdb=" N TYR I 617 " --> pdb=" O SER I 613 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N TYR I 618 " --> pdb=" O LYS I 614 " (cutoff:3.500A) Proline residue: I 619 - end of helix Processing helix chain 'I' and resid 656 through 658 No H-bonds generated for 'chain 'I' and resid 656 through 658' Processing helix chain 'I' and resid 668 through 683 removed outlier: 4.207A pdb=" N SER I 672 " --> pdb=" O TRP I 668 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP I 680 " --> pdb=" O ALA I 676 " (cutoff:3.500A) Processing helix chain 'I' and resid 687 through 690 No H-bonds generated for 'chain 'I' and resid 687 through 690' Processing helix chain 'J' and resid 66 through 77 Processing helix chain 'J' and resid 96 through 99 No H-bonds generated for 'chain 'J' and resid 96 through 99' Processing helix chain 'J' and resid 101 through 105 Processing helix chain 'J' and resid 111 through 113 No H-bonds generated for 'chain 'J' and resid 111 through 113' Processing helix chain 'J' and resid 117 through 119 No H-bonds generated for 'chain 'J' and resid 117 through 119' Processing helix chain 'J' and resid 150 through 153 Processing helix chain 'J' and resid 165 through 169 Processing helix chain 'J' and resid 177 through 191 removed outlier: 5.654A pdb=" N ASN J 182 " --> pdb=" O ASP J 178 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N TYR J 183 " --> pdb=" O ASP J 179 " (cutoff:3.500A) Processing helix chain 'J' and resid 203 through 220 Processing helix chain 'J' and resid 282 through 285 No H-bonds generated for 'chain 'J' and resid 282 through 285' Processing helix chain 'J' and resid 300 through 302 No H-bonds generated for 'chain 'J' and resid 300 through 302' Processing helix chain 'J' and resid 353 through 360 Processing helix chain 'J' and resid 365 through 371 Processing helix chain 'J' and resid 403 through 409 Processing helix chain 'J' and resid 439 through 442 removed outlier: 4.109A pdb=" N ASN J 442 " --> pdb=" O ALA J 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 439 through 442' Processing helix chain 'J' and resid 461 through 467 Processing helix chain 'J' and resid 525 through 531 Processing helix chain 'J' and resid 533 through 559 removed outlier: 4.073A pdb=" N GLN J 554 " --> pdb=" O ILE J 550 " (cutoff:3.500A) Processing helix chain 'J' and resid 572 through 592 removed outlier: 7.118A pdb=" N ALA J 587 " --> pdb=" O ALA J 583 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N ASN J 588 " --> pdb=" O THR J 584 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N TRP J 589 " --> pdb=" O TYR J 585 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N TRP J 590 " --> pdb=" O GLY J 586 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N HIS J 591 " --> pdb=" O ALA J 587 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N TYR J 592 " --> pdb=" O ASN J 588 " (cutoff:3.500A) Processing helix chain 'J' and resid 595 through 598 No H-bonds generated for 'chain 'J' and resid 595 through 598' Processing helix chain 'J' and resid 603 through 621 removed outlier: 4.056A pdb=" N TYR J 617 " --> pdb=" O SER J 613 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N TYR J 618 " --> pdb=" O LYS J 614 " (cutoff:3.500A) Proline residue: J 619 - end of helix Processing helix chain 'J' and resid 656 through 658 No H-bonds generated for 'chain 'J' and resid 656 through 658' Processing helix chain 'J' and resid 668 through 683 removed outlier: 3.519A pdb=" N ASP J 680 " --> pdb=" O ALA J 676 " (cutoff:3.500A) Processing helix chain 'J' and resid 688 through 690 No H-bonds generated for 'chain 'J' and resid 688 through 690' Processing helix chain 'K' and resid 68 through 77 Processing helix chain 'K' and resid 96 through 99 No H-bonds generated for 'chain 'K' and resid 96 through 99' Processing helix chain 'K' and resid 101 through 105 Processing helix chain 'K' and resid 133 through 135 No H-bonds generated for 'chain 'K' and resid 133 through 135' Processing helix chain 'K' and resid 150 through 153 removed outlier: 3.570A pdb=" N MET K 153 " --> pdb=" O GLY K 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 150 through 153' Processing helix chain 'K' and resid 165 through 168 No H-bonds generated for 'chain 'K' and resid 165 through 168' Processing helix chain 'K' and resid 177 through 191 removed outlier: 5.769A pdb=" N ASN K 182 " --> pdb=" O ASP K 178 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N TYR K 183 " --> pdb=" O ASP K 179 " (cutoff:3.500A) Processing helix chain 'K' and resid 201 through 220 Processing helix chain 'K' and resid 283 through 286 No H-bonds generated for 'chain 'K' and resid 283 through 286' Processing helix chain 'K' and resid 300 through 302 No H-bonds generated for 'chain 'K' and resid 300 through 302' Processing helix chain 'K' and resid 350 through 359 Proline residue: K 354 - end of helix Processing helix chain 'K' and resid 365 through 371 Processing helix chain 'K' and resid 403 through 409 Processing helix chain 'K' and resid 439 through 442 removed outlier: 4.588A pdb=" N ASN K 442 " --> pdb=" O ALA K 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 439 through 442' Processing helix chain 'K' and resid 461 through 467 Processing helix chain 'K' and resid 521 through 558 Proline residue: K 526 - end of helix removed outlier: 3.693A pdb=" N ALA K 533 " --> pdb=" O GLN K 529 " (cutoff:3.500A) Proline residue: K 534 - end of helix Processing helix chain 'K' and resid 572 through 585 Processing helix chain 'K' and resid 589 through 593 removed outlier: 3.757A pdb=" N TYR K 592 " --> pdb=" O TRP K 589 " (cutoff:3.500A) Processing helix chain 'K' and resid 595 through 598 No H-bonds generated for 'chain 'K' and resid 595 through 598' Processing helix chain 'K' and resid 603 through 621 removed outlier: 4.615A pdb=" N TYR K 617 " --> pdb=" O SER K 613 " (cutoff:3.500A) removed outlier: 5.062A pdb=" N TYR K 618 " --> pdb=" O LYS K 614 " (cutoff:3.500A) Proline residue: K 619 - end of helix Processing helix chain 'K' and resid 656 through 658 No H-bonds generated for 'chain 'K' and resid 656 through 658' Processing helix chain 'K' and resid 668 through 683 removed outlier: 4.206A pdb=" N SER K 672 " --> pdb=" O TRP K 668 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP K 680 " --> pdb=" O ALA K 676 " (cutoff:3.500A) Processing helix chain 'K' and resid 687 through 690 No H-bonds generated for 'chain 'K' and resid 687 through 690' Processing helix chain 'L' and resid 66 through 77 Processing helix chain 'L' and resid 96 through 99 No H-bonds generated for 'chain 'L' and resid 96 through 99' Processing helix chain 'L' and resid 101 through 105 Processing helix chain 'L' and resid 111 through 113 No H-bonds generated for 'chain 'L' and resid 111 through 113' Processing helix chain 'L' and resid 117 through 119 No H-bonds generated for 'chain 'L' and resid 117 through 119' Processing helix chain 'L' and resid 150 through 153 Processing helix chain 'L' and resid 165 through 169 Processing helix chain 'L' and resid 177 through 191 removed outlier: 5.654A pdb=" N ASN L 182 " --> pdb=" O ASP L 178 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N TYR L 183 " --> pdb=" O ASP L 179 " (cutoff:3.500A) Processing helix chain 'L' and resid 203 through 220 Processing helix chain 'L' and resid 282 through 285 No H-bonds generated for 'chain 'L' and resid 282 through 285' Processing helix chain 'L' and resid 300 through 302 No H-bonds generated for 'chain 'L' and resid 300 through 302' Processing helix chain 'L' and resid 353 through 360 Processing helix chain 'L' and resid 365 through 371 Processing helix chain 'L' and resid 403 through 409 Processing helix chain 'L' and resid 439 through 442 removed outlier: 4.110A pdb=" N ASN L 442 " --> pdb=" O ALA L 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 439 through 442' Processing helix chain 'L' and resid 461 through 467 Processing helix chain 'L' and resid 525 through 531 Processing helix chain 'L' and resid 533 through 559 removed outlier: 4.072A pdb=" N GLN L 554 " --> pdb=" O ILE L 550 " (cutoff:3.500A) Processing helix chain 'L' and resid 572 through 592 removed outlier: 7.118A pdb=" N ALA L 587 " --> pdb=" O ALA L 583 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N ASN L 588 " --> pdb=" O THR L 584 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N TRP L 589 " --> pdb=" O TYR L 585 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N TRP L 590 " --> pdb=" O GLY L 586 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N HIS L 591 " --> pdb=" O ALA L 587 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N TYR L 592 " --> pdb=" O ASN L 588 " (cutoff:3.500A) Processing helix chain 'L' and resid 595 through 598 No H-bonds generated for 'chain 'L' and resid 595 through 598' Processing helix chain 'L' and resid 603 through 621 removed outlier: 4.056A pdb=" N TYR L 617 " --> pdb=" O SER L 613 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N TYR L 618 " --> pdb=" O LYS L 614 " (cutoff:3.500A) Proline residue: L 619 - end of helix Processing helix chain 'L' and resid 656 through 658 No H-bonds generated for 'chain 'L' and resid 656 through 658' Processing helix chain 'L' and resid 668 through 683 removed outlier: 3.519A pdb=" N ASP L 680 " --> pdb=" O ALA L 676 " (cutoff:3.500A) Processing helix chain 'L' and resid 688 through 690 No H-bonds generated for 'chain 'L' and resid 688 through 690' Processing helix chain 'M' and resid 68 through 77 Processing helix chain 'M' and resid 96 through 99 No H-bonds generated for 'chain 'M' and resid 96 through 99' Processing helix chain 'M' and resid 101 through 105 Processing helix chain 'M' and resid 133 through 135 No H-bonds generated for 'chain 'M' and resid 133 through 135' Processing helix chain 'M' and resid 150 through 153 removed outlier: 3.570A pdb=" N MET M 153 " --> pdb=" O GLY M 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 150 through 153' Processing helix chain 'M' and resid 165 through 168 No H-bonds generated for 'chain 'M' and resid 165 through 168' Processing helix chain 'M' and resid 177 through 191 removed outlier: 5.770A pdb=" N ASN M 182 " --> pdb=" O ASP M 178 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N TYR M 183 " --> pdb=" O ASP M 179 " (cutoff:3.500A) Processing helix chain 'M' and resid 201 through 220 Processing helix chain 'M' and resid 283 through 286 No H-bonds generated for 'chain 'M' and resid 283 through 286' Processing helix chain 'M' and resid 300 through 302 No H-bonds generated for 'chain 'M' and resid 300 through 302' Processing helix chain 'M' and resid 350 through 359 Proline residue: M 354 - end of helix Processing helix chain 'M' and resid 365 through 371 Processing helix chain 'M' and resid 403 through 409 Processing helix chain 'M' and resid 439 through 442 removed outlier: 4.587A pdb=" N ASN M 442 " --> pdb=" O ALA M 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 439 through 442' Processing helix chain 'M' and resid 461 through 467 Processing helix chain 'M' and resid 521 through 558 Proline residue: M 526 - end of helix removed outlier: 3.693A pdb=" N ALA M 533 " --> pdb=" O GLN M 529 " (cutoff:3.500A) Proline residue: M 534 - end of helix Processing helix chain 'M' and resid 572 through 585 Processing helix chain 'M' and resid 589 through 593 removed outlier: 3.757A pdb=" N TYR M 592 " --> pdb=" O TRP M 589 " (cutoff:3.500A) Processing helix chain 'M' and resid 595 through 598 No H-bonds generated for 'chain 'M' and resid 595 through 598' Processing helix chain 'M' and resid 603 through 621 removed outlier: 4.614A pdb=" N TYR M 617 " --> pdb=" O SER M 613 " (cutoff:3.500A) removed outlier: 5.062A pdb=" N TYR M 618 " --> pdb=" O LYS M 614 " (cutoff:3.500A) Proline residue: M 619 - end of helix Processing helix chain 'M' and resid 656 through 658 No H-bonds generated for 'chain 'M' and resid 656 through 658' Processing helix chain 'M' and resid 668 through 683 removed outlier: 4.207A pdb=" N SER M 672 " --> pdb=" O TRP M 668 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP M 680 " --> pdb=" O ALA M 676 " (cutoff:3.500A) Processing helix chain 'M' and resid 687 through 690 No H-bonds generated for 'chain 'M' and resid 687 through 690' Processing helix chain 'N' and resid 66 through 77 Processing helix chain 'N' and resid 96 through 99 No H-bonds generated for 'chain 'N' and resid 96 through 99' Processing helix chain 'N' and resid 101 through 105 Processing helix chain 'N' and resid 111 through 113 No H-bonds generated for 'chain 'N' and resid 111 through 113' Processing helix chain 'N' and resid 117 through 119 No H-bonds generated for 'chain 'N' and resid 117 through 119' Processing helix chain 'N' and resid 150 through 153 Processing helix chain 'N' and resid 165 through 169 Processing helix chain 'N' and resid 177 through 191 removed outlier: 5.654A pdb=" N ASN N 182 " --> pdb=" O ASP N 178 " (cutoff:3.500A) removed outlier: 5.029A pdb=" N TYR N 183 " --> pdb=" O ASP N 179 " (cutoff:3.500A) Processing helix chain 'N' and resid 203 through 220 Processing helix chain 'N' and resid 282 through 285 No H-bonds generated for 'chain 'N' and resid 282 through 285' Processing helix chain 'N' and resid 300 through 302 No H-bonds generated for 'chain 'N' and resid 300 through 302' Processing helix chain 'N' and resid 353 through 360 Processing helix chain 'N' and resid 365 through 371 Processing helix chain 'N' and resid 403 through 409 Processing helix chain 'N' and resid 439 through 442 removed outlier: 4.109A pdb=" N ASN N 442 " --> pdb=" O ALA N 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 439 through 442' Processing helix chain 'N' and resid 461 through 467 Processing helix chain 'N' and resid 525 through 531 Processing helix chain 'N' and resid 533 through 559 removed outlier: 4.073A pdb=" N GLN N 554 " --> pdb=" O ILE N 550 " (cutoff:3.500A) Processing helix chain 'N' and resid 572 through 592 removed outlier: 7.118A pdb=" N ALA N 587 " --> pdb=" O ALA N 583 " (cutoff:3.500A) removed outlier: 7.491A pdb=" N ASN N 588 " --> pdb=" O THR N 584 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N TRP N 589 " --> pdb=" O TYR N 585 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N TRP N 590 " --> pdb=" O GLY N 586 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N HIS N 591 " --> pdb=" O ALA N 587 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N TYR N 592 " --> pdb=" O ASN N 588 " (cutoff:3.500A) Processing helix chain 'N' and resid 595 through 598 No H-bonds generated for 'chain 'N' and resid 595 through 598' Processing helix chain 'N' and resid 603 through 621 removed outlier: 4.056A pdb=" N TYR N 617 " --> pdb=" O SER N 613 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N TYR N 618 " --> pdb=" O LYS N 614 " (cutoff:3.500A) Proline residue: N 619 - end of helix Processing helix chain 'N' and resid 656 through 658 No H-bonds generated for 'chain 'N' and resid 656 through 658' Processing helix chain 'N' and resid 668 through 683 removed outlier: 3.519A pdb=" N ASP N 680 " --> pdb=" O ALA N 676 " (cutoff:3.500A) Processing helix chain 'N' and resid 688 through 690 No H-bonds generated for 'chain 'N' and resid 688 through 690' Processing helix chain 'O' and resid 68 through 77 Processing helix chain 'O' and resid 96 through 99 No H-bonds generated for 'chain 'O' and resid 96 through 99' Processing helix chain 'O' and resid 101 through 105 Processing helix chain 'O' and resid 133 through 135 No H-bonds generated for 'chain 'O' and resid 133 through 135' Processing helix chain 'O' and resid 150 through 153 removed outlier: 3.570A pdb=" N MET O 153 " --> pdb=" O GLY O 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 150 through 153' Processing helix chain 'O' and resid 165 through 168 No H-bonds generated for 'chain 'O' and resid 165 through 168' Processing helix chain 'O' and resid 177 through 191 removed outlier: 5.770A pdb=" N ASN O 182 " --> pdb=" O ASP O 178 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N TYR O 183 " --> pdb=" O ASP O 179 " (cutoff:3.500A) Processing helix chain 'O' and resid 201 through 220 Processing helix chain 'O' and resid 283 through 286 No H-bonds generated for 'chain 'O' and resid 283 through 286' Processing helix chain 'O' and resid 300 through 302 No H-bonds generated for 'chain 'O' and resid 300 through 302' Processing helix chain 'O' and resid 350 through 359 Proline residue: O 354 - end of helix Processing helix chain 'O' and resid 365 through 371 Processing helix chain 'O' and resid 403 through 409 Processing helix chain 'O' and resid 439 through 442 removed outlier: 4.588A pdb=" N ASN O 442 " --> pdb=" O ALA O 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 439 through 442' Processing helix chain 'O' and resid 461 through 467 Processing helix chain 'O' and resid 521 through 558 Proline residue: O 526 - end of helix removed outlier: 3.694A pdb=" N ALA O 533 " --> pdb=" O GLN O 529 " (cutoff:3.500A) Proline residue: O 534 - end of helix Processing helix chain 'O' and resid 572 through 585 Processing helix chain 'O' and resid 589 through 593 removed outlier: 3.757A pdb=" N TYR O 592 " --> pdb=" O TRP O 589 " (cutoff:3.500A) Processing helix chain 'O' and resid 595 through 598 No H-bonds generated for 'chain 'O' and resid 595 through 598' Processing helix chain 'O' and resid 603 through 621 removed outlier: 4.615A pdb=" N TYR O 617 " --> pdb=" O SER O 613 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N TYR O 618 " --> pdb=" O LYS O 614 " (cutoff:3.500A) Proline residue: O 619 - end of helix Processing helix chain 'O' and resid 656 through 658 No H-bonds generated for 'chain 'O' and resid 656 through 658' Processing helix chain 'O' and resid 668 through 683 removed outlier: 4.206A pdb=" N SER O 672 " --> pdb=" O TRP O 668 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP O 680 " --> pdb=" O ALA O 676 " (cutoff:3.500A) Processing helix chain 'O' and resid 687 through 690 No H-bonds generated for 'chain 'O' and resid 687 through 690' Processing helix chain 'P' and resid 66 through 77 Processing helix chain 'P' and resid 96 through 99 No H-bonds generated for 'chain 'P' and resid 96 through 99' Processing helix chain 'P' and resid 101 through 105 Processing helix chain 'P' and resid 111 through 113 No H-bonds generated for 'chain 'P' and resid 111 through 113' Processing helix chain 'P' and resid 117 through 119 No H-bonds generated for 'chain 'P' and resid 117 through 119' Processing helix chain 'P' and resid 150 through 153 Processing helix chain 'P' and resid 165 through 169 Processing helix chain 'P' and resid 177 through 191 removed outlier: 5.655A pdb=" N ASN P 182 " --> pdb=" O ASP P 178 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N TYR P 183 " --> pdb=" O ASP P 179 " (cutoff:3.500A) Processing helix chain 'P' and resid 203 through 220 Processing helix chain 'P' and resid 282 through 285 No H-bonds generated for 'chain 'P' and resid 282 through 285' Processing helix chain 'P' and resid 300 through 302 No H-bonds generated for 'chain 'P' and resid 300 through 302' Processing helix chain 'P' and resid 353 through 360 Processing helix chain 'P' and resid 365 through 371 Processing helix chain 'P' and resid 403 through 409 Processing helix chain 'P' and resid 439 through 442 removed outlier: 4.109A pdb=" N ASN P 442 " --> pdb=" O ALA P 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 439 through 442' Processing helix chain 'P' and resid 461 through 467 Processing helix chain 'P' and resid 525 through 531 Processing helix chain 'P' and resid 533 through 559 removed outlier: 4.073A pdb=" N GLN P 554 " --> pdb=" O ILE P 550 " (cutoff:3.500A) Processing helix chain 'P' and resid 572 through 592 removed outlier: 7.119A pdb=" N ALA P 587 " --> pdb=" O ALA P 583 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N ASN P 588 " --> pdb=" O THR P 584 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N TRP P 589 " --> pdb=" O TYR P 585 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N TRP P 590 " --> pdb=" O GLY P 586 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N HIS P 591 " --> pdb=" O ALA P 587 " (cutoff:3.500A) removed outlier: 4.760A pdb=" N TYR P 592 " --> pdb=" O ASN P 588 " (cutoff:3.500A) Processing helix chain 'P' and resid 595 through 598 No H-bonds generated for 'chain 'P' and resid 595 through 598' Processing helix chain 'P' and resid 603 through 621 removed outlier: 4.055A pdb=" N TYR P 617 " --> pdb=" O SER P 613 " (cutoff:3.500A) removed outlier: 4.436A pdb=" N TYR P 618 " --> pdb=" O LYS P 614 " (cutoff:3.500A) Proline residue: P 619 - end of helix Processing helix chain 'P' and resid 656 through 658 No H-bonds generated for 'chain 'P' and resid 656 through 658' Processing helix chain 'P' and resid 668 through 683 removed outlier: 3.519A pdb=" N ASP P 680 " --> pdb=" O ALA P 676 " (cutoff:3.500A) Processing helix chain 'P' and resid 688 through 690 No H-bonds generated for 'chain 'P' and resid 688 through 690' Processing helix chain 'Q' and resid 68 through 77 Processing helix chain 'Q' and resid 96 through 99 No H-bonds generated for 'chain 'Q' and resid 96 through 99' Processing helix chain 'Q' and resid 101 through 105 Processing helix chain 'Q' and resid 133 through 135 No H-bonds generated for 'chain 'Q' and resid 133 through 135' Processing helix chain 'Q' and resid 150 through 153 removed outlier: 3.570A pdb=" N MET Q 153 " --> pdb=" O GLY Q 150 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 150 through 153' Processing helix chain 'Q' and resid 165 through 168 No H-bonds generated for 'chain 'Q' and resid 165 through 168' Processing helix chain 'Q' and resid 177 through 191 removed outlier: 5.769A pdb=" N ASN Q 182 " --> pdb=" O ASP Q 178 " (cutoff:3.500A) removed outlier: 5.314A pdb=" N TYR Q 183 " --> pdb=" O ASP Q 179 " (cutoff:3.500A) Processing helix chain 'Q' and resid 201 through 220 Processing helix chain 'Q' and resid 283 through 286 No H-bonds generated for 'chain 'Q' and resid 283 through 286' Processing helix chain 'Q' and resid 300 through 302 No H-bonds generated for 'chain 'Q' and resid 300 through 302' Processing helix chain 'Q' and resid 350 through 359 Proline residue: Q 354 - end of helix Processing helix chain 'Q' and resid 365 through 371 Processing helix chain 'Q' and resid 403 through 409 Processing helix chain 'Q' and resid 439 through 442 removed outlier: 4.588A pdb=" N ASN Q 442 " --> pdb=" O ALA Q 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 439 through 442' Processing helix chain 'Q' and resid 461 through 467 Processing helix chain 'Q' and resid 521 through 558 Proline residue: Q 526 - end of helix removed outlier: 3.695A pdb=" N ALA Q 533 " --> pdb=" O GLN Q 529 " (cutoff:3.500A) Proline residue: Q 534 - end of helix Processing helix chain 'Q' and resid 572 through 585 Processing helix chain 'Q' and resid 589 through 593 removed outlier: 3.757A pdb=" N TYR Q 592 " --> pdb=" O TRP Q 589 " (cutoff:3.500A) Processing helix chain 'Q' and resid 595 through 598 No H-bonds generated for 'chain 'Q' and resid 595 through 598' Processing helix chain 'Q' and resid 603 through 621 removed outlier: 4.615A pdb=" N TYR Q 617 " --> pdb=" O SER Q 613 " (cutoff:3.500A) removed outlier: 5.061A pdb=" N TYR Q 618 " --> pdb=" O LYS Q 614 " (cutoff:3.500A) Proline residue: Q 619 - end of helix Processing helix chain 'Q' and resid 656 through 658 No H-bonds generated for 'chain 'Q' and resid 656 through 658' Processing helix chain 'Q' and resid 668 through 683 removed outlier: 4.206A pdb=" N SER Q 672 " --> pdb=" O TRP Q 668 " (cutoff:3.500A) removed outlier: 3.547A pdb=" N ASP Q 680 " --> pdb=" O ALA Q 676 " (cutoff:3.500A) Processing helix chain 'Q' and resid 687 through 690 No H-bonds generated for 'chain 'Q' and resid 687 through 690' Processing helix chain 'R' and resid 66 through 77 Processing helix chain 'R' and resid 96 through 99 No H-bonds generated for 'chain 'R' and resid 96 through 99' Processing helix chain 'R' and resid 101 through 105 Processing helix chain 'R' and resid 111 through 113 No H-bonds generated for 'chain 'R' and resid 111 through 113' Processing helix chain 'R' and resid 117 through 119 No H-bonds generated for 'chain 'R' and resid 117 through 119' Processing helix chain 'R' and resid 150 through 153 Processing helix chain 'R' and resid 165 through 169 Processing helix chain 'R' and resid 177 through 191 removed outlier: 5.654A pdb=" N ASN R 182 " --> pdb=" O ASP R 178 " (cutoff:3.500A) removed outlier: 5.030A pdb=" N TYR R 183 " --> pdb=" O ASP R 179 " (cutoff:3.500A) Processing helix chain 'R' and resid 203 through 220 Processing helix chain 'R' and resid 282 through 285 No H-bonds generated for 'chain 'R' and resid 282 through 285' Processing helix chain 'R' and resid 300 through 302 No H-bonds generated for 'chain 'R' and resid 300 through 302' Processing helix chain 'R' and resid 353 through 360 Processing helix chain 'R' and resid 365 through 371 Processing helix chain 'R' and resid 403 through 409 Processing helix chain 'R' and resid 439 through 442 removed outlier: 4.108A pdb=" N ASN R 442 " --> pdb=" O ALA R 439 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 439 through 442' Processing helix chain 'R' and resid 461 through 467 Processing helix chain 'R' and resid 525 through 531 Processing helix chain 'R' and resid 533 through 559 removed outlier: 4.073A pdb=" N GLN R 554 " --> pdb=" O ILE R 550 " (cutoff:3.500A) Processing helix chain 'R' and resid 572 through 592 removed outlier: 7.118A pdb=" N ALA R 587 " --> pdb=" O ALA R 583 " (cutoff:3.500A) removed outlier: 7.490A pdb=" N ASN R 588 " --> pdb=" O THR R 584 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N TRP R 589 " --> pdb=" O TYR R 585 " (cutoff:3.500A) removed outlier: 5.645A pdb=" N TRP R 590 " --> pdb=" O GLY R 586 " (cutoff:3.500A) removed outlier: 6.096A pdb=" N HIS R 591 " --> pdb=" O ALA R 587 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N TYR R 592 " --> pdb=" O ASN R 588 " (cutoff:3.500A) Processing helix chain 'R' and resid 595 through 598 No H-bonds generated for 'chain 'R' and resid 595 through 598' Processing helix chain 'R' and resid 603 through 621 removed outlier: 4.056A pdb=" N TYR R 617 " --> pdb=" O SER R 613 " (cutoff:3.500A) removed outlier: 4.437A pdb=" N TYR R 618 " --> pdb=" O LYS R 614 " (cutoff:3.500A) Proline residue: R 619 - end of helix Processing helix chain 'R' and resid 656 through 658 No H-bonds generated for 'chain 'R' and resid 656 through 658' Processing helix chain 'R' and resid 668 through 683 removed outlier: 3.519A pdb=" N ASP R 680 " --> pdb=" O ALA R 676 " (cutoff:3.500A) Processing helix chain 'R' and resid 688 through 690 No H-bonds generated for 'chain 'R' and resid 688 through 690' Processing sheet with id= A, first strand: chain 'A' and resid 651 through 653 removed outlier: 6.059A pdb=" N VAL A 344 " --> pdb=" O ARG A 652 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'A' and resid 124 through 128 removed outlier: 3.576A pdb=" N HIS A 144 " --> pdb=" O TRP A 125 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'A' and resid 269 through 271 Processing sheet with id= D, first strand: chain 'A' and resid 335 through 339 removed outlier: 3.738A pdb=" N GLY A 325 " --> pdb=" O ILE A 317 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ASN A 327 " --> pdb=" O ARG A 315 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N ARG A 315 " --> pdb=" O ASN A 327 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N ILE A 329 " --> pdb=" O VAL A 313 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N VAL A 313 " --> pdb=" O ILE A 329 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'A' and resid 564 through 567 removed outlier: 3.700A pdb=" N SER A 564 " --> pdb=" O HIS A 400 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU A 479 " --> pdb=" O THR A 395 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'A' and resid 490 through 493 Processing sheet with id= G, first strand: chain 'B' and resid 55 through 57 removed outlier: 4.332A pdb=" N LEU B 55 " --> pdb=" O TYR B 337 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N TYR B 328 " --> pdb=" O HIS B 336 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N VAL B 324 " --> pdb=" O VAL B 340 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N ILE B 317 " --> pdb=" O VAL B 324 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'B' and resid 343 through 346 removed outlier: 3.794A pdb=" N ILE B 84 " --> pdb=" O ILE B 59 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain 'B' and resid 124 through 128 removed outlier: 3.525A pdb=" N HIS B 144 " --> pdb=" O TRP B 125 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ILE B 142 " --> pdb=" O GLY B 127 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'B' and resid 269 through 271 Processing sheet with id= K, first strand: chain 'B' and resid 391 through 393 removed outlier: 3.650A pdb=" N ALA B 481 " --> pdb=" O PRO B 393 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'B' and resid 476 through 478 Processing sheet with id= M, first strand: chain 'B' and resid 491 through 493 removed outlier: 3.637A pdb=" N TYR B 491 " --> pdb=" O PHE B 507 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'C' and resid 651 through 653 removed outlier: 6.058A pdb=" N VAL C 344 " --> pdb=" O ARG C 652 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'C' and resid 124 through 128 removed outlier: 3.576A pdb=" N HIS C 144 " --> pdb=" O TRP C 125 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'C' and resid 269 through 271 Processing sheet with id= Q, first strand: chain 'C' and resid 335 through 339 removed outlier: 3.738A pdb=" N GLY C 325 " --> pdb=" O ILE C 317 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ASN C 327 " --> pdb=" O ARG C 315 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N ARG C 315 " --> pdb=" O ASN C 327 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N ILE C 329 " --> pdb=" O VAL C 313 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N VAL C 313 " --> pdb=" O ILE C 329 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'C' and resid 564 through 567 removed outlier: 3.700A pdb=" N SER C 564 " --> pdb=" O HIS C 400 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU C 479 " --> pdb=" O THR C 395 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'C' and resid 490 through 493 Processing sheet with id= T, first strand: chain 'D' and resid 55 through 57 removed outlier: 4.332A pdb=" N LEU D 55 " --> pdb=" O TYR D 337 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N TYR D 328 " --> pdb=" O HIS D 336 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N VAL D 324 " --> pdb=" O VAL D 340 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N ILE D 317 " --> pdb=" O VAL D 324 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'D' and resid 343 through 346 removed outlier: 3.794A pdb=" N ILE D 84 " --> pdb=" O ILE D 59 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'D' and resid 124 through 128 removed outlier: 3.525A pdb=" N HIS D 144 " --> pdb=" O TRP D 125 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ILE D 142 " --> pdb=" O GLY D 127 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'D' and resid 269 through 271 Processing sheet with id= X, first strand: chain 'D' and resid 391 through 393 removed outlier: 3.650A pdb=" N ALA D 481 " --> pdb=" O PRO D 393 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'D' and resid 476 through 478 Processing sheet with id= Z, first strand: chain 'D' and resid 491 through 493 removed outlier: 3.636A pdb=" N TYR D 491 " --> pdb=" O PHE D 507 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'E' and resid 651 through 653 removed outlier: 6.059A pdb=" N VAL E 344 " --> pdb=" O ARG E 652 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'E' and resid 124 through 128 removed outlier: 3.576A pdb=" N HIS E 144 " --> pdb=" O TRP E 125 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'E' and resid 269 through 271 Processing sheet with id= AD, first strand: chain 'E' and resid 335 through 339 removed outlier: 3.738A pdb=" N GLY E 325 " --> pdb=" O ILE E 317 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ASN E 327 " --> pdb=" O ARG E 315 " (cutoff:3.500A) removed outlier: 4.541A pdb=" N ARG E 315 " --> pdb=" O ASN E 327 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N ILE E 329 " --> pdb=" O VAL E 313 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N VAL E 313 " --> pdb=" O ILE E 329 " (cutoff:3.500A) Processing sheet with id= AE, first strand: chain 'E' and resid 564 through 567 removed outlier: 3.700A pdb=" N SER E 564 " --> pdb=" O HIS E 400 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU E 479 " --> pdb=" O THR E 395 " (cutoff:3.500A) Processing sheet with id= AF, first strand: chain 'E' and resid 490 through 493 Processing sheet with id= AG, first strand: chain 'F' and resid 55 through 57 removed outlier: 4.333A pdb=" N LEU F 55 " --> pdb=" O TYR F 337 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N TYR F 328 " --> pdb=" O HIS F 336 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N VAL F 324 " --> pdb=" O VAL F 340 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N ILE F 317 " --> pdb=" O VAL F 324 " (cutoff:3.500A) Processing sheet with id= AH, first strand: chain 'F' and resid 343 through 346 removed outlier: 3.793A pdb=" N ILE F 84 " --> pdb=" O ILE F 59 " (cutoff:3.500A) Processing sheet with id= AI, first strand: chain 'F' and resid 124 through 128 removed outlier: 3.525A pdb=" N HIS F 144 " --> pdb=" O TRP F 125 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ILE F 142 " --> pdb=" O GLY F 127 " (cutoff:3.500A) Processing sheet with id= AJ, first strand: chain 'F' and resid 269 through 271 Processing sheet with id= AK, first strand: chain 'F' and resid 391 through 393 removed outlier: 3.650A pdb=" N ALA F 481 " --> pdb=" O PRO F 393 " (cutoff:3.500A) Processing sheet with id= AL, first strand: chain 'F' and resid 476 through 478 Processing sheet with id= AM, first strand: chain 'F' and resid 491 through 493 removed outlier: 3.637A pdb=" N TYR F 491 " --> pdb=" O PHE F 507 " (cutoff:3.500A) Processing sheet with id= AN, first strand: chain 'G' and resid 651 through 653 removed outlier: 6.060A pdb=" N VAL G 344 " --> pdb=" O ARG G 652 " (cutoff:3.500A) Processing sheet with id= AO, first strand: chain 'G' and resid 124 through 128 removed outlier: 3.576A pdb=" N HIS G 144 " --> pdb=" O TRP G 125 " (cutoff:3.500A) Processing sheet with id= AP, first strand: chain 'G' and resid 269 through 271 Processing sheet with id= AQ, first strand: chain 'G' and resid 335 through 339 removed outlier: 3.738A pdb=" N GLY G 325 " --> pdb=" O ILE G 317 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ASN G 327 " --> pdb=" O ARG G 315 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N ARG G 315 " --> pdb=" O ASN G 327 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N ILE G 329 " --> pdb=" O VAL G 313 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N VAL G 313 " --> pdb=" O ILE G 329 " (cutoff:3.500A) Processing sheet with id= AR, first strand: chain 'G' and resid 564 through 567 removed outlier: 3.699A pdb=" N SER G 564 " --> pdb=" O HIS G 400 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU G 479 " --> pdb=" O THR G 395 " (cutoff:3.500A) Processing sheet with id= AS, first strand: chain 'G' and resid 490 through 493 Processing sheet with id= AT, first strand: chain 'H' and resid 55 through 57 removed outlier: 4.332A pdb=" N LEU H 55 " --> pdb=" O TYR H 337 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N TYR H 328 " --> pdb=" O HIS H 336 " (cutoff:3.500A) removed outlier: 5.158A pdb=" N VAL H 324 " --> pdb=" O VAL H 340 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N ILE H 317 " --> pdb=" O VAL H 324 " (cutoff:3.500A) Processing sheet with id= AU, first strand: chain 'H' and resid 343 through 346 removed outlier: 3.793A pdb=" N ILE H 84 " --> pdb=" O ILE H 59 " (cutoff:3.500A) Processing sheet with id= AV, first strand: chain 'H' and resid 124 through 128 removed outlier: 3.526A pdb=" N HIS H 144 " --> pdb=" O TRP H 125 " (cutoff:3.500A) removed outlier: 3.659A pdb=" N ILE H 142 " --> pdb=" O GLY H 127 " (cutoff:3.500A) Processing sheet with id= AW, first strand: chain 'H' and resid 269 through 271 Processing sheet with id= AX, first strand: chain 'H' and resid 391 through 393 removed outlier: 3.650A pdb=" N ALA H 481 " --> pdb=" O PRO H 393 " (cutoff:3.500A) Processing sheet with id= AY, first strand: chain 'H' and resid 476 through 478 Processing sheet with id= AZ, first strand: chain 'H' and resid 491 through 493 removed outlier: 3.636A pdb=" N TYR H 491 " --> pdb=" O PHE H 507 " (cutoff:3.500A) Processing sheet with id= BA, first strand: chain 'I' and resid 651 through 653 removed outlier: 6.060A pdb=" N VAL I 344 " --> pdb=" O ARG I 652 " (cutoff:3.500A) Processing sheet with id= BB, first strand: chain 'I' and resid 124 through 128 removed outlier: 3.576A pdb=" N HIS I 144 " --> pdb=" O TRP I 125 " (cutoff:3.500A) Processing sheet with id= BC, first strand: chain 'I' and resid 269 through 271 Processing sheet with id= BD, first strand: chain 'I' and resid 335 through 339 removed outlier: 3.738A pdb=" N GLY I 325 " --> pdb=" O ILE I 317 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ASN I 327 " --> pdb=" O ARG I 315 " (cutoff:3.500A) removed outlier: 4.539A pdb=" N ARG I 315 " --> pdb=" O ASN I 327 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N ILE I 329 " --> pdb=" O VAL I 313 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N VAL I 313 " --> pdb=" O ILE I 329 " (cutoff:3.500A) Processing sheet with id= BE, first strand: chain 'I' and resid 564 through 567 removed outlier: 3.700A pdb=" N SER I 564 " --> pdb=" O HIS I 400 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU I 479 " --> pdb=" O THR I 395 " (cutoff:3.500A) Processing sheet with id= BF, first strand: chain 'I' and resid 490 through 493 Processing sheet with id= BG, first strand: chain 'J' and resid 55 through 57 removed outlier: 4.332A pdb=" N LEU J 55 " --> pdb=" O TYR J 337 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N TYR J 328 " --> pdb=" O HIS J 336 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N VAL J 324 " --> pdb=" O VAL J 340 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N ILE J 317 " --> pdb=" O VAL J 324 " (cutoff:3.500A) Processing sheet with id= BH, first strand: chain 'J' and resid 343 through 346 removed outlier: 3.793A pdb=" N ILE J 84 " --> pdb=" O ILE J 59 " (cutoff:3.500A) Processing sheet with id= BI, first strand: chain 'J' and resid 124 through 128 removed outlier: 3.525A pdb=" N HIS J 144 " --> pdb=" O TRP J 125 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ILE J 142 " --> pdb=" O GLY J 127 " (cutoff:3.500A) Processing sheet with id= BJ, first strand: chain 'J' and resid 269 through 271 Processing sheet with id= BK, first strand: chain 'J' and resid 391 through 393 removed outlier: 3.649A pdb=" N ALA J 481 " --> pdb=" O PRO J 393 " (cutoff:3.500A) Processing sheet with id= BL, first strand: chain 'J' and resid 476 through 478 Processing sheet with id= BM, first strand: chain 'J' and resid 491 through 493 removed outlier: 3.636A pdb=" N TYR J 491 " --> pdb=" O PHE J 507 " (cutoff:3.500A) Processing sheet with id= BN, first strand: chain 'K' and resid 651 through 653 removed outlier: 6.059A pdb=" N VAL K 344 " --> pdb=" O ARG K 652 " (cutoff:3.500A) Processing sheet with id= BO, first strand: chain 'K' and resid 124 through 128 removed outlier: 3.576A pdb=" N HIS K 144 " --> pdb=" O TRP K 125 " (cutoff:3.500A) Processing sheet with id= BP, first strand: chain 'K' and resid 269 through 271 Processing sheet with id= BQ, first strand: chain 'K' and resid 335 through 339 removed outlier: 3.738A pdb=" N GLY K 325 " --> pdb=" O ILE K 317 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ASN K 327 " --> pdb=" O ARG K 315 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N ARG K 315 " --> pdb=" O ASN K 327 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N ILE K 329 " --> pdb=" O VAL K 313 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N VAL K 313 " --> pdb=" O ILE K 329 " (cutoff:3.500A) Processing sheet with id= BR, first strand: chain 'K' and resid 564 through 567 removed outlier: 3.701A pdb=" N SER K 564 " --> pdb=" O HIS K 400 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU K 479 " --> pdb=" O THR K 395 " (cutoff:3.500A) Processing sheet with id= BS, first strand: chain 'K' and resid 490 through 493 Processing sheet with id= BT, first strand: chain 'L' and resid 55 through 57 removed outlier: 4.332A pdb=" N LEU L 55 " --> pdb=" O TYR L 337 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N TYR L 328 " --> pdb=" O HIS L 336 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N VAL L 324 " --> pdb=" O VAL L 340 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N ILE L 317 " --> pdb=" O VAL L 324 " (cutoff:3.500A) Processing sheet with id= BU, first strand: chain 'L' and resid 343 through 346 removed outlier: 3.794A pdb=" N ILE L 84 " --> pdb=" O ILE L 59 " (cutoff:3.500A) Processing sheet with id= BV, first strand: chain 'L' and resid 124 through 128 removed outlier: 3.525A pdb=" N HIS L 144 " --> pdb=" O TRP L 125 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ILE L 142 " --> pdb=" O GLY L 127 " (cutoff:3.500A) Processing sheet with id= BW, first strand: chain 'L' and resid 269 through 271 Processing sheet with id= BX, first strand: chain 'L' and resid 391 through 393 removed outlier: 3.650A pdb=" N ALA L 481 " --> pdb=" O PRO L 393 " (cutoff:3.500A) Processing sheet with id= BY, first strand: chain 'L' and resid 476 through 478 Processing sheet with id= BZ, first strand: chain 'L' and resid 491 through 493 removed outlier: 3.637A pdb=" N TYR L 491 " --> pdb=" O PHE L 507 " (cutoff:3.500A) Processing sheet with id= CA, first strand: chain 'M' and resid 651 through 653 removed outlier: 6.059A pdb=" N VAL M 344 " --> pdb=" O ARG M 652 " (cutoff:3.500A) Processing sheet with id= CB, first strand: chain 'M' and resid 124 through 128 removed outlier: 3.576A pdb=" N HIS M 144 " --> pdb=" O TRP M 125 " (cutoff:3.500A) Processing sheet with id= CC, first strand: chain 'M' and resid 269 through 271 Processing sheet with id= CD, first strand: chain 'M' and resid 335 through 339 removed outlier: 3.739A pdb=" N GLY M 325 " --> pdb=" O ILE M 317 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ASN M 327 " --> pdb=" O ARG M 315 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N ARG M 315 " --> pdb=" O ASN M 327 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N ILE M 329 " --> pdb=" O VAL M 313 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N VAL M 313 " --> pdb=" O ILE M 329 " (cutoff:3.500A) Processing sheet with id= CE, first strand: chain 'M' and resid 564 through 567 removed outlier: 3.700A pdb=" N SER M 564 " --> pdb=" O HIS M 400 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU M 479 " --> pdb=" O THR M 395 " (cutoff:3.500A) Processing sheet with id= CF, first strand: chain 'M' and resid 490 through 493 Processing sheet with id= CG, first strand: chain 'N' and resid 55 through 57 removed outlier: 4.332A pdb=" N LEU N 55 " --> pdb=" O TYR N 337 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N TYR N 328 " --> pdb=" O HIS N 336 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N VAL N 324 " --> pdb=" O VAL N 340 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N ILE N 317 " --> pdb=" O VAL N 324 " (cutoff:3.500A) Processing sheet with id= CH, first strand: chain 'N' and resid 343 through 346 removed outlier: 3.793A pdb=" N ILE N 84 " --> pdb=" O ILE N 59 " (cutoff:3.500A) Processing sheet with id= CI, first strand: chain 'N' and resid 124 through 128 removed outlier: 3.525A pdb=" N HIS N 144 " --> pdb=" O TRP N 125 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ILE N 142 " --> pdb=" O GLY N 127 " (cutoff:3.500A) Processing sheet with id= CJ, first strand: chain 'N' and resid 269 through 271 Processing sheet with id= CK, first strand: chain 'N' and resid 391 through 393 removed outlier: 3.650A pdb=" N ALA N 481 " --> pdb=" O PRO N 393 " (cutoff:3.500A) Processing sheet with id= CL, first strand: chain 'N' and resid 476 through 478 Processing sheet with id= CM, first strand: chain 'N' and resid 491 through 493 removed outlier: 3.637A pdb=" N TYR N 491 " --> pdb=" O PHE N 507 " (cutoff:3.500A) Processing sheet with id= CN, first strand: chain 'O' and resid 651 through 653 removed outlier: 6.060A pdb=" N VAL O 344 " --> pdb=" O ARG O 652 " (cutoff:3.500A) Processing sheet with id= CO, first strand: chain 'O' and resid 124 through 128 removed outlier: 3.576A pdb=" N HIS O 144 " --> pdb=" O TRP O 125 " (cutoff:3.500A) Processing sheet with id= CP, first strand: chain 'O' and resid 269 through 271 Processing sheet with id= CQ, first strand: chain 'O' and resid 335 through 339 removed outlier: 3.738A pdb=" N GLY O 325 " --> pdb=" O ILE O 317 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ASN O 327 " --> pdb=" O ARG O 315 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N ARG O 315 " --> pdb=" O ASN O 327 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N ILE O 329 " --> pdb=" O VAL O 313 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N VAL O 313 " --> pdb=" O ILE O 329 " (cutoff:3.500A) Processing sheet with id= CR, first strand: chain 'O' and resid 564 through 567 removed outlier: 3.700A pdb=" N SER O 564 " --> pdb=" O HIS O 400 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU O 479 " --> pdb=" O THR O 395 " (cutoff:3.500A) Processing sheet with id= CS, first strand: chain 'O' and resid 490 through 493 Processing sheet with id= CT, first strand: chain 'P' and resid 55 through 57 removed outlier: 4.332A pdb=" N LEU P 55 " --> pdb=" O TYR P 337 " (cutoff:3.500A) removed outlier: 3.948A pdb=" N TYR P 328 " --> pdb=" O HIS P 336 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N VAL P 324 " --> pdb=" O VAL P 340 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N ILE P 317 " --> pdb=" O VAL P 324 " (cutoff:3.500A) Processing sheet with id= CU, first strand: chain 'P' and resid 343 through 346 removed outlier: 3.794A pdb=" N ILE P 84 " --> pdb=" O ILE P 59 " (cutoff:3.500A) Processing sheet with id= CV, first strand: chain 'P' and resid 124 through 128 removed outlier: 3.526A pdb=" N HIS P 144 " --> pdb=" O TRP P 125 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ILE P 142 " --> pdb=" O GLY P 127 " (cutoff:3.500A) Processing sheet with id= CW, first strand: chain 'P' and resid 269 through 271 Processing sheet with id= CX, first strand: chain 'P' and resid 391 through 393 removed outlier: 3.650A pdb=" N ALA P 481 " --> pdb=" O PRO P 393 " (cutoff:3.500A) Processing sheet with id= CY, first strand: chain 'P' and resid 476 through 478 Processing sheet with id= CZ, first strand: chain 'P' and resid 491 through 493 removed outlier: 3.636A pdb=" N TYR P 491 " --> pdb=" O PHE P 507 " (cutoff:3.500A) Processing sheet with id= DA, first strand: chain 'Q' and resid 651 through 653 removed outlier: 6.059A pdb=" N VAL Q 344 " --> pdb=" O ARG Q 652 " (cutoff:3.500A) Processing sheet with id= DB, first strand: chain 'Q' and resid 124 through 128 removed outlier: 3.576A pdb=" N HIS Q 144 " --> pdb=" O TRP Q 125 " (cutoff:3.500A) Processing sheet with id= DC, first strand: chain 'Q' and resid 269 through 271 Processing sheet with id= DD, first strand: chain 'Q' and resid 335 through 339 removed outlier: 3.738A pdb=" N GLY Q 325 " --> pdb=" O ILE Q 317 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ASN Q 327 " --> pdb=" O ARG Q 315 " (cutoff:3.500A) removed outlier: 4.540A pdb=" N ARG Q 315 " --> pdb=" O ASN Q 327 " (cutoff:3.500A) removed outlier: 7.651A pdb=" N ILE Q 329 " --> pdb=" O VAL Q 313 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N VAL Q 313 " --> pdb=" O ILE Q 329 " (cutoff:3.500A) Processing sheet with id= DE, first strand: chain 'Q' and resid 564 through 567 removed outlier: 3.700A pdb=" N SER Q 564 " --> pdb=" O HIS Q 400 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N LEU Q 479 " --> pdb=" O THR Q 395 " (cutoff:3.500A) Processing sheet with id= DF, first strand: chain 'Q' and resid 490 through 493 Processing sheet with id= DG, first strand: chain 'R' and resid 55 through 57 removed outlier: 4.333A pdb=" N LEU R 55 " --> pdb=" O TYR R 337 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N TYR R 328 " --> pdb=" O HIS R 336 " (cutoff:3.500A) removed outlier: 5.159A pdb=" N VAL R 324 " --> pdb=" O VAL R 340 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N ILE R 317 " --> pdb=" O VAL R 324 " (cutoff:3.500A) Processing sheet with id= DH, first strand: chain 'R' and resid 343 through 346 removed outlier: 3.794A pdb=" N ILE R 84 " --> pdb=" O ILE R 59 " (cutoff:3.500A) Processing sheet with id= DI, first strand: chain 'R' and resid 124 through 128 removed outlier: 3.526A pdb=" N HIS R 144 " --> pdb=" O TRP R 125 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ILE R 142 " --> pdb=" O GLY R 127 " (cutoff:3.500A) Processing sheet with id= DJ, first strand: chain 'R' and resid 269 through 271 Processing sheet with id= DK, first strand: chain 'R' and resid 391 through 393 removed outlier: 3.650A pdb=" N ALA R 481 " --> pdb=" O PRO R 393 " (cutoff:3.500A) Processing sheet with id= DL, first strand: chain 'R' and resid 476 through 478 Processing sheet with id= DM, first strand: chain 'R' and resid 491 through 493 removed outlier: 3.637A pdb=" N TYR R 491 " --> pdb=" O PHE R 507 " (cutoff:3.500A) 2475 hydrogen bonds defined for protein. 7101 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 39.98 Time building geometry restraints manager: 30.99 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 29116 1.34 - 1.46: 14258 1.46 - 1.57: 49446 1.57 - 1.69: 60 1.69 - 1.81: 540 Bond restraints: 93420 Sorted by residual: bond pdb=" O3P FAD G 901 " pdb=" P FAD G 901 " ideal model delta sigma weight residual 1.660 1.582 0.078 2.00e-02 2.50e+03 1.53e+01 bond pdb=" O3P FAD K 901 " pdb=" P FAD K 901 " ideal model delta sigma weight residual 1.660 1.582 0.078 2.00e-02 2.50e+03 1.53e+01 bond pdb=" O3P FAD E 901 " pdb=" P FAD E 901 " ideal model delta sigma weight residual 1.660 1.582 0.078 2.00e-02 2.50e+03 1.53e+01 bond pdb=" O3P FAD C 901 " pdb=" P FAD C 901 " ideal model delta sigma weight residual 1.660 1.582 0.078 2.00e-02 2.50e+03 1.53e+01 bond pdb=" O3P FAD A 901 " pdb=" P FAD A 901 " ideal model delta sigma weight residual 1.660 1.582 0.078 2.00e-02 2.50e+03 1.53e+01 ... (remaining 93415 not shown) Histogram of bond angle deviations from ideal: 97.53 - 104.86: 2233 104.86 - 112.19: 45077 112.19 - 119.52: 31606 119.52 - 126.86: 47298 126.86 - 134.19: 1388 Bond angle restraints: 127602 Sorted by residual: angle pdb=" N LEU B 476 " pdb=" CA LEU B 476 " pdb=" C LEU B 476 " ideal model delta sigma weight residual 109.46 115.92 -6.46 1.66e+00 3.63e-01 1.51e+01 angle pdb=" N LEU L 476 " pdb=" CA LEU L 476 " pdb=" C LEU L 476 " ideal model delta sigma weight residual 109.46 115.92 -6.46 1.66e+00 3.63e-01 1.51e+01 angle pdb=" N LEU P 476 " pdb=" CA LEU P 476 " pdb=" C LEU P 476 " ideal model delta sigma weight residual 109.46 115.92 -6.46 1.66e+00 3.63e-01 1.51e+01 angle pdb=" N LEU F 476 " pdb=" CA LEU F 476 " pdb=" C LEU F 476 " ideal model delta sigma weight residual 109.46 115.91 -6.45 1.66e+00 3.63e-01 1.51e+01 angle pdb=" N LEU N 476 " pdb=" CA LEU N 476 " pdb=" C LEU N 476 " ideal model delta sigma weight residual 109.46 115.91 -6.45 1.66e+00 3.63e-01 1.51e+01 ... (remaining 127597 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 26.29: 52151 26.29 - 52.58: 2871 52.58 - 78.87: 211 78.87 - 105.16: 72 105.16 - 131.45: 9 Dihedral angle restraints: 55314 sinusoidal: 21834 harmonic: 33480 Sorted by residual: dihedral pdb=" O5' FAD J 901 " pdb=" O3P FAD J 901 " pdb=" P FAD J 901 " pdb=" PA FAD J 901 " ideal model delta sinusoidal sigma weight residual 298.23 166.78 131.45 1 3.00e+01 1.11e-03 1.77e+01 dihedral pdb=" O5' FAD B 901 " pdb=" O3P FAD B 901 " pdb=" P FAD B 901 " pdb=" PA FAD B 901 " ideal model delta sinusoidal sigma weight residual 298.23 166.78 131.45 1 3.00e+01 1.11e-03 1.77e+01 dihedral pdb=" O5' FAD L 901 " pdb=" O3P FAD L 901 " pdb=" P FAD L 901 " pdb=" PA FAD L 901 " ideal model delta sinusoidal sigma weight residual 298.23 166.78 131.45 1 3.00e+01 1.11e-03 1.77e+01 ... (remaining 55311 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.045: 10100 0.045 - 0.091: 2866 0.091 - 0.136: 1089 0.136 - 0.181: 75 0.181 - 0.227: 18 Chirality restraints: 14148 Sorted by residual: chirality pdb=" CA ASN H 475 " pdb=" N ASN H 475 " pdb=" C ASN H 475 " pdb=" CB ASN H 475 " both_signs ideal model delta sigma weight residual False 2.51 2.28 0.23 2.00e-01 2.50e+01 1.29e+00 chirality pdb=" CA ASN N 475 " pdb=" N ASN N 475 " pdb=" C ASN N 475 " pdb=" CB ASN N 475 " both_signs ideal model delta sigma weight residual False 2.51 2.28 0.23 2.00e-01 2.50e+01 1.29e+00 chirality pdb=" CA ASN F 475 " pdb=" N ASN F 475 " pdb=" C ASN F 475 " pdb=" CB ASN F 475 " both_signs ideal model delta sigma weight residual False 2.51 2.28 0.23 2.00e-01 2.50e+01 1.28e+00 ... (remaining 14145 not shown) Planarity restraints: 16596 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ASN F 475 " -0.013 2.00e-02 2.50e+03 2.53e-02 6.41e+00 pdb=" C ASN F 475 " 0.044 2.00e-02 2.50e+03 pdb=" O ASN F 475 " -0.016 2.00e-02 2.50e+03 pdb=" N LEU F 476 " -0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASN N 475 " -0.013 2.00e-02 2.50e+03 2.53e-02 6.41e+00 pdb=" C ASN N 475 " 0.044 2.00e-02 2.50e+03 pdb=" O ASN N 475 " -0.016 2.00e-02 2.50e+03 pdb=" N LEU N 476 " -0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASN L 475 " -0.013 2.00e-02 2.50e+03 2.53e-02 6.39e+00 pdb=" C ASN L 475 " 0.044 2.00e-02 2.50e+03 pdb=" O ASN L 475 " -0.016 2.00e-02 2.50e+03 pdb=" N LEU L 476 " -0.015 2.00e-02 2.50e+03 ... (remaining 16593 not shown) Histogram of nonbonded interaction distances: 1.65 - 2.30: 111 2.30 - 2.95: 43106 2.95 - 3.60: 134155 3.60 - 4.25: 211868 4.25 - 4.90: 356817 Nonbonded interactions: 746057 Sorted by model distance: nonbonded pdb=" OD2 ASP K 274 " pdb=" CG PRO N 110 " model vdw 1.650 3.440 nonbonded pdb=" CG PRO D 110 " pdb=" OD2 ASP Q 274 " model vdw 1.651 3.440 nonbonded pdb=" OD2 ASP E 274 " pdb=" CG PRO H 110 " model vdw 1.651 3.440 nonbonded pdb=" ND2 ASN E 112 " pdb=" O ASP H 274 " model vdw 1.657 2.520 nonbonded pdb=" ND2 ASN K 112 " pdb=" O ASP N 274 " model vdw 1.657 2.520 ... (remaining 746052 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' } 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 group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.500 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: 0.090 Extract box with map and model: 16.080 Check model and map are aligned: 1.000 Set scattering table: 0.650 Process input model: 194.060 Find NCS groups from input model: 5.220 Set up NCS constraints: 0.630 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:3.020 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 224.270 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5850 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.078 93420 Z= 0.254 Angle : 0.660 8.893 127602 Z= 0.362 Chirality : 0.047 0.227 14148 Planarity : 0.005 0.049 16596 Dihedral : 15.409 131.447 34074 Min Nonbonded Distance : 1.650 Molprobity Statistics. All-atom Clashscore : 14.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.83 % Favored : 95.17 % Rotamer: Outliers : 0.61 % Allowed : 24.32 % Favored : 75.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.90 (0.08), residues: 11646 helix: 0.38 (0.09), residues: 3627 sheet: -0.14 (0.14), residues: 1611 loop : -1.32 (0.08), residues: 6408 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP R 125 HIS 0.003 0.001 HIS N 390 PHE 0.020 0.001 PHE F 409 TYR 0.020 0.001 TYR F 546 ARG 0.006 0.000 ARG R 637 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2332 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 59 poor density : 2273 time to evaluate : 8.039 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: B 267 MET cc_start: 0.7913 (mtm) cc_final: 0.7709 (mtm) REVERT: C 91 SER cc_start: 0.8769 (m) cc_final: 0.8518 (m) REVERT: C 248 LEU cc_start: 0.4457 (tt) cc_final: 0.4250 (tp) REVERT: C 293 ASP cc_start: 0.7047 (p0) cc_final: 0.6714 (p0) REVERT: C 362 ILE cc_start: 0.7516 (mp) cc_final: 0.7002 (mt) REVERT: C 408 ARG cc_start: 0.6612 (ttt-90) cc_final: 0.6401 (mmt180) REVERT: C 477 PHE cc_start: 0.6541 (p90) cc_final: 0.6294 (p90) REVERT: C 565 LEU cc_start: 0.6707 (mp) cc_final: 0.6437 (mt) REVERT: C 694 ASN cc_start: 0.7262 (p0) cc_final: 0.6845 (p0) REVERT: D 398 ARG cc_start: 0.6598 (ttm-80) cc_final: 0.6346 (ttt180) REVERT: E 94 ASN cc_start: 0.7032 (p0) cc_final: 0.6736 (p0) REVERT: E 180 VAL cc_start: 0.6829 (m) cc_final: 0.6598 (m) REVERT: E 362 ILE cc_start: 0.7530 (mp) cc_final: 0.7304 (mt) REVERT: E 399 VAL cc_start: 0.8433 (p) cc_final: 0.8211 (m) REVERT: E 522 ASP cc_start: 0.8264 (m-30) cc_final: 0.7917 (m-30) REVERT: E 529 GLN cc_start: 0.6492 (tt0) cc_final: 0.6054 (tt0) REVERT: F 78 PHE cc_start: 0.5275 (m-80) cc_final: 0.5032 (m-80) REVERT: F 100 ASP cc_start: 0.8122 (t70) cc_final: 0.7910 (t0) REVERT: F 113 GLU cc_start: 0.6935 (mt-10) cc_final: 0.6545 (mt-10) REVERT: F 276 ASN cc_start: 0.6473 (m110) cc_final: 0.5923 (t0) REVERT: F 413 MET cc_start: 0.7094 (mtp) cc_final: 0.6804 (ttm) REVERT: F 432 ARG cc_start: 0.3624 (ptp90) cc_final: 0.2759 (ptm160) REVERT: F 502 ASP cc_start: 0.8085 (m-30) cc_final: 0.7514 (m-30) REVERT: F 546 TYR cc_start: 0.7662 (t80) cc_final: 0.7263 (t80) REVERT: F 610 ASP cc_start: 0.6699 (t0) cc_final: 0.5315 (t0) REVERT: F 691 LEU cc_start: 0.5362 (tp) cc_final: 0.5103 (tp) REVERT: G 254 GLU cc_start: 0.7110 (tp30) cc_final: 0.6747 (mm-30) REVERT: H 78 PHE cc_start: 0.5037 (m-80) cc_final: 0.4809 (m-10) REVERT: H 100 ASP cc_start: 0.8301 (t70) cc_final: 0.7950 (t0) REVERT: H 167 PHE cc_start: 0.4911 (m-80) cc_final: 0.4672 (m-80) REVERT: H 368 LEU cc_start: 0.7475 (mt) cc_final: 0.7150 (mm) REVERT: H 434 ASP cc_start: 0.6679 (t0) cc_final: 0.6143 (p0) REVERT: H 691 LEU cc_start: 0.5714 (tp) cc_final: 0.5146 (mt) REVERT: I 270 ASN cc_start: 0.7484 (m110) cc_final: 0.7257 (m-40) REVERT: I 294 GLU cc_start: 0.7832 (mp0) cc_final: 0.7445 (mp0) REVERT: I 522 ASP cc_start: 0.7026 (m-30) cc_final: 0.6226 (p0) REVERT: J 78 PHE cc_start: 0.3586 (m-80) cc_final: 0.3286 (m-80) REVERT: J 235 VAL cc_start: 0.7488 (t) cc_final: 0.7240 (t) REVERT: J 352 TYR cc_start: 0.7049 (m-80) cc_final: 0.6165 (m-80) REVERT: J 431 HIS cc_start: 0.5424 (t-90) cc_final: 0.5134 (t70) REVERT: J 434 ASP cc_start: 0.6267 (t0) cc_final: 0.6050 (p0) REVERT: J 617 TYR cc_start: 0.6255 (t80) cc_final: 0.5426 (t80) REVERT: J 639 VAL cc_start: 0.8088 (m) cc_final: 0.7855 (m) REVERT: K 94 ASN cc_start: 0.5823 (p0) cc_final: 0.5581 (p0) REVERT: K 246 VAL cc_start: 0.6918 (t) cc_final: 0.6601 (t) REVERT: K 334 ILE cc_start: 0.5658 (pt) cc_final: 0.5231 (tp) REVERT: L 256 VAL cc_start: 0.5021 (p) cc_final: 0.4563 (t) REVERT: L 385 THR cc_start: 0.7005 (p) cc_final: 0.6799 (t) REVERT: L 420 MET cc_start: 0.5700 (mmt) cc_final: 0.5359 (mmt) REVERT: L 496 THR cc_start: 0.8359 (m) cc_final: 0.7879 (p) REVERT: L 610 ASP cc_start: 0.4500 (t0) cc_final: 0.4265 (t0) REVERT: M 79 SER cc_start: 0.7262 (t) cc_final: 0.6686 (m) REVERT: M 182 ASN cc_start: 0.6293 (m-40) cc_final: 0.6049 (m-40) REVERT: M 230 LYS cc_start: 0.6778 (mmpt) cc_final: 0.6285 (mtmt) REVERT: N 91 SER cc_start: 0.8048 (t) cc_final: 0.7827 (p) REVERT: N 202 ILE cc_start: 0.5429 (OUTLIER) cc_final: 0.5129 (mt) REVERT: N 276 ASN cc_start: 0.5217 (m110) cc_final: 0.4447 (m-40) REVERT: N 353 THR cc_start: 0.7151 (m) cc_final: 0.6947 (m) REVERT: N 389 ASN cc_start: 0.6473 (t0) cc_final: 0.6194 (t0) REVERT: N 396 ILE cc_start: 0.3861 (mt) cc_final: 0.3586 (mt) REVERT: N 565 LEU cc_start: 0.2692 (mp) cc_final: 0.2262 (mp) REVERT: O 189 VAL cc_start: 0.5857 (p) cc_final: 0.5493 (p) REVERT: O 190 ASP cc_start: 0.7044 (t0) cc_final: 0.6621 (m-30) REVERT: O 230 LYS cc_start: 0.6296 (mmpt) cc_final: 0.4951 (mmtm) REVERT: O 254 GLU cc_start: 0.7078 (tp30) cc_final: 0.6628 (tp30) REVERT: O 337 TYR cc_start: 0.3418 (t80) cc_final: 0.2913 (t80) REVERT: O 453 MET cc_start: 0.4588 (mtt) cc_final: 0.4043 (mtt) REVERT: O 500 PRO cc_start: 0.7239 (Cg_exo) cc_final: 0.6877 (Cg_endo) REVERT: P 396 ILE cc_start: 0.4194 (mt) cc_final: 0.3888 (mt) REVERT: P 567 MET cc_start: 0.5142 (tpt) cc_final: 0.4940 (tpt) REVERT: Q 80 ASN cc_start: 0.6798 (p0) cc_final: 0.6533 (p0) REVERT: Q 83 ILE cc_start: 0.4843 (mt) cc_final: 0.4570 (mt) REVERT: Q 91 SER cc_start: 0.7429 (m) cc_final: 0.6901 (p) REVERT: Q 387 LEU cc_start: 0.4398 (pp) cc_final: 0.4048 (pp) REVERT: Q 444 VAL cc_start: 0.6553 (m) cc_final: 0.6201 (p) REVERT: R 91 SER cc_start: 0.7868 (t) cc_final: 0.7471 (p) REVERT: R 202 ILE cc_start: 0.6803 (OUTLIER) cc_final: 0.6266 (mt) REVERT: R 240 LYS cc_start: 0.5267 (mmtm) cc_final: 0.4727 (mmtt) REVERT: R 520 PRO cc_start: 0.6131 (Cg_exo) cc_final: 0.5874 (Cg_endo) outliers start: 59 outliers final: 15 residues processed: 2302 average time/residue: 0.8604 time to fit residues: 3385.3920 Evaluate side-chains 1519 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 1502 time to evaluate : 7.861 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 227 LEU Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 568 VAL Chi-restraints excluded: chain F residue 312 VAL Chi-restraints excluded: chain F residue 568 VAL Chi-restraints excluded: chain G residue 459 ILE Chi-restraints excluded: chain H residue 316 ILE Chi-restraints excluded: chain J residue 312 VAL Chi-restraints excluded: chain J residue 568 VAL Chi-restraints excluded: chain K residue 673 MET Chi-restraints excluded: chain N residue 202 ILE Chi-restraints excluded: chain P residue 312 VAL Chi-restraints excluded: chain Q residue 459 ILE Chi-restraints excluded: chain Q residue 673 MET Chi-restraints excluded: chain R residue 202 ILE Chi-restraints excluded: chain R residue 227 LEU Chi-restraints excluded: chain R residue 312 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1152 random chunks: chunk 972 optimal weight: 5.9990 chunk 873 optimal weight: 6.9990 chunk 484 optimal weight: 10.0000 chunk 298 optimal weight: 1.9990 chunk 588 optimal weight: 0.0270 chunk 466 optimal weight: 2.9990 chunk 902 optimal weight: 3.9990 chunk 349 optimal weight: 0.9980 chunk 549 optimal weight: 10.0000 chunk 672 optimal weight: 9.9990 chunk 1046 optimal weight: 10.0000 overall best weight: 2.0044 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 295 ASN B 431 HIS B 666 ASN C 73 HIS ** C 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 375 ASN C 529 GLN ** D 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 217 GLN D 295 ASN D 440 ASN D 464 GLN D 591 HIS D 666 ASN ** E 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 380 ASN E 588 ASN E 628 HIS E 642 ASN ** F 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 217 GLN F 270 ASN F 295 ASN F 358 GLN F 666 ASN ** G 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 327 ASN G 588 ASN G 628 HIS G 694 ASN ** H 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 112 ASN H 217 GLN H 295 ASN H 464 GLN H 580 ASN H 666 ASN I 144 HIS I 251 ASN I 524 GLN I 628 HIS J 217 GLN J 229 ASN J 295 ASN J 591 HIS K 112 ASN ** K 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 237 ASN K 251 ASN K 375 ASN K 380 ASN K 529 GLN ** K 624 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 628 HIS ** L 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 464 GLN L 591 HIS L 624 HIS L 666 ASN ** M 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 375 ASN M 390 HIS M 524 GLN M 649 GLN M 702 ASN N 169 ASN N 217 GLN N 591 HIS N 649 GLN O 73 HIS O 92 HIS ** O 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 524 GLN ** P 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 217 GLN P 284 ASN ** P 321 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 649 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 666 ASN Q 73 HIS ** Q 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 276 ASN Q 327 ASN Q 375 ASN R 450 GLN R 464 GLN ** R 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 71 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6281 moved from start: 0.2570 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.067 93420 Z= 0.234 Angle : 0.641 12.478 127602 Z= 0.324 Chirality : 0.048 0.326 14148 Planarity : 0.005 0.074 16596 Dihedral : 8.749 119.498 13654 Min Nonbonded Distance : 1.998 Molprobity Statistics. All-atom Clashscore : 12.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.84 % Favored : 94.16 % Rotamer: Outliers : 5.58 % Allowed : 23.16 % Favored : 71.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.98 (0.08), residues: 11646 helix: 0.23 (0.08), residues: 3780 sheet: 0.09 (0.14), residues: 1584 loop : -1.42 (0.08), residues: 6282 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP C 175 HIS 0.011 0.001 HIS O 336 PHE 0.029 0.002 PHE G 486 TYR 0.026 0.002 TYR N 569 ARG 0.023 0.001 ARG F 637 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2130 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 543 poor density : 1587 time to evaluate : 7.590 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: A 267 MET cc_start: 0.6141 (mmp) cc_final: 0.5594 (mmp) REVERT: B 373 VAL cc_start: 0.6786 (t) cc_final: 0.6481 (t) REVERT: C 199 LYS cc_start: 0.5686 (mptt) cc_final: 0.5353 (mmtm) REVERT: C 248 LEU cc_start: 0.4780 (tt) cc_final: 0.4489 (tp) REVERT: C 293 ASP cc_start: 0.7051 (p0) cc_final: 0.6465 (p0) REVERT: C 362 ILE cc_start: 0.7604 (mp) cc_final: 0.7097 (mt) REVERT: C 399 VAL cc_start: 0.7736 (OUTLIER) cc_final: 0.7272 (m) REVERT: C 408 ARG cc_start: 0.6456 (ttt-90) cc_final: 0.6160 (mmt180) REVERT: C 489 GLU cc_start: 0.4487 (OUTLIER) cc_final: 0.4031 (tm-30) REVERT: C 694 ASN cc_start: 0.7115 (p0) cc_final: 0.6847 (p0) REVERT: D 75 LEU cc_start: 0.6918 (OUTLIER) cc_final: 0.6651 (mm) REVERT: D 239 GLU cc_start: 0.5282 (OUTLIER) cc_final: 0.4989 (tm-30) REVERT: D 484 ILE cc_start: 0.5809 (OUTLIER) cc_final: 0.5598 (pt) REVERT: E 362 ILE cc_start: 0.7946 (mp) cc_final: 0.7514 (mt) REVERT: E 489 GLU cc_start: 0.4210 (OUTLIER) cc_final: 0.3826 (tm-30) REVERT: E 502 ASP cc_start: 0.8424 (OUTLIER) cc_final: 0.8212 (m-30) REVERT: E 522 ASP cc_start: 0.8225 (m-30) cc_final: 0.7857 (m-30) REVERT: F 113 GLU cc_start: 0.7345 (mt-10) cc_final: 0.7099 (mt-10) REVERT: F 270 ASN cc_start: 0.7412 (OUTLIER) cc_final: 0.6962 (m110) REVERT: F 368 LEU cc_start: 0.7138 (mt) cc_final: 0.6928 (tp) REVERT: F 399 VAL cc_start: 0.6630 (t) cc_final: 0.6368 (t) REVERT: F 402 GLU cc_start: 0.7200 (mp0) cc_final: 0.6642 (pm20) REVERT: F 413 MET cc_start: 0.7105 (mtp) cc_final: 0.6892 (ttm) REVERT: F 432 ARG cc_start: 0.3878 (ptp90) cc_final: 0.2871 (ptm160) REVERT: F 459 ILE cc_start: 0.4627 (OUTLIER) cc_final: 0.4427 (tt) REVERT: F 502 ASP cc_start: 0.8053 (m-30) cc_final: 0.7756 (m-30) REVERT: F 549 LEU cc_start: 0.7658 (OUTLIER) cc_final: 0.6838 (mm) REVERT: F 578 LEU cc_start: 0.6867 (OUTLIER) cc_final: 0.6636 (tt) REVERT: G 183 TYR cc_start: 0.6854 (m-80) cc_final: 0.6580 (m-10) REVERT: G 324 VAL cc_start: 0.7623 (p) cc_final: 0.7418 (t) REVERT: G 428 LEU cc_start: 0.6089 (mm) cc_final: 0.5876 (mt) REVERT: G 489 GLU cc_start: 0.4634 (OUTLIER) cc_final: 0.3676 (tm-30) REVERT: G 494 ILE cc_start: 0.8152 (pt) cc_final: 0.7897 (tt) REVERT: G 552 MET cc_start: 0.6716 (tpp) cc_final: 0.6189 (tpt) REVERT: G 643 LEU cc_start: 0.7539 (mp) cc_final: 0.7249 (mt) REVERT: H 342 LYS cc_start: 0.7834 (mptp) cc_final: 0.6575 (ttpt) REVERT: H 368 LEU cc_start: 0.7435 (mt) cc_final: 0.7112 (mm) REVERT: H 420 MET cc_start: 0.5261 (mmt) cc_final: 0.5011 (mmt) REVERT: H 432 ARG cc_start: 0.4718 (ptp90) cc_final: 0.3239 (ttp80) REVERT: H 434 ASP cc_start: 0.6747 (t0) cc_final: 0.6124 (p0) REVERT: H 443 THR cc_start: 0.7687 (OUTLIER) cc_final: 0.7333 (m) REVERT: H 552 MET cc_start: 0.6991 (mtm) cc_final: 0.6746 (mtp) REVERT: H 626 ASP cc_start: 0.5877 (OUTLIER) cc_final: 0.5645 (p0) REVERT: H 674 ILE cc_start: 0.7170 (mm) cc_final: 0.6894 (mm) REVERT: H 681 LEU cc_start: 0.5998 (OUTLIER) cc_final: 0.5477 (mp) REVERT: H 685 PHE cc_start: 0.4162 (OUTLIER) cc_final: 0.3434 (p90) REVERT: I 522 ASP cc_start: 0.7232 (m-30) cc_final: 0.6412 (p0) REVERT: I 527 ILE cc_start: 0.8070 (tt) cc_final: 0.7404 (tp) REVERT: I 590 TRP cc_start: 0.6756 (p-90) cc_final: 0.6366 (p-90) REVERT: J 352 TYR cc_start: 0.7112 (m-80) cc_final: 0.6422 (m-80) REVERT: J 434 ASP cc_start: 0.6311 (t0) cc_final: 0.6097 (p0) REVERT: J 454 THR cc_start: 0.5977 (OUTLIER) cc_final: 0.5640 (t) REVERT: K 246 VAL cc_start: 0.7281 (t) cc_final: 0.7063 (t) REVERT: K 434 ASP cc_start: 0.7630 (t0) cc_final: 0.7189 (m-30) REVERT: L 184 PHE cc_start: 0.5385 (OUTLIER) cc_final: 0.4514 (t80) REVERT: L 267 MET cc_start: 0.7374 (mpp) cc_final: 0.7082 (mpp) REVERT: L 385 THR cc_start: 0.7164 (p) cc_final: 0.6947 (t) REVERT: L 420 MET cc_start: 0.6210 (mmt) cc_final: 0.5928 (mmt) REVERT: L 496 THR cc_start: 0.8606 (m) cc_final: 0.8284 (p) REVERT: L 529 GLN cc_start: 0.5104 (tt0) cc_final: 0.4901 (tt0) REVERT: M 102 MET cc_start: 0.6032 (mmm) cc_final: 0.5601 (mmt) REVERT: M 182 ASN cc_start: 0.6807 (m-40) cc_final: 0.6398 (m-40) REVERT: M 230 LYS cc_start: 0.7346 (mmpt) cc_final: 0.7141 (mptt) REVERT: M 297 ARG cc_start: 0.6503 (ttp80) cc_final: 0.5834 (tmm160) REVERT: M 342 LYS cc_start: 0.6752 (ptmm) cc_final: 0.5980 (ptpt) REVERT: M 399 VAL cc_start: 0.6577 (OUTLIER) cc_final: 0.6256 (m) REVERT: M 453 MET cc_start: 0.5008 (ttm) cc_final: 0.4508 (mtt) REVERT: M 600 ASP cc_start: 0.2061 (p0) cc_final: 0.1714 (p0) REVERT: M 694 ASN cc_start: 0.7967 (t0) cc_final: 0.6804 (p0) REVERT: N 91 SER cc_start: 0.8571 (t) cc_final: 0.8343 (p) REVERT: N 227 LEU cc_start: 0.2676 (mt) cc_final: 0.2053 (mt) REVERT: N 230 LYS cc_start: 0.5121 (mptt) cc_final: 0.4467 (mmtm) REVERT: N 389 ASN cc_start: 0.6501 (t0) cc_final: 0.6027 (t0) REVERT: N 396 ILE cc_start: 0.4591 (mt) cc_final: 0.4102 (mt) REVERT: N 486 PHE cc_start: 0.4317 (OUTLIER) cc_final: 0.2585 (t80) REVERT: N 685 PHE cc_start: 0.5018 (OUTLIER) cc_final: 0.4682 (p90) REVERT: O 56 THR cc_start: 0.7153 (p) cc_final: 0.6691 (p) REVERT: O 188 LEU cc_start: 0.5833 (OUTLIER) cc_final: 0.5589 (mt) REVERT: O 190 ASP cc_start: 0.7166 (t0) cc_final: 0.6752 (t0) REVERT: O 230 LYS cc_start: 0.6708 (mmpt) cc_final: 0.5800 (mptt) REVERT: O 254 GLU cc_start: 0.7289 (tp30) cc_final: 0.7027 (tp30) REVERT: O 319 LYS cc_start: 0.7832 (tptp) cc_final: 0.7485 (ttpt) REVERT: O 341 ASN cc_start: 0.6006 (m110) cc_final: 0.5742 (t0) REVERT: O 359 ARG cc_start: 0.6727 (ttm110) cc_final: 0.6307 (ttp-170) REVERT: O 370 SER cc_start: 0.7853 (OUTLIER) cc_final: 0.7411 (t) REVERT: O 453 MET cc_start: 0.5002 (mtt) cc_final: 0.4589 (mtt) REVERT: O 529 GLN cc_start: 0.6719 (tt0) cc_final: 0.6512 (tt0) REVERT: P 396 ILE cc_start: 0.4393 (mt) cc_final: 0.4083 (mt) REVERT: Q 91 SER cc_start: 0.7656 (m) cc_final: 0.7262 (p) REVERT: Q 102 MET cc_start: 0.7154 (mmm) cc_final: 0.6622 (mmp) REVERT: Q 322 ARG cc_start: 0.7648 (ptm160) cc_final: 0.7394 (ptm160) REVERT: Q 413 MET cc_start: 0.6879 (tpp) cc_final: 0.6639 (mmt) REVERT: R 91 SER cc_start: 0.8090 (t) cc_final: 0.7603 (p) REVERT: R 240 LYS cc_start: 0.5560 (mmtm) cc_final: 0.4777 (mmtt) REVERT: R 383 VAL cc_start: 0.6918 (OUTLIER) cc_final: 0.6713 (t) REVERT: R 459 ILE cc_start: 0.5607 (OUTLIER) cc_final: 0.5372 (tt) REVERT: R 549 LEU cc_start: 0.5680 (OUTLIER) cc_final: 0.5400 (pp) REVERT: R 567 MET cc_start: 0.4771 (tpt) cc_final: 0.4570 (tpt) outliers start: 543 outliers final: 283 residues processed: 1991 average time/residue: 0.8571 time to fit residues: 3005.9576 Evaluate side-chains 1696 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 309 poor density : 1387 time to evaluate : 7.628 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 227 LEU Chi-restraints excluded: chain A residue 348 SER Chi-restraints excluded: chain A residue 366 THR Chi-restraints excluded: chain A residue 399 VAL Chi-restraints excluded: chain A residue 452 MET Chi-restraints excluded: chain A residue 457 VAL Chi-restraints excluded: chain A residue 459 ILE Chi-restraints excluded: chain A residue 499 ILE Chi-restraints excluded: chain A residue 598 VAL Chi-restraints excluded: chain A residue 638 THR Chi-restraints excluded: chain B residue 159 LEU Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain B residue 202 ILE Chi-restraints excluded: chain B residue 205 VAL Chi-restraints excluded: chain B residue 239 GLU Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 316 ILE Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain B residue 334 ILE Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 353 THR Chi-restraints excluded: chain B residue 355 THR Chi-restraints excluded: chain B residue 486 PHE Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 578 LEU Chi-restraints excluded: chain B residue 594 VAL Chi-restraints excluded: chain B residue 596 THR Chi-restraints excluded: chain B residue 626 ASP Chi-restraints excluded: chain C residue 70 LEU Chi-restraints excluded: chain C residue 82 LYS Chi-restraints excluded: chain C residue 84 ILE Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 170 ASP Chi-restraints excluded: chain C residue 316 ILE Chi-restraints excluded: chain C residue 346 VAL Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 373 VAL Chi-restraints excluded: chain C residue 399 VAL Chi-restraints excluded: chain C residue 457 VAL Chi-restraints excluded: chain C residue 489 GLU Chi-restraints excluded: chain C residue 512 VAL Chi-restraints excluded: chain C residue 513 THR Chi-restraints excluded: chain C residue 624 HIS Chi-restraints excluded: chain C residue 625 LEU Chi-restraints excluded: chain C residue 645 VAL Chi-restraints excluded: chain C residue 670 THR Chi-restraints excluded: chain D residue 75 LEU Chi-restraints excluded: chain D residue 80 ASN Chi-restraints excluded: chain D residue 239 GLU Chi-restraints excluded: chain D residue 292 VAL Chi-restraints excluded: chain D residue 329 ILE Chi-restraints excluded: chain D residue 330 ASP Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 464 GLN Chi-restraints excluded: chain D residue 484 ILE Chi-restraints excluded: chain D residue 512 VAL Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 594 VAL Chi-restraints excluded: chain D residue 626 ASP Chi-restraints excluded: chain D residue 693 VAL Chi-restraints excluded: chain E residue 83 ILE Chi-restraints excluded: chain E residue 198 THR Chi-restraints excluded: chain E residue 224 VAL Chi-restraints excluded: chain E residue 230 LYS Chi-restraints excluded: chain E residue 366 THR Chi-restraints excluded: chain E residue 399 VAL Chi-restraints excluded: chain E residue 459 ILE Chi-restraints excluded: chain E residue 489 GLU Chi-restraints excluded: chain E residue 502 ASP Chi-restraints excluded: chain E residue 588 ASN Chi-restraints excluded: chain E residue 598 VAL Chi-restraints excluded: chain E residue 602 THR Chi-restraints excluded: chain E residue 638 THR Chi-restraints excluded: chain E residue 667 THR Chi-restraints excluded: chain E residue 683 LEU Chi-restraints excluded: chain F residue 71 LEU Chi-restraints excluded: chain F residue 74 TYR Chi-restraints excluded: chain F residue 133 THR Chi-restraints excluded: chain F residue 178 ASP Chi-restraints excluded: chain F residue 270 ASN Chi-restraints excluded: chain F residue 292 VAL Chi-restraints excluded: chain F residue 316 ILE Chi-restraints excluded: chain F residue 329 ILE Chi-restraints excluded: chain F residue 338 VAL Chi-restraints excluded: chain F residue 346 VAL Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain F residue 459 ILE Chi-restraints excluded: chain F residue 486 PHE Chi-restraints excluded: chain F residue 522 ASP Chi-restraints excluded: chain F residue 549 LEU Chi-restraints excluded: chain F residue 568 VAL Chi-restraints excluded: chain F residue 578 LEU Chi-restraints excluded: chain F residue 596 THR Chi-restraints excluded: chain F residue 653 VAL Chi-restraints excluded: chain F residue 693 VAL Chi-restraints excluded: chain G residue 170 ASP Chi-restraints excluded: chain G residue 188 LEU Chi-restraints excluded: chain G residue 212 ILE Chi-restraints excluded: chain G residue 274 ASP Chi-restraints excluded: chain G residue 299 ILE Chi-restraints excluded: chain G residue 319 LYS Chi-restraints excluded: chain G residue 353 THR Chi-restraints excluded: chain G residue 366 THR Chi-restraints excluded: chain G residue 399 VAL Chi-restraints excluded: chain G residue 457 VAL Chi-restraints excluded: chain G residue 489 GLU Chi-restraints excluded: chain G residue 502 ASP Chi-restraints excluded: chain G residue 598 VAL Chi-restraints excluded: chain G residue 698 ILE Chi-restraints excluded: chain H residue 91 SER Chi-restraints excluded: chain H residue 198 THR Chi-restraints excluded: chain H residue 271 GLN Chi-restraints excluded: chain H residue 292 VAL Chi-restraints excluded: chain H residue 307 VAL Chi-restraints excluded: chain H residue 312 VAL Chi-restraints excluded: chain H residue 316 ILE Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 330 ASP Chi-restraints excluded: chain H residue 442 ASN Chi-restraints excluded: chain H residue 443 THR Chi-restraints excluded: chain H residue 454 THR Chi-restraints excluded: chain H residue 532 LEU Chi-restraints excluded: chain H residue 578 LEU Chi-restraints excluded: chain H residue 594 VAL Chi-restraints excluded: chain H residue 626 ASP Chi-restraints excluded: chain H residue 638 THR Chi-restraints excluded: chain H residue 639 VAL Chi-restraints excluded: chain H residue 680 ASP Chi-restraints excluded: chain H residue 681 LEU Chi-restraints excluded: chain H residue 685 PHE Chi-restraints excluded: chain I residue 170 ASP Chi-restraints excluded: chain I residue 187 VAL Chi-restraints excluded: chain I residue 198 THR Chi-restraints excluded: chain I residue 272 LEU Chi-restraints excluded: chain I residue 299 ILE Chi-restraints excluded: chain I residue 399 VAL Chi-restraints excluded: chain I residue 502 ASP Chi-restraints excluded: chain I residue 571 LEU Chi-restraints excluded: chain I residue 576 TYR Chi-restraints excluded: chain I residue 594 VAL Chi-restraints excluded: chain I residue 596 THR Chi-restraints excluded: chain I residue 598 VAL Chi-restraints excluded: chain I residue 670 THR Chi-restraints excluded: chain I residue 698 ILE Chi-restraints excluded: chain J residue 70 LEU Chi-restraints excluded: chain J residue 80 ASN Chi-restraints excluded: chain J residue 133 THR Chi-restraints excluded: chain J residue 224 VAL Chi-restraints excluded: chain J residue 307 VAL Chi-restraints excluded: chain J residue 312 VAL Chi-restraints excluded: chain J residue 316 ILE Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 355 THR Chi-restraints excluded: chain J residue 360 SER Chi-restraints excluded: chain J residue 411 SER Chi-restraints excluded: chain J residue 425 LEU Chi-restraints excluded: chain J residue 454 THR Chi-restraints excluded: chain J residue 484 ILE Chi-restraints excluded: chain J residue 568 VAL Chi-restraints excluded: chain J residue 578 LEU Chi-restraints excluded: chain J residue 594 VAL Chi-restraints excluded: chain J residue 596 THR Chi-restraints excluded: chain J residue 626 ASP Chi-restraints excluded: chain J residue 632 SER Chi-restraints excluded: chain J residue 638 THR Chi-restraints excluded: chain J residue 639 VAL Chi-restraints excluded: chain J residue 682 ILE Chi-restraints excluded: chain K residue 83 ILE Chi-restraints excluded: chain K residue 91 SER Chi-restraints excluded: chain K residue 170 ASP Chi-restraints excluded: chain K residue 187 VAL Chi-restraints excluded: chain K residue 366 THR Chi-restraints excluded: chain K residue 387 LEU Chi-restraints excluded: chain K residue 399 VAL Chi-restraints excluded: chain K residue 525 TRP Chi-restraints excluded: chain K residue 594 VAL Chi-restraints excluded: chain K residue 598 VAL Chi-restraints excluded: chain K residue 602 THR Chi-restraints excluded: chain K residue 638 THR Chi-restraints excluded: chain K residue 639 VAL Chi-restraints excluded: chain K residue 648 THR Chi-restraints excluded: chain K residue 667 THR Chi-restraints excluded: chain L residue 184 PHE Chi-restraints excluded: chain L residue 227 LEU Chi-restraints excluded: chain L residue 246 VAL Chi-restraints excluded: chain L residue 269 VAL Chi-restraints excluded: chain L residue 316 ILE Chi-restraints excluded: chain L residue 329 ILE Chi-restraints excluded: chain L residue 347 THR Chi-restraints excluded: chain L residue 383 VAL Chi-restraints excluded: chain L residue 484 ILE Chi-restraints excluded: chain L residue 573 ASP Chi-restraints excluded: chain L residue 576 TYR Chi-restraints excluded: chain L residue 578 LEU Chi-restraints excluded: chain L residue 594 VAL Chi-restraints excluded: chain L residue 624 HIS Chi-restraints excluded: chain L residue 626 ASP Chi-restraints excluded: chain L residue 653 VAL Chi-restraints excluded: chain M residue 170 ASP Chi-restraints excluded: chain M residue 188 LEU Chi-restraints excluded: chain M residue 252 ASP Chi-restraints excluded: chain M residue 299 ILE Chi-restraints excluded: chain M residue 329 ILE Chi-restraints excluded: chain M residue 353 THR Chi-restraints excluded: chain M residue 366 THR Chi-restraints excluded: chain M residue 375 ASN Chi-restraints excluded: chain M residue 399 VAL Chi-restraints excluded: chain M residue 459 ILE Chi-restraints excluded: chain M residue 522 ASP Chi-restraints excluded: chain M residue 596 THR Chi-restraints excluded: chain M residue 624 HIS Chi-restraints excluded: chain M residue 639 VAL Chi-restraints excluded: chain M residue 667 THR Chi-restraints excluded: chain M residue 670 THR Chi-restraints excluded: chain N residue 80 ASN Chi-restraints excluded: chain N residue 108 TYR Chi-restraints excluded: chain N residue 133 THR Chi-restraints excluded: chain N residue 184 PHE Chi-restraints excluded: chain N residue 246 VAL Chi-restraints excluded: chain N residue 307 VAL Chi-restraints excluded: chain N residue 329 ILE Chi-restraints excluded: chain N residue 334 ILE Chi-restraints excluded: chain N residue 373 VAL Chi-restraints excluded: chain N residue 385 THR Chi-restraints excluded: chain N residue 418 THR Chi-restraints excluded: chain N residue 445 THR Chi-restraints excluded: chain N residue 486 PHE Chi-restraints excluded: chain N residue 576 TYR Chi-restraints excluded: chain N residue 578 LEU Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain N residue 626 ASP Chi-restraints excluded: chain N residue 639 VAL Chi-restraints excluded: chain N residue 685 PHE Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 188 LEU Chi-restraints excluded: chain O residue 224 VAL Chi-restraints excluded: chain O residue 256 VAL Chi-restraints excluded: chain O residue 259 VAL Chi-restraints excluded: chain O residue 288 ASN Chi-restraints excluded: chain O residue 303 SER Chi-restraints excluded: chain O residue 309 SER Chi-restraints excluded: chain O residue 366 THR Chi-restraints excluded: chain O residue 370 SER Chi-restraints excluded: chain O residue 399 VAL Chi-restraints excluded: chain O residue 422 PHE Chi-restraints excluded: chain O residue 459 ILE Chi-restraints excluded: chain O residue 499 ILE Chi-restraints excluded: chain O residue 596 THR Chi-restraints excluded: chain O residue 615 LEU Chi-restraints excluded: chain O residue 621 VAL Chi-restraints excluded: chain O residue 638 THR Chi-restraints excluded: chain O residue 670 THR Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 115 ILE Chi-restraints excluded: chain P residue 173 VAL Chi-restraints excluded: chain P residue 198 THR Chi-restraints excluded: chain P residue 249 ASN Chi-restraints excluded: chain P residue 307 VAL Chi-restraints excluded: chain P residue 312 VAL Chi-restraints excluded: chain P residue 329 ILE Chi-restraints excluded: chain P residue 330 ASP Chi-restraints excluded: chain P residue 334 ILE Chi-restraints excluded: chain P residue 338 VAL Chi-restraints excluded: chain P residue 366 THR Chi-restraints excluded: chain P residue 373 VAL Chi-restraints excluded: chain P residue 392 SER Chi-restraints excluded: chain P residue 502 ASP Chi-restraints excluded: chain P residue 578 LEU Chi-restraints excluded: chain P residue 594 VAL Chi-restraints excluded: chain P residue 626 ASP Chi-restraints excluded: chain Q residue 94 ASN Chi-restraints excluded: chain Q residue 198 THR Chi-restraints excluded: chain Q residue 227 LEU Chi-restraints excluded: chain Q residue 259 VAL Chi-restraints excluded: chain Q residue 288 ASN Chi-restraints excluded: chain Q residue 346 VAL Chi-restraints excluded: chain Q residue 347 THR Chi-restraints excluded: chain Q residue 366 THR Chi-restraints excluded: chain Q residue 370 SER Chi-restraints excluded: chain Q residue 399 VAL Chi-restraints excluded: chain Q residue 459 ILE Chi-restraints excluded: chain Q residue 537 SER Chi-restraints excluded: chain Q residue 565 LEU Chi-restraints excluded: chain Q residue 598 VAL Chi-restraints excluded: chain Q residue 602 THR Chi-restraints excluded: chain Q residue 638 THR Chi-restraints excluded: chain Q residue 642 ASN Chi-restraints excluded: chain Q residue 670 THR Chi-restraints excluded: chain R residue 198 THR Chi-restraints excluded: chain R residue 246 VAL Chi-restraints excluded: chain R residue 312 VAL Chi-restraints excluded: chain R residue 329 ILE Chi-restraints excluded: chain R residue 338 VAL Chi-restraints excluded: chain R residue 353 THR Chi-restraints excluded: chain R residue 373 VAL Chi-restraints excluded: chain R residue 382 LEU Chi-restraints excluded: chain R residue 383 VAL Chi-restraints excluded: chain R residue 459 ILE Chi-restraints excluded: chain R residue 486 PHE Chi-restraints excluded: chain R residue 494 ILE Chi-restraints excluded: chain R residue 512 VAL Chi-restraints excluded: chain R residue 549 LEU Chi-restraints excluded: chain R residue 576 TYR Chi-restraints excluded: chain R residue 578 LEU Chi-restraints excluded: chain R residue 594 VAL Chi-restraints excluded: chain R residue 626 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1152 random chunks: chunk 581 optimal weight: 6.9990 chunk 324 optimal weight: 8.9990 chunk 870 optimal weight: 4.9990 chunk 712 optimal weight: 0.7980 chunk 288 optimal weight: 6.9990 chunk 1048 optimal weight: 10.0000 chunk 1132 optimal weight: 1.9990 chunk 933 optimal weight: 10.0000 chunk 1039 optimal weight: 5.9990 chunk 357 optimal weight: 8.9990 chunk 840 optimal weight: 3.9990 overall best weight: 3.5588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 295 ASN A 562 GLN ** B 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 464 GLN B 591 HIS B 666 ASN ** D 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 284 ASN D 321 ASN ** D 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 588 ASN E 591 HIS F 129 GLN F 169 ASN F 284 ASN ** F 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 464 GLN F 591 HIS ** G 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 412 ASN G 529 GLN H 270 ASN H 284 ASN H 379 ASN ** H 389 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 464 GLN H 547 GLN H 591 HIS I 129 GLN I 251 ASN ** I 524 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 649 GLN I 702 ASN ** J 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 389 ASN J 464 GLN ** K 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 375 ASN K 524 GLN ** L 109 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 169 ASN L 217 GLN L 229 ASN L 251 ASN L 450 GLN L 554 GLN M 73 HIS M 270 ASN M 327 ASN M 463 GLN M 529 GLN N 169 ASN N 464 GLN O 129 GLN O 144 HIS O 270 ASN ** O 288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 464 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 529 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 73 HIS ** P 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 464 GLN P 591 HIS ** P 628 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 666 ASN ** Q 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 169 ASN ** R 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 276 ASN R 284 ASN R 295 ASN R 400 HIS ** R 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 55 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6661 moved from start: 0.4770 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.138 93420 Z= 0.330 Angle : 0.713 11.820 127602 Z= 0.370 Chirality : 0.051 0.451 14148 Planarity : 0.006 0.082 16596 Dihedral : 8.568 118.995 13636 Min Nonbonded Distance : 1.977 Molprobity Statistics. All-atom Clashscore : 15.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.62 % Favored : 93.38 % Rotamer: Outliers : 7.40 % Allowed : 22.74 % Favored : 69.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.16 (0.08), residues: 11646 helix: 0.23 (0.09), residues: 3546 sheet: -0.34 (0.13), residues: 1620 loop : -1.49 (0.07), residues: 6480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP E 589 HIS 0.074 0.002 HIS L 624 PHE 0.031 0.002 PHE K 511 TYR 0.044 0.002 TYR J 108 ARG 0.029 0.001 ARG L 637 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2178 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 721 poor density : 1457 time to evaluate : 7.668 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 489 GLU cc_start: 0.5479 (OUTLIER) cc_final: 0.5183 (tm-30) REVERT: B 299 ILE cc_start: 0.4706 (OUTLIER) cc_final: 0.4501 (mp) REVERT: B 699 LEU cc_start: 0.5846 (OUTLIER) cc_final: 0.5567 (pt) REVERT: C 199 LYS cc_start: 0.5947 (mptt) cc_final: 0.5506 (mmtm) REVERT: C 267 MET cc_start: 0.6836 (OUTLIER) cc_final: 0.6621 (mmm) REVERT: C 299 ILE cc_start: 0.7743 (OUTLIER) cc_final: 0.7235 (tp) REVERT: C 303 SER cc_start: 0.7862 (p) cc_final: 0.7517 (m) REVERT: C 399 VAL cc_start: 0.7987 (OUTLIER) cc_final: 0.7500 (m) REVERT: C 408 ARG cc_start: 0.6727 (ttt-90) cc_final: 0.6307 (mtt180) REVERT: C 453 MET cc_start: 0.5751 (mtt) cc_final: 0.5346 (mtt) REVERT: D 184 PHE cc_start: 0.6024 (OUTLIER) cc_final: 0.5458 (m-10) REVERT: D 239 GLU cc_start: 0.5423 (OUTLIER) cc_final: 0.4515 (tm-30) REVERT: D 443 THR cc_start: 0.8103 (m) cc_final: 0.7810 (m) REVERT: D 486 PHE cc_start: 0.5867 (OUTLIER) cc_final: 0.5016 (t80) REVERT: D 492 ILE cc_start: 0.8074 (mt) cc_final: 0.7874 (mt) REVERT: E 252 ASP cc_start: 0.6136 (OUTLIER) cc_final: 0.5359 (p0) REVERT: E 288 ASN cc_start: 0.5515 (OUTLIER) cc_final: 0.5254 (m-40) REVERT: E 335 MET cc_start: 0.6254 (mtm) cc_final: 0.6026 (mtm) REVERT: E 362 ILE cc_start: 0.8199 (mp) cc_final: 0.7795 (mt) REVERT: E 422 PHE cc_start: 0.5612 (OUTLIER) cc_final: 0.5202 (m-10) REVERT: E 552 MET cc_start: 0.7235 (tpp) cc_final: 0.6824 (ttm) REVERT: E 673 MET cc_start: 0.5428 (tmm) cc_final: 0.4930 (tmm) REVERT: F 91 SER cc_start: 0.8208 (t) cc_final: 0.7664 (p) REVERT: F 239 GLU cc_start: 0.4530 (OUTLIER) cc_final: 0.2621 (tt0) REVERT: F 342 LYS cc_start: 0.7870 (mptp) cc_final: 0.6922 (ttpt) REVERT: F 413 MET cc_start: 0.7285 (mtp) cc_final: 0.6979 (ttm) REVERT: F 432 ARG cc_start: 0.3686 (ptp90) cc_final: 0.2512 (ptm160) REVERT: F 549 LEU cc_start: 0.7430 (OUTLIER) cc_final: 0.6771 (mt) REVERT: F 626 ASP cc_start: 0.7834 (OUTLIER) cc_final: 0.7466 (p0) REVERT: F 637 ARG cc_start: 0.6922 (mmp80) cc_final: 0.6509 (mmp80) REVERT: F 673 MET cc_start: 0.5805 (tmm) cc_final: 0.5508 (tmm) REVERT: F 688 LEU cc_start: 0.6332 (tt) cc_final: 0.5865 (tp) REVERT: G 117 MET cc_start: 0.7696 (mtm) cc_final: 0.7313 (mtm) REVERT: G 267 MET cc_start: 0.6349 (mmp) cc_final: 0.5961 (mmp) REVERT: G 353 THR cc_start: 0.6610 (OUTLIER) cc_final: 0.6239 (p) REVERT: G 494 ILE cc_start: 0.8732 (OUTLIER) cc_final: 0.8449 (tt) REVERT: G 571 LEU cc_start: 0.5942 (OUTLIER) cc_final: 0.4968 (tt) REVERT: G 643 LEU cc_start: 0.7967 (mp) cc_final: 0.7749 (mt) REVERT: H 342 LYS cc_start: 0.8373 (mptp) cc_final: 0.7176 (tttt) REVERT: H 368 LEU cc_start: 0.7351 (mt) cc_final: 0.7145 (mm) REVERT: H 432 ARG cc_start: 0.4410 (ptp90) cc_final: 0.3275 (ttp80) REVERT: H 475 ASN cc_start: 0.8003 (OUTLIER) cc_final: 0.7413 (p0) REVERT: H 486 PHE cc_start: 0.6433 (OUTLIER) cc_final: 0.5167 (t80) REVERT: H 552 MET cc_start: 0.7342 (mtm) cc_final: 0.7073 (mtp) REVERT: H 574 LEU cc_start: 0.8256 (tp) cc_final: 0.8043 (tp) REVERT: H 681 LEU cc_start: 0.6155 (OUTLIER) cc_final: 0.5631 (mp) REVERT: I 278 ILE cc_start: 0.8776 (mm) cc_final: 0.8266 (tt) REVERT: I 474 ASN cc_start: 0.5861 (OUTLIER) cc_final: 0.5604 (m-40) REVERT: I 522 ASP cc_start: 0.7583 (m-30) cc_final: 0.6777 (p0) REVERT: I 549 LEU cc_start: 0.3528 (OUTLIER) cc_final: 0.3027 (tp) REVERT: I 590 TRP cc_start: 0.7065 (p-90) cc_final: 0.6790 (p-90) REVERT: J 319 LYS cc_start: 0.5339 (mmtt) cc_final: 0.4797 (mmmt) REVERT: J 335 MET cc_start: 0.6029 (tpp) cc_final: 0.5049 (mtp) REVERT: J 413 MET cc_start: 0.7886 (mtp) cc_final: 0.7604 (mtp) REVERT: J 681 LEU cc_start: 0.6050 (OUTLIER) cc_final: 0.5832 (mt) REVERT: K 306 ARG cc_start: 0.7205 (mmm160) cc_final: 0.6505 (tpt-90) REVERT: K 370 SER cc_start: 0.7686 (OUTLIER) cc_final: 0.7319 (t) REVERT: K 422 PHE cc_start: 0.5241 (OUTLIER) cc_final: 0.4905 (m-10) REVERT: K 434 ASP cc_start: 0.7908 (t0) cc_final: 0.7353 (m-30) REVERT: K 453 MET cc_start: 0.5231 (ttm) cc_final: 0.4995 (ttm) REVERT: K 530 LYS cc_start: 0.7084 (mmmt) cc_final: 0.6710 (mmmt) REVERT: K 590 TRP cc_start: 0.6362 (p-90) cc_final: 0.5968 (p-90) REVERT: L 91 SER cc_start: 0.7994 (t) cc_final: 0.7318 (p) REVERT: L 123 TYR cc_start: 0.8145 (m-10) cc_final: 0.7829 (m-10) REVERT: L 240 LYS cc_start: 0.3860 (OUTLIER) cc_final: 0.2809 (mmmt) REVERT: L 242 THR cc_start: 0.5837 (OUTLIER) cc_final: 0.5412 (t) REVERT: L 251 ASN cc_start: 0.6950 (m-40) cc_final: 0.6722 (m-40) REVERT: L 267 MET cc_start: 0.7317 (mpp) cc_final: 0.6909 (mpp) REVERT: L 420 MET cc_start: 0.6161 (mmt) cc_final: 0.5602 (mmt) REVERT: L 443 THR cc_start: 0.6770 (OUTLIER) cc_final: 0.6360 (m) REVERT: L 484 ILE cc_start: 0.6265 (OUTLIER) cc_final: 0.6008 (pt) REVERT: L 624 HIS cc_start: 0.6644 (OUTLIER) cc_final: 0.6421 (p-80) REVERT: M 167 PHE cc_start: 0.7198 (m-80) cc_final: 0.6988 (m-80) REVERT: M 267 MET cc_start: 0.6417 (mmt) cc_final: 0.5753 (mmt) REVERT: M 297 ARG cc_start: 0.6197 (ttp80) cc_final: 0.5681 (ttt-90) REVERT: M 434 ASP cc_start: 0.8149 (t0) cc_final: 0.7828 (m-30) REVERT: M 453 MET cc_start: 0.5707 (ttm) cc_final: 0.5199 (mtt) REVERT: M 580 ASN cc_start: 0.2852 (OUTLIER) cc_final: 0.2342 (t0) REVERT: M 694 ASN cc_start: 0.8213 (t0) cc_final: 0.7995 (t0) REVERT: N 230 LYS cc_start: 0.5648 (mptt) cc_final: 0.4863 (mmtm) REVERT: N 342 LYS cc_start: 0.8087 (mptp) cc_final: 0.7385 (tttt) REVERT: N 443 THR cc_start: 0.7355 (m) cc_final: 0.7130 (m) REVERT: N 486 PHE cc_start: 0.4052 (OUTLIER) cc_final: 0.2406 (t80) REVERT: O 58 ASP cc_start: 0.7875 (m-30) cc_final: 0.7474 (m-30) REVERT: O 453 MET cc_start: 0.5082 (mtt) cc_final: 0.4661 (mtt) REVERT: O 530 LYS cc_start: 0.8441 (mmmt) cc_final: 0.8062 (mmmt) REVERT: P 184 PHE cc_start: 0.4627 (OUTLIER) cc_final: 0.3437 (t80) REVERT: P 299 ILE cc_start: 0.3546 (OUTLIER) cc_final: 0.2600 (tp) REVERT: P 362 ILE cc_start: 0.4839 (OUTLIER) cc_final: 0.4596 (mp) REVERT: Q 94 ASN cc_start: 0.7824 (OUTLIER) cc_final: 0.7346 (p0) REVERT: Q 525 TRP cc_start: 0.5997 (OUTLIER) cc_final: 0.5584 (m100) REVERT: Q 565 LEU cc_start: 0.7680 (OUTLIER) cc_final: 0.7193 (mt) REVERT: R 91 SER cc_start: 0.8229 (t) cc_final: 0.7839 (p) REVERT: R 240 LYS cc_start: 0.5639 (mmtm) cc_final: 0.5173 (mmtt) REVERT: R 280 LYS cc_start: 0.6548 (OUTLIER) cc_final: 0.5964 (ptmt) REVERT: R 342 LYS cc_start: 0.7514 (mptp) cc_final: 0.6676 (tttt) REVERT: R 459 ILE cc_start: 0.5287 (OUTLIER) cc_final: 0.5036 (tt) REVERT: R 486 PHE cc_start: 0.4089 (OUTLIER) cc_final: 0.3389 (t80) REVERT: R 520 PRO cc_start: 0.5949 (Cg_exo) cc_final: 0.5718 (Cg_endo) outliers start: 721 outliers final: 430 residues processed: 2024 average time/residue: 0.7920 time to fit residues: 2801.9170 Evaluate side-chains 1776 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 472 poor density : 1304 time to evaluate : 7.628 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 70 LEU Chi-restraints excluded: chain A residue 112 ASN Chi-restraints excluded: chain A residue 155 ASN Chi-restraints excluded: chain A residue 170 ASP Chi-restraints excluded: chain A residue 202 ILE Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 227 LEU Chi-restraints excluded: chain A residue 238 VAL Chi-restraints excluded: chain A residue 252 ASP Chi-restraints excluded: chain A residue 288 ASN Chi-restraints excluded: chain A residue 292 VAL Chi-restraints excluded: chain A residue 295 ASN Chi-restraints excluded: chain A residue 310 ASP Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 355 THR Chi-restraints excluded: chain A residue 370 SER Chi-restraints excluded: chain A residue 399 VAL Chi-restraints excluded: chain A residue 452 MET Chi-restraints excluded: chain A residue 457 VAL Chi-restraints excluded: chain A residue 459 ILE Chi-restraints excluded: chain A residue 480 ILE Chi-restraints excluded: chain A residue 489 GLU Chi-restraints excluded: chain A residue 499 ILE Chi-restraints excluded: chain A residue 502 ASP Chi-restraints excluded: chain A residue 525 TRP Chi-restraints excluded: chain A residue 598 VAL Chi-restraints excluded: chain A residue 638 THR Chi-restraints excluded: chain A residue 670 THR Chi-restraints excluded: chain A residue 683 LEU Chi-restraints excluded: chain B residue 60 VAL Chi-restraints excluded: chain B residue 75 LEU Chi-restraints excluded: chain B residue 80 ASN Chi-restraints excluded: chain B residue 159 LEU Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain B residue 205 VAL Chi-restraints excluded: chain B residue 249 ASN Chi-restraints excluded: chain B residue 292 VAL Chi-restraints excluded: chain B residue 299 ILE Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 316 ILE Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 353 THR Chi-restraints excluded: chain B residue 355 THR Chi-restraints excluded: chain B residue 418 THR Chi-restraints excluded: chain B residue 459 ILE Chi-restraints excluded: chain B residue 475 ASN Chi-restraints excluded: chain B residue 494 ILE Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 578 LEU Chi-restraints excluded: chain B residue 594 VAL Chi-restraints excluded: chain B residue 596 THR Chi-restraints excluded: chain B residue 626 ASP Chi-restraints excluded: chain B residue 694 ASN Chi-restraints excluded: chain B residue 696 VAL Chi-restraints excluded: chain B residue 699 LEU Chi-restraints excluded: chain C residue 84 ILE Chi-restraints excluded: chain C residue 155 ASN Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 170 ASP Chi-restraints excluded: chain C residue 201 SER Chi-restraints excluded: chain C residue 263 SER Chi-restraints excluded: chain C residue 267 MET Chi-restraints excluded: chain C residue 292 VAL Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 316 ILE Chi-restraints excluded: chain C residue 334 ILE Chi-restraints excluded: chain C residue 346 VAL Chi-restraints excluded: chain C residue 375 ASN Chi-restraints excluded: chain C residue 399 VAL Chi-restraints excluded: chain C residue 420 MET Chi-restraints excluded: chain C residue 422 PHE Chi-restraints excluded: chain C residue 478 THR Chi-restraints excluded: chain C residue 489 GLU Chi-restraints excluded: chain C residue 513 THR Chi-restraints excluded: chain C residue 525 TRP Chi-restraints excluded: chain C residue 543 ASP Chi-restraints excluded: chain C residue 549 LEU Chi-restraints excluded: chain C residue 598 VAL Chi-restraints excluded: chain C residue 624 HIS Chi-restraints excluded: chain C residue 643 LEU Chi-restraints excluded: chain C residue 667 THR Chi-restraints excluded: chain C residue 693 VAL Chi-restraints excluded: chain C residue 701 VAL Chi-restraints excluded: chain D residue 80 ASN Chi-restraints excluded: chain D residue 159 LEU Chi-restraints excluded: chain D residue 184 PHE Chi-restraints excluded: chain D residue 205 VAL Chi-restraints excluded: chain D residue 239 GLU Chi-restraints excluded: chain D residue 242 THR Chi-restraints excluded: chain D residue 287 LEU Chi-restraints excluded: chain D residue 292 VAL Chi-restraints excluded: chain D residue 312 VAL Chi-restraints excluded: chain D residue 329 ILE Chi-restraints excluded: chain D residue 330 ASP Chi-restraints excluded: chain D residue 334 ILE Chi-restraints excluded: chain D residue 338 VAL Chi-restraints excluded: chain D residue 366 THR Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 418 THR Chi-restraints excluded: chain D residue 430 PHE Chi-restraints excluded: chain D residue 459 ILE Chi-restraints excluded: chain D residue 475 ASN Chi-restraints excluded: chain D residue 486 PHE Chi-restraints excluded: chain D residue 512 VAL Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 576 TYR Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 594 VAL Chi-restraints excluded: chain D residue 626 ASP Chi-restraints excluded: chain D residue 694 ASN Chi-restraints excluded: chain D residue 699 LEU Chi-restraints excluded: chain E residue 173 VAL Chi-restraints excluded: chain E residue 198 THR Chi-restraints excluded: chain E residue 224 VAL Chi-restraints excluded: chain E residue 230 LYS Chi-restraints excluded: chain E residue 252 ASP Chi-restraints excluded: chain E residue 288 ASN Chi-restraints excluded: chain E residue 376 LEU Chi-restraints excluded: chain E residue 397 THR Chi-restraints excluded: chain E residue 399 VAL Chi-restraints excluded: chain E residue 422 PHE Chi-restraints excluded: chain E residue 459 ILE Chi-restraints excluded: chain E residue 513 THR Chi-restraints excluded: chain E residue 525 TRP Chi-restraints excluded: chain E residue 594 VAL Chi-restraints excluded: chain E residue 598 VAL Chi-restraints excluded: chain E residue 602 THR Chi-restraints excluded: chain E residue 638 THR Chi-restraints excluded: chain E residue 667 THR Chi-restraints excluded: chain E residue 670 THR Chi-restraints excluded: chain F residue 60 VAL Chi-restraints excluded: chain F residue 71 LEU Chi-restraints excluded: chain F residue 94 ASN Chi-restraints excluded: chain F residue 133 THR Chi-restraints excluded: chain F residue 169 ASN Chi-restraints excluded: chain F residue 178 ASP Chi-restraints excluded: chain F residue 205 VAL Chi-restraints excluded: chain F residue 239 GLU Chi-restraints excluded: chain F residue 249 ASN Chi-restraints excluded: chain F residue 292 VAL Chi-restraints excluded: chain F residue 312 VAL Chi-restraints excluded: chain F residue 316 ILE Chi-restraints excluded: chain F residue 397 THR Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain F residue 459 ILE Chi-restraints excluded: chain F residue 475 ASN Chi-restraints excluded: chain F residue 486 PHE Chi-restraints excluded: chain F residue 494 ILE Chi-restraints excluded: chain F residue 512 VAL Chi-restraints excluded: chain F residue 522 ASP Chi-restraints excluded: chain F residue 549 LEU Chi-restraints excluded: chain F residue 568 VAL Chi-restraints excluded: chain F residue 573 ASP Chi-restraints excluded: chain F residue 596 THR Chi-restraints excluded: chain F residue 626 ASP Chi-restraints excluded: chain F residue 653 VAL Chi-restraints excluded: chain F residue 677 ARG Chi-restraints excluded: chain G residue 70 LEU Chi-restraints excluded: chain G residue 157 LEU Chi-restraints excluded: chain G residue 166 VAL Chi-restraints excluded: chain G residue 170 ASP Chi-restraints excluded: chain G residue 173 VAL Chi-restraints excluded: chain G residue 204 SER Chi-restraints excluded: chain G residue 227 LEU Chi-restraints excluded: chain G residue 274 ASP Chi-restraints excluded: chain G residue 290 ASN Chi-restraints excluded: chain G residue 299 ILE Chi-restraints excluded: chain G residue 353 THR Chi-restraints excluded: chain G residue 376 LEU Chi-restraints excluded: chain G residue 422 PHE Chi-restraints excluded: chain G residue 494 ILE Chi-restraints excluded: chain G residue 502 ASP Chi-restraints excluded: chain G residue 513 THR Chi-restraints excluded: chain G residue 522 ASP Chi-restraints excluded: chain G residue 527 ILE Chi-restraints excluded: chain G residue 571 LEU Chi-restraints excluded: chain G residue 598 VAL Chi-restraints excluded: chain G residue 639 VAL Chi-restraints excluded: chain G residue 693 VAL Chi-restraints excluded: chain G residue 698 ILE Chi-restraints excluded: chain H residue 91 SER Chi-restraints excluded: chain H residue 153 MET Chi-restraints excluded: chain H residue 205 VAL Chi-restraints excluded: chain H residue 287 LEU Chi-restraints excluded: chain H residue 292 VAL Chi-restraints excluded: chain H residue 295 ASN Chi-restraints excluded: chain H residue 316 ILE Chi-restraints excluded: chain H residue 330 ASP Chi-restraints excluded: chain H residue 442 ASN Chi-restraints excluded: chain H residue 454 THR Chi-restraints excluded: chain H residue 475 ASN Chi-restraints excluded: chain H residue 486 PHE Chi-restraints excluded: chain H residue 494 ILE Chi-restraints excluded: chain H residue 578 LEU Chi-restraints excluded: chain H residue 594 VAL Chi-restraints excluded: chain H residue 638 THR Chi-restraints excluded: chain H residue 680 ASP Chi-restraints excluded: chain H residue 681 LEU Chi-restraints excluded: chain I residue 70 LEU Chi-restraints excluded: chain I residue 169 ASN Chi-restraints excluded: chain I residue 170 ASP Chi-restraints excluded: chain I residue 188 LEU Chi-restraints excluded: chain I residue 198 THR Chi-restraints excluded: chain I residue 269 VAL Chi-restraints excluded: chain I residue 299 ILE Chi-restraints excluded: chain I residue 314 ASP Chi-restraints excluded: chain I residue 334 ILE Chi-restraints excluded: chain I residue 375 ASN Chi-restraints excluded: chain I residue 387 LEU Chi-restraints excluded: chain I residue 399 VAL Chi-restraints excluded: chain I residue 422 PHE Chi-restraints excluded: chain I residue 436 ASN Chi-restraints excluded: chain I residue 474 ASN Chi-restraints excluded: chain I residue 502 ASP Chi-restraints excluded: chain I residue 525 TRP Chi-restraints excluded: chain I residue 549 LEU Chi-restraints excluded: chain I residue 576 TYR Chi-restraints excluded: chain I residue 596 THR Chi-restraints excluded: chain I residue 598 VAL Chi-restraints excluded: chain I residue 617 TYR Chi-restraints excluded: chain I residue 638 THR Chi-restraints excluded: chain I residue 639 VAL Chi-restraints excluded: chain I residue 670 THR Chi-restraints excluded: chain J residue 70 LEU Chi-restraints excluded: chain J residue 80 ASN Chi-restraints excluded: chain J residue 159 LEU Chi-restraints excluded: chain J residue 235 VAL Chi-restraints excluded: chain J residue 240 LYS Chi-restraints excluded: chain J residue 246 VAL Chi-restraints excluded: chain J residue 292 VAL Chi-restraints excluded: chain J residue 307 VAL Chi-restraints excluded: chain J residue 312 VAL Chi-restraints excluded: chain J residue 316 ILE Chi-restraints excluded: chain J residue 334 ILE Chi-restraints excluded: chain J residue 338 VAL Chi-restraints excluded: chain J residue 355 THR Chi-restraints excluded: chain J residue 360 SER Chi-restraints excluded: chain J residue 368 LEU Chi-restraints excluded: chain J residue 418 THR Chi-restraints excluded: chain J residue 425 LEU Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 475 ASN Chi-restraints excluded: chain J residue 484 ILE Chi-restraints excluded: chain J residue 512 VAL Chi-restraints excluded: chain J residue 568 VAL Chi-restraints excluded: chain J residue 578 LEU Chi-restraints excluded: chain J residue 598 VAL Chi-restraints excluded: chain J residue 638 THR Chi-restraints excluded: chain J residue 653 VAL Chi-restraints excluded: chain J residue 655 ASP Chi-restraints excluded: chain J residue 681 LEU Chi-restraints excluded: chain J residue 690 ASP Chi-restraints excluded: chain K residue 165 THR Chi-restraints excluded: chain K residue 170 ASP Chi-restraints excluded: chain K residue 173 VAL Chi-restraints excluded: chain K residue 198 THR Chi-restraints excluded: chain K residue 202 ILE Chi-restraints excluded: chain K residue 256 VAL Chi-restraints excluded: chain K residue 313 VAL Chi-restraints excluded: chain K residue 341 ASN Chi-restraints excluded: chain K residue 370 SER Chi-restraints excluded: chain K residue 375 ASN Chi-restraints excluded: chain K residue 399 VAL Chi-restraints excluded: chain K residue 422 PHE Chi-restraints excluded: chain K residue 459 ILE Chi-restraints excluded: chain K residue 478 THR Chi-restraints excluded: chain K residue 522 ASP Chi-restraints excluded: chain K residue 525 TRP Chi-restraints excluded: chain K residue 594 VAL Chi-restraints excluded: chain K residue 596 THR Chi-restraints excluded: chain K residue 598 VAL Chi-restraints excluded: chain K residue 602 THR Chi-restraints excluded: chain K residue 617 TYR Chi-restraints excluded: chain K residue 648 THR Chi-restraints excluded: chain K residue 667 THR Chi-restraints excluded: chain K residue 670 THR Chi-restraints excluded: chain K residue 695 ASP Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 133 THR Chi-restraints excluded: chain L residue 154 ILE Chi-restraints excluded: chain L residue 168 ASP Chi-restraints excluded: chain L residue 169 ASN Chi-restraints excluded: chain L residue 198 THR Chi-restraints excluded: chain L residue 240 LYS Chi-restraints excluded: chain L residue 242 THR Chi-restraints excluded: chain L residue 246 VAL Chi-restraints excluded: chain L residue 256 VAL Chi-restraints excluded: chain L residue 269 VAL Chi-restraints excluded: chain L residue 316 ILE Chi-restraints excluded: chain L residue 329 ILE Chi-restraints excluded: chain L residue 338 VAL Chi-restraints excluded: chain L residue 344 VAL Chi-restraints excluded: chain L residue 353 THR Chi-restraints excluded: chain L residue 411 SER Chi-restraints excluded: chain L residue 443 THR Chi-restraints excluded: chain L residue 475 ASN Chi-restraints excluded: chain L residue 484 ILE Chi-restraints excluded: chain L residue 486 PHE Chi-restraints excluded: chain L residue 494 ILE Chi-restraints excluded: chain L residue 512 VAL Chi-restraints excluded: chain L residue 517 THR Chi-restraints excluded: chain L residue 573 ASP Chi-restraints excluded: chain L residue 576 TYR Chi-restraints excluded: chain L residue 578 LEU Chi-restraints excluded: chain L residue 596 THR Chi-restraints excluded: chain L residue 624 HIS Chi-restraints excluded: chain L residue 626 ASP Chi-restraints excluded: chain L residue 653 VAL Chi-restraints excluded: chain L residue 696 VAL Chi-restraints excluded: chain M residue 84 ILE Chi-restraints excluded: chain M residue 169 ASN Chi-restraints excluded: chain M residue 170 ASP Chi-restraints excluded: chain M residue 188 LEU Chi-restraints excluded: chain M residue 201 SER Chi-restraints excluded: chain M residue 202 ILE Chi-restraints excluded: chain M residue 227 LEU Chi-restraints excluded: chain M residue 274 ASP Chi-restraints excluded: chain M residue 288 ASN Chi-restraints excluded: chain M residue 290 ASN Chi-restraints excluded: chain M residue 299 ILE Chi-restraints excluded: chain M residue 309 SER Chi-restraints excluded: chain M residue 353 THR Chi-restraints excluded: chain M residue 375 ASN Chi-restraints excluded: chain M residue 380 ASN Chi-restraints excluded: chain M residue 396 ILE Chi-restraints excluded: chain M residue 422 PHE Chi-restraints excluded: chain M residue 445 THR Chi-restraints excluded: chain M residue 457 VAL Chi-restraints excluded: chain M residue 459 ILE Chi-restraints excluded: chain M residue 502 ASP Chi-restraints excluded: chain M residue 522 ASP Chi-restraints excluded: chain M residue 525 TRP Chi-restraints excluded: chain M residue 549 LEU Chi-restraints excluded: chain M residue 576 TYR Chi-restraints excluded: chain M residue 580 ASN Chi-restraints excluded: chain M residue 594 VAL Chi-restraints excluded: chain M residue 596 THR Chi-restraints excluded: chain M residue 598 VAL Chi-restraints excluded: chain M residue 617 TYR Chi-restraints excluded: chain M residue 624 HIS Chi-restraints excluded: chain M residue 638 THR Chi-restraints excluded: chain M residue 639 VAL Chi-restraints excluded: chain M residue 670 THR Chi-restraints excluded: chain N residue 80 ASN Chi-restraints excluded: chain N residue 115 ILE Chi-restraints excluded: chain N residue 133 THR Chi-restraints excluded: chain N residue 169 ASN Chi-restraints excluded: chain N residue 267 MET Chi-restraints excluded: chain N residue 292 VAL Chi-restraints excluded: chain N residue 329 ILE Chi-restraints excluded: chain N residue 334 ILE Chi-restraints excluded: chain N residue 373 VAL Chi-restraints excluded: chain N residue 418 THR Chi-restraints excluded: chain N residue 486 PHE Chi-restraints excluded: chain N residue 510 THR Chi-restraints excluded: chain N residue 576 TYR Chi-restraints excluded: chain N residue 578 LEU Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain N residue 626 ASP Chi-restraints excluded: chain N residue 627 SER Chi-restraints excluded: chain N residue 638 THR Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 70 LEU Chi-restraints excluded: chain O residue 91 SER Chi-restraints excluded: chain O residue 170 ASP Chi-restraints excluded: chain O residue 191 ILE Chi-restraints excluded: chain O residue 198 THR Chi-restraints excluded: chain O residue 224 VAL Chi-restraints excluded: chain O residue 256 VAL Chi-restraints excluded: chain O residue 259 VAL Chi-restraints excluded: chain O residue 288 ASN Chi-restraints excluded: chain O residue 303 SER Chi-restraints excluded: chain O residue 309 SER Chi-restraints excluded: chain O residue 316 ILE Chi-restraints excluded: chain O residue 396 ILE Chi-restraints excluded: chain O residue 399 VAL Chi-restraints excluded: chain O residue 422 PHE Chi-restraints excluded: chain O residue 459 ILE Chi-restraints excluded: chain O residue 484 ILE Chi-restraints excluded: chain O residue 512 VAL Chi-restraints excluded: chain O residue 513 THR Chi-restraints excluded: chain O residue 525 TRP Chi-restraints excluded: chain O residue 588 ASN Chi-restraints excluded: chain O residue 594 VAL Chi-restraints excluded: chain O residue 596 THR Chi-restraints excluded: chain O residue 602 THR Chi-restraints excluded: chain O residue 615 LEU Chi-restraints excluded: chain O residue 639 VAL Chi-restraints excluded: chain O residue 667 THR Chi-restraints excluded: chain O residue 670 THR Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 173 VAL Chi-restraints excluded: chain P residue 184 PHE Chi-restraints excluded: chain P residue 198 THR Chi-restraints excluded: chain P residue 249 ASN Chi-restraints excluded: chain P residue 250 LEU Chi-restraints excluded: chain P residue 299 ILE Chi-restraints excluded: chain P residue 307 VAL Chi-restraints excluded: chain P residue 329 ILE Chi-restraints excluded: chain P residue 355 THR Chi-restraints excluded: chain P residue 362 ILE Chi-restraints excluded: chain P residue 366 THR Chi-restraints excluded: chain P residue 373 VAL Chi-restraints excluded: chain P residue 418 THR Chi-restraints excluded: chain P residue 430 PHE Chi-restraints excluded: chain P residue 475 ASN Chi-restraints excluded: chain P residue 502 ASP Chi-restraints excluded: chain P residue 576 TYR Chi-restraints excluded: chain P residue 578 LEU Chi-restraints excluded: chain P residue 594 VAL Chi-restraints excluded: chain P residue 607 GLU Chi-restraints excluded: chain P residue 626 ASP Chi-restraints excluded: chain P residue 639 VAL Chi-restraints excluded: chain Q residue 84 ILE Chi-restraints excluded: chain Q residue 94 ASN Chi-restraints excluded: chain Q residue 173 VAL Chi-restraints excluded: chain Q residue 198 THR Chi-restraints excluded: chain Q residue 201 SER Chi-restraints excluded: chain Q residue 204 SER Chi-restraints excluded: chain Q residue 227 LEU Chi-restraints excluded: chain Q residue 288 ASN Chi-restraints excluded: chain Q residue 314 ASP Chi-restraints excluded: chain Q residue 324 VAL Chi-restraints excluded: chain Q residue 346 VAL Chi-restraints excluded: chain Q residue 347 THR Chi-restraints excluded: chain Q residue 370 SER Chi-restraints excluded: chain Q residue 373 VAL Chi-restraints excluded: chain Q residue 459 ILE Chi-restraints excluded: chain Q residue 496 THR Chi-restraints excluded: chain Q residue 522 ASP Chi-restraints excluded: chain Q residue 525 TRP Chi-restraints excluded: chain Q residue 565 LEU Chi-restraints excluded: chain Q residue 598 VAL Chi-restraints excluded: chain Q residue 602 THR Chi-restraints excluded: chain Q residue 667 THR Chi-restraints excluded: chain Q residue 683 LEU Chi-restraints excluded: chain Q residue 698 ILE Chi-restraints excluded: chain Q residue 701 VAL Chi-restraints excluded: chain R residue 60 VAL Chi-restraints excluded: chain R residue 169 ASN Chi-restraints excluded: chain R residue 173 VAL Chi-restraints excluded: chain R residue 184 PHE Chi-restraints excluded: chain R residue 198 THR Chi-restraints excluded: chain R residue 227 LEU Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain R residue 242 THR Chi-restraints excluded: chain R residue 246 VAL Chi-restraints excluded: chain R residue 249 ASN Chi-restraints excluded: chain R residue 280 LYS Chi-restraints excluded: chain R residue 292 VAL Chi-restraints excluded: chain R residue 312 VAL Chi-restraints excluded: chain R residue 316 ILE Chi-restraints excluded: chain R residue 317 ILE Chi-restraints excluded: chain R residue 330 ASP Chi-restraints excluded: chain R residue 338 VAL Chi-restraints excluded: chain R residue 346 VAL Chi-restraints excluded: chain R residue 353 THR Chi-restraints excluded: chain R residue 366 THR Chi-restraints excluded: chain R residue 373 VAL Chi-restraints excluded: chain R residue 459 ILE Chi-restraints excluded: chain R residue 475 ASN Chi-restraints excluded: chain R residue 486 PHE Chi-restraints excluded: chain R residue 494 ILE Chi-restraints excluded: chain R residue 512 VAL Chi-restraints excluded: chain R residue 576 TYR Chi-restraints excluded: chain R residue 578 LEU Chi-restraints excluded: chain R residue 594 VAL Chi-restraints excluded: chain R residue 626 ASP Chi-restraints excluded: chain R residue 699 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1152 random chunks: chunk 1035 optimal weight: 8.9990 chunk 787 optimal weight: 0.5980 chunk 543 optimal weight: 3.9990 chunk 116 optimal weight: 2.9990 chunk 500 optimal weight: 0.8980 chunk 703 optimal weight: 0.9990 chunk 1051 optimal weight: 5.9990 chunk 1113 optimal weight: 5.9990 chunk 549 optimal weight: 10.0000 chunk 996 optimal weight: 4.9990 chunk 300 optimal weight: 0.2980 overall best weight: 1.1584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 666 ASN C 341 ASN C 450 GLN ** D 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 464 GLN ** D 547 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 642 ASN ** F 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 270 ASN ** F 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 642 ASN H 94 ASN H 389 ASN ** H 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 251 ASN ** I 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 524 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 144 HIS ** K 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 624 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 271 GLN ** L 440 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 624 HIS ** M 90 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 529 GLN N 169 ASN N 284 ASN ** O 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 529 GLN ** P 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 290 ASN P 321 ASN P 649 GLN P 694 ASN ** Q 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 290 ASN ** R 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6609 moved from start: 0.4984 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 93420 Z= 0.169 Angle : 0.569 10.372 127602 Z= 0.287 Chirality : 0.046 0.177 14148 Planarity : 0.005 0.062 16596 Dihedral : 8.158 120.851 13635 Min Nonbonded Distance : 2.041 Molprobity Statistics. All-atom Clashscore : 12.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.09 % Favored : 94.91 % Rotamer: Outliers : 5.12 % Allowed : 25.25 % Favored : 69.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.88 (0.08), residues: 11646 helix: 0.51 (0.09), residues: 3600 sheet: -0.10 (0.13), residues: 1575 loop : -1.37 (0.08), residues: 6471 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.001 TRP E 590 HIS 0.013 0.001 HIS L 624 PHE 0.021 0.001 PHE E 184 TYR 0.022 0.001 TYR F 617 ARG 0.016 0.000 ARG L 637 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1873 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 499 poor density : 1374 time to evaluate : 7.752 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: A 489 GLU cc_start: 0.5225 (OUTLIER) cc_final: 0.4992 (tm-30) REVERT: B 157 LEU cc_start: 0.7257 (OUTLIER) cc_final: 0.6759 (mt) REVERT: B 373 VAL cc_start: 0.6805 (t) cc_final: 0.6539 (t) REVERT: C 199 LYS cc_start: 0.5876 (mptt) cc_final: 0.5473 (mmtm) REVERT: C 299 ILE cc_start: 0.7666 (OUTLIER) cc_final: 0.7232 (tp) REVERT: C 303 SER cc_start: 0.7872 (p) cc_final: 0.7512 (m) REVERT: C 319 LYS cc_start: 0.6664 (mmtt) cc_final: 0.6412 (mmtp) REVERT: C 362 ILE cc_start: 0.7657 (mp) cc_final: 0.7100 (mt) REVERT: C 399 VAL cc_start: 0.7897 (OUTLIER) cc_final: 0.7424 (m) REVERT: C 408 ARG cc_start: 0.6623 (ttt-90) cc_final: 0.6256 (mmt180) REVERT: C 453 MET cc_start: 0.5645 (mtt) cc_final: 0.5270 (mtt) REVERT: C 552 MET cc_start: 0.6880 (tpp) cc_final: 0.6248 (tmm) REVERT: D 153 MET cc_start: 0.8104 (ttp) cc_final: 0.7828 (ttm) REVERT: D 443 THR cc_start: 0.8057 (OUTLIER) cc_final: 0.7778 (m) REVERT: D 486 PHE cc_start: 0.5924 (OUTLIER) cc_final: 0.5118 (t80) REVERT: D 492 ILE cc_start: 0.7974 (mt) cc_final: 0.7680 (mt) REVERT: D 554 GLN cc_start: 0.6991 (tm-30) cc_final: 0.6779 (tp40) REVERT: D 567 MET cc_start: 0.5193 (tpt) cc_final: 0.4664 (tpt) REVERT: E 288 ASN cc_start: 0.5523 (OUTLIER) cc_final: 0.5303 (m-40) REVERT: E 362 ILE cc_start: 0.8267 (mp) cc_final: 0.7879 (mt) REVERT: E 530 LYS cc_start: 0.7571 (mmmt) cc_final: 0.7364 (mmmt) REVERT: E 552 MET cc_start: 0.7440 (tpp) cc_final: 0.7104 (ttm) REVERT: F 91 SER cc_start: 0.8213 (t) cc_final: 0.7654 (p) REVERT: F 153 MET cc_start: 0.7976 (ptm) cc_final: 0.7772 (ptp) REVERT: F 267 MET cc_start: 0.8037 (mtm) cc_final: 0.7262 (mpp) REVERT: F 342 LYS cc_start: 0.7891 (mptp) cc_final: 0.6915 (ttpt) REVERT: F 413 MET cc_start: 0.7060 (mtp) cc_final: 0.6770 (ttm) REVERT: F 432 ARG cc_start: 0.3548 (ptp90) cc_final: 0.2457 (ptm160) REVERT: F 549 LEU cc_start: 0.7428 (OUTLIER) cc_final: 0.6850 (mt) REVERT: F 637 ARG cc_start: 0.6870 (mmp80) cc_final: 0.6484 (mmp80) REVERT: F 677 ARG cc_start: 0.6559 (tpt170) cc_final: 0.5722 (mmm-85) REVERT: F 688 LEU cc_start: 0.6587 (tt) cc_final: 0.6234 (tp) REVERT: G 267 MET cc_start: 0.6303 (mmp) cc_final: 0.5985 (mmp) REVERT: G 353 THR cc_start: 0.6561 (OUTLIER) cc_final: 0.6351 (p) REVERT: G 431 HIS cc_start: 0.6454 (OUTLIER) cc_final: 0.5031 (m-70) REVERT: G 489 GLU cc_start: 0.4901 (OUTLIER) cc_final: 0.3541 (tm-30) REVERT: G 552 MET cc_start: 0.6905 (tpp) cc_final: 0.6407 (tpt) REVERT: G 571 LEU cc_start: 0.5956 (OUTLIER) cc_final: 0.4997 (tt) REVERT: G 625 LEU cc_start: 0.6925 (tp) cc_final: 0.6651 (mt) REVERT: H 230 LYS cc_start: 0.5203 (mptt) cc_final: 0.4985 (mppt) REVERT: H 342 LYS cc_start: 0.8461 (mptp) cc_final: 0.7260 (tttt) REVERT: H 432 ARG cc_start: 0.4281 (ptp90) cc_final: 0.3192 (ttp80) REVERT: H 475 ASN cc_start: 0.8024 (OUTLIER) cc_final: 0.7484 (p0) REVERT: H 486 PHE cc_start: 0.6244 (OUTLIER) cc_final: 0.5242 (t80) REVERT: H 522 ASP cc_start: 0.6981 (OUTLIER) cc_final: 0.5906 (t70) REVERT: H 574 LEU cc_start: 0.8251 (tp) cc_final: 0.7958 (tp) REVERT: H 674 ILE cc_start: 0.7418 (mm) cc_final: 0.7040 (mm) REVERT: I 278 ILE cc_start: 0.8694 (mm) cc_final: 0.8290 (tt) REVERT: I 474 ASN cc_start: 0.5921 (OUTLIER) cc_final: 0.5674 (m-40) REVERT: I 522 ASP cc_start: 0.7666 (m-30) cc_final: 0.6886 (p0) REVERT: I 527 ILE cc_start: 0.7721 (tt) cc_final: 0.7192 (tp) REVERT: I 590 TRP cc_start: 0.7137 (p-90) cc_final: 0.6817 (p-90) REVERT: J 413 MET cc_start: 0.7996 (mtp) cc_final: 0.7707 (mtp) REVERT: J 696 VAL cc_start: 0.5547 (t) cc_final: 0.5194 (m) REVERT: K 306 ARG cc_start: 0.7311 (mmm160) cc_final: 0.6538 (tpt-90) REVERT: K 434 ASP cc_start: 0.7918 (t0) cc_final: 0.7331 (m-30) REVERT: K 590 TRP cc_start: 0.6328 (p-90) cc_final: 0.5993 (p-90) REVERT: L 75 LEU cc_start: 0.6219 (OUTLIER) cc_final: 0.5943 (mt) REVERT: L 91 SER cc_start: 0.7979 (t) cc_final: 0.7221 (p) REVERT: L 191 ILE cc_start: 0.7543 (mt) cc_final: 0.7107 (tp) REVERT: L 251 ASN cc_start: 0.7052 (m-40) cc_final: 0.6809 (m-40) REVERT: L 331 ARG cc_start: 0.7421 (mmm160) cc_final: 0.7205 (mmm-85) REVERT: L 342 LYS cc_start: 0.7895 (mptp) cc_final: 0.7616 (ttpt) REVERT: L 396 ILE cc_start: 0.4852 (mt) cc_final: 0.4597 (mt) REVERT: L 420 MET cc_start: 0.6134 (mmt) cc_final: 0.5763 (mmt) REVERT: L 443 THR cc_start: 0.6821 (OUTLIER) cc_final: 0.6597 (m) REVERT: L 637 ARG cc_start: 0.7002 (mmp80) cc_final: 0.6777 (mmp80) REVERT: M 267 MET cc_start: 0.6415 (mmt) cc_final: 0.5728 (mmt) REVERT: M 297 ARG cc_start: 0.5899 (ttp80) cc_final: 0.5599 (ttt-90) REVERT: M 334 ILE cc_start: 0.5488 (OUTLIER) cc_final: 0.5091 (tp) REVERT: M 434 ASP cc_start: 0.8114 (t0) cc_final: 0.7715 (m-30) REVERT: M 453 MET cc_start: 0.5718 (ttm) cc_final: 0.5204 (mtt) REVERT: M 527 ILE cc_start: 0.7230 (OUTLIER) cc_final: 0.7021 (tp) REVERT: N 112 ASN cc_start: 0.7200 (t0) cc_final: 0.6901 (t0) REVERT: N 230 LYS cc_start: 0.5432 (mptt) cc_final: 0.4819 (mmtm) REVERT: N 342 LYS cc_start: 0.8140 (mptp) cc_final: 0.7349 (tttt) REVERT: N 443 THR cc_start: 0.7583 (m) cc_final: 0.7337 (m) REVERT: N 475 ASN cc_start: 0.7069 (OUTLIER) cc_final: 0.6491 (p0) REVERT: N 486 PHE cc_start: 0.4200 (OUTLIER) cc_final: 0.2492 (t80) REVERT: N 685 PHE cc_start: 0.4863 (OUTLIER) cc_final: 0.4369 (p90) REVERT: O 58 ASP cc_start: 0.7687 (m-30) cc_final: 0.7321 (m-30) REVERT: O 211 ARG cc_start: 0.6583 (OUTLIER) cc_final: 0.6381 (ptp-110) REVERT: O 230 LYS cc_start: 0.7595 (mmpt) cc_final: 0.6201 (mttm) REVERT: O 453 MET cc_start: 0.5196 (mtt) cc_final: 0.4876 (mtt) REVERT: O 524 GLN cc_start: 0.5449 (pm20) cc_final: 0.5239 (pm20) REVERT: O 530 LYS cc_start: 0.8414 (mmmt) cc_final: 0.7995 (mmmt) REVERT: P 153 MET cc_start: 0.8598 (ttp) cc_final: 0.8261 (ttm) REVERT: P 184 PHE cc_start: 0.4752 (OUTLIER) cc_final: 0.4035 (t80) REVERT: P 362 ILE cc_start: 0.4702 (OUTLIER) cc_final: 0.4459 (mp) REVERT: P 486 PHE cc_start: 0.3846 (OUTLIER) cc_final: 0.3158 (t80) REVERT: Q 94 ASN cc_start: 0.7725 (OUTLIER) cc_final: 0.7510 (p0) REVERT: Q 453 MET cc_start: 0.5655 (mtt) cc_final: 0.5399 (mtt) REVERT: Q 525 TRP cc_start: 0.5926 (OUTLIER) cc_final: 0.5724 (m100) REVERT: Q 549 LEU cc_start: 0.2430 (OUTLIER) cc_final: 0.1841 (tt) REVERT: Q 565 LEU cc_start: 0.7668 (OUTLIER) cc_final: 0.7297 (mt) REVERT: R 91 SER cc_start: 0.8331 (t) cc_final: 0.7916 (p) REVERT: R 240 LYS cc_start: 0.5506 (mmtm) cc_final: 0.5041 (mmtt) REVERT: R 459 ILE cc_start: 0.5273 (OUTLIER) cc_final: 0.5043 (tt) REVERT: R 520 PRO cc_start: 0.5834 (Cg_exo) cc_final: 0.5597 (Cg_endo) REVERT: R 549 LEU cc_start: 0.6234 (OUTLIER) cc_final: 0.5855 (pp) outliers start: 499 outliers final: 330 residues processed: 1745 average time/residue: 0.7959 time to fit residues: 2428.4484 Evaluate side-chains 1627 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 363 poor density : 1264 time to evaluate : 7.905 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 70 LEU Chi-restraints excluded: chain A residue 112 ASN Chi-restraints excluded: chain A residue 170 ASP Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 288 ASN Chi-restraints excluded: chain A residue 366 THR Chi-restraints excluded: chain A residue 399 VAL Chi-restraints excluded: chain A residue 452 MET Chi-restraints excluded: chain A residue 457 VAL Chi-restraints excluded: chain A residue 459 ILE Chi-restraints excluded: chain A residue 489 GLU Chi-restraints excluded: chain A residue 499 ILE Chi-restraints excluded: chain A residue 502 ASP Chi-restraints excluded: chain A residue 638 THR Chi-restraints excluded: chain A residue 683 LEU Chi-restraints excluded: chain A residue 693 VAL Chi-restraints excluded: chain B residue 80 ASN Chi-restraints excluded: chain B residue 157 LEU Chi-restraints excluded: chain B residue 159 LEU Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain B residue 249 ASN Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 316 ILE Chi-restraints excluded: chain B residue 330 ASP Chi-restraints excluded: chain B residue 353 THR Chi-restraints excluded: chain B residue 430 PHE Chi-restraints excluded: chain B residue 486 PHE Chi-restraints excluded: chain B residue 494 ILE Chi-restraints excluded: chain B residue 568 VAL Chi-restraints excluded: chain B residue 578 LEU Chi-restraints excluded: chain B residue 594 VAL Chi-restraints excluded: chain B residue 626 ASP Chi-restraints excluded: chain B residue 694 ASN Chi-restraints excluded: chain C residue 70 LEU Chi-restraints excluded: chain C residue 84 ILE Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 346 VAL Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 399 VAL Chi-restraints excluded: chain C residue 422 PHE Chi-restraints excluded: chain C residue 445 THR Chi-restraints excluded: chain C residue 457 VAL Chi-restraints excluded: chain C residue 459 ILE Chi-restraints excluded: chain C residue 484 ILE Chi-restraints excluded: chain C residue 489 GLU Chi-restraints excluded: chain C residue 513 THR Chi-restraints excluded: chain C residue 624 HIS Chi-restraints excluded: chain C residue 643 LEU Chi-restraints excluded: chain C residue 701 VAL Chi-restraints excluded: chain D residue 80 ASN Chi-restraints excluded: chain D residue 224 VAL Chi-restraints excluded: chain D residue 312 VAL Chi-restraints excluded: chain D residue 329 ILE Chi-restraints excluded: chain D residue 330 ASP Chi-restraints excluded: chain D residue 334 ILE Chi-restraints excluded: chain D residue 338 VAL Chi-restraints excluded: chain D residue 371 ILE Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 430 PHE Chi-restraints excluded: chain D residue 443 THR Chi-restraints excluded: chain D residue 459 ILE Chi-restraints excluded: chain D residue 475 ASN Chi-restraints excluded: chain D residue 486 PHE Chi-restraints excluded: chain D residue 494 ILE Chi-restraints excluded: chain D residue 512 VAL Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 576 TYR Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 594 VAL Chi-restraints excluded: chain D residue 626 ASP Chi-restraints excluded: chain D residue 694 ASN Chi-restraints excluded: chain D residue 699 LEU Chi-restraints excluded: chain E residue 94 ASN Chi-restraints excluded: chain E residue 117 MET Chi-restraints excluded: chain E residue 170 ASP Chi-restraints excluded: chain E residue 198 THR Chi-restraints excluded: chain E residue 224 VAL Chi-restraints excluded: chain E residue 230 LYS Chi-restraints excluded: chain E residue 288 ASN Chi-restraints excluded: chain E residue 334 ILE Chi-restraints excluded: chain E residue 376 LEU Chi-restraints excluded: chain E residue 399 VAL Chi-restraints excluded: chain E residue 459 ILE Chi-restraints excluded: chain E residue 499 ILE Chi-restraints excluded: chain E residue 594 VAL Chi-restraints excluded: chain E residue 602 THR Chi-restraints excluded: chain E residue 638 THR Chi-restraints excluded: chain E residue 683 LEU Chi-restraints excluded: chain E residue 693 VAL Chi-restraints excluded: chain F residue 71 LEU Chi-restraints excluded: chain F residue 94 ASN Chi-restraints excluded: chain F residue 178 ASP Chi-restraints excluded: chain F residue 249 ASN Chi-restraints excluded: chain F residue 312 VAL Chi-restraints excluded: chain F residue 316 ILE Chi-restraints excluded: chain F residue 329 ILE Chi-restraints excluded: chain F residue 338 VAL Chi-restraints excluded: chain F residue 353 THR Chi-restraints excluded: chain F residue 475 ASN Chi-restraints excluded: chain F residue 486 PHE Chi-restraints excluded: chain F residue 512 VAL Chi-restraints excluded: chain F residue 522 ASP Chi-restraints excluded: chain F residue 549 LEU Chi-restraints excluded: chain F residue 573 ASP Chi-restraints excluded: chain F residue 576 TYR Chi-restraints excluded: chain F residue 578 LEU Chi-restraints excluded: chain F residue 596 THR Chi-restraints excluded: chain F residue 625 LEU Chi-restraints excluded: chain F residue 653 VAL Chi-restraints excluded: chain G residue 70 LEU Chi-restraints excluded: chain G residue 188 LEU Chi-restraints excluded: chain G residue 201 SER Chi-restraints excluded: chain G residue 227 LEU Chi-restraints excluded: chain G residue 274 ASP Chi-restraints excluded: chain G residue 299 ILE Chi-restraints excluded: chain G residue 324 VAL Chi-restraints excluded: chain G residue 353 THR Chi-restraints excluded: chain G residue 366 THR Chi-restraints excluded: chain G residue 376 LEU Chi-restraints excluded: chain G residue 422 PHE Chi-restraints excluded: chain G residue 431 HIS Chi-restraints excluded: chain G residue 452 MET Chi-restraints excluded: chain G residue 457 VAL Chi-restraints excluded: chain G residue 489 GLU Chi-restraints excluded: chain G residue 502 ASP Chi-restraints excluded: chain G residue 522 ASP Chi-restraints excluded: chain G residue 527 ILE Chi-restraints excluded: chain G residue 571 LEU Chi-restraints excluded: chain G residue 598 VAL Chi-restraints excluded: chain G residue 642 ASN Chi-restraints excluded: chain G residue 670 THR Chi-restraints excluded: chain G residue 680 ASP Chi-restraints excluded: chain G residue 693 VAL Chi-restraints excluded: chain G residue 698 ILE Chi-restraints excluded: chain H residue 91 SER Chi-restraints excluded: chain H residue 198 THR Chi-restraints excluded: chain H residue 316 ILE Chi-restraints excluded: chain H residue 326 VAL Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 338 VAL Chi-restraints excluded: chain H residue 425 LEU Chi-restraints excluded: chain H residue 442 ASN Chi-restraints excluded: chain H residue 454 THR Chi-restraints excluded: chain H residue 475 ASN Chi-restraints excluded: chain H residue 486 PHE Chi-restraints excluded: chain H residue 494 ILE Chi-restraints excluded: chain H residue 522 ASP Chi-restraints excluded: chain H residue 578 LEU Chi-restraints excluded: chain H residue 594 VAL Chi-restraints excluded: chain H residue 638 THR Chi-restraints excluded: chain H residue 639 VAL Chi-restraints excluded: chain H residue 680 ASP Chi-restraints excluded: chain I residue 70 LEU Chi-restraints excluded: chain I residue 146 MET Chi-restraints excluded: chain I residue 160 VAL Chi-restraints excluded: chain I residue 198 THR Chi-restraints excluded: chain I residue 299 ILE Chi-restraints excluded: chain I residue 348 SER Chi-restraints excluded: chain I residue 387 LEU Chi-restraints excluded: chain I residue 399 VAL Chi-restraints excluded: chain I residue 422 PHE Chi-restraints excluded: chain I residue 436 ASN Chi-restraints excluded: chain I residue 452 MET Chi-restraints excluded: chain I residue 474 ASN Chi-restraints excluded: chain I residue 513 THR Chi-restraints excluded: chain I residue 594 VAL Chi-restraints excluded: chain I residue 596 THR Chi-restraints excluded: chain I residue 602 THR Chi-restraints excluded: chain I residue 617 TYR Chi-restraints excluded: chain J residue 70 LEU Chi-restraints excluded: chain J residue 80 ASN Chi-restraints excluded: chain J residue 159 LEU Chi-restraints excluded: chain J residue 307 VAL Chi-restraints excluded: chain J residue 312 VAL Chi-restraints excluded: chain J residue 316 ILE Chi-restraints excluded: chain J residue 334 ILE Chi-restraints excluded: chain J residue 360 SER Chi-restraints excluded: chain J residue 368 LEU Chi-restraints excluded: chain J residue 425 LEU Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 475 ASN Chi-restraints excluded: chain J residue 484 ILE Chi-restraints excluded: chain J residue 494 ILE Chi-restraints excluded: chain J residue 512 VAL Chi-restraints excluded: chain J residue 568 VAL Chi-restraints excluded: chain J residue 578 LEU Chi-restraints excluded: chain J residue 598 VAL Chi-restraints excluded: chain J residue 638 THR Chi-restraints excluded: chain J residue 653 VAL Chi-restraints excluded: chain J residue 655 ASP Chi-restraints excluded: chain J residue 690 ASP Chi-restraints excluded: chain K residue 198 THR Chi-restraints excluded: chain K residue 366 THR Chi-restraints excluded: chain K residue 387 LEU Chi-restraints excluded: chain K residue 399 VAL Chi-restraints excluded: chain K residue 436 ASN Chi-restraints excluded: chain K residue 452 MET Chi-restraints excluded: chain K residue 478 THR Chi-restraints excluded: chain K residue 513 THR Chi-restraints excluded: chain K residue 525 TRP Chi-restraints excluded: chain K residue 594 VAL Chi-restraints excluded: chain K residue 596 THR Chi-restraints excluded: chain K residue 598 VAL Chi-restraints excluded: chain K residue 602 THR Chi-restraints excluded: chain K residue 639 VAL Chi-restraints excluded: chain K residue 643 LEU Chi-restraints excluded: chain K residue 693 VAL Chi-restraints excluded: chain K residue 695 ASP Chi-restraints excluded: chain L residue 75 LEU Chi-restraints excluded: chain L residue 133 THR Chi-restraints excluded: chain L residue 168 ASP Chi-restraints excluded: chain L residue 198 THR Chi-restraints excluded: chain L residue 256 VAL Chi-restraints excluded: chain L residue 269 VAL Chi-restraints excluded: chain L residue 316 ILE Chi-restraints excluded: chain L residue 329 ILE Chi-restraints excluded: chain L residue 338 VAL Chi-restraints excluded: chain L residue 353 THR Chi-restraints excluded: chain L residue 360 SER Chi-restraints excluded: chain L residue 443 THR Chi-restraints excluded: chain L residue 475 ASN Chi-restraints excluded: chain L residue 486 PHE Chi-restraints excluded: chain L residue 494 ILE Chi-restraints excluded: chain L residue 512 VAL Chi-restraints excluded: chain L residue 573 ASP Chi-restraints excluded: chain L residue 576 TYR Chi-restraints excluded: chain L residue 578 LEU Chi-restraints excluded: chain L residue 594 VAL Chi-restraints excluded: chain L residue 624 HIS Chi-restraints excluded: chain L residue 626 ASP Chi-restraints excluded: chain L residue 653 VAL Chi-restraints excluded: chain M residue 84 ILE Chi-restraints excluded: chain M residue 165 THR Chi-restraints excluded: chain M residue 188 LEU Chi-restraints excluded: chain M residue 202 ILE Chi-restraints excluded: chain M residue 288 ASN Chi-restraints excluded: chain M residue 299 ILE Chi-restraints excluded: chain M residue 329 ILE Chi-restraints excluded: chain M residue 334 ILE Chi-restraints excluded: chain M residue 353 THR Chi-restraints excluded: chain M residue 375 ASN Chi-restraints excluded: chain M residue 422 PHE Chi-restraints excluded: chain M residue 457 VAL Chi-restraints excluded: chain M residue 502 ASP Chi-restraints excluded: chain M residue 512 VAL Chi-restraints excluded: chain M residue 527 ILE Chi-restraints excluded: chain M residue 617 TYR Chi-restraints excluded: chain M residue 624 HIS Chi-restraints excluded: chain M residue 638 THR Chi-restraints excluded: chain M residue 639 VAL Chi-restraints excluded: chain M residue 667 THR Chi-restraints excluded: chain M residue 683 LEU Chi-restraints excluded: chain N residue 80 ASN Chi-restraints excluded: chain N residue 184 PHE Chi-restraints excluded: chain N residue 312 VAL Chi-restraints excluded: chain N residue 329 ILE Chi-restraints excluded: chain N residue 334 ILE Chi-restraints excluded: chain N residue 373 VAL Chi-restraints excluded: chain N residue 418 THR Chi-restraints excluded: chain N residue 425 LEU Chi-restraints excluded: chain N residue 445 THR Chi-restraints excluded: chain N residue 475 ASN Chi-restraints excluded: chain N residue 486 PHE Chi-restraints excluded: chain N residue 576 TYR Chi-restraints excluded: chain N residue 578 LEU Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain N residue 626 ASP Chi-restraints excluded: chain N residue 685 PHE Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 70 LEU Chi-restraints excluded: chain O residue 198 THR Chi-restraints excluded: chain O residue 211 ARG Chi-restraints excluded: chain O residue 224 VAL Chi-restraints excluded: chain O residue 256 VAL Chi-restraints excluded: chain O residue 259 VAL Chi-restraints excluded: chain O residue 288 ASN Chi-restraints excluded: chain O residue 366 THR Chi-restraints excluded: chain O residue 396 ILE Chi-restraints excluded: chain O residue 399 VAL Chi-restraints excluded: chain O residue 422 PHE Chi-restraints excluded: chain O residue 484 ILE Chi-restraints excluded: chain O residue 499 ILE Chi-restraints excluded: chain O residue 525 TRP Chi-restraints excluded: chain O residue 549 LEU Chi-restraints excluded: chain O residue 588 ASN Chi-restraints excluded: chain O residue 594 VAL Chi-restraints excluded: chain O residue 596 THR Chi-restraints excluded: chain O residue 602 THR Chi-restraints excluded: chain O residue 615 LEU Chi-restraints excluded: chain O residue 638 THR Chi-restraints excluded: chain O residue 639 VAL Chi-restraints excluded: chain O residue 683 LEU Chi-restraints excluded: chain O residue 693 VAL Chi-restraints excluded: chain P residue 69 SER Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 122 SER Chi-restraints excluded: chain P residue 184 PHE Chi-restraints excluded: chain P residue 228 LEU Chi-restraints excluded: chain P residue 287 LEU Chi-restraints excluded: chain P residue 307 VAL Chi-restraints excluded: chain P residue 312 VAL Chi-restraints excluded: chain P residue 329 ILE Chi-restraints excluded: chain P residue 338 VAL Chi-restraints excluded: chain P residue 356 ILE Chi-restraints excluded: chain P residue 362 ILE Chi-restraints excluded: chain P residue 373 VAL Chi-restraints excluded: chain P residue 418 THR Chi-restraints excluded: chain P residue 430 PHE Chi-restraints excluded: chain P residue 454 THR Chi-restraints excluded: chain P residue 475 ASN Chi-restraints excluded: chain P residue 484 ILE Chi-restraints excluded: chain P residue 486 PHE Chi-restraints excluded: chain P residue 502 ASP Chi-restraints excluded: chain P residue 549 LEU Chi-restraints excluded: chain P residue 578 LEU Chi-restraints excluded: chain P residue 594 VAL Chi-restraints excluded: chain P residue 607 GLU Chi-restraints excluded: chain P residue 626 ASP Chi-restraints excluded: chain Q residue 84 ILE Chi-restraints excluded: chain Q residue 94 ASN Chi-restraints excluded: chain Q residue 170 ASP Chi-restraints excluded: chain Q residue 198 THR Chi-restraints excluded: chain Q residue 204 SER Chi-restraints excluded: chain Q residue 224 VAL Chi-restraints excluded: chain Q residue 314 ASP Chi-restraints excluded: chain Q residue 346 VAL Chi-restraints excluded: chain Q residue 347 THR Chi-restraints excluded: chain Q residue 366 THR Chi-restraints excluded: chain Q residue 459 ILE Chi-restraints excluded: chain Q residue 525 TRP Chi-restraints excluded: chain Q residue 549 LEU Chi-restraints excluded: chain Q residue 565 LEU Chi-restraints excluded: chain Q residue 591 HIS Chi-restraints excluded: chain Q residue 602 THR Chi-restraints excluded: chain Q residue 670 THR Chi-restraints excluded: chain Q residue 693 VAL Chi-restraints excluded: chain R residue 60 VAL Chi-restraints excluded: chain R residue 184 PHE Chi-restraints excluded: chain R residue 198 THR Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain R residue 239 GLU Chi-restraints excluded: chain R residue 249 ASN Chi-restraints excluded: chain R residue 260 VAL Chi-restraints excluded: chain R residue 312 VAL Chi-restraints excluded: chain R residue 316 ILE Chi-restraints excluded: chain R residue 329 ILE Chi-restraints excluded: chain R residue 346 VAL Chi-restraints excluded: chain R residue 353 THR Chi-restraints excluded: chain R residue 373 VAL Chi-restraints excluded: chain R residue 459 ILE Chi-restraints excluded: chain R residue 475 ASN Chi-restraints excluded: chain R residue 494 ILE Chi-restraints excluded: chain R residue 512 VAL Chi-restraints excluded: chain R residue 549 LEU Chi-restraints excluded: chain R residue 576 TYR Chi-restraints excluded: chain R residue 578 LEU Chi-restraints excluded: chain R residue 594 VAL Chi-restraints excluded: chain R residue 626 ASP Chi-restraints excluded: chain R residue 699 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1152 random chunks: chunk 927 optimal weight: 9.9990 chunk 632 optimal weight: 3.9990 chunk 16 optimal weight: 0.9980 chunk 829 optimal weight: 4.9990 chunk 459 optimal weight: 0.3980 chunk 950 optimal weight: 4.9990 chunk 769 optimal weight: 6.9990 chunk 1 optimal weight: 8.9990 chunk 568 optimal weight: 3.9990 chunk 999 optimal weight: 5.9990 chunk 280 optimal weight: 4.9990 overall best weight: 2.8786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 450 GLN B 666 ASN ** C 450 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 464 GLN D 547 GLN ** E 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 412 ASN E 642 ASN F 169 ASN F 358 GLN ** F 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 474 ASN ** G 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 702 ASN H 94 ASN H 431 HIS H 474 ASN I 73 HIS ** I 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 524 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 400 HIS ** K 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 375 ASN ** K 524 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 271 GLN ** M 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 375 ASN M 529 GLN ** O 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 390 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 290 ASN P 321 ASN P 474 ASN P 554 GLN P 649 GLN ** Q 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 375 ASN R 169 ASN ** R 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 290 ASN ** R 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6718 moved from start: 0.5613 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 93420 Z= 0.246 Angle : 0.621 10.410 127602 Z= 0.313 Chirality : 0.047 0.208 14148 Planarity : 0.005 0.070 16596 Dihedral : 8.013 121.693 13634 Min Nonbonded Distance : 2.053 Molprobity Statistics. All-atom Clashscore : 14.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.49 % Favored : 93.51 % Rotamer: Outliers : 6.90 % Allowed : 24.27 % Favored : 68.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.97 (0.08), residues: 11646 helix: 0.48 (0.09), residues: 3564 sheet: -0.37 (0.13), residues: 1620 loop : -1.38 (0.08), residues: 6462 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.001 TRP L 590 HIS 0.029 0.001 HIS L 624 PHE 0.057 0.002 PHE L 685 TYR 0.033 0.002 TYR R 108 ARG 0.017 0.001 ARG O 359 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1994 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 672 poor density : 1322 time to evaluate : 7.862 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: A 489 GLU cc_start: 0.5560 (OUTLIER) cc_final: 0.5258 (tm-30) REVERT: A 522 ASP cc_start: 0.7873 (OUTLIER) cc_final: 0.7251 (m-30) REVERT: B 157 LEU cc_start: 0.7306 (OUTLIER) cc_final: 0.6798 (mt) REVERT: B 540 LEU cc_start: 0.4492 (OUTLIER) cc_final: 0.4250 (mm) REVERT: C 157 LEU cc_start: 0.8136 (mp) cc_final: 0.7928 (mt) REVERT: C 199 LYS cc_start: 0.5928 (mptt) cc_final: 0.5519 (mmtm) REVERT: C 299 ILE cc_start: 0.7818 (OUTLIER) cc_final: 0.7334 (tp) REVERT: C 303 SER cc_start: 0.7860 (p) cc_final: 0.7506 (m) REVERT: C 319 LYS cc_start: 0.6798 (mmtt) cc_final: 0.6564 (mmtp) REVERT: C 353 THR cc_start: 0.6623 (p) cc_final: 0.6293 (t) REVERT: C 399 VAL cc_start: 0.7929 (OUTLIER) cc_final: 0.7511 (m) REVERT: C 408 ARG cc_start: 0.6752 (ttt-90) cc_final: 0.6407 (mmt180) REVERT: C 453 MET cc_start: 0.5662 (mtt) cc_final: 0.5242 (mtt) REVERT: C 552 MET cc_start: 0.6836 (tpp) cc_final: 0.6279 (tmm) REVERT: D 153 MET cc_start: 0.8238 (ttp) cc_final: 0.7979 (ttm) REVERT: D 342 LYS cc_start: 0.8066 (mptp) cc_final: 0.6942 (ttpt) REVERT: D 443 THR cc_start: 0.8201 (OUTLIER) cc_final: 0.7904 (m) REVERT: D 486 PHE cc_start: 0.5950 (OUTLIER) cc_final: 0.5030 (t80) REVERT: D 492 ILE cc_start: 0.7968 (mt) cc_final: 0.7675 (mt) REVERT: D 567 MET cc_start: 0.5460 (tpt) cc_final: 0.5039 (tpt) REVERT: E 288 ASN cc_start: 0.5633 (OUTLIER) cc_final: 0.5379 (m-40) REVERT: E 362 ILE cc_start: 0.8301 (mp) cc_final: 0.7953 (mt) REVERT: E 489 GLU cc_start: 0.4942 (OUTLIER) cc_final: 0.4014 (tm-30) REVERT: E 523 GLN cc_start: 0.7631 (mt0) cc_final: 0.6302 (mp-120) REVERT: E 552 MET cc_start: 0.7484 (tpp) cc_final: 0.7124 (ttm) REVERT: F 91 SER cc_start: 0.8158 (t) cc_final: 0.7576 (p) REVERT: F 239 GLU cc_start: 0.4242 (OUTLIER) cc_final: 0.2341 (tt0) REVERT: F 267 MET cc_start: 0.8039 (mtm) cc_final: 0.7291 (mpp) REVERT: F 332 GLU cc_start: 0.4483 (tm-30) cc_final: 0.3577 (mm-30) REVERT: F 342 LYS cc_start: 0.7831 (mptp) cc_final: 0.6861 (ttpt) REVERT: F 413 MET cc_start: 0.7282 (mtp) cc_final: 0.7043 (mtm) REVERT: F 432 ARG cc_start: 0.3445 (ptp90) cc_final: 0.2432 (ptm160) REVERT: F 677 ARG cc_start: 0.6823 (tpt170) cc_final: 0.5871 (mmm-85) REVERT: G 267 MET cc_start: 0.6410 (mmp) cc_final: 0.5992 (mmp) REVERT: G 413 MET cc_start: 0.6642 (tpt) cc_final: 0.6215 (tpt) REVERT: G 431 HIS cc_start: 0.6364 (OUTLIER) cc_final: 0.5260 (m-70) REVERT: G 489 GLU cc_start: 0.5047 (OUTLIER) cc_final: 0.3751 (tm-30) REVERT: G 625 LEU cc_start: 0.6987 (tp) cc_final: 0.6696 (mt) REVERT: H 94 ASN cc_start: 0.7713 (m110) cc_final: 0.7475 (t0) REVERT: H 203 THR cc_start: 0.6590 (OUTLIER) cc_final: 0.6054 (p) REVERT: H 342 LYS cc_start: 0.8312 (mptp) cc_final: 0.7180 (tttt) REVERT: H 368 LEU cc_start: 0.7420 (mt) cc_final: 0.7152 (mm) REVERT: H 432 ARG cc_start: 0.4569 (ptp90) cc_final: 0.3352 (ttp80) REVERT: H 486 PHE cc_start: 0.6337 (OUTLIER) cc_final: 0.5225 (t80) REVERT: H 522 ASP cc_start: 0.7160 (OUTLIER) cc_final: 0.6185 (t70) REVERT: H 574 LEU cc_start: 0.8249 (tp) cc_final: 0.8031 (tp) REVERT: H 674 ILE cc_start: 0.7368 (mm) cc_final: 0.7109 (mm) REVERT: I 230 LYS cc_start: 0.7421 (mmpt) cc_final: 0.6316 (mttt) REVERT: I 278 ILE cc_start: 0.8711 (mm) cc_final: 0.8401 (tt) REVERT: I 339 LYS cc_start: 0.7876 (ttpt) cc_final: 0.7379 (ttmt) REVERT: I 474 ASN cc_start: 0.5956 (OUTLIER) cc_final: 0.5677 (m-40) REVERT: I 522 ASP cc_start: 0.7819 (m-30) cc_final: 0.7013 (p0) REVERT: I 590 TRP cc_start: 0.7277 (p-90) cc_final: 0.6934 (p-90) REVERT: J 413 MET cc_start: 0.8200 (mtp) cc_final: 0.7842 (mtp) REVERT: J 540 LEU cc_start: 0.4212 (OUTLIER) cc_final: 0.3970 (mm) REVERT: J 696 VAL cc_start: 0.5396 (t) cc_final: 0.5087 (m) REVERT: K 434 ASP cc_start: 0.8060 (t0) cc_final: 0.7418 (m-30) REVERT: K 530 LYS cc_start: 0.7306 (mmmt) cc_final: 0.6968 (mmmt) REVERT: K 565 LEU cc_start: 0.7701 (mp) cc_final: 0.7456 (mt) REVERT: K 698 ILE cc_start: 0.6112 (mt) cc_final: 0.5812 (mt) REVERT: L 91 SER cc_start: 0.8190 (t) cc_final: 0.7574 (p) REVERT: L 203 THR cc_start: 0.7038 (OUTLIER) cc_final: 0.6514 (p) REVERT: L 240 LYS cc_start: 0.3888 (OUTLIER) cc_final: 0.3482 (mtmm) REVERT: L 342 LYS cc_start: 0.7812 (mptp) cc_final: 0.7586 (ttpt) REVERT: L 420 MET cc_start: 0.6129 (mmt) cc_final: 0.5767 (mmt) REVERT: L 637 ARG cc_start: 0.7043 (mmp80) cc_final: 0.6786 (mmp80) REVERT: M 267 MET cc_start: 0.6359 (mmt) cc_final: 0.5779 (mmt) REVERT: M 453 MET cc_start: 0.5841 (ttm) cc_final: 0.5335 (mtt) REVERT: M 475 ASN cc_start: 0.5600 (p0) cc_final: 0.5340 (p0) REVERT: M 527 ILE cc_start: 0.7342 (OUTLIER) cc_final: 0.7096 (tp) REVERT: M 694 ASN cc_start: 0.8018 (t0) cc_final: 0.7245 (p0) REVERT: N 112 ASN cc_start: 0.7261 (t0) cc_final: 0.6933 (t0) REVERT: N 203 THR cc_start: 0.6585 (OUTLIER) cc_final: 0.6137 (p) REVERT: N 230 LYS cc_start: 0.5576 (mptt) cc_final: 0.4726 (mmtp) REVERT: N 342 LYS cc_start: 0.7987 (mptp) cc_final: 0.7281 (tttt) REVERT: N 475 ASN cc_start: 0.7495 (OUTLIER) cc_final: 0.7044 (p0) REVERT: N 486 PHE cc_start: 0.4439 (OUTLIER) cc_final: 0.2591 (t80) REVERT: N 567 MET cc_start: 0.4268 (ttt) cc_final: 0.4008 (ttp) REVERT: O 58 ASP cc_start: 0.7737 (m-30) cc_final: 0.7387 (m-30) REVERT: O 297 ARG cc_start: 0.6578 (mtp-110) cc_final: 0.6307 (mtp85) REVERT: O 530 LYS cc_start: 0.8545 (mmmt) cc_final: 0.8275 (mmmt) REVERT: O 552 MET cc_start: 0.7168 (tpp) cc_final: 0.6951 (tpp) REVERT: P 184 PHE cc_start: 0.4815 (OUTLIER) cc_final: 0.4099 (t80) REVERT: P 202 ILE cc_start: 0.5148 (OUTLIER) cc_final: 0.4638 (mm) REVERT: P 377 VAL cc_start: 0.7561 (m) cc_final: 0.7228 (t) REVERT: P 379 ASN cc_start: 0.7952 (t0) cc_final: 0.7692 (t0) REVERT: P 540 LEU cc_start: 0.4654 (OUTLIER) cc_final: 0.4366 (mm) REVERT: Q 94 ASN cc_start: 0.7674 (OUTLIER) cc_final: 0.7041 (p0) REVERT: R 91 SER cc_start: 0.8263 (t) cc_final: 0.7860 (p) REVERT: R 107 LYS cc_start: 0.8149 (OUTLIER) cc_final: 0.7879 (ttpp) REVERT: R 240 LYS cc_start: 0.5624 (mmtm) cc_final: 0.5170 (mmtt) REVERT: R 280 LYS cc_start: 0.6607 (OUTLIER) cc_final: 0.5994 (ptmt) REVERT: R 342 LYS cc_start: 0.7575 (mptp) cc_final: 0.6826 (ttpt) REVERT: R 413 MET cc_start: 0.7797 (OUTLIER) cc_final: 0.7502 (mtp) REVERT: R 459 ILE cc_start: 0.5297 (OUTLIER) cc_final: 0.5080 (tt) REVERT: R 520 PRO cc_start: 0.5761 (Cg_exo) cc_final: 0.5511 (Cg_endo) REVERT: R 549 LEU cc_start: 0.6548 (OUTLIER) cc_final: 0.6170 (pp) REVERT: R 629 GLN cc_start: 0.5545 (OUTLIER) cc_final: 0.4842 (pm20) outliers start: 672 outliers final: 489 residues processed: 1838 average time/residue: 0.7946 time to fit residues: 2563.2531 Evaluate side-chains 1788 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 523 poor density : 1265 time to evaluate : 7.594 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 70 LEU Chi-restraints excluded: chain A residue 170 ASP Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 238 VAL Chi-restraints excluded: chain A residue 288 ASN Chi-restraints excluded: chain A residue 292 VAL Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 314 ASP Chi-restraints excluded: chain A residue 366 THR Chi-restraints excluded: chain A residue 370 SER Chi-restraints excluded: chain A residue 399 VAL Chi-restraints excluded: chain A residue 422 PHE Chi-restraints excluded: chain A residue 452 MET Chi-restraints excluded: chain A residue 457 VAL Chi-restraints excluded: chain A residue 459 ILE Chi-restraints excluded: chain A residue 484 ILE Chi-restraints excluded: chain A residue 489 GLU Chi-restraints excluded: chain A residue 499 ILE Chi-restraints excluded: chain A residue 502 ASP Chi-restraints excluded: chain A residue 513 THR Chi-restraints excluded: chain A residue 522 ASP Chi-restraints excluded: chain A residue 598 VAL Chi-restraints excluded: chain A residue 638 THR Chi-restraints excluded: chain A residue 670 THR Chi-restraints excluded: chain A residue 683 LEU Chi-restraints excluded: chain A residue 693 VAL Chi-restraints excluded: chain B residue 80 ASN Chi-restraints excluded: chain B residue 157 LEU Chi-restraints excluded: chain B residue 159 LEU Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain B residue 203 THR Chi-restraints excluded: chain B residue 205 VAL Chi-restraints excluded: chain B residue 227 LEU Chi-restraints excluded: chain B residue 242 THR Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain B residue 249 ASN Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 316 ILE Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain B residue 330 ASP Chi-restraints excluded: chain B residue 334 ILE Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 353 THR Chi-restraints excluded: chain B residue 355 THR Chi-restraints excluded: chain B residue 418 THR Chi-restraints excluded: chain B residue 430 PHE Chi-restraints excluded: chain B residue 459 ILE Chi-restraints excluded: chain B residue 475 ASN Chi-restraints excluded: chain B residue 494 ILE Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 540 LEU Chi-restraints excluded: chain B residue 578 LEU Chi-restraints excluded: chain B residue 594 VAL Chi-restraints excluded: chain B residue 596 THR Chi-restraints excluded: chain B residue 626 ASP Chi-restraints excluded: chain B residue 640 ASP Chi-restraints excluded: chain B residue 694 ASN Chi-restraints excluded: chain C residue 70 LEU Chi-restraints excluded: chain C residue 84 ILE Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 170 ASP Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 316 ILE Chi-restraints excluded: chain C residue 346 VAL Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 375 ASN Chi-restraints excluded: chain C residue 399 VAL Chi-restraints excluded: chain C residue 420 MET Chi-restraints excluded: chain C residue 422 PHE Chi-restraints excluded: chain C residue 445 THR Chi-restraints excluded: chain C residue 454 THR Chi-restraints excluded: chain C residue 457 VAL Chi-restraints excluded: chain C residue 484 ILE Chi-restraints excluded: chain C residue 489 GLU Chi-restraints excluded: chain C residue 513 THR Chi-restraints excluded: chain C residue 617 TYR Chi-restraints excluded: chain C residue 624 HIS Chi-restraints excluded: chain C residue 643 LEU Chi-restraints excluded: chain C residue 645 VAL Chi-restraints excluded: chain C residue 667 THR Chi-restraints excluded: chain C residue 670 THR Chi-restraints excluded: chain C residue 693 VAL Chi-restraints excluded: chain C residue 701 VAL Chi-restraints excluded: chain D residue 80 ASN Chi-restraints excluded: chain D residue 203 THR Chi-restraints excluded: chain D residue 224 VAL Chi-restraints excluded: chain D residue 287 LEU Chi-restraints excluded: chain D residue 292 VAL Chi-restraints excluded: chain D residue 295 ASN Chi-restraints excluded: chain D residue 312 VAL Chi-restraints excluded: chain D residue 329 ILE Chi-restraints excluded: chain D residue 330 ASP Chi-restraints excluded: chain D residue 334 ILE Chi-restraints excluded: chain D residue 338 VAL Chi-restraints excluded: chain D residue 346 VAL Chi-restraints excluded: chain D residue 366 THR Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 396 ILE Chi-restraints excluded: chain D residue 418 THR Chi-restraints excluded: chain D residue 430 PHE Chi-restraints excluded: chain D residue 443 THR Chi-restraints excluded: chain D residue 459 ILE Chi-restraints excluded: chain D residue 464 GLN Chi-restraints excluded: chain D residue 475 ASN Chi-restraints excluded: chain D residue 486 PHE Chi-restraints excluded: chain D residue 494 ILE Chi-restraints excluded: chain D residue 512 VAL Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 576 TYR Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 594 VAL Chi-restraints excluded: chain D residue 597 LEU Chi-restraints excluded: chain D residue 626 ASP Chi-restraints excluded: chain D residue 685 PHE Chi-restraints excluded: chain D residue 693 VAL Chi-restraints excluded: chain D residue 694 ASN Chi-restraints excluded: chain D residue 699 LEU Chi-restraints excluded: chain E residue 94 ASN Chi-restraints excluded: chain E residue 117 MET Chi-restraints excluded: chain E residue 170 ASP Chi-restraints excluded: chain E residue 173 VAL Chi-restraints excluded: chain E residue 198 THR Chi-restraints excluded: chain E residue 224 VAL Chi-restraints excluded: chain E residue 230 LYS Chi-restraints excluded: chain E residue 288 ASN Chi-restraints excluded: chain E residue 334 ILE Chi-restraints excluded: chain E residue 376 LEU Chi-restraints excluded: chain E residue 399 VAL Chi-restraints excluded: chain E residue 459 ILE Chi-restraints excluded: chain E residue 489 GLU Chi-restraints excluded: chain E residue 499 ILE Chi-restraints excluded: chain E residue 582 LEU Chi-restraints excluded: chain E residue 593 PHE Chi-restraints excluded: chain E residue 594 VAL Chi-restraints excluded: chain E residue 598 VAL Chi-restraints excluded: chain E residue 602 THR Chi-restraints excluded: chain E residue 635 ILE Chi-restraints excluded: chain E residue 638 THR Chi-restraints excluded: chain E residue 667 THR Chi-restraints excluded: chain E residue 683 LEU Chi-restraints excluded: chain E residue 693 VAL Chi-restraints excluded: chain F residue 71 LEU Chi-restraints excluded: chain F residue 94 ASN Chi-restraints excluded: chain F residue 133 THR Chi-restraints excluded: chain F residue 178 ASP Chi-restraints excluded: chain F residue 239 GLU Chi-restraints excluded: chain F residue 249 ASN Chi-restraints excluded: chain F residue 292 VAL Chi-restraints excluded: chain F residue 312 VAL Chi-restraints excluded: chain F residue 316 ILE Chi-restraints excluded: chain F residue 329 ILE Chi-restraints excluded: chain F residue 338 VAL Chi-restraints excluded: chain F residue 346 VAL Chi-restraints excluded: chain F residue 353 THR Chi-restraints excluded: chain F residue 397 THR Chi-restraints excluded: chain F residue 407 SER Chi-restraints excluded: chain F residue 418 THR Chi-restraints excluded: chain F residue 425 LEU Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain F residue 459 ILE Chi-restraints excluded: chain F residue 475 ASN Chi-restraints excluded: chain F residue 486 PHE Chi-restraints excluded: chain F residue 494 ILE Chi-restraints excluded: chain F residue 512 VAL Chi-restraints excluded: chain F residue 522 ASP Chi-restraints excluded: chain F residue 573 ASP Chi-restraints excluded: chain F residue 576 TYR Chi-restraints excluded: chain F residue 578 LEU Chi-restraints excluded: chain F residue 594 VAL Chi-restraints excluded: chain F residue 596 THR Chi-restraints excluded: chain F residue 638 THR Chi-restraints excluded: chain F residue 653 VAL Chi-restraints excluded: chain G residue 70 LEU Chi-restraints excluded: chain G residue 153 MET Chi-restraints excluded: chain G residue 170 ASP Chi-restraints excluded: chain G residue 188 LEU Chi-restraints excluded: chain G residue 227 LEU Chi-restraints excluded: chain G residue 274 ASP Chi-restraints excluded: chain G residue 299 ILE Chi-restraints excluded: chain G residue 309 SER Chi-restraints excluded: chain G residue 324 VAL Chi-restraints excluded: chain G residue 366 THR Chi-restraints excluded: chain G residue 376 LEU Chi-restraints excluded: chain G residue 422 PHE Chi-restraints excluded: chain G residue 431 HIS Chi-restraints excluded: chain G residue 452 MET Chi-restraints excluded: chain G residue 457 VAL Chi-restraints excluded: chain G residue 489 GLU Chi-restraints excluded: chain G residue 502 ASP Chi-restraints excluded: chain G residue 522 ASP Chi-restraints excluded: chain G residue 527 ILE Chi-restraints excluded: chain G residue 596 THR Chi-restraints excluded: chain G residue 598 VAL Chi-restraints excluded: chain G residue 639 VAL Chi-restraints excluded: chain G residue 667 THR Chi-restraints excluded: chain G residue 670 THR Chi-restraints excluded: chain G residue 680 ASP Chi-restraints excluded: chain G residue 693 VAL Chi-restraints excluded: chain G residue 698 ILE Chi-restraints excluded: chain H residue 75 LEU Chi-restraints excluded: chain H residue 91 SER Chi-restraints excluded: chain H residue 153 MET Chi-restraints excluded: chain H residue 198 THR Chi-restraints excluded: chain H residue 203 THR Chi-restraints excluded: chain H residue 271 GLN Chi-restraints excluded: chain H residue 287 LEU Chi-restraints excluded: chain H residue 292 VAL Chi-restraints excluded: chain H residue 295 ASN Chi-restraints excluded: chain H residue 316 ILE Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 330 ASP Chi-restraints excluded: chain H residue 338 VAL Chi-restraints excluded: chain H residue 425 LEU Chi-restraints excluded: chain H residue 454 THR Chi-restraints excluded: chain H residue 475 ASN Chi-restraints excluded: chain H residue 486 PHE Chi-restraints excluded: chain H residue 494 ILE Chi-restraints excluded: chain H residue 517 THR Chi-restraints excluded: chain H residue 522 ASP Chi-restraints excluded: chain H residue 545 ILE Chi-restraints excluded: chain H residue 578 LEU Chi-restraints excluded: chain H residue 594 VAL Chi-restraints excluded: chain H residue 597 LEU Chi-restraints excluded: chain H residue 638 THR Chi-restraints excluded: chain H residue 653 VAL Chi-restraints excluded: chain H residue 680 ASP Chi-restraints excluded: chain I residue 70 LEU Chi-restraints excluded: chain I residue 146 MET Chi-restraints excluded: chain I residue 160 VAL Chi-restraints excluded: chain I residue 170 ASP Chi-restraints excluded: chain I residue 198 THR Chi-restraints excluded: chain I residue 287 LEU Chi-restraints excluded: chain I residue 299 ILE Chi-restraints excluded: chain I residue 314 ASP Chi-restraints excluded: chain I residue 334 ILE Chi-restraints excluded: chain I residue 348 SER Chi-restraints excluded: chain I residue 370 SER Chi-restraints excluded: chain I residue 375 ASN Chi-restraints excluded: chain I residue 387 LEU Chi-restraints excluded: chain I residue 399 VAL Chi-restraints excluded: chain I residue 422 PHE Chi-restraints excluded: chain I residue 436 ASN Chi-restraints excluded: chain I residue 452 MET Chi-restraints excluded: chain I residue 474 ASN Chi-restraints excluded: chain I residue 502 ASP Chi-restraints excluded: chain I residue 513 THR Chi-restraints excluded: chain I residue 525 TRP Chi-restraints excluded: chain I residue 576 TYR Chi-restraints excluded: chain I residue 594 VAL Chi-restraints excluded: chain I residue 596 THR Chi-restraints excluded: chain I residue 598 VAL Chi-restraints excluded: chain I residue 602 THR Chi-restraints excluded: chain I residue 617 TYR Chi-restraints excluded: chain I residue 642 ASN Chi-restraints excluded: chain I residue 670 THR Chi-restraints excluded: chain I residue 683 LEU Chi-restraints excluded: chain I residue 693 VAL Chi-restraints excluded: chain J residue 70 LEU Chi-restraints excluded: chain J residue 80 ASN Chi-restraints excluded: chain J residue 133 THR Chi-restraints excluded: chain J residue 159 LEU Chi-restraints excluded: chain J residue 235 VAL Chi-restraints excluded: chain J residue 307 VAL Chi-restraints excluded: chain J residue 312 VAL Chi-restraints excluded: chain J residue 316 ILE Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 334 ILE Chi-restraints excluded: chain J residue 338 VAL Chi-restraints excluded: chain J residue 344 VAL Chi-restraints excluded: chain J residue 360 SER Chi-restraints excluded: chain J residue 387 LEU Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 454 THR Chi-restraints excluded: chain J residue 475 ASN Chi-restraints excluded: chain J residue 480 ILE Chi-restraints excluded: chain J residue 484 ILE Chi-restraints excluded: chain J residue 494 ILE Chi-restraints excluded: chain J residue 512 VAL Chi-restraints excluded: chain J residue 540 LEU Chi-restraints excluded: chain J residue 568 VAL Chi-restraints excluded: chain J residue 578 LEU Chi-restraints excluded: chain J residue 594 VAL Chi-restraints excluded: chain J residue 598 VAL Chi-restraints excluded: chain J residue 632 SER Chi-restraints excluded: chain J residue 638 THR Chi-restraints excluded: chain J residue 639 VAL Chi-restraints excluded: chain J residue 653 VAL Chi-restraints excluded: chain J residue 655 ASP Chi-restraints excluded: chain J residue 690 ASP Chi-restraints excluded: chain K residue 170 ASP Chi-restraints excluded: chain K residue 173 VAL Chi-restraints excluded: chain K residue 198 THR Chi-restraints excluded: chain K residue 212 ILE Chi-restraints excluded: chain K residue 269 VAL Chi-restraints excluded: chain K residue 288 ASN Chi-restraints excluded: chain K residue 290 ASN Chi-restraints excluded: chain K residue 313 VAL Chi-restraints excluded: chain K residue 314 ASP Chi-restraints excluded: chain K residue 399 VAL Chi-restraints excluded: chain K residue 452 MET Chi-restraints excluded: chain K residue 459 ILE Chi-restraints excluded: chain K residue 478 THR Chi-restraints excluded: chain K residue 513 THR Chi-restraints excluded: chain K residue 525 TRP Chi-restraints excluded: chain K residue 594 VAL Chi-restraints excluded: chain K residue 596 THR Chi-restraints excluded: chain K residue 598 VAL Chi-restraints excluded: chain K residue 602 THR Chi-restraints excluded: chain K residue 617 TYR Chi-restraints excluded: chain K residue 639 VAL Chi-restraints excluded: chain K residue 643 LEU Chi-restraints excluded: chain K residue 648 THR Chi-restraints excluded: chain K residue 667 THR Chi-restraints excluded: chain K residue 670 THR Chi-restraints excluded: chain K residue 693 VAL Chi-restraints excluded: chain K residue 695 ASP Chi-restraints excluded: chain L residue 168 ASP Chi-restraints excluded: chain L residue 198 THR Chi-restraints excluded: chain L residue 203 THR Chi-restraints excluded: chain L residue 240 LYS Chi-restraints excluded: chain L residue 246 VAL Chi-restraints excluded: chain L residue 256 VAL Chi-restraints excluded: chain L residue 269 VAL Chi-restraints excluded: chain L residue 316 ILE Chi-restraints excluded: chain L residue 329 ILE Chi-restraints excluded: chain L residue 338 VAL Chi-restraints excluded: chain L residue 344 VAL Chi-restraints excluded: chain L residue 360 SER Chi-restraints excluded: chain L residue 450 GLN Chi-restraints excluded: chain L residue 475 ASN Chi-restraints excluded: chain L residue 486 PHE Chi-restraints excluded: chain L residue 494 ILE Chi-restraints excluded: chain L residue 512 VAL Chi-restraints excluded: chain L residue 573 ASP Chi-restraints excluded: chain L residue 576 TYR Chi-restraints excluded: chain L residue 578 LEU Chi-restraints excluded: chain L residue 594 VAL Chi-restraints excluded: chain L residue 596 THR Chi-restraints excluded: chain L residue 626 ASP Chi-restraints excluded: chain L residue 653 VAL Chi-restraints excluded: chain M residue 84 ILE Chi-restraints excluded: chain M residue 165 THR Chi-restraints excluded: chain M residue 166 VAL Chi-restraints excluded: chain M residue 170 ASP Chi-restraints excluded: chain M residue 188 LEU Chi-restraints excluded: chain M residue 198 THR Chi-restraints excluded: chain M residue 202 ILE Chi-restraints excluded: chain M residue 204 SER Chi-restraints excluded: chain M residue 252 ASP Chi-restraints excluded: chain M residue 274 ASP Chi-restraints excluded: chain M residue 288 ASN Chi-restraints excluded: chain M residue 290 ASN Chi-restraints excluded: chain M residue 299 ILE Chi-restraints excluded: chain M residue 309 SER Chi-restraints excluded: chain M residue 353 THR Chi-restraints excluded: chain M residue 375 ASN Chi-restraints excluded: chain M residue 422 PHE Chi-restraints excluded: chain M residue 457 VAL Chi-restraints excluded: chain M residue 459 ILE Chi-restraints excluded: chain M residue 502 ASP Chi-restraints excluded: chain M residue 512 VAL Chi-restraints excluded: chain M residue 522 ASP Chi-restraints excluded: chain M residue 527 ILE Chi-restraints excluded: chain M residue 594 VAL Chi-restraints excluded: chain M residue 598 VAL Chi-restraints excluded: chain M residue 602 THR Chi-restraints excluded: chain M residue 624 HIS Chi-restraints excluded: chain M residue 638 THR Chi-restraints excluded: chain M residue 639 VAL Chi-restraints excluded: chain M residue 667 THR Chi-restraints excluded: chain M residue 681 LEU Chi-restraints excluded: chain M residue 683 LEU Chi-restraints excluded: chain M residue 693 VAL Chi-restraints excluded: chain N residue 80 ASN Chi-restraints excluded: chain N residue 184 PHE Chi-restraints excluded: chain N residue 203 THR Chi-restraints excluded: chain N residue 256 VAL Chi-restraints excluded: chain N residue 312 VAL Chi-restraints excluded: chain N residue 329 ILE Chi-restraints excluded: chain N residue 334 ILE Chi-restraints excluded: chain N residue 360 SER Chi-restraints excluded: chain N residue 373 VAL Chi-restraints excluded: chain N residue 385 THR Chi-restraints excluded: chain N residue 387 LEU Chi-restraints excluded: chain N residue 418 THR Chi-restraints excluded: chain N residue 445 THR Chi-restraints excluded: chain N residue 454 THR Chi-restraints excluded: chain N residue 475 ASN Chi-restraints excluded: chain N residue 486 PHE Chi-restraints excluded: chain N residue 512 VAL Chi-restraints excluded: chain N residue 553 ASN Chi-restraints excluded: chain N residue 576 TYR Chi-restraints excluded: chain N residue 578 LEU Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain N residue 626 ASP Chi-restraints excluded: chain N residue 627 SER Chi-restraints excluded: chain N residue 672 SER Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 70 LEU Chi-restraints excluded: chain O residue 170 ASP Chi-restraints excluded: chain O residue 198 THR Chi-restraints excluded: chain O residue 224 VAL Chi-restraints excluded: chain O residue 256 VAL Chi-restraints excluded: chain O residue 259 VAL Chi-restraints excluded: chain O residue 293 ASP Chi-restraints excluded: chain O residue 303 SER Chi-restraints excluded: chain O residue 309 SER Chi-restraints excluded: chain O residue 316 ILE Chi-restraints excluded: chain O residue 366 THR Chi-restraints excluded: chain O residue 370 SER Chi-restraints excluded: chain O residue 399 VAL Chi-restraints excluded: chain O residue 459 ILE Chi-restraints excluded: chain O residue 484 ILE Chi-restraints excluded: chain O residue 499 ILE Chi-restraints excluded: chain O residue 512 VAL Chi-restraints excluded: chain O residue 513 THR Chi-restraints excluded: chain O residue 525 TRP Chi-restraints excluded: chain O residue 588 ASN Chi-restraints excluded: chain O residue 594 VAL Chi-restraints excluded: chain O residue 596 THR Chi-restraints excluded: chain O residue 598 VAL Chi-restraints excluded: chain O residue 602 THR Chi-restraints excluded: chain O residue 615 LEU Chi-restraints excluded: chain O residue 639 VAL Chi-restraints excluded: chain O residue 683 LEU Chi-restraints excluded: chain O residue 693 VAL Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 122 SER Chi-restraints excluded: chain P residue 184 PHE Chi-restraints excluded: chain P residue 198 THR Chi-restraints excluded: chain P residue 202 ILE Chi-restraints excluded: chain P residue 203 THR Chi-restraints excluded: chain P residue 228 LEU Chi-restraints excluded: chain P residue 235 VAL Chi-restraints excluded: chain P residue 240 LYS Chi-restraints excluded: chain P residue 249 ASN Chi-restraints excluded: chain P residue 287 LEU Chi-restraints excluded: chain P residue 290 ASN Chi-restraints excluded: chain P residue 307 VAL Chi-restraints excluded: chain P residue 312 VAL Chi-restraints excluded: chain P residue 329 ILE Chi-restraints excluded: chain P residue 330 ASP Chi-restraints excluded: chain P residue 338 VAL Chi-restraints excluded: chain P residue 366 THR Chi-restraints excluded: chain P residue 373 VAL Chi-restraints excluded: chain P residue 387 LEU Chi-restraints excluded: chain P residue 395 THR Chi-restraints excluded: chain P residue 418 THR Chi-restraints excluded: chain P residue 454 THR Chi-restraints excluded: chain P residue 475 ASN Chi-restraints excluded: chain P residue 494 ILE Chi-restraints excluded: chain P residue 502 ASP Chi-restraints excluded: chain P residue 540 LEU Chi-restraints excluded: chain P residue 578 LEU Chi-restraints excluded: chain P residue 594 VAL Chi-restraints excluded: chain P residue 607 GLU Chi-restraints excluded: chain P residue 626 ASP Chi-restraints excluded: chain P residue 639 VAL Chi-restraints excluded: chain P residue 696 VAL Chi-restraints excluded: chain Q residue 84 ILE Chi-restraints excluded: chain Q residue 87 GLU Chi-restraints excluded: chain Q residue 94 ASN Chi-restraints excluded: chain Q residue 170 ASP Chi-restraints excluded: chain Q residue 173 VAL Chi-restraints excluded: chain Q residue 198 THR Chi-restraints excluded: chain Q residue 203 THR Chi-restraints excluded: chain Q residue 204 SER Chi-restraints excluded: chain Q residue 224 VAL Chi-restraints excluded: chain Q residue 250 LEU Chi-restraints excluded: chain Q residue 288 ASN Chi-restraints excluded: chain Q residue 314 ASP Chi-restraints excluded: chain Q residue 324 VAL Chi-restraints excluded: chain Q residue 347 THR Chi-restraints excluded: chain Q residue 348 SER Chi-restraints excluded: chain Q residue 366 THR Chi-restraints excluded: chain Q residue 422 PHE Chi-restraints excluded: chain Q residue 445 THR Chi-restraints excluded: chain Q residue 459 ILE Chi-restraints excluded: chain Q residue 543 ASP Chi-restraints excluded: chain Q residue 565 LEU Chi-restraints excluded: chain Q residue 598 VAL Chi-restraints excluded: chain Q residue 602 THR Chi-restraints excluded: chain Q residue 667 THR Chi-restraints excluded: chain Q residue 670 THR Chi-restraints excluded: chain Q residue 683 LEU Chi-restraints excluded: chain Q residue 693 VAL Chi-restraints excluded: chain R residue 60 VAL Chi-restraints excluded: chain R residue 81 MET Chi-restraints excluded: chain R residue 107 LYS Chi-restraints excluded: chain R residue 122 SER Chi-restraints excluded: chain R residue 173 VAL Chi-restraints excluded: chain R residue 184 PHE Chi-restraints excluded: chain R residue 198 THR Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 227 LEU Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain R residue 239 GLU Chi-restraints excluded: chain R residue 246 VAL Chi-restraints excluded: chain R residue 249 ASN Chi-restraints excluded: chain R residue 260 VAL Chi-restraints excluded: chain R residue 280 LYS Chi-restraints excluded: chain R residue 312 VAL Chi-restraints excluded: chain R residue 316 ILE Chi-restraints excluded: chain R residue 329 ILE Chi-restraints excluded: chain R residue 338 VAL Chi-restraints excluded: chain R residue 346 VAL Chi-restraints excluded: chain R residue 353 THR Chi-restraints excluded: chain R residue 373 VAL Chi-restraints excluded: chain R residue 413 MET Chi-restraints excluded: chain R residue 459 ILE Chi-restraints excluded: chain R residue 475 ASN Chi-restraints excluded: chain R residue 494 ILE Chi-restraints excluded: chain R residue 512 VAL Chi-restraints excluded: chain R residue 549 LEU Chi-restraints excluded: chain R residue 576 TYR Chi-restraints excluded: chain R residue 578 LEU Chi-restraints excluded: chain R residue 626 ASP Chi-restraints excluded: chain R residue 629 GLN Chi-restraints excluded: chain R residue 690 ASP Chi-restraints excluded: chain R residue 699 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1152 random chunks: chunk 374 optimal weight: 20.0000 chunk 1002 optimal weight: 10.0000 chunk 220 optimal weight: 9.9990 chunk 653 optimal weight: 1.9990 chunk 274 optimal weight: 8.9990 chunk 1114 optimal weight: 7.9990 chunk 925 optimal weight: 4.9990 chunk 516 optimal weight: 6.9990 chunk 92 optimal weight: 0.9980 chunk 368 optimal weight: 2.9990 chunk 585 optimal weight: 9.9990 overall best weight: 3.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 295 ASN ** C 450 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 642 ASN F 169 ASN ** F 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 450 GLN ** G 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 92 HIS ** I 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 524 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 562 GLN ** J 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 431 HIS J 509 ASN ** K 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 529 GLN ** O 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 412 ASN R 129 GLN R 217 GLN ** R 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6780 moved from start: 0.6224 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.105 93420 Z= 0.278 Angle : 0.640 9.994 127602 Z= 0.323 Chirality : 0.048 0.255 14148 Planarity : 0.005 0.061 16596 Dihedral : 8.016 125.508 13634 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 14.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.67 % Favored : 93.33 % Rotamer: Outliers : 7.34 % Allowed : 24.18 % Favored : 68.47 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.12 (0.08), residues: 11646 helix: 0.35 (0.09), residues: 3546 sheet: -0.51 (0.13), residues: 1620 loop : -1.46 (0.07), residues: 6480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP E 590 HIS 0.009 0.001 HIS P 336 PHE 0.034 0.002 PHE D 685 TYR 0.032 0.002 TYR L 687 ARG 0.012 0.001 ARG O 359 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2043 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 715 poor density : 1328 time to evaluate : 7.936 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: A 157 LEU cc_start: 0.8003 (mt) cc_final: 0.7702 (mt) REVERT: A 489 GLU cc_start: 0.5589 (OUTLIER) cc_final: 0.5285 (tm-30) REVERT: A 522 ASP cc_start: 0.7884 (OUTLIER) cc_final: 0.7267 (m-30) REVERT: B 71 LEU cc_start: 0.5924 (OUTLIER) cc_final: 0.5639 (tp) REVERT: B 157 LEU cc_start: 0.7411 (OUTLIER) cc_final: 0.6899 (mt) REVERT: C 81 MET cc_start: 0.4903 (ptt) cc_final: 0.4305 (ptt) REVERT: C 157 LEU cc_start: 0.8110 (mp) cc_final: 0.7893 (mt) REVERT: C 167 PHE cc_start: 0.6645 (OUTLIER) cc_final: 0.6230 (m-80) REVERT: C 199 LYS cc_start: 0.5793 (mptt) cc_final: 0.5392 (mmtm) REVERT: C 299 ILE cc_start: 0.7779 (OUTLIER) cc_final: 0.7296 (tp) REVERT: C 319 LYS cc_start: 0.7004 (mmtt) cc_final: 0.6768 (mmtp) REVERT: C 399 VAL cc_start: 0.7987 (OUTLIER) cc_final: 0.7540 (m) REVERT: C 408 ARG cc_start: 0.6782 (ttt-90) cc_final: 0.6387 (mmt180) REVERT: C 453 MET cc_start: 0.5592 (mtt) cc_final: 0.5207 (mtt) REVERT: C 552 MET cc_start: 0.6858 (tpp) cc_final: 0.6376 (tmm) REVERT: D 153 MET cc_start: 0.8228 (ttp) cc_final: 0.7955 (ttm) REVERT: D 342 LYS cc_start: 0.8090 (mptp) cc_final: 0.6855 (ttpt) REVERT: D 432 ARG cc_start: 0.4315 (ptp90) cc_final: 0.2985 (tmt170) REVERT: D 443 THR cc_start: 0.8304 (OUTLIER) cc_final: 0.8047 (m) REVERT: D 486 PHE cc_start: 0.5985 (OUTLIER) cc_final: 0.4866 (t80) REVERT: D 492 ILE cc_start: 0.7974 (mt) cc_final: 0.7683 (mt) REVERT: D 554 GLN cc_start: 0.7082 (tm-30) cc_final: 0.6685 (tp40) REVERT: D 567 MET cc_start: 0.5165 (tpt) cc_final: 0.4778 (tpt) REVERT: E 313 VAL cc_start: 0.6178 (OUTLIER) cc_final: 0.5967 (m) REVERT: E 322 ARG cc_start: 0.7491 (ptm-80) cc_final: 0.7277 (ttt180) REVERT: E 362 ILE cc_start: 0.8257 (mp) cc_final: 0.7889 (mt) REVERT: E 453 MET cc_start: 0.5749 (ttm) cc_final: 0.5461 (mtt) REVERT: E 489 GLU cc_start: 0.4896 (OUTLIER) cc_final: 0.3915 (tm-30) REVERT: E 523 GLN cc_start: 0.7771 (mt0) cc_final: 0.6412 (mp10) REVERT: E 552 MET cc_start: 0.7557 (tpp) cc_final: 0.7070 (ttm) REVERT: F 91 SER cc_start: 0.8245 (t) cc_final: 0.7700 (p) REVERT: F 239 GLU cc_start: 0.4241 (OUTLIER) cc_final: 0.2268 (tt0) REVERT: F 250 LEU cc_start: 0.7995 (pp) cc_final: 0.7531 (tp) REVERT: F 342 LYS cc_start: 0.7820 (mptp) cc_final: 0.6878 (ttpt) REVERT: F 677 ARG cc_start: 0.6615 (tpt170) cc_final: 0.5739 (mmm-85) REVERT: G 240 LYS cc_start: 0.5410 (OUTLIER) cc_final: 0.4835 (mtmm) REVERT: G 353 THR cc_start: 0.6541 (p) cc_final: 0.6214 (t) REVERT: G 413 MET cc_start: 0.6823 (tpt) cc_final: 0.6283 (tpt) REVERT: G 431 HIS cc_start: 0.6638 (OUTLIER) cc_final: 0.5288 (m-70) REVERT: G 571 LEU cc_start: 0.5578 (OUTLIER) cc_final: 0.4747 (tt) REVERT: G 625 LEU cc_start: 0.7119 (tp) cc_final: 0.6787 (mt) REVERT: H 195 ARG cc_start: 0.6383 (ttt90) cc_final: 0.6138 (ttt90) REVERT: H 203 THR cc_start: 0.6602 (OUTLIER) cc_final: 0.6159 (p) REVERT: H 230 LYS cc_start: 0.5322 (mptt) cc_final: 0.5006 (mppt) REVERT: H 342 LYS cc_start: 0.8220 (mptp) cc_final: 0.6877 (ttpt) REVERT: H 368 LEU cc_start: 0.7488 (mt) cc_final: 0.7071 (mm) REVERT: H 432 ARG cc_start: 0.4663 (ptp90) cc_final: 0.3369 (ttp80) REVERT: H 443 THR cc_start: 0.7981 (OUTLIER) cc_final: 0.7757 (m) REVERT: H 486 PHE cc_start: 0.6486 (OUTLIER) cc_final: 0.5079 (t80) REVERT: H 522 ASP cc_start: 0.7251 (OUTLIER) cc_final: 0.6190 (t70) REVERT: I 230 LYS cc_start: 0.7561 (mmpt) cc_final: 0.6436 (mttt) REVERT: I 474 ASN cc_start: 0.6299 (OUTLIER) cc_final: 0.6041 (m-40) REVERT: I 576 TYR cc_start: 0.5105 (OUTLIER) cc_final: 0.4899 (t80) REVERT: J 319 LYS cc_start: 0.5664 (mmtt) cc_final: 0.5098 (mmmt) REVERT: J 413 MET cc_start: 0.8281 (mtp) cc_final: 0.7950 (mtp) REVERT: J 696 VAL cc_start: 0.5537 (t) cc_final: 0.5254 (m) REVERT: K 113 GLU cc_start: 0.7474 (OUTLIER) cc_final: 0.6353 (mm-30) REVERT: K 376 LEU cc_start: 0.7217 (mm) cc_final: 0.6948 (mt) REVERT: K 698 ILE cc_start: 0.6294 (mt) cc_final: 0.5984 (mt) REVERT: L 91 SER cc_start: 0.7814 (t) cc_final: 0.7230 (p) REVERT: L 203 THR cc_start: 0.7241 (OUTLIER) cc_final: 0.6829 (p) REVERT: L 240 LYS cc_start: 0.4307 (OUTLIER) cc_final: 0.3966 (mtmm) REVERT: L 342 LYS cc_start: 0.7822 (mptp) cc_final: 0.7499 (ttpt) REVERT: L 637 ARG cc_start: 0.6914 (mmp80) cc_final: 0.6693 (mmp80) REVERT: M 267 MET cc_start: 0.6508 (mmt) cc_final: 0.6018 (mmt) REVERT: M 452 MET cc_start: 0.5949 (pmm) cc_final: 0.5728 (pmm) REVERT: M 453 MET cc_start: 0.5825 (ttm) cc_final: 0.5317 (mtt) REVERT: N 203 THR cc_start: 0.6666 (OUTLIER) cc_final: 0.6246 (p) REVERT: N 230 LYS cc_start: 0.5687 (mptt) cc_final: 0.5027 (mmtp) REVERT: N 342 LYS cc_start: 0.7889 (mptp) cc_final: 0.7204 (tttt) REVERT: N 475 ASN cc_start: 0.7649 (OUTLIER) cc_final: 0.7364 (p0) REVERT: N 486 PHE cc_start: 0.5212 (OUTLIER) cc_final: 0.3290 (t80) REVERT: N 553 ASN cc_start: 0.8296 (OUTLIER) cc_final: 0.8009 (t0) REVERT: N 567 MET cc_start: 0.4634 (ttt) cc_final: 0.4345 (ttp) REVERT: N 590 TRP cc_start: 0.6748 (p-90) cc_final: 0.6420 (p-90) REVERT: N 685 PHE cc_start: 0.4937 (OUTLIER) cc_final: 0.4722 (p90) REVERT: O 58 ASP cc_start: 0.7750 (m-30) cc_final: 0.7371 (m-30) REVERT: O 202 ILE cc_start: 0.5217 (mm) cc_final: 0.5004 (mm) REVERT: O 204 SER cc_start: 0.4073 (OUTLIER) cc_final: 0.3639 (m) REVERT: O 530 LYS cc_start: 0.8483 (mmmt) cc_final: 0.8142 (mmmt) REVERT: P 184 PHE cc_start: 0.4852 (OUTLIER) cc_final: 0.4170 (t80) REVERT: P 202 ILE cc_start: 0.5724 (mp) cc_final: 0.5310 (mm) REVERT: P 379 ASN cc_start: 0.8092 (t0) cc_final: 0.7848 (t0) REVERT: P 474 ASN cc_start: 0.6110 (t0) cc_final: 0.5776 (t0) REVERT: P 502 ASP cc_start: 0.7747 (OUTLIER) cc_final: 0.7470 (m-30) REVERT: P 567 MET cc_start: 0.6197 (tpt) cc_final: 0.5931 (tpt) REVERT: Q 94 ASN cc_start: 0.7669 (OUTLIER) cc_final: 0.7091 (p0) REVERT: Q 420 MET cc_start: 0.7154 (OUTLIER) cc_final: 0.6746 (mtm) REVERT: R 91 SER cc_start: 0.8338 (t) cc_final: 0.7898 (p) REVERT: R 240 LYS cc_start: 0.5726 (mmtm) cc_final: 0.5251 (mmtt) REVERT: R 280 LYS cc_start: 0.6367 (OUTLIER) cc_final: 0.5779 (ptmt) REVERT: R 342 LYS cc_start: 0.7686 (mptp) cc_final: 0.6884 (ttpt) REVERT: R 413 MET cc_start: 0.7656 (mtm) cc_final: 0.7330 (mtp) REVERT: R 459 ILE cc_start: 0.5258 (OUTLIER) cc_final: 0.5043 (tt) REVERT: R 486 PHE cc_start: 0.4627 (OUTLIER) cc_final: 0.4164 (t80) REVERT: R 520 PRO cc_start: 0.5704 (Cg_exo) cc_final: 0.5477 (Cg_endo) REVERT: R 549 LEU cc_start: 0.6758 (OUTLIER) cc_final: 0.6428 (pp) REVERT: R 629 GLN cc_start: 0.5569 (OUTLIER) cc_final: 0.4919 (pm20) outliers start: 715 outliers final: 550 residues processed: 1900 average time/residue: 0.7936 time to fit residues: 2651.8703 Evaluate side-chains 1839 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 589 poor density : 1250 time to evaluate : 7.658 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 70 LEU Chi-restraints excluded: chain A residue 112 ASN Chi-restraints excluded: chain A residue 155 ASN Chi-restraints excluded: chain A residue 170 ASP Chi-restraints excluded: chain A residue 202 ILE Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 287 LEU Chi-restraints excluded: chain A residue 288 ASN Chi-restraints excluded: chain A residue 295 ASN Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 321 ASN Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 334 ILE Chi-restraints excluded: chain A residue 366 THR Chi-restraints excluded: chain A residue 370 SER Chi-restraints excluded: chain A residue 399 VAL Chi-restraints excluded: chain A residue 422 PHE Chi-restraints excluded: chain A residue 452 MET Chi-restraints excluded: chain A residue 457 VAL Chi-restraints excluded: chain A residue 459 ILE Chi-restraints excluded: chain A residue 480 ILE Chi-restraints excluded: chain A residue 484 ILE Chi-restraints excluded: chain A residue 489 GLU Chi-restraints excluded: chain A residue 499 ILE Chi-restraints excluded: chain A residue 502 ASP Chi-restraints excluded: chain A residue 513 THR Chi-restraints excluded: chain A residue 522 ASP Chi-restraints excluded: chain A residue 525 TRP Chi-restraints excluded: chain A residue 598 VAL Chi-restraints excluded: chain A residue 638 THR Chi-restraints excluded: chain A residue 644 LYS Chi-restraints excluded: chain A residue 670 THR Chi-restraints excluded: chain A residue 683 LEU Chi-restraints excluded: chain A residue 693 VAL Chi-restraints excluded: chain B residue 71 LEU Chi-restraints excluded: chain B residue 75 LEU Chi-restraints excluded: chain B residue 157 LEU Chi-restraints excluded: chain B residue 159 LEU Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain B residue 203 THR Chi-restraints excluded: chain B residue 205 VAL Chi-restraints excluded: chain B residue 235 VAL Chi-restraints excluded: chain B residue 242 THR Chi-restraints excluded: chain B residue 246 VAL Chi-restraints excluded: chain B residue 249 ASN Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 316 ILE Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain B residue 330 ASP Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 353 THR Chi-restraints excluded: chain B residue 355 THR Chi-restraints excluded: chain B residue 360 SER Chi-restraints excluded: chain B residue 418 THR Chi-restraints excluded: chain B residue 430 PHE Chi-restraints excluded: chain B residue 459 ILE Chi-restraints excluded: chain B residue 475 ASN Chi-restraints excluded: chain B residue 494 ILE Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 578 LEU Chi-restraints excluded: chain B residue 594 VAL Chi-restraints excluded: chain B residue 596 THR Chi-restraints excluded: chain B residue 626 ASP Chi-restraints excluded: chain B residue 640 ASP Chi-restraints excluded: chain B residue 694 ASN Chi-restraints excluded: chain B residue 696 VAL Chi-restraints excluded: chain C residue 70 LEU Chi-restraints excluded: chain C residue 84 ILE Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 167 PHE Chi-restraints excluded: chain C residue 170 ASP Chi-restraints excluded: chain C residue 188 LEU Chi-restraints excluded: chain C residue 263 SER Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 316 ILE Chi-restraints excluded: chain C residue 334 ILE Chi-restraints excluded: chain C residue 346 VAL Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 373 VAL Chi-restraints excluded: chain C residue 375 ASN Chi-restraints excluded: chain C residue 399 VAL Chi-restraints excluded: chain C residue 422 PHE Chi-restraints excluded: chain C residue 445 THR Chi-restraints excluded: chain C residue 452 MET Chi-restraints excluded: chain C residue 454 THR Chi-restraints excluded: chain C residue 457 VAL Chi-restraints excluded: chain C residue 484 ILE Chi-restraints excluded: chain C residue 489 GLU Chi-restraints excluded: chain C residue 513 THR Chi-restraints excluded: chain C residue 543 ASP Chi-restraints excluded: chain C residue 598 VAL Chi-restraints excluded: chain C residue 617 TYR Chi-restraints excluded: chain C residue 624 HIS Chi-restraints excluded: chain C residue 643 LEU Chi-restraints excluded: chain C residue 667 THR Chi-restraints excluded: chain C residue 670 THR Chi-restraints excluded: chain C residue 693 VAL Chi-restraints excluded: chain C residue 701 VAL Chi-restraints excluded: chain D residue 80 ASN Chi-restraints excluded: chain D residue 205 VAL Chi-restraints excluded: chain D residue 224 VAL Chi-restraints excluded: chain D residue 242 THR Chi-restraints excluded: chain D residue 287 LEU Chi-restraints excluded: chain D residue 292 VAL Chi-restraints excluded: chain D residue 295 ASN Chi-restraints excluded: chain D residue 312 VAL Chi-restraints excluded: chain D residue 329 ILE Chi-restraints excluded: chain D residue 330 ASP Chi-restraints excluded: chain D residue 334 ILE Chi-restraints excluded: chain D residue 338 VAL Chi-restraints excluded: chain D residue 346 VAL Chi-restraints excluded: chain D residue 366 THR Chi-restraints excluded: chain D residue 371 ILE Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 385 THR Chi-restraints excluded: chain D residue 395 THR Chi-restraints excluded: chain D residue 396 ILE Chi-restraints excluded: chain D residue 418 THR Chi-restraints excluded: chain D residue 430 PHE Chi-restraints excluded: chain D residue 443 THR Chi-restraints excluded: chain D residue 459 ILE Chi-restraints excluded: chain D residue 475 ASN Chi-restraints excluded: chain D residue 486 PHE Chi-restraints excluded: chain D residue 494 ILE Chi-restraints excluded: chain D residue 512 VAL Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 576 TYR Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 594 VAL Chi-restraints excluded: chain D residue 597 LEU Chi-restraints excluded: chain D residue 626 ASP Chi-restraints excluded: chain D residue 693 VAL Chi-restraints excluded: chain D residue 694 ASN Chi-restraints excluded: chain D residue 699 LEU Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 117 MET Chi-restraints excluded: chain E residue 170 ASP Chi-restraints excluded: chain E residue 173 VAL Chi-restraints excluded: chain E residue 198 THR Chi-restraints excluded: chain E residue 224 VAL Chi-restraints excluded: chain E residue 230 LYS Chi-restraints excluded: chain E residue 313 VAL Chi-restraints excluded: chain E residue 321 ASN Chi-restraints excluded: chain E residue 334 ILE Chi-restraints excluded: chain E residue 376 LEU Chi-restraints excluded: chain E residue 399 VAL Chi-restraints excluded: chain E residue 459 ILE Chi-restraints excluded: chain E residue 489 GLU Chi-restraints excluded: chain E residue 499 ILE Chi-restraints excluded: chain E residue 582 LEU Chi-restraints excluded: chain E residue 594 VAL Chi-restraints excluded: chain E residue 598 VAL Chi-restraints excluded: chain E residue 602 THR Chi-restraints excluded: chain E residue 635 ILE Chi-restraints excluded: chain E residue 638 THR Chi-restraints excluded: chain E residue 643 LEU Chi-restraints excluded: chain E residue 667 THR Chi-restraints excluded: chain E residue 670 THR Chi-restraints excluded: chain E residue 683 LEU Chi-restraints excluded: chain E residue 693 VAL Chi-restraints excluded: chain F residue 71 LEU Chi-restraints excluded: chain F residue 94 ASN Chi-restraints excluded: chain F residue 133 THR Chi-restraints excluded: chain F residue 169 ASN Chi-restraints excluded: chain F residue 178 ASP Chi-restraints excluded: chain F residue 222 GLU Chi-restraints excluded: chain F residue 239 GLU Chi-restraints excluded: chain F residue 242 THR Chi-restraints excluded: chain F residue 249 ASN Chi-restraints excluded: chain F residue 292 VAL Chi-restraints excluded: chain F residue 312 VAL Chi-restraints excluded: chain F residue 316 ILE Chi-restraints excluded: chain F residue 329 ILE Chi-restraints excluded: chain F residue 330 ASP Chi-restraints excluded: chain F residue 338 VAL Chi-restraints excluded: chain F residue 353 THR Chi-restraints excluded: chain F residue 360 SER Chi-restraints excluded: chain F residue 369 SER Chi-restraints excluded: chain F residue 407 SER Chi-restraints excluded: chain F residue 418 THR Chi-restraints excluded: chain F residue 425 LEU Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain F residue 459 ILE Chi-restraints excluded: chain F residue 475 ASN Chi-restraints excluded: chain F residue 486 PHE Chi-restraints excluded: chain F residue 494 ILE Chi-restraints excluded: chain F residue 512 VAL Chi-restraints excluded: chain F residue 522 ASP Chi-restraints excluded: chain F residue 573 ASP Chi-restraints excluded: chain F residue 576 TYR Chi-restraints excluded: chain F residue 578 LEU Chi-restraints excluded: chain F residue 594 VAL Chi-restraints excluded: chain F residue 596 THR Chi-restraints excluded: chain F residue 626 ASP Chi-restraints excluded: chain F residue 629 GLN Chi-restraints excluded: chain F residue 638 THR Chi-restraints excluded: chain F residue 653 VAL Chi-restraints excluded: chain G residue 70 LEU Chi-restraints excluded: chain G residue 170 ASP Chi-restraints excluded: chain G residue 173 VAL Chi-restraints excluded: chain G residue 188 LEU Chi-restraints excluded: chain G residue 192 ASN Chi-restraints excluded: chain G residue 227 LEU Chi-restraints excluded: chain G residue 240 LYS Chi-restraints excluded: chain G residue 274 ASP Chi-restraints excluded: chain G residue 287 LEU Chi-restraints excluded: chain G residue 299 ILE Chi-restraints excluded: chain G residue 309 SER Chi-restraints excluded: chain G residue 324 VAL Chi-restraints excluded: chain G residue 334 ILE Chi-restraints excluded: chain G residue 366 THR Chi-restraints excluded: chain G residue 373 VAL Chi-restraints excluded: chain G residue 422 PHE Chi-restraints excluded: chain G residue 431 HIS Chi-restraints excluded: chain G residue 452 MET Chi-restraints excluded: chain G residue 457 VAL Chi-restraints excluded: chain G residue 522 ASP Chi-restraints excluded: chain G residue 527 ILE Chi-restraints excluded: chain G residue 571 LEU Chi-restraints excluded: chain G residue 596 THR Chi-restraints excluded: chain G residue 598 VAL Chi-restraints excluded: chain G residue 667 THR Chi-restraints excluded: chain G residue 670 THR Chi-restraints excluded: chain G residue 680 ASP Chi-restraints excluded: chain G residue 693 VAL Chi-restraints excluded: chain G residue 698 ILE Chi-restraints excluded: chain H residue 75 LEU Chi-restraints excluded: chain H residue 91 SER Chi-restraints excluded: chain H residue 153 MET Chi-restraints excluded: chain H residue 198 THR Chi-restraints excluded: chain H residue 203 THR Chi-restraints excluded: chain H residue 271 GLN Chi-restraints excluded: chain H residue 287 LEU Chi-restraints excluded: chain H residue 292 VAL Chi-restraints excluded: chain H residue 295 ASN Chi-restraints excluded: chain H residue 316 ILE Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 338 VAL Chi-restraints excluded: chain H residue 425 LEU Chi-restraints excluded: chain H residue 443 THR Chi-restraints excluded: chain H residue 475 ASN Chi-restraints excluded: chain H residue 486 PHE Chi-restraints excluded: chain H residue 494 ILE Chi-restraints excluded: chain H residue 517 THR Chi-restraints excluded: chain H residue 522 ASP Chi-restraints excluded: chain H residue 545 ILE Chi-restraints excluded: chain H residue 578 LEU Chi-restraints excluded: chain H residue 594 VAL Chi-restraints excluded: chain H residue 597 LEU Chi-restraints excluded: chain H residue 639 VAL Chi-restraints excluded: chain H residue 653 VAL Chi-restraints excluded: chain H residue 680 ASP Chi-restraints excluded: chain I residue 70 LEU Chi-restraints excluded: chain I residue 112 ASN Chi-restraints excluded: chain I residue 146 MET Chi-restraints excluded: chain I residue 160 VAL Chi-restraints excluded: chain I residue 169 ASN Chi-restraints excluded: chain I residue 170 ASP Chi-restraints excluded: chain I residue 198 THR Chi-restraints excluded: chain I residue 287 LEU Chi-restraints excluded: chain I residue 292 VAL Chi-restraints excluded: chain I residue 299 ILE Chi-restraints excluded: chain I residue 334 ILE Chi-restraints excluded: chain I residue 348 SER Chi-restraints excluded: chain I residue 370 SER Chi-restraints excluded: chain I residue 375 ASN Chi-restraints excluded: chain I residue 399 VAL Chi-restraints excluded: chain I residue 422 PHE Chi-restraints excluded: chain I residue 436 ASN Chi-restraints excluded: chain I residue 452 MET Chi-restraints excluded: chain I residue 474 ASN Chi-restraints excluded: chain I residue 502 ASP Chi-restraints excluded: chain I residue 513 THR Chi-restraints excluded: chain I residue 525 TRP Chi-restraints excluded: chain I residue 544 ILE Chi-restraints excluded: chain I residue 555 THR Chi-restraints excluded: chain I residue 576 TYR Chi-restraints excluded: chain I residue 594 VAL Chi-restraints excluded: chain I residue 596 THR Chi-restraints excluded: chain I residue 598 VAL Chi-restraints excluded: chain I residue 602 THR Chi-restraints excluded: chain I residue 617 TYR Chi-restraints excluded: chain I residue 638 THR Chi-restraints excluded: chain I residue 670 THR Chi-restraints excluded: chain I residue 672 SER Chi-restraints excluded: chain I residue 683 LEU Chi-restraints excluded: chain I residue 693 VAL Chi-restraints excluded: chain I residue 698 ILE Chi-restraints excluded: chain J residue 70 LEU Chi-restraints excluded: chain J residue 80 ASN Chi-restraints excluded: chain J residue 159 LEU Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 235 VAL Chi-restraints excluded: chain J residue 240 LYS Chi-restraints excluded: chain J residue 249 ASN Chi-restraints excluded: chain J residue 292 VAL Chi-restraints excluded: chain J residue 307 VAL Chi-restraints excluded: chain J residue 312 VAL Chi-restraints excluded: chain J residue 316 ILE Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 334 ILE Chi-restraints excluded: chain J residue 338 VAL Chi-restraints excluded: chain J residue 355 THR Chi-restraints excluded: chain J residue 360 SER Chi-restraints excluded: chain J residue 369 SER Chi-restraints excluded: chain J residue 387 LEU Chi-restraints excluded: chain J residue 418 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 462 GLU Chi-restraints excluded: chain J residue 475 ASN Chi-restraints excluded: chain J residue 480 ILE Chi-restraints excluded: chain J residue 484 ILE Chi-restraints excluded: chain J residue 486 PHE Chi-restraints excluded: chain J residue 494 ILE Chi-restraints excluded: chain J residue 512 VAL Chi-restraints excluded: chain J residue 568 VAL Chi-restraints excluded: chain J residue 578 LEU Chi-restraints excluded: chain J residue 585 TYR Chi-restraints excluded: chain J residue 594 VAL Chi-restraints excluded: chain J residue 598 VAL Chi-restraints excluded: chain J residue 639 VAL Chi-restraints excluded: chain J residue 653 VAL Chi-restraints excluded: chain J residue 655 ASP Chi-restraints excluded: chain K residue 113 GLU Chi-restraints excluded: chain K residue 161 VAL Chi-restraints excluded: chain K residue 165 THR Chi-restraints excluded: chain K residue 173 VAL Chi-restraints excluded: chain K residue 198 THR Chi-restraints excluded: chain K residue 212 ILE Chi-restraints excluded: chain K residue 269 VAL Chi-restraints excluded: chain K residue 288 ASN Chi-restraints excluded: chain K residue 290 ASN Chi-restraints excluded: chain K residue 314 ASP Chi-restraints excluded: chain K residue 387 LEU Chi-restraints excluded: chain K residue 399 VAL Chi-restraints excluded: chain K residue 445 THR Chi-restraints excluded: chain K residue 452 MET Chi-restraints excluded: chain K residue 459 ILE Chi-restraints excluded: chain K residue 476 LEU Chi-restraints excluded: chain K residue 478 THR Chi-restraints excluded: chain K residue 513 THR Chi-restraints excluded: chain K residue 525 TRP Chi-restraints excluded: chain K residue 594 VAL Chi-restraints excluded: chain K residue 596 THR Chi-restraints excluded: chain K residue 598 VAL Chi-restraints excluded: chain K residue 617 TYR Chi-restraints excluded: chain K residue 639 VAL Chi-restraints excluded: chain K residue 643 LEU Chi-restraints excluded: chain K residue 648 THR Chi-restraints excluded: chain K residue 667 THR Chi-restraints excluded: chain K residue 670 THR Chi-restraints excluded: chain K residue 693 VAL Chi-restraints excluded: chain K residue 695 ASP Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 168 ASP Chi-restraints excluded: chain L residue 198 THR Chi-restraints excluded: chain L residue 203 THR Chi-restraints excluded: chain L residue 240 LYS Chi-restraints excluded: chain L residue 246 VAL Chi-restraints excluded: chain L residue 256 VAL Chi-restraints excluded: chain L residue 295 ASN Chi-restraints excluded: chain L residue 316 ILE Chi-restraints excluded: chain L residue 329 ILE Chi-restraints excluded: chain L residue 338 VAL Chi-restraints excluded: chain L residue 344 VAL Chi-restraints excluded: chain L residue 360 SER Chi-restraints excluded: chain L residue 418 THR Chi-restraints excluded: chain L residue 450 GLN Chi-restraints excluded: chain L residue 475 ASN Chi-restraints excluded: chain L residue 486 PHE Chi-restraints excluded: chain L residue 494 ILE Chi-restraints excluded: chain L residue 499 ILE Chi-restraints excluded: chain L residue 512 VAL Chi-restraints excluded: chain L residue 573 ASP Chi-restraints excluded: chain L residue 576 TYR Chi-restraints excluded: chain L residue 578 LEU Chi-restraints excluded: chain L residue 594 VAL Chi-restraints excluded: chain L residue 596 THR Chi-restraints excluded: chain L residue 626 ASP Chi-restraints excluded: chain L residue 653 VAL Chi-restraints excluded: chain M residue 82 LYS Chi-restraints excluded: chain M residue 84 ILE Chi-restraints excluded: chain M residue 166 VAL Chi-restraints excluded: chain M residue 170 ASP Chi-restraints excluded: chain M residue 188 LEU Chi-restraints excluded: chain M residue 198 THR Chi-restraints excluded: chain M residue 201 SER Chi-restraints excluded: chain M residue 204 SER Chi-restraints excluded: chain M residue 252 ASP Chi-restraints excluded: chain M residue 274 ASP Chi-restraints excluded: chain M residue 288 ASN Chi-restraints excluded: chain M residue 290 ASN Chi-restraints excluded: chain M residue 299 ILE Chi-restraints excluded: chain M residue 309 SER Chi-restraints excluded: chain M residue 353 THR Chi-restraints excluded: chain M residue 375 ASN Chi-restraints excluded: chain M residue 396 ILE Chi-restraints excluded: chain M residue 422 PHE Chi-restraints excluded: chain M residue 445 THR Chi-restraints excluded: chain M residue 457 VAL Chi-restraints excluded: chain M residue 459 ILE Chi-restraints excluded: chain M residue 502 ASP Chi-restraints excluded: chain M residue 512 VAL Chi-restraints excluded: chain M residue 522 ASP Chi-restraints excluded: chain M residue 525 TRP Chi-restraints excluded: chain M residue 594 VAL Chi-restraints excluded: chain M residue 596 THR Chi-restraints excluded: chain M residue 598 VAL Chi-restraints excluded: chain M residue 602 THR Chi-restraints excluded: chain M residue 624 HIS Chi-restraints excluded: chain M residue 638 THR Chi-restraints excluded: chain M residue 639 VAL Chi-restraints excluded: chain M residue 667 THR Chi-restraints excluded: chain M residue 670 THR Chi-restraints excluded: chain M residue 680 ASP Chi-restraints excluded: chain M residue 681 LEU Chi-restraints excluded: chain M residue 683 LEU Chi-restraints excluded: chain M residue 693 VAL Chi-restraints excluded: chain N residue 55 LEU Chi-restraints excluded: chain N residue 80 ASN Chi-restraints excluded: chain N residue 184 PHE Chi-restraints excluded: chain N residue 203 THR Chi-restraints excluded: chain N residue 292 VAL Chi-restraints excluded: chain N residue 312 VAL Chi-restraints excluded: chain N residue 329 ILE Chi-restraints excluded: chain N residue 330 ASP Chi-restraints excluded: chain N residue 334 ILE Chi-restraints excluded: chain N residue 346 VAL Chi-restraints excluded: chain N residue 360 SER Chi-restraints excluded: chain N residue 373 VAL Chi-restraints excluded: chain N residue 385 THR Chi-restraints excluded: chain N residue 387 LEU Chi-restraints excluded: chain N residue 418 THR Chi-restraints excluded: chain N residue 445 THR Chi-restraints excluded: chain N residue 454 THR Chi-restraints excluded: chain N residue 475 ASN Chi-restraints excluded: chain N residue 486 PHE Chi-restraints excluded: chain N residue 512 VAL Chi-restraints excluded: chain N residue 553 ASN Chi-restraints excluded: chain N residue 576 TYR Chi-restraints excluded: chain N residue 578 LEU Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain N residue 597 LEU Chi-restraints excluded: chain N residue 626 ASP Chi-restraints excluded: chain N residue 627 SER Chi-restraints excluded: chain N residue 639 VAL Chi-restraints excluded: chain N residue 672 SER Chi-restraints excluded: chain N residue 685 PHE Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 70 LEU Chi-restraints excluded: chain O residue 170 ASP Chi-restraints excluded: chain O residue 198 THR Chi-restraints excluded: chain O residue 204 SER Chi-restraints excluded: chain O residue 224 VAL Chi-restraints excluded: chain O residue 256 VAL Chi-restraints excluded: chain O residue 288 ASN Chi-restraints excluded: chain O residue 303 SER Chi-restraints excluded: chain O residue 309 SER Chi-restraints excluded: chain O residue 366 THR Chi-restraints excluded: chain O residue 399 VAL Chi-restraints excluded: chain O residue 459 ILE Chi-restraints excluded: chain O residue 480 ILE Chi-restraints excluded: chain O residue 484 ILE Chi-restraints excluded: chain O residue 499 ILE Chi-restraints excluded: chain O residue 512 VAL Chi-restraints excluded: chain O residue 513 THR Chi-restraints excluded: chain O residue 525 TRP Chi-restraints excluded: chain O residue 588 ASN Chi-restraints excluded: chain O residue 594 VAL Chi-restraints excluded: chain O residue 596 THR Chi-restraints excluded: chain O residue 598 VAL Chi-restraints excluded: chain O residue 602 THR Chi-restraints excluded: chain O residue 615 LEU Chi-restraints excluded: chain O residue 639 VAL Chi-restraints excluded: chain O residue 667 THR Chi-restraints excluded: chain O residue 670 THR Chi-restraints excluded: chain O residue 683 LEU Chi-restraints excluded: chain O residue 693 VAL Chi-restraints excluded: chain P residue 69 SER Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 122 SER Chi-restraints excluded: chain P residue 184 PHE Chi-restraints excluded: chain P residue 198 THR Chi-restraints excluded: chain P residue 203 THR Chi-restraints excluded: chain P residue 228 LEU Chi-restraints excluded: chain P residue 235 VAL Chi-restraints excluded: chain P residue 240 LYS Chi-restraints excluded: chain P residue 242 THR Chi-restraints excluded: chain P residue 249 ASN Chi-restraints excluded: chain P residue 256 VAL Chi-restraints excluded: chain P residue 307 VAL Chi-restraints excluded: chain P residue 312 VAL Chi-restraints excluded: chain P residue 329 ILE Chi-restraints excluded: chain P residue 330 ASP Chi-restraints excluded: chain P residue 338 VAL Chi-restraints excluded: chain P residue 366 THR Chi-restraints excluded: chain P residue 373 VAL Chi-restraints excluded: chain P residue 418 THR Chi-restraints excluded: chain P residue 454 THR Chi-restraints excluded: chain P residue 475 ASN Chi-restraints excluded: chain P residue 494 ILE Chi-restraints excluded: chain P residue 502 ASP Chi-restraints excluded: chain P residue 549 LEU Chi-restraints excluded: chain P residue 578 LEU Chi-restraints excluded: chain P residue 594 VAL Chi-restraints excluded: chain P residue 596 THR Chi-restraints excluded: chain P residue 597 LEU Chi-restraints excluded: chain P residue 607 GLU Chi-restraints excluded: chain P residue 626 ASP Chi-restraints excluded: chain P residue 639 VAL Chi-restraints excluded: chain P residue 696 VAL Chi-restraints excluded: chain Q residue 84 ILE Chi-restraints excluded: chain Q residue 94 ASN Chi-restraints excluded: chain Q residue 170 ASP Chi-restraints excluded: chain Q residue 173 VAL Chi-restraints excluded: chain Q residue 198 THR Chi-restraints excluded: chain Q residue 201 SER Chi-restraints excluded: chain Q residue 203 THR Chi-restraints excluded: chain Q residue 204 SER Chi-restraints excluded: chain Q residue 224 VAL Chi-restraints excluded: chain Q residue 250 LEU Chi-restraints excluded: chain Q residue 288 ASN Chi-restraints excluded: chain Q residue 314 ASP Chi-restraints excluded: chain Q residue 324 VAL Chi-restraints excluded: chain Q residue 346 VAL Chi-restraints excluded: chain Q residue 347 THR Chi-restraints excluded: chain Q residue 348 SER Chi-restraints excluded: chain Q residue 366 THR Chi-restraints excluded: chain Q residue 420 MET Chi-restraints excluded: chain Q residue 445 THR Chi-restraints excluded: chain Q residue 459 ILE Chi-restraints excluded: chain Q residue 512 VAL Chi-restraints excluded: chain Q residue 525 TRP Chi-restraints excluded: chain Q residue 543 ASP Chi-restraints excluded: chain Q residue 565 LEU Chi-restraints excluded: chain Q residue 582 LEU Chi-restraints excluded: chain Q residue 591 HIS Chi-restraints excluded: chain Q residue 594 VAL Chi-restraints excluded: chain Q residue 598 VAL Chi-restraints excluded: chain Q residue 602 THR Chi-restraints excluded: chain Q residue 635 ILE Chi-restraints excluded: chain Q residue 638 THR Chi-restraints excluded: chain Q residue 667 THR Chi-restraints excluded: chain Q residue 670 THR Chi-restraints excluded: chain Q residue 683 LEU Chi-restraints excluded: chain Q residue 693 VAL Chi-restraints excluded: chain Q residue 701 VAL Chi-restraints excluded: chain R residue 60 VAL Chi-restraints excluded: chain R residue 81 MET Chi-restraints excluded: chain R residue 122 SER Chi-restraints excluded: chain R residue 154 ILE Chi-restraints excluded: chain R residue 184 PHE Chi-restraints excluded: chain R residue 198 THR Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 227 LEU Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain R residue 239 GLU Chi-restraints excluded: chain R residue 249 ASN Chi-restraints excluded: chain R residue 250 LEU Chi-restraints excluded: chain R residue 260 VAL Chi-restraints excluded: chain R residue 280 LYS Chi-restraints excluded: chain R residue 312 VAL Chi-restraints excluded: chain R residue 316 ILE Chi-restraints excluded: chain R residue 317 ILE Chi-restraints excluded: chain R residue 329 ILE Chi-restraints excluded: chain R residue 330 ASP Chi-restraints excluded: chain R residue 338 VAL Chi-restraints excluded: chain R residue 346 VAL Chi-restraints excluded: chain R residue 353 THR Chi-restraints excluded: chain R residue 366 THR Chi-restraints excluded: chain R residue 373 VAL Chi-restraints excluded: chain R residue 459 ILE Chi-restraints excluded: chain R residue 475 ASN Chi-restraints excluded: chain R residue 486 PHE Chi-restraints excluded: chain R residue 494 ILE Chi-restraints excluded: chain R residue 512 VAL Chi-restraints excluded: chain R residue 549 LEU Chi-restraints excluded: chain R residue 576 TYR Chi-restraints excluded: chain R residue 578 LEU Chi-restraints excluded: chain R residue 596 THR Chi-restraints excluded: chain R residue 626 ASP Chi-restraints excluded: chain R residue 629 GLN Chi-restraints excluded: chain R residue 640 ASP Chi-restraints excluded: chain R residue 690 ASP Chi-restraints excluded: chain R residue 699 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1152 random chunks: chunk 1074 optimal weight: 9.9990 chunk 125 optimal weight: 5.9990 chunk 635 optimal weight: 0.6980 chunk 813 optimal weight: 5.9990 chunk 630 optimal weight: 7.9990 chunk 938 optimal weight: 3.9990 chunk 622 optimal weight: 9.9990 chunk 1110 optimal weight: 7.9990 chunk 694 optimal weight: 2.9990 chunk 676 optimal weight: 0.0070 chunk 512 optimal weight: 10.0000 overall best weight: 2.7404 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 251 ASN ** A 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 450 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 358 GLN ** F 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 524 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 431 HIS ** K 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 327 ASN K 412 ASN K 440 ASN L 284 ASN L 474 ASN ** M 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 336 HIS M 529 GLN ** O 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 529 GLN ** P 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 229 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 284 ASN ** Q 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6775 moved from start: 0.6541 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 93420 Z= 0.229 Angle : 0.615 13.698 127602 Z= 0.309 Chirality : 0.047 0.234 14148 Planarity : 0.005 0.062 16596 Dihedral : 7.880 126.070 13634 Min Nonbonded Distance : 2.051 Molprobity Statistics. All-atom Clashscore : 13.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.21 % Favored : 93.79 % Rotamer: Outliers : 6.71 % Allowed : 25.44 % Favored : 67.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.06 (0.08), residues: 11646 helix: 0.39 (0.09), residues: 3564 sheet: -0.52 (0.13), residues: 1620 loop : -1.41 (0.08), residues: 6462 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP K 590 HIS 0.006 0.001 HIS H 73 PHE 0.022 0.002 PHE J 685 TYR 0.028 0.002 TYR L 687 ARG 0.007 0.000 ARG O 359 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1941 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 653 poor density : 1288 time to evaluate : 7.710 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: A 489 GLU cc_start: 0.5621 (OUTLIER) cc_final: 0.5253 (tm-30) REVERT: B 71 LEU cc_start: 0.5916 (OUTLIER) cc_final: 0.5679 (tp) REVERT: B 157 LEU cc_start: 0.7318 (OUTLIER) cc_final: 0.6826 (mt) REVERT: B 450 GLN cc_start: 0.6560 (tt0) cc_final: 0.6279 (tt0) REVERT: B 502 ASP cc_start: 0.8271 (m-30) cc_final: 0.8061 (m-30) REVERT: C 157 LEU cc_start: 0.8052 (mp) cc_final: 0.7845 (mt) REVERT: C 167 PHE cc_start: 0.6505 (m-80) cc_final: 0.6101 (m-80) REVERT: C 299 ILE cc_start: 0.7695 (OUTLIER) cc_final: 0.7271 (tp) REVERT: C 399 VAL cc_start: 0.7913 (OUTLIER) cc_final: 0.7575 (m) REVERT: C 408 ARG cc_start: 0.6783 (ttt-90) cc_final: 0.6417 (mmt180) REVERT: C 453 MET cc_start: 0.5592 (mtt) cc_final: 0.5193 (mtt) REVERT: D 153 MET cc_start: 0.8205 (ttp) cc_final: 0.7920 (ttm) REVERT: D 342 LYS cc_start: 0.8103 (mptp) cc_final: 0.6889 (ttpt) REVERT: D 432 ARG cc_start: 0.4150 (ptp90) cc_final: 0.2924 (tmt170) REVERT: D 443 THR cc_start: 0.8446 (OUTLIER) cc_final: 0.8181 (m) REVERT: D 486 PHE cc_start: 0.6043 (OUTLIER) cc_final: 0.4791 (t80) REVERT: D 492 ILE cc_start: 0.7905 (mt) cc_final: 0.7626 (mt) REVERT: D 540 LEU cc_start: 0.4953 (OUTLIER) cc_final: 0.4629 (mm) REVERT: D 554 GLN cc_start: 0.7274 (tm-30) cc_final: 0.6862 (tp40) REVERT: D 567 MET cc_start: 0.5074 (tpt) cc_final: 0.4732 (tpt) REVERT: E 112 ASN cc_start: 0.8318 (OUTLIER) cc_final: 0.8107 (p0) REVERT: E 332 GLU cc_start: 0.6049 (mm-30) cc_final: 0.5329 (tm-30) REVERT: E 362 ILE cc_start: 0.8251 (mp) cc_final: 0.7895 (mt) REVERT: E 453 MET cc_start: 0.5632 (ttm) cc_final: 0.5305 (mtt) REVERT: E 489 GLU cc_start: 0.5129 (OUTLIER) cc_final: 0.4085 (tm-30) REVERT: E 523 GLN cc_start: 0.7671 (mt0) cc_final: 0.6310 (mp-120) REVERT: E 552 MET cc_start: 0.7573 (tpp) cc_final: 0.6811 (mtp) REVERT: E 698 ILE cc_start: 0.4555 (mt) cc_final: 0.4303 (mt) REVERT: F 91 SER cc_start: 0.8212 (t) cc_final: 0.7642 (p) REVERT: F 169 ASN cc_start: 0.7817 (OUTLIER) cc_final: 0.5960 (t0) REVERT: F 239 GLU cc_start: 0.3981 (OUTLIER) cc_final: 0.2044 (tt0) REVERT: F 342 LYS cc_start: 0.7797 (mptp) cc_final: 0.6887 (ttpt) REVERT: F 677 ARG cc_start: 0.6506 (tpt170) cc_final: 0.5730 (mmm-85) REVERT: G 240 LYS cc_start: 0.5421 (OUTLIER) cc_final: 0.4778 (mtmm) REVERT: G 267 MET cc_start: 0.6519 (mmp) cc_final: 0.6191 (mmp) REVERT: G 413 MET cc_start: 0.6808 (tpt) cc_final: 0.6366 (tpt) REVERT: G 431 HIS cc_start: 0.6661 (OUTLIER) cc_final: 0.5423 (m-70) REVERT: G 552 MET cc_start: 0.6840 (tpt) cc_final: 0.6109 (tpt) REVERT: G 571 LEU cc_start: 0.5624 (OUTLIER) cc_final: 0.4762 (tt) REVERT: G 617 TYR cc_start: 0.5206 (t80) cc_final: 0.4795 (t80) REVERT: G 625 LEU cc_start: 0.7210 (tp) cc_final: 0.6871 (mt) REVERT: H 195 ARG cc_start: 0.6376 (ttt90) cc_final: 0.6107 (ttt90) REVERT: H 203 THR cc_start: 0.6727 (OUTLIER) cc_final: 0.6352 (p) REVERT: H 230 LYS cc_start: 0.5326 (mptt) cc_final: 0.5026 (mppt) REVERT: H 342 LYS cc_start: 0.8135 (mptp) cc_final: 0.7098 (tttt) REVERT: H 368 LEU cc_start: 0.7716 (mt) cc_final: 0.7260 (mm) REVERT: H 432 ARG cc_start: 0.4678 (ptp90) cc_final: 0.3431 (ttp80) REVERT: H 443 THR cc_start: 0.8084 (OUTLIER) cc_final: 0.7861 (m) REVERT: H 486 PHE cc_start: 0.6559 (OUTLIER) cc_final: 0.5292 (t80) REVERT: H 492 ILE cc_start: 0.8307 (OUTLIER) cc_final: 0.8070 (mp) REVERT: H 522 ASP cc_start: 0.7283 (OUTLIER) cc_final: 0.6297 (t70) REVERT: H 681 LEU cc_start: 0.6033 (OUTLIER) cc_final: 0.5566 (mp) REVERT: I 169 ASN cc_start: 0.6195 (OUTLIER) cc_final: 0.5283 (m-40) REVERT: I 230 LYS cc_start: 0.7576 (mmpt) cc_final: 0.6419 (mttt) REVERT: I 267 MET cc_start: 0.5803 (mmp) cc_final: 0.5395 (mmp) REVERT: I 474 ASN cc_start: 0.6353 (OUTLIER) cc_final: 0.6140 (m-40) REVERT: I 549 LEU cc_start: 0.3363 (OUTLIER) cc_final: 0.3106 (tp) REVERT: J 195 ARG cc_start: 0.6582 (ttt180) cc_final: 0.6294 (ttm170) REVERT: J 319 LYS cc_start: 0.5726 (mmtt) cc_final: 0.5212 (mmmt) REVERT: J 413 MET cc_start: 0.8318 (mtp) cc_final: 0.7951 (mtp) REVERT: J 610 ASP cc_start: 0.6881 (t0) cc_final: 0.6214 (t0) REVERT: J 696 VAL cc_start: 0.5499 (t) cc_final: 0.5246 (m) REVERT: K 113 GLU cc_start: 0.7442 (OUTLIER) cc_final: 0.6455 (mm-30) REVERT: K 184 PHE cc_start: 0.1979 (OUTLIER) cc_final: 0.1491 (m-10) REVERT: K 218 ILE cc_start: 0.5930 (mt) cc_final: 0.5714 (mp) REVERT: K 698 ILE cc_start: 0.5992 (mt) cc_final: 0.5662 (mt) REVERT: L 91 SER cc_start: 0.8004 (t) cc_final: 0.7366 (p) REVERT: L 216 GLN cc_start: 0.7154 (tp40) cc_final: 0.6463 (tt0) REVERT: L 342 LYS cc_start: 0.7905 (mptp) cc_final: 0.7485 (ttpt) REVERT: L 452 MET cc_start: 0.6790 (mtm) cc_final: 0.5595 (mmp) REVERT: L 637 ARG cc_start: 0.7031 (mmp80) cc_final: 0.6818 (mmp80) REVERT: M 267 MET cc_start: 0.6547 (mmt) cc_final: 0.6047 (mmt) REVERT: M 299 ILE cc_start: 0.7469 (OUTLIER) cc_final: 0.7090 (tp) REVERT: M 452 MET cc_start: 0.6253 (pmm) cc_final: 0.5989 (pmm) REVERT: M 453 MET cc_start: 0.5872 (ttm) cc_final: 0.5332 (mtt) REVERT: M 694 ASN cc_start: 0.7986 (t0) cc_final: 0.7289 (p0) REVERT: N 203 THR cc_start: 0.6750 (OUTLIER) cc_final: 0.6396 (p) REVERT: N 230 LYS cc_start: 0.5676 (mptt) cc_final: 0.5147 (mmtp) REVERT: N 342 LYS cc_start: 0.7947 (mptp) cc_final: 0.7172 (tttt) REVERT: N 398 ARG cc_start: 0.5385 (ptm160) cc_final: 0.5001 (ttm-80) REVERT: N 486 PHE cc_start: 0.5414 (OUTLIER) cc_final: 0.3557 (t80) REVERT: N 501 ARG cc_start: 0.8185 (OUTLIER) cc_final: 0.7138 (ttp80) REVERT: N 540 LEU cc_start: 0.5226 (OUTLIER) cc_final: 0.4948 (mm) REVERT: N 553 ASN cc_start: 0.8374 (OUTLIER) cc_final: 0.8096 (t0) REVERT: N 554 GLN cc_start: 0.7126 (tm-30) cc_final: 0.6694 (tp40) REVERT: N 590 TRP cc_start: 0.6794 (p-90) cc_final: 0.6553 (p-90) REVERT: O 58 ASP cc_start: 0.7729 (m-30) cc_final: 0.7312 (m-30) REVERT: O 102 MET cc_start: 0.8155 (mmm) cc_final: 0.7802 (mmt) REVERT: O 297 ARG cc_start: 0.6438 (mtp-110) cc_final: 0.6201 (mtp85) REVERT: O 530 LYS cc_start: 0.8440 (mmmt) cc_final: 0.8111 (mmmt) REVERT: P 184 PHE cc_start: 0.4991 (OUTLIER) cc_final: 0.4585 (t80) REVERT: P 195 ARG cc_start: 0.5994 (tpt170) cc_final: 0.5683 (tpt170) REVERT: P 202 ILE cc_start: 0.5429 (mp) cc_final: 0.4968 (mm) REVERT: P 377 VAL cc_start: 0.7687 (m) cc_final: 0.7381 (t) REVERT: P 379 ASN cc_start: 0.7982 (t0) cc_final: 0.7731 (t0) REVERT: P 474 ASN cc_start: 0.6386 (t0) cc_final: 0.5846 (t0) REVERT: P 486 PHE cc_start: 0.4416 (OUTLIER) cc_final: 0.3895 (t80) REVERT: P 502 ASP cc_start: 0.7709 (OUTLIER) cc_final: 0.7406 (m-30) REVERT: P 540 LEU cc_start: 0.4620 (OUTLIER) cc_final: 0.4369 (mm) REVERT: P 649 GLN cc_start: 0.7836 (OUTLIER) cc_final: 0.6274 (mm110) REVERT: Q 94 ASN cc_start: 0.7672 (OUTLIER) cc_final: 0.7036 (p0) REVERT: Q 362 ILE cc_start: 0.7936 (mp) cc_final: 0.7675 (mt) REVERT: Q 420 MET cc_start: 0.6961 (OUTLIER) cc_final: 0.6495 (mtm) REVERT: Q 522 ASP cc_start: 0.8572 (m-30) cc_final: 0.8353 (m-30) REVERT: Q 702 ASN cc_start: 0.6706 (m110) cc_final: 0.5268 (t0) REVERT: R 91 SER cc_start: 0.8349 (t) cc_final: 0.7902 (p) REVERT: R 240 LYS cc_start: 0.5729 (mmtm) cc_final: 0.5248 (mmtt) REVERT: R 280 LYS cc_start: 0.6306 (OUTLIER) cc_final: 0.5727 (ptmt) REVERT: R 342 LYS cc_start: 0.7602 (mptp) cc_final: 0.6823 (ttpt) REVERT: R 413 MET cc_start: 0.7514 (mtm) cc_final: 0.7228 (mtp) REVERT: R 451 LEU cc_start: 0.6959 (tt) cc_final: 0.5475 (mp) REVERT: R 486 PHE cc_start: 0.4630 (OUTLIER) cc_final: 0.4036 (t80) REVERT: R 520 PRO cc_start: 0.5651 (Cg_exo) cc_final: 0.5416 (Cg_endo) REVERT: R 549 LEU cc_start: 0.6892 (OUTLIER) cc_final: 0.6567 (pp) REVERT: R 629 GLN cc_start: 0.5279 (OUTLIER) cc_final: 0.4791 (pm20) outliers start: 653 outliers final: 517 residues processed: 1794 average time/residue: 0.7979 time to fit residues: 2508.7148 Evaluate side-chains 1801 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 560 poor density : 1241 time to evaluate : 7.942 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 70 LEU Chi-restraints excluded: chain A residue 112 ASN Chi-restraints excluded: chain A residue 170 ASP Chi-restraints excluded: chain A residue 202 ILE Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 238 VAL Chi-restraints excluded: chain A residue 287 LEU Chi-restraints excluded: chain A residue 288 ASN Chi-restraints excluded: chain A residue 292 VAL Chi-restraints excluded: chain A residue 314 ASP Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 355 THR Chi-restraints excluded: chain A residue 366 THR Chi-restraints excluded: chain A residue 399 VAL Chi-restraints excluded: chain A residue 422 PHE Chi-restraints excluded: chain A residue 452 MET Chi-restraints excluded: chain A residue 457 VAL Chi-restraints excluded: chain A residue 459 ILE Chi-restraints excluded: chain A residue 480 ILE Chi-restraints excluded: chain A residue 484 ILE Chi-restraints excluded: chain A residue 489 GLU Chi-restraints excluded: chain A residue 499 ILE Chi-restraints excluded: chain A residue 502 ASP Chi-restraints excluded: chain A residue 513 THR Chi-restraints excluded: chain A residue 525 TRP Chi-restraints excluded: chain A residue 598 VAL Chi-restraints excluded: chain A residue 638 THR Chi-restraints excluded: chain A residue 644 LYS Chi-restraints excluded: chain A residue 670 THR Chi-restraints excluded: chain A residue 683 LEU Chi-restraints excluded: chain A residue 693 VAL Chi-restraints excluded: chain B residue 71 LEU Chi-restraints excluded: chain B residue 157 LEU Chi-restraints excluded: chain B residue 159 LEU Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain B residue 203 THR Chi-restraints excluded: chain B residue 227 LEU Chi-restraints excluded: chain B residue 249 ASN Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 316 ILE Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain B residue 330 ASP Chi-restraints excluded: chain B residue 334 ILE Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 353 THR Chi-restraints excluded: chain B residue 360 SER Chi-restraints excluded: chain B residue 371 ILE Chi-restraints excluded: chain B residue 418 THR Chi-restraints excluded: chain B residue 430 PHE Chi-restraints excluded: chain B residue 459 ILE Chi-restraints excluded: chain B residue 475 ASN Chi-restraints excluded: chain B residue 494 ILE Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 568 VAL Chi-restraints excluded: chain B residue 578 LEU Chi-restraints excluded: chain B residue 594 VAL Chi-restraints excluded: chain B residue 596 THR Chi-restraints excluded: chain B residue 626 ASP Chi-restraints excluded: chain B residue 640 ASP Chi-restraints excluded: chain B residue 694 ASN Chi-restraints excluded: chain B residue 696 VAL Chi-restraints excluded: chain C residue 70 LEU Chi-restraints excluded: chain C residue 84 ILE Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 170 ASP Chi-restraints excluded: chain C residue 188 LEU Chi-restraints excluded: chain C residue 263 SER Chi-restraints excluded: chain C residue 292 VAL Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 316 ILE Chi-restraints excluded: chain C residue 346 VAL Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 373 VAL Chi-restraints excluded: chain C residue 375 ASN Chi-restraints excluded: chain C residue 399 VAL Chi-restraints excluded: chain C residue 420 MET Chi-restraints excluded: chain C residue 422 PHE Chi-restraints excluded: chain C residue 445 THR Chi-restraints excluded: chain C residue 452 MET Chi-restraints excluded: chain C residue 457 VAL Chi-restraints excluded: chain C residue 484 ILE Chi-restraints excluded: chain C residue 513 THR Chi-restraints excluded: chain C residue 624 HIS Chi-restraints excluded: chain C residue 643 LEU Chi-restraints excluded: chain C residue 667 THR Chi-restraints excluded: chain C residue 670 THR Chi-restraints excluded: chain C residue 680 ASP Chi-restraints excluded: chain C residue 693 VAL Chi-restraints excluded: chain D residue 71 LEU Chi-restraints excluded: chain D residue 80 ASN Chi-restraints excluded: chain D residue 205 VAL Chi-restraints excluded: chain D residue 224 VAL Chi-restraints excluded: chain D residue 242 THR Chi-restraints excluded: chain D residue 252 ASP Chi-restraints excluded: chain D residue 267 MET Chi-restraints excluded: chain D residue 292 VAL Chi-restraints excluded: chain D residue 295 ASN Chi-restraints excluded: chain D residue 312 VAL Chi-restraints excluded: chain D residue 329 ILE Chi-restraints excluded: chain D residue 330 ASP Chi-restraints excluded: chain D residue 334 ILE Chi-restraints excluded: chain D residue 338 VAL Chi-restraints excluded: chain D residue 346 VAL Chi-restraints excluded: chain D residue 371 ILE Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 418 THR Chi-restraints excluded: chain D residue 430 PHE Chi-restraints excluded: chain D residue 443 THR Chi-restraints excluded: chain D residue 475 ASN Chi-restraints excluded: chain D residue 486 PHE Chi-restraints excluded: chain D residue 494 ILE Chi-restraints excluded: chain D residue 512 VAL Chi-restraints excluded: chain D residue 540 LEU Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 576 TYR Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 594 VAL Chi-restraints excluded: chain D residue 597 LEU Chi-restraints excluded: chain D residue 626 ASP Chi-restraints excluded: chain D residue 693 VAL Chi-restraints excluded: chain D residue 694 ASN Chi-restraints excluded: chain D residue 699 LEU Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 94 ASN Chi-restraints excluded: chain E residue 112 ASN Chi-restraints excluded: chain E residue 117 MET Chi-restraints excluded: chain E residue 169 ASN Chi-restraints excluded: chain E residue 170 ASP Chi-restraints excluded: chain E residue 173 VAL Chi-restraints excluded: chain E residue 198 THR Chi-restraints excluded: chain E residue 224 VAL Chi-restraints excluded: chain E residue 230 LYS Chi-restraints excluded: chain E residue 310 ASP Chi-restraints excluded: chain E residue 321 ASN Chi-restraints excluded: chain E residue 376 LEU Chi-restraints excluded: chain E residue 399 VAL Chi-restraints excluded: chain E residue 459 ILE Chi-restraints excluded: chain E residue 489 GLU Chi-restraints excluded: chain E residue 499 ILE Chi-restraints excluded: chain E residue 525 TRP Chi-restraints excluded: chain E residue 582 LEU Chi-restraints excluded: chain E residue 594 VAL Chi-restraints excluded: chain E residue 598 VAL Chi-restraints excluded: chain E residue 602 THR Chi-restraints excluded: chain E residue 635 ILE Chi-restraints excluded: chain E residue 638 THR Chi-restraints excluded: chain E residue 643 LEU Chi-restraints excluded: chain E residue 667 THR Chi-restraints excluded: chain E residue 683 LEU Chi-restraints excluded: chain E residue 693 VAL Chi-restraints excluded: chain F residue 60 VAL Chi-restraints excluded: chain F residue 71 LEU Chi-restraints excluded: chain F residue 94 ASN Chi-restraints excluded: chain F residue 133 THR Chi-restraints excluded: chain F residue 169 ASN Chi-restraints excluded: chain F residue 178 ASP Chi-restraints excluded: chain F residue 222 GLU Chi-restraints excluded: chain F residue 239 GLU Chi-restraints excluded: chain F residue 249 ASN Chi-restraints excluded: chain F residue 312 VAL Chi-restraints excluded: chain F residue 316 ILE Chi-restraints excluded: chain F residue 329 ILE Chi-restraints excluded: chain F residue 330 ASP Chi-restraints excluded: chain F residue 338 VAL Chi-restraints excluded: chain F residue 346 VAL Chi-restraints excluded: chain F residue 353 THR Chi-restraints excluded: chain F residue 369 SER Chi-restraints excluded: chain F residue 395 THR Chi-restraints excluded: chain F residue 407 SER Chi-restraints excluded: chain F residue 418 THR Chi-restraints excluded: chain F residue 425 LEU Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain F residue 459 ILE Chi-restraints excluded: chain F residue 475 ASN Chi-restraints excluded: chain F residue 486 PHE Chi-restraints excluded: chain F residue 494 ILE Chi-restraints excluded: chain F residue 512 VAL Chi-restraints excluded: chain F residue 522 ASP Chi-restraints excluded: chain F residue 573 ASP Chi-restraints excluded: chain F residue 576 TYR Chi-restraints excluded: chain F residue 578 LEU Chi-restraints excluded: chain F residue 594 VAL Chi-restraints excluded: chain F residue 596 THR Chi-restraints excluded: chain F residue 626 ASP Chi-restraints excluded: chain F residue 629 GLN Chi-restraints excluded: chain F residue 638 THR Chi-restraints excluded: chain F residue 653 VAL Chi-restraints excluded: chain G residue 70 LEU Chi-restraints excluded: chain G residue 83 ILE Chi-restraints excluded: chain G residue 153 MET Chi-restraints excluded: chain G residue 170 ASP Chi-restraints excluded: chain G residue 173 VAL Chi-restraints excluded: chain G residue 201 SER Chi-restraints excluded: chain G residue 227 LEU Chi-restraints excluded: chain G residue 240 LYS Chi-restraints excluded: chain G residue 274 ASP Chi-restraints excluded: chain G residue 299 ILE Chi-restraints excluded: chain G residue 309 SER Chi-restraints excluded: chain G residue 324 VAL Chi-restraints excluded: chain G residue 366 THR Chi-restraints excluded: chain G residue 422 PHE Chi-restraints excluded: chain G residue 431 HIS Chi-restraints excluded: chain G residue 452 MET Chi-restraints excluded: chain G residue 457 VAL Chi-restraints excluded: chain G residue 513 THR Chi-restraints excluded: chain G residue 522 ASP Chi-restraints excluded: chain G residue 527 ILE Chi-restraints excluded: chain G residue 571 LEU Chi-restraints excluded: chain G residue 596 THR Chi-restraints excluded: chain G residue 598 VAL Chi-restraints excluded: chain G residue 639 VAL Chi-restraints excluded: chain G residue 667 THR Chi-restraints excluded: chain G residue 670 THR Chi-restraints excluded: chain G residue 680 ASP Chi-restraints excluded: chain G residue 683 LEU Chi-restraints excluded: chain G residue 693 VAL Chi-restraints excluded: chain G residue 698 ILE Chi-restraints excluded: chain H residue 75 LEU Chi-restraints excluded: chain H residue 91 SER Chi-restraints excluded: chain H residue 198 THR Chi-restraints excluded: chain H residue 203 THR Chi-restraints excluded: chain H residue 316 ILE Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 330 ASP Chi-restraints excluded: chain H residue 338 VAL Chi-restraints excluded: chain H residue 443 THR Chi-restraints excluded: chain H residue 459 ILE Chi-restraints excluded: chain H residue 475 ASN Chi-restraints excluded: chain H residue 486 PHE Chi-restraints excluded: chain H residue 492 ILE Chi-restraints excluded: chain H residue 494 ILE Chi-restraints excluded: chain H residue 517 THR Chi-restraints excluded: chain H residue 522 ASP Chi-restraints excluded: chain H residue 545 ILE Chi-restraints excluded: chain H residue 578 LEU Chi-restraints excluded: chain H residue 594 VAL Chi-restraints excluded: chain H residue 597 LEU Chi-restraints excluded: chain H residue 639 VAL Chi-restraints excluded: chain H residue 653 VAL Chi-restraints excluded: chain H residue 680 ASP Chi-restraints excluded: chain H residue 681 LEU Chi-restraints excluded: chain I residue 70 LEU Chi-restraints excluded: chain I residue 146 MET Chi-restraints excluded: chain I residue 169 ASN Chi-restraints excluded: chain I residue 170 ASP Chi-restraints excluded: chain I residue 198 THR Chi-restraints excluded: chain I residue 299 ILE Chi-restraints excluded: chain I residue 314 ASP Chi-restraints excluded: chain I residue 334 ILE Chi-restraints excluded: chain I residue 348 SER Chi-restraints excluded: chain I residue 355 THR Chi-restraints excluded: chain I residue 370 SER Chi-restraints excluded: chain I residue 375 ASN Chi-restraints excluded: chain I residue 387 LEU Chi-restraints excluded: chain I residue 399 VAL Chi-restraints excluded: chain I residue 422 PHE Chi-restraints excluded: chain I residue 436 ASN Chi-restraints excluded: chain I residue 452 MET Chi-restraints excluded: chain I residue 474 ASN Chi-restraints excluded: chain I residue 502 ASP Chi-restraints excluded: chain I residue 513 THR Chi-restraints excluded: chain I residue 525 TRP Chi-restraints excluded: chain I residue 544 ILE Chi-restraints excluded: chain I residue 549 LEU Chi-restraints excluded: chain I residue 555 THR Chi-restraints excluded: chain I residue 594 VAL Chi-restraints excluded: chain I residue 596 THR Chi-restraints excluded: chain I residue 598 VAL Chi-restraints excluded: chain I residue 602 THR Chi-restraints excluded: chain I residue 617 TYR Chi-restraints excluded: chain I residue 638 THR Chi-restraints excluded: chain I residue 683 LEU Chi-restraints excluded: chain I residue 693 VAL Chi-restraints excluded: chain I residue 698 ILE Chi-restraints excluded: chain J residue 60 VAL Chi-restraints excluded: chain J residue 70 LEU Chi-restraints excluded: chain J residue 80 ASN Chi-restraints excluded: chain J residue 133 THR Chi-restraints excluded: chain J residue 159 LEU Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 235 VAL Chi-restraints excluded: chain J residue 240 LYS Chi-restraints excluded: chain J residue 249 ASN Chi-restraints excluded: chain J residue 263 SER Chi-restraints excluded: chain J residue 307 VAL Chi-restraints excluded: chain J residue 312 VAL Chi-restraints excluded: chain J residue 316 ILE Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 334 ILE Chi-restraints excluded: chain J residue 338 VAL Chi-restraints excluded: chain J residue 355 THR Chi-restraints excluded: chain J residue 360 SER Chi-restraints excluded: chain J residue 387 LEU Chi-restraints excluded: chain J residue 418 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 475 ASN Chi-restraints excluded: chain J residue 480 ILE Chi-restraints excluded: chain J residue 484 ILE Chi-restraints excluded: chain J residue 494 ILE Chi-restraints excluded: chain J residue 512 VAL Chi-restraints excluded: chain J residue 568 VAL Chi-restraints excluded: chain J residue 578 LEU Chi-restraints excluded: chain J residue 594 VAL Chi-restraints excluded: chain J residue 597 LEU Chi-restraints excluded: chain J residue 598 VAL Chi-restraints excluded: chain J residue 639 VAL Chi-restraints excluded: chain J residue 653 VAL Chi-restraints excluded: chain J residue 655 ASP Chi-restraints excluded: chain K residue 113 GLU Chi-restraints excluded: chain K residue 173 VAL Chi-restraints excluded: chain K residue 184 PHE Chi-restraints excluded: chain K residue 191 ILE Chi-restraints excluded: chain K residue 198 THR Chi-restraints excluded: chain K residue 202 ILE Chi-restraints excluded: chain K residue 210 LEU Chi-restraints excluded: chain K residue 288 ASN Chi-restraints excluded: chain K residue 290 ASN Chi-restraints excluded: chain K residue 314 ASP Chi-restraints excluded: chain K residue 348 SER Chi-restraints excluded: chain K residue 387 LEU Chi-restraints excluded: chain K residue 399 VAL Chi-restraints excluded: chain K residue 452 MET Chi-restraints excluded: chain K residue 459 ILE Chi-restraints excluded: chain K residue 476 LEU Chi-restraints excluded: chain K residue 478 THR Chi-restraints excluded: chain K residue 502 ASP Chi-restraints excluded: chain K residue 513 THR Chi-restraints excluded: chain K residue 565 LEU Chi-restraints excluded: chain K residue 582 LEU Chi-restraints excluded: chain K residue 594 VAL Chi-restraints excluded: chain K residue 596 THR Chi-restraints excluded: chain K residue 598 VAL Chi-restraints excluded: chain K residue 643 LEU Chi-restraints excluded: chain K residue 648 THR Chi-restraints excluded: chain K residue 667 THR Chi-restraints excluded: chain K residue 693 VAL Chi-restraints excluded: chain K residue 695 ASP Chi-restraints excluded: chain L residue 133 THR Chi-restraints excluded: chain L residue 198 THR Chi-restraints excluded: chain L residue 246 VAL Chi-restraints excluded: chain L residue 249 ASN Chi-restraints excluded: chain L residue 256 VAL Chi-restraints excluded: chain L residue 316 ILE Chi-restraints excluded: chain L residue 329 ILE Chi-restraints excluded: chain L residue 338 VAL Chi-restraints excluded: chain L residue 360 SER Chi-restraints excluded: chain L residue 418 THR Chi-restraints excluded: chain L residue 454 THR Chi-restraints excluded: chain L residue 475 ASN Chi-restraints excluded: chain L residue 486 PHE Chi-restraints excluded: chain L residue 494 ILE Chi-restraints excluded: chain L residue 512 VAL Chi-restraints excluded: chain L residue 573 ASP Chi-restraints excluded: chain L residue 576 TYR Chi-restraints excluded: chain L residue 578 LEU Chi-restraints excluded: chain L residue 594 VAL Chi-restraints excluded: chain L residue 596 THR Chi-restraints excluded: chain L residue 626 ASP Chi-restraints excluded: chain L residue 653 VAL Chi-restraints excluded: chain M residue 82 LYS Chi-restraints excluded: chain M residue 84 ILE Chi-restraints excluded: chain M residue 153 MET Chi-restraints excluded: chain M residue 170 ASP Chi-restraints excluded: chain M residue 188 LEU Chi-restraints excluded: chain M residue 198 THR Chi-restraints excluded: chain M residue 252 ASP Chi-restraints excluded: chain M residue 274 ASP Chi-restraints excluded: chain M residue 288 ASN Chi-restraints excluded: chain M residue 299 ILE Chi-restraints excluded: chain M residue 309 SER Chi-restraints excluded: chain M residue 353 THR Chi-restraints excluded: chain M residue 396 ILE Chi-restraints excluded: chain M residue 422 PHE Chi-restraints excluded: chain M residue 445 THR Chi-restraints excluded: chain M residue 457 VAL Chi-restraints excluded: chain M residue 459 ILE Chi-restraints excluded: chain M residue 502 ASP Chi-restraints excluded: chain M residue 522 ASP Chi-restraints excluded: chain M residue 525 TRP Chi-restraints excluded: chain M residue 594 VAL Chi-restraints excluded: chain M residue 602 THR Chi-restraints excluded: chain M residue 617 TYR Chi-restraints excluded: chain M residue 624 HIS Chi-restraints excluded: chain M residue 638 THR Chi-restraints excluded: chain M residue 639 VAL Chi-restraints excluded: chain M residue 667 THR Chi-restraints excluded: chain M residue 670 THR Chi-restraints excluded: chain M residue 680 ASP Chi-restraints excluded: chain M residue 681 LEU Chi-restraints excluded: chain M residue 683 LEU Chi-restraints excluded: chain M residue 693 VAL Chi-restraints excluded: chain N residue 55 LEU Chi-restraints excluded: chain N residue 80 ASN Chi-restraints excluded: chain N residue 184 PHE Chi-restraints excluded: chain N residue 203 THR Chi-restraints excluded: chain N residue 278 ILE Chi-restraints excluded: chain N residue 292 VAL Chi-restraints excluded: chain N residue 312 VAL Chi-restraints excluded: chain N residue 329 ILE Chi-restraints excluded: chain N residue 334 ILE Chi-restraints excluded: chain N residue 344 VAL Chi-restraints excluded: chain N residue 360 SER Chi-restraints excluded: chain N residue 373 VAL Chi-restraints excluded: chain N residue 385 THR Chi-restraints excluded: chain N residue 387 LEU Chi-restraints excluded: chain N residue 418 THR Chi-restraints excluded: chain N residue 425 LEU Chi-restraints excluded: chain N residue 445 THR Chi-restraints excluded: chain N residue 454 THR Chi-restraints excluded: chain N residue 486 PHE Chi-restraints excluded: chain N residue 501 ARG Chi-restraints excluded: chain N residue 502 ASP Chi-restraints excluded: chain N residue 512 VAL Chi-restraints excluded: chain N residue 517 THR Chi-restraints excluded: chain N residue 540 LEU Chi-restraints excluded: chain N residue 553 ASN Chi-restraints excluded: chain N residue 576 TYR Chi-restraints excluded: chain N residue 578 LEU Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain N residue 607 GLU Chi-restraints excluded: chain N residue 626 ASP Chi-restraints excluded: chain N residue 627 SER Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 70 LEU Chi-restraints excluded: chain O residue 169 ASN Chi-restraints excluded: chain O residue 170 ASP Chi-restraints excluded: chain O residue 198 THR Chi-restraints excluded: chain O residue 224 VAL Chi-restraints excluded: chain O residue 256 VAL Chi-restraints excluded: chain O residue 288 ASN Chi-restraints excluded: chain O residue 289 ARG Chi-restraints excluded: chain O residue 309 SER Chi-restraints excluded: chain O residue 366 THR Chi-restraints excluded: chain O residue 370 SER Chi-restraints excluded: chain O residue 399 VAL Chi-restraints excluded: chain O residue 459 ILE Chi-restraints excluded: chain O residue 480 ILE Chi-restraints excluded: chain O residue 484 ILE Chi-restraints excluded: chain O residue 499 ILE Chi-restraints excluded: chain O residue 512 VAL Chi-restraints excluded: chain O residue 513 THR Chi-restraints excluded: chain O residue 525 TRP Chi-restraints excluded: chain O residue 549 LEU Chi-restraints excluded: chain O residue 567 MET Chi-restraints excluded: chain O residue 576 TYR Chi-restraints excluded: chain O residue 588 ASN Chi-restraints excluded: chain O residue 594 VAL Chi-restraints excluded: chain O residue 596 THR Chi-restraints excluded: chain O residue 598 VAL Chi-restraints excluded: chain O residue 602 THR Chi-restraints excluded: chain O residue 615 LEU Chi-restraints excluded: chain O residue 624 HIS Chi-restraints excluded: chain O residue 638 THR Chi-restraints excluded: chain O residue 642 ASN Chi-restraints excluded: chain O residue 649 GLN Chi-restraints excluded: chain O residue 667 THR Chi-restraints excluded: chain O residue 670 THR Chi-restraints excluded: chain O residue 683 LEU Chi-restraints excluded: chain O residue 693 VAL Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 122 SER Chi-restraints excluded: chain P residue 184 PHE Chi-restraints excluded: chain P residue 198 THR Chi-restraints excluded: chain P residue 203 THR Chi-restraints excluded: chain P residue 228 LEU Chi-restraints excluded: chain P residue 240 LYS Chi-restraints excluded: chain P residue 242 THR Chi-restraints excluded: chain P residue 249 ASN Chi-restraints excluded: chain P residue 256 VAL Chi-restraints excluded: chain P residue 307 VAL Chi-restraints excluded: chain P residue 312 VAL Chi-restraints excluded: chain P residue 329 ILE Chi-restraints excluded: chain P residue 338 VAL Chi-restraints excluded: chain P residue 373 VAL Chi-restraints excluded: chain P residue 382 LEU Chi-restraints excluded: chain P residue 418 THR Chi-restraints excluded: chain P residue 475 ASN Chi-restraints excluded: chain P residue 486 PHE Chi-restraints excluded: chain P residue 494 ILE Chi-restraints excluded: chain P residue 502 ASP Chi-restraints excluded: chain P residue 540 LEU Chi-restraints excluded: chain P residue 549 LEU Chi-restraints excluded: chain P residue 578 LEU Chi-restraints excluded: chain P residue 594 VAL Chi-restraints excluded: chain P residue 626 ASP Chi-restraints excluded: chain P residue 639 VAL Chi-restraints excluded: chain P residue 649 GLN Chi-restraints excluded: chain P residue 696 VAL Chi-restraints excluded: chain Q residue 84 ILE Chi-restraints excluded: chain Q residue 94 ASN Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 170 ASP Chi-restraints excluded: chain Q residue 173 VAL Chi-restraints excluded: chain Q residue 198 THR Chi-restraints excluded: chain Q residue 201 SER Chi-restraints excluded: chain Q residue 204 SER Chi-restraints excluded: chain Q residue 224 VAL Chi-restraints excluded: chain Q residue 250 LEU Chi-restraints excluded: chain Q residue 288 ASN Chi-restraints excluded: chain Q residue 314 ASP Chi-restraints excluded: chain Q residue 347 THR Chi-restraints excluded: chain Q residue 366 THR Chi-restraints excluded: chain Q residue 420 MET Chi-restraints excluded: chain Q residue 445 THR Chi-restraints excluded: chain Q residue 459 ILE Chi-restraints excluded: chain Q residue 496 THR Chi-restraints excluded: chain Q residue 512 VAL Chi-restraints excluded: chain Q residue 513 THR Chi-restraints excluded: chain Q residue 525 TRP Chi-restraints excluded: chain Q residue 543 ASP Chi-restraints excluded: chain Q residue 565 LEU Chi-restraints excluded: chain Q residue 591 HIS Chi-restraints excluded: chain Q residue 594 VAL Chi-restraints excluded: chain Q residue 598 VAL Chi-restraints excluded: chain Q residue 602 THR Chi-restraints excluded: chain Q residue 635 ILE Chi-restraints excluded: chain Q residue 638 THR Chi-restraints excluded: chain Q residue 667 THR Chi-restraints excluded: chain Q residue 693 VAL Chi-restraints excluded: chain Q residue 701 VAL Chi-restraints excluded: chain R residue 60 VAL Chi-restraints excluded: chain R residue 81 MET Chi-restraints excluded: chain R residue 122 SER Chi-restraints excluded: chain R residue 154 ILE Chi-restraints excluded: chain R residue 173 VAL Chi-restraints excluded: chain R residue 184 PHE Chi-restraints excluded: chain R residue 198 THR Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 227 LEU Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain R residue 239 GLU Chi-restraints excluded: chain R residue 246 VAL Chi-restraints excluded: chain R residue 249 ASN Chi-restraints excluded: chain R residue 260 VAL Chi-restraints excluded: chain R residue 280 LYS Chi-restraints excluded: chain R residue 292 VAL Chi-restraints excluded: chain R residue 312 VAL Chi-restraints excluded: chain R residue 316 ILE Chi-restraints excluded: chain R residue 329 ILE Chi-restraints excluded: chain R residue 330 ASP Chi-restraints excluded: chain R residue 338 VAL Chi-restraints excluded: chain R residue 353 THR Chi-restraints excluded: chain R residue 366 THR Chi-restraints excluded: chain R residue 373 VAL Chi-restraints excluded: chain R residue 395 THR Chi-restraints excluded: chain R residue 475 ASN Chi-restraints excluded: chain R residue 486 PHE Chi-restraints excluded: chain R residue 494 ILE Chi-restraints excluded: chain R residue 512 VAL Chi-restraints excluded: chain R residue 549 LEU Chi-restraints excluded: chain R residue 576 TYR Chi-restraints excluded: chain R residue 578 LEU Chi-restraints excluded: chain R residue 596 THR Chi-restraints excluded: chain R residue 626 ASP Chi-restraints excluded: chain R residue 629 GLN Chi-restraints excluded: chain R residue 690 ASP Chi-restraints excluded: chain R residue 699 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1152 random chunks: chunk 686 optimal weight: 2.9990 chunk 443 optimal weight: 7.9990 chunk 663 optimal weight: 0.9980 chunk 334 optimal weight: 5.9990 chunk 218 optimal weight: 8.9990 chunk 215 optimal weight: 8.9990 chunk 705 optimal weight: 0.9990 chunk 756 optimal weight: 9.9990 chunk 548 optimal weight: 4.9990 chunk 103 optimal weight: 10.0000 chunk 872 optimal weight: 20.0000 overall best weight: 3.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 450 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 464 GLN D 474 ASN D 524 GLN E 251 ASN ** E 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 290 ASN ** F 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 580 ASN ** G 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 119 GLN ** I 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 524 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 90 HIS ** J 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 431 HIS ** J 464 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 440 ASN L 284 ASN L 524 GLN M 529 GLN ** O 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 336 HIS O 562 GLN ** P 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 217 GLN ** Q 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6809 moved from start: 0.6868 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 93420 Z= 0.255 Angle : 0.637 12.289 127602 Z= 0.320 Chirality : 0.048 0.240 14148 Planarity : 0.005 0.064 16596 Dihedral : 7.876 126.992 13634 Min Nonbonded Distance : 2.049 Molprobity Statistics. All-atom Clashscore : 14.86 Ramachandran Plot: Outliers : 0.01 % Allowed : 6.71 % Favored : 93.28 % Rotamer: Outliers : 6.92 % Allowed : 25.51 % Favored : 67.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.13 (0.08), residues: 11646 helix: 0.36 (0.09), residues: 3546 sheet: -0.59 (0.13), residues: 1620 loop : -1.45 (0.08), residues: 6480 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP E 590 HIS 0.007 0.001 HIS F 73 PHE 0.021 0.002 PHE A 265 TYR 0.029 0.002 TYR J 687 ARG 0.008 0.000 ARG O 359 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1948 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 674 poor density : 1274 time to evaluate : 7.846 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: A 489 GLU cc_start: 0.5400 (OUTLIER) cc_final: 0.5053 (tm-30) REVERT: B 71 LEU cc_start: 0.5766 (OUTLIER) cc_final: 0.5552 (tp) REVERT: B 157 LEU cc_start: 0.7371 (OUTLIER) cc_final: 0.6878 (mt) REVERT: B 267 MET cc_start: 0.7553 (mtt) cc_final: 0.7004 (mtt) REVERT: B 450 GLN cc_start: 0.6507 (tt0) cc_final: 0.6231 (tt0) REVERT: C 157 LEU cc_start: 0.8041 (mp) cc_final: 0.7835 (mt) REVERT: C 299 ILE cc_start: 0.7713 (OUTLIER) cc_final: 0.7248 (tp) REVERT: C 399 VAL cc_start: 0.8060 (OUTLIER) cc_final: 0.7690 (m) REVERT: C 408 ARG cc_start: 0.6849 (ttt-90) cc_final: 0.6429 (mmt180) REVERT: C 453 MET cc_start: 0.5671 (mtt) cc_final: 0.5298 (mtt) REVERT: D 84 ILE cc_start: 0.4809 (mm) cc_final: 0.4466 (tp) REVERT: D 153 MET cc_start: 0.8196 (ttp) cc_final: 0.7903 (ttm) REVERT: D 342 LYS cc_start: 0.8065 (mptp) cc_final: 0.7015 (ttpt) REVERT: D 432 ARG cc_start: 0.3836 (ptp90) cc_final: 0.3003 (ttp80) REVERT: D 443 THR cc_start: 0.8489 (OUTLIER) cc_final: 0.8194 (m) REVERT: D 486 PHE cc_start: 0.6077 (OUTLIER) cc_final: 0.4894 (t80) REVERT: D 492 ILE cc_start: 0.8057 (mt) cc_final: 0.7761 (mt) REVERT: D 540 LEU cc_start: 0.5118 (OUTLIER) cc_final: 0.4787 (mm) REVERT: D 554 GLN cc_start: 0.7333 (tm-30) cc_final: 0.6934 (tp40) REVERT: D 567 MET cc_start: 0.5197 (tpt) cc_final: 0.4822 (tpt) REVERT: E 362 ILE cc_start: 0.8287 (mp) cc_final: 0.7947 (mt) REVERT: E 453 MET cc_start: 0.5602 (ttm) cc_final: 0.5303 (mtt) REVERT: E 489 GLU cc_start: 0.5141 (OUTLIER) cc_final: 0.4090 (tm-30) REVERT: E 523 GLN cc_start: 0.7661 (mt0) cc_final: 0.6338 (mp-120) REVERT: E 552 MET cc_start: 0.7520 (tpp) cc_final: 0.6852 (mtp) REVERT: E 698 ILE cc_start: 0.4639 (mt) cc_final: 0.4395 (mt) REVERT: F 91 SER cc_start: 0.8241 (t) cc_final: 0.7718 (p) REVERT: F 239 GLU cc_start: 0.4209 (OUTLIER) cc_final: 0.2328 (tt0) REVERT: F 267 MET cc_start: 0.8058 (mtm) cc_final: 0.7365 (mpp) REVERT: F 290 ASN cc_start: 0.6000 (OUTLIER) cc_final: 0.5681 (t0) REVERT: F 342 LYS cc_start: 0.7781 (mptp) cc_final: 0.6880 (ttpt) REVERT: F 610 ASP cc_start: 0.7650 (t0) cc_final: 0.7224 (t0) REVERT: F 677 ARG cc_start: 0.6519 (tpt170) cc_final: 0.5765 (mmm-85) REVERT: G 240 LYS cc_start: 0.5417 (OUTLIER) cc_final: 0.4808 (mtmm) REVERT: G 413 MET cc_start: 0.6972 (tpt) cc_final: 0.6469 (tpt) REVERT: G 431 HIS cc_start: 0.6488 (OUTLIER) cc_final: 0.5218 (m-70) REVERT: G 453 MET cc_start: 0.5489 (ttm) cc_final: 0.5082 (mtt) REVERT: G 552 MET cc_start: 0.7094 (tpt) cc_final: 0.6582 (tpt) REVERT: G 571 LEU cc_start: 0.5605 (OUTLIER) cc_final: 0.5001 (tt) REVERT: G 617 TYR cc_start: 0.5197 (t80) cc_final: 0.4844 (t80) REVERT: G 625 LEU cc_start: 0.7255 (tp) cc_final: 0.6894 (mt) REVERT: H 195 ARG cc_start: 0.6297 (ttt90) cc_final: 0.6038 (ttt90) REVERT: H 203 THR cc_start: 0.6794 (OUTLIER) cc_final: 0.6459 (p) REVERT: H 342 LYS cc_start: 0.8125 (mptp) cc_final: 0.6839 (ttpt) REVERT: H 432 ARG cc_start: 0.4616 (ptp90) cc_final: 0.3418 (ttp80) REVERT: H 443 THR cc_start: 0.8252 (OUTLIER) cc_final: 0.7991 (m) REVERT: H 452 MET cc_start: 0.5854 (mtm) cc_final: 0.5639 (mtm) REVERT: H 486 PHE cc_start: 0.6726 (OUTLIER) cc_final: 0.5502 (t80) REVERT: H 492 ILE cc_start: 0.8333 (OUTLIER) cc_final: 0.8065 (mp) REVERT: H 522 ASP cc_start: 0.7266 (OUTLIER) cc_final: 0.6467 (t70) REVERT: H 681 LEU cc_start: 0.5991 (OUTLIER) cc_final: 0.5492 (mp) REVERT: I 169 ASN cc_start: 0.6221 (OUTLIER) cc_final: 0.5449 (m-40) REVERT: I 267 MET cc_start: 0.5939 (mmp) cc_final: 0.5595 (mmp) REVERT: J 70 LEU cc_start: 0.6648 (OUTLIER) cc_final: 0.5624 (tt) REVERT: J 195 ARG cc_start: 0.6600 (ttt180) cc_final: 0.6335 (ttm170) REVERT: J 420 MET cc_start: 0.6160 (mmt) cc_final: 0.5676 (mmt) REVERT: J 696 VAL cc_start: 0.5483 (t) cc_final: 0.5261 (m) REVERT: K 102 MET cc_start: 0.7606 (mmm) cc_final: 0.7392 (mmm) REVERT: K 113 GLU cc_start: 0.7559 (OUTLIER) cc_final: 0.6642 (mm-30) REVERT: K 184 PHE cc_start: 0.2038 (OUTLIER) cc_final: 0.1741 (m-10) REVERT: K 698 ILE cc_start: 0.6164 (mt) cc_final: 0.5843 (mt) REVERT: L 91 SER cc_start: 0.8073 (t) cc_final: 0.7364 (p) REVERT: L 203 THR cc_start: 0.7169 (OUTLIER) cc_final: 0.6794 (p) REVERT: L 216 GLN cc_start: 0.7115 (tp40) cc_final: 0.6462 (tt0) REVERT: L 342 LYS cc_start: 0.7932 (mptp) cc_final: 0.7403 (ttpt) REVERT: L 418 THR cc_start: 0.6898 (OUTLIER) cc_final: 0.6613 (p) REVERT: L 452 MET cc_start: 0.6879 (mtm) cc_final: 0.5551 (mmt) REVERT: L 520 PRO cc_start: 0.4176 (Cg_exo) cc_final: 0.3793 (Cg_endo) REVERT: L 590 TRP cc_start: 0.6305 (p-90) cc_final: 0.6038 (p-90) REVERT: L 635 ILE cc_start: 0.5694 (mm) cc_final: 0.5263 (mp) REVERT: M 267 MET cc_start: 0.6651 (mmt) cc_final: 0.6163 (mmt) REVERT: M 299 ILE cc_start: 0.7555 (OUTLIER) cc_final: 0.7150 (tp) REVERT: M 453 MET cc_start: 0.5645 (ttm) cc_final: 0.5151 (mtt) REVERT: M 694 ASN cc_start: 0.7996 (t0) cc_final: 0.7315 (p0) REVERT: N 146 MET cc_start: 0.7694 (mtp) cc_final: 0.6981 (ttm) REVERT: N 203 THR cc_start: 0.6858 (OUTLIER) cc_final: 0.6501 (p) REVERT: N 230 LYS cc_start: 0.5662 (mptt) cc_final: 0.5206 (mmtp) REVERT: N 342 LYS cc_start: 0.7971 (mptp) cc_final: 0.7153 (tttt) REVERT: N 398 ARG cc_start: 0.5484 (ptm160) cc_final: 0.5115 (ttm-80) REVERT: N 486 PHE cc_start: 0.5399 (OUTLIER) cc_final: 0.3839 (t80) REVERT: N 540 LEU cc_start: 0.5325 (OUTLIER) cc_final: 0.5056 (mm) REVERT: N 553 ASN cc_start: 0.8393 (OUTLIER) cc_final: 0.8179 (t0) REVERT: N 590 TRP cc_start: 0.6734 (p-90) cc_final: 0.6493 (p-90) REVERT: O 58 ASP cc_start: 0.7872 (m-30) cc_final: 0.7491 (m-30) REVERT: O 102 MET cc_start: 0.8185 (mmm) cc_final: 0.7863 (mmt) REVERT: O 297 ARG cc_start: 0.6521 (mtp-110) cc_final: 0.6319 (mtp85) REVERT: O 530 LYS cc_start: 0.8445 (mmmt) cc_final: 0.8127 (mmmt) REVERT: P 184 PHE cc_start: 0.4975 (OUTLIER) cc_final: 0.4655 (t80) REVERT: P 195 ARG cc_start: 0.5904 (tpt170) cc_final: 0.5659 (tpt170) REVERT: P 202 ILE cc_start: 0.5315 (mp) cc_final: 0.4790 (mm) REVERT: P 377 VAL cc_start: 0.7705 (m) cc_final: 0.7435 (t) REVERT: P 379 ASN cc_start: 0.7991 (t0) cc_final: 0.7723 (t0) REVERT: P 474 ASN cc_start: 0.6633 (t0) cc_final: 0.6160 (t0) REVERT: P 486 PHE cc_start: 0.4542 (OUTLIER) cc_final: 0.3776 (t80) REVERT: P 567 MET cc_start: 0.6412 (tpt) cc_final: 0.6151 (tpt) REVERT: P 649 GLN cc_start: 0.7754 (OUTLIER) cc_final: 0.6330 (mm110) REVERT: Q 94 ASN cc_start: 0.7623 (OUTLIER) cc_final: 0.6962 (p0) REVERT: Q 420 MET cc_start: 0.6965 (OUTLIER) cc_final: 0.6635 (mtm) REVERT: Q 452 MET cc_start: 0.5802 (mtm) cc_final: 0.5539 (mtp) REVERT: Q 702 ASN cc_start: 0.6809 (m110) cc_final: 0.5593 (t0) REVERT: R 91 SER cc_start: 0.8305 (t) cc_final: 0.7840 (p) REVERT: R 240 LYS cc_start: 0.5767 (mmtm) cc_final: 0.5263 (mmtt) REVERT: R 280 LYS cc_start: 0.6367 (OUTLIER) cc_final: 0.5776 (ptmt) REVERT: R 342 LYS cc_start: 0.7590 (mptp) cc_final: 0.6767 (tttt) REVERT: R 413 MET cc_start: 0.7572 (mtm) cc_final: 0.7282 (mtp) REVERT: R 451 LEU cc_start: 0.6924 (tt) cc_final: 0.5587 (mp) REVERT: R 486 PHE cc_start: 0.4649 (OUTLIER) cc_final: 0.3859 (t80) REVERT: R 549 LEU cc_start: 0.6952 (OUTLIER) cc_final: 0.6650 (pp) REVERT: R 629 GLN cc_start: 0.5465 (OUTLIER) cc_final: 0.4851 (pm20) outliers start: 674 outliers final: 554 residues processed: 1807 average time/residue: 0.7958 time to fit residues: 2523.1249 Evaluate side-chains 1825 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 594 poor density : 1231 time to evaluate : 7.663 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 70 LEU Chi-restraints excluded: chain A residue 170 ASP Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 287 LEU Chi-restraints excluded: chain A residue 288 ASN Chi-restraints excluded: chain A residue 292 VAL Chi-restraints excluded: chain A residue 313 VAL Chi-restraints excluded: chain A residue 324 VAL Chi-restraints excluded: chain A residue 334 ILE Chi-restraints excluded: chain A residue 355 THR Chi-restraints excluded: chain A residue 366 THR Chi-restraints excluded: chain A residue 370 SER Chi-restraints excluded: chain A residue 399 VAL Chi-restraints excluded: chain A residue 422 PHE Chi-restraints excluded: chain A residue 452 MET Chi-restraints excluded: chain A residue 457 VAL Chi-restraints excluded: chain A residue 459 ILE Chi-restraints excluded: chain A residue 480 ILE Chi-restraints excluded: chain A residue 484 ILE Chi-restraints excluded: chain A residue 489 GLU Chi-restraints excluded: chain A residue 499 ILE Chi-restraints excluded: chain A residue 502 ASP Chi-restraints excluded: chain A residue 513 THR Chi-restraints excluded: chain A residue 525 TRP Chi-restraints excluded: chain A residue 598 VAL Chi-restraints excluded: chain A residue 624 HIS Chi-restraints excluded: chain A residue 638 THR Chi-restraints excluded: chain A residue 644 LYS Chi-restraints excluded: chain A residue 670 THR Chi-restraints excluded: chain A residue 683 LEU Chi-restraints excluded: chain A residue 693 VAL Chi-restraints excluded: chain B residue 71 LEU Chi-restraints excluded: chain B residue 75 LEU Chi-restraints excluded: chain B residue 80 ASN Chi-restraints excluded: chain B residue 157 LEU Chi-restraints excluded: chain B residue 159 LEU Chi-restraints excluded: chain B residue 198 THR Chi-restraints excluded: chain B residue 203 THR Chi-restraints excluded: chain B residue 227 LEU Chi-restraints excluded: chain B residue 249 ASN Chi-restraints excluded: chain B residue 307 VAL Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 316 ILE Chi-restraints excluded: chain B residue 329 ILE Chi-restraints excluded: chain B residue 330 ASP Chi-restraints excluded: chain B residue 334 ILE Chi-restraints excluded: chain B residue 338 VAL Chi-restraints excluded: chain B residue 353 THR Chi-restraints excluded: chain B residue 355 THR Chi-restraints excluded: chain B residue 360 SER Chi-restraints excluded: chain B residue 371 ILE Chi-restraints excluded: chain B residue 418 THR Chi-restraints excluded: chain B residue 430 PHE Chi-restraints excluded: chain B residue 443 THR Chi-restraints excluded: chain B residue 459 ILE Chi-restraints excluded: chain B residue 475 ASN Chi-restraints excluded: chain B residue 494 ILE Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 578 LEU Chi-restraints excluded: chain B residue 594 VAL Chi-restraints excluded: chain B residue 596 THR Chi-restraints excluded: chain B residue 626 ASP Chi-restraints excluded: chain B residue 640 ASP Chi-restraints excluded: chain B residue 694 ASN Chi-restraints excluded: chain B residue 696 VAL Chi-restraints excluded: chain C residue 70 LEU Chi-restraints excluded: chain C residue 84 ILE Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 170 ASP Chi-restraints excluded: chain C residue 188 LEU Chi-restraints excluded: chain C residue 292 VAL Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 316 ILE Chi-restraints excluded: chain C residue 334 ILE Chi-restraints excluded: chain C residue 346 VAL Chi-restraints excluded: chain C residue 366 THR Chi-restraints excluded: chain C residue 373 VAL Chi-restraints excluded: chain C residue 375 ASN Chi-restraints excluded: chain C residue 399 VAL Chi-restraints excluded: chain C residue 420 MET Chi-restraints excluded: chain C residue 422 PHE Chi-restraints excluded: chain C residue 445 THR Chi-restraints excluded: chain C residue 452 MET Chi-restraints excluded: chain C residue 457 VAL Chi-restraints excluded: chain C residue 484 ILE Chi-restraints excluded: chain C residue 512 VAL Chi-restraints excluded: chain C residue 513 THR Chi-restraints excluded: chain C residue 624 HIS Chi-restraints excluded: chain C residue 643 LEU Chi-restraints excluded: chain C residue 667 THR Chi-restraints excluded: chain C residue 670 THR Chi-restraints excluded: chain C residue 680 ASP Chi-restraints excluded: chain C residue 693 VAL Chi-restraints excluded: chain D residue 80 ASN Chi-restraints excluded: chain D residue 198 THR Chi-restraints excluded: chain D residue 203 THR Chi-restraints excluded: chain D residue 242 THR Chi-restraints excluded: chain D residue 252 ASP Chi-restraints excluded: chain D residue 267 MET Chi-restraints excluded: chain D residue 292 VAL Chi-restraints excluded: chain D residue 295 ASN Chi-restraints excluded: chain D residue 312 VAL Chi-restraints excluded: chain D residue 329 ILE Chi-restraints excluded: chain D residue 330 ASP Chi-restraints excluded: chain D residue 334 ILE Chi-restraints excluded: chain D residue 338 VAL Chi-restraints excluded: chain D residue 346 VAL Chi-restraints excluded: chain D residue 371 ILE Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 395 THR Chi-restraints excluded: chain D residue 418 THR Chi-restraints excluded: chain D residue 430 PHE Chi-restraints excluded: chain D residue 443 THR Chi-restraints excluded: chain D residue 464 GLN Chi-restraints excluded: chain D residue 475 ASN Chi-restraints excluded: chain D residue 486 PHE Chi-restraints excluded: chain D residue 494 ILE Chi-restraints excluded: chain D residue 512 VAL Chi-restraints excluded: chain D residue 540 LEU Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 576 TYR Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 594 VAL Chi-restraints excluded: chain D residue 597 LEU Chi-restraints excluded: chain D residue 626 ASP Chi-restraints excluded: chain D residue 693 VAL Chi-restraints excluded: chain D residue 694 ASN Chi-restraints excluded: chain D residue 699 LEU Chi-restraints excluded: chain E residue 61 ILE Chi-restraints excluded: chain E residue 94 ASN Chi-restraints excluded: chain E residue 117 MET Chi-restraints excluded: chain E residue 169 ASN Chi-restraints excluded: chain E residue 170 ASP Chi-restraints excluded: chain E residue 173 VAL Chi-restraints excluded: chain E residue 198 THR Chi-restraints excluded: chain E residue 224 VAL Chi-restraints excluded: chain E residue 310 ASP Chi-restraints excluded: chain E residue 314 ASP Chi-restraints excluded: chain E residue 321 ASN Chi-restraints excluded: chain E residue 335 MET Chi-restraints excluded: chain E residue 376 LEU Chi-restraints excluded: chain E residue 399 VAL Chi-restraints excluded: chain E residue 459 ILE Chi-restraints excluded: chain E residue 489 GLU Chi-restraints excluded: chain E residue 499 ILE Chi-restraints excluded: chain E residue 513 THR Chi-restraints excluded: chain E residue 525 TRP Chi-restraints excluded: chain E residue 582 LEU Chi-restraints excluded: chain E residue 594 VAL Chi-restraints excluded: chain E residue 598 VAL Chi-restraints excluded: chain E residue 602 THR Chi-restraints excluded: chain E residue 635 ILE Chi-restraints excluded: chain E residue 638 THR Chi-restraints excluded: chain E residue 643 LEU Chi-restraints excluded: chain E residue 667 THR Chi-restraints excluded: chain E residue 670 THR Chi-restraints excluded: chain E residue 683 LEU Chi-restraints excluded: chain E residue 693 VAL Chi-restraints excluded: chain F residue 60 VAL Chi-restraints excluded: chain F residue 71 LEU Chi-restraints excluded: chain F residue 94 ASN Chi-restraints excluded: chain F residue 133 THR Chi-restraints excluded: chain F residue 178 ASP Chi-restraints excluded: chain F residue 205 VAL Chi-restraints excluded: chain F residue 222 GLU Chi-restraints excluded: chain F residue 239 GLU Chi-restraints excluded: chain F residue 249 ASN Chi-restraints excluded: chain F residue 278 ILE Chi-restraints excluded: chain F residue 290 ASN Chi-restraints excluded: chain F residue 312 VAL Chi-restraints excluded: chain F residue 316 ILE Chi-restraints excluded: chain F residue 329 ILE Chi-restraints excluded: chain F residue 330 ASP Chi-restraints excluded: chain F residue 338 VAL Chi-restraints excluded: chain F residue 346 VAL Chi-restraints excluded: chain F residue 353 THR Chi-restraints excluded: chain F residue 360 SER Chi-restraints excluded: chain F residue 369 SER Chi-restraints excluded: chain F residue 395 THR Chi-restraints excluded: chain F residue 407 SER Chi-restraints excluded: chain F residue 418 THR Chi-restraints excluded: chain F residue 425 LEU Chi-restraints excluded: chain F residue 444 VAL Chi-restraints excluded: chain F residue 459 ILE Chi-restraints excluded: chain F residue 475 ASN Chi-restraints excluded: chain F residue 486 PHE Chi-restraints excluded: chain F residue 494 ILE Chi-restraints excluded: chain F residue 512 VAL Chi-restraints excluded: chain F residue 522 ASP Chi-restraints excluded: chain F residue 573 ASP Chi-restraints excluded: chain F residue 578 LEU Chi-restraints excluded: chain F residue 594 VAL Chi-restraints excluded: chain F residue 596 THR Chi-restraints excluded: chain F residue 621 VAL Chi-restraints excluded: chain F residue 626 ASP Chi-restraints excluded: chain F residue 629 GLN Chi-restraints excluded: chain F residue 638 THR Chi-restraints excluded: chain F residue 653 VAL Chi-restraints excluded: chain G residue 70 LEU Chi-restraints excluded: chain G residue 83 ILE Chi-restraints excluded: chain G residue 112 ASN Chi-restraints excluded: chain G residue 153 MET Chi-restraints excluded: chain G residue 170 ASP Chi-restraints excluded: chain G residue 173 VAL Chi-restraints excluded: chain G residue 188 LEU Chi-restraints excluded: chain G residue 192 ASN Chi-restraints excluded: chain G residue 227 LEU Chi-restraints excluded: chain G residue 240 LYS Chi-restraints excluded: chain G residue 274 ASP Chi-restraints excluded: chain G residue 287 LEU Chi-restraints excluded: chain G residue 299 ILE Chi-restraints excluded: chain G residue 309 SER Chi-restraints excluded: chain G residue 366 THR Chi-restraints excluded: chain G residue 373 VAL Chi-restraints excluded: chain G residue 422 PHE Chi-restraints excluded: chain G residue 431 HIS Chi-restraints excluded: chain G residue 452 MET Chi-restraints excluded: chain G residue 457 VAL Chi-restraints excluded: chain G residue 513 THR Chi-restraints excluded: chain G residue 522 ASP Chi-restraints excluded: chain G residue 527 ILE Chi-restraints excluded: chain G residue 571 LEU Chi-restraints excluded: chain G residue 596 THR Chi-restraints excluded: chain G residue 667 THR Chi-restraints excluded: chain G residue 670 THR Chi-restraints excluded: chain G residue 680 ASP Chi-restraints excluded: chain G residue 683 LEU Chi-restraints excluded: chain G residue 693 VAL Chi-restraints excluded: chain G residue 698 ILE Chi-restraints excluded: chain H residue 75 LEU Chi-restraints excluded: chain H residue 91 SER Chi-restraints excluded: chain H residue 153 MET Chi-restraints excluded: chain H residue 198 THR Chi-restraints excluded: chain H residue 203 THR Chi-restraints excluded: chain H residue 292 VAL Chi-restraints excluded: chain H residue 295 ASN Chi-restraints excluded: chain H residue 312 VAL Chi-restraints excluded: chain H residue 316 ILE Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 330 ASP Chi-restraints excluded: chain H residue 338 VAL Chi-restraints excluded: chain H residue 443 THR Chi-restraints excluded: chain H residue 459 ILE Chi-restraints excluded: chain H residue 475 ASN Chi-restraints excluded: chain H residue 486 PHE Chi-restraints excluded: chain H residue 492 ILE Chi-restraints excluded: chain H residue 494 ILE Chi-restraints excluded: chain H residue 517 THR Chi-restraints excluded: chain H residue 522 ASP Chi-restraints excluded: chain H residue 578 LEU Chi-restraints excluded: chain H residue 594 VAL Chi-restraints excluded: chain H residue 597 LEU Chi-restraints excluded: chain H residue 639 VAL Chi-restraints excluded: chain H residue 653 VAL Chi-restraints excluded: chain H residue 680 ASP Chi-restraints excluded: chain H residue 681 LEU Chi-restraints excluded: chain I residue 70 LEU Chi-restraints excluded: chain I residue 146 MET Chi-restraints excluded: chain I residue 160 VAL Chi-restraints excluded: chain I residue 169 ASN Chi-restraints excluded: chain I residue 170 ASP Chi-restraints excluded: chain I residue 198 THR Chi-restraints excluded: chain I residue 202 ILE Chi-restraints excluded: chain I residue 269 VAL Chi-restraints excluded: chain I residue 299 ILE Chi-restraints excluded: chain I residue 314 ASP Chi-restraints excluded: chain I residue 324 VAL Chi-restraints excluded: chain I residue 334 ILE Chi-restraints excluded: chain I residue 348 SER Chi-restraints excluded: chain I residue 355 THR Chi-restraints excluded: chain I residue 375 ASN Chi-restraints excluded: chain I residue 399 VAL Chi-restraints excluded: chain I residue 422 PHE Chi-restraints excluded: chain I residue 436 ASN Chi-restraints excluded: chain I residue 452 MET Chi-restraints excluded: chain I residue 502 ASP Chi-restraints excluded: chain I residue 513 THR Chi-restraints excluded: chain I residue 525 TRP Chi-restraints excluded: chain I residue 544 ILE Chi-restraints excluded: chain I residue 594 VAL Chi-restraints excluded: chain I residue 596 THR Chi-restraints excluded: chain I residue 598 VAL Chi-restraints excluded: chain I residue 602 THR Chi-restraints excluded: chain I residue 617 TYR Chi-restraints excluded: chain I residue 638 THR Chi-restraints excluded: chain I residue 639 VAL Chi-restraints excluded: chain I residue 670 THR Chi-restraints excluded: chain I residue 672 SER Chi-restraints excluded: chain I residue 683 LEU Chi-restraints excluded: chain I residue 693 VAL Chi-restraints excluded: chain I residue 698 ILE Chi-restraints excluded: chain J residue 60 VAL Chi-restraints excluded: chain J residue 70 LEU Chi-restraints excluded: chain J residue 80 ASN Chi-restraints excluded: chain J residue 133 THR Chi-restraints excluded: chain J residue 159 LEU Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 205 VAL Chi-restraints excluded: chain J residue 235 VAL Chi-restraints excluded: chain J residue 240 LYS Chi-restraints excluded: chain J residue 249 ASN Chi-restraints excluded: chain J residue 263 SER Chi-restraints excluded: chain J residue 307 VAL Chi-restraints excluded: chain J residue 312 VAL Chi-restraints excluded: chain J residue 316 ILE Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 334 ILE Chi-restraints excluded: chain J residue 338 VAL Chi-restraints excluded: chain J residue 355 THR Chi-restraints excluded: chain J residue 360 SER Chi-restraints excluded: chain J residue 387 LEU Chi-restraints excluded: chain J residue 418 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 462 GLU Chi-restraints excluded: chain J residue 475 ASN Chi-restraints excluded: chain J residue 480 ILE Chi-restraints excluded: chain J residue 484 ILE Chi-restraints excluded: chain J residue 494 ILE Chi-restraints excluded: chain J residue 512 VAL Chi-restraints excluded: chain J residue 568 VAL Chi-restraints excluded: chain J residue 578 LEU Chi-restraints excluded: chain J residue 580 ASN Chi-restraints excluded: chain J residue 594 VAL Chi-restraints excluded: chain J residue 597 LEU Chi-restraints excluded: chain J residue 598 VAL Chi-restraints excluded: chain J residue 626 ASP Chi-restraints excluded: chain J residue 632 SER Chi-restraints excluded: chain J residue 639 VAL Chi-restraints excluded: chain J residue 653 VAL Chi-restraints excluded: chain J residue 655 ASP Chi-restraints excluded: chain K residue 113 GLU Chi-restraints excluded: chain K residue 184 PHE Chi-restraints excluded: chain K residue 191 ILE Chi-restraints excluded: chain K residue 198 THR Chi-restraints excluded: chain K residue 210 LEU Chi-restraints excluded: chain K residue 212 ILE Chi-restraints excluded: chain K residue 256 VAL Chi-restraints excluded: chain K residue 269 VAL Chi-restraints excluded: chain K residue 288 ASN Chi-restraints excluded: chain K residue 290 ASN Chi-restraints excluded: chain K residue 313 VAL Chi-restraints excluded: chain K residue 314 ASP Chi-restraints excluded: chain K residue 347 THR Chi-restraints excluded: chain K residue 348 SER Chi-restraints excluded: chain K residue 387 LEU Chi-restraints excluded: chain K residue 399 VAL Chi-restraints excluded: chain K residue 445 THR Chi-restraints excluded: chain K residue 452 MET Chi-restraints excluded: chain K residue 459 ILE Chi-restraints excluded: chain K residue 476 LEU Chi-restraints excluded: chain K residue 478 THR Chi-restraints excluded: chain K residue 502 ASP Chi-restraints excluded: chain K residue 513 THR Chi-restraints excluded: chain K residue 525 TRP Chi-restraints excluded: chain K residue 582 LEU Chi-restraints excluded: chain K residue 594 VAL Chi-restraints excluded: chain K residue 596 THR Chi-restraints excluded: chain K residue 598 VAL Chi-restraints excluded: chain K residue 643 LEU Chi-restraints excluded: chain K residue 648 THR Chi-restraints excluded: chain K residue 667 THR Chi-restraints excluded: chain K residue 670 THR Chi-restraints excluded: chain K residue 693 VAL Chi-restraints excluded: chain K residue 695 ASP Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 198 THR Chi-restraints excluded: chain L residue 203 THR Chi-restraints excluded: chain L residue 246 VAL Chi-restraints excluded: chain L residue 249 ASN Chi-restraints excluded: chain L residue 256 VAL Chi-restraints excluded: chain L residue 269 VAL Chi-restraints excluded: chain L residue 316 ILE Chi-restraints excluded: chain L residue 329 ILE Chi-restraints excluded: chain L residue 338 VAL Chi-restraints excluded: chain L residue 360 SER Chi-restraints excluded: chain L residue 418 THR Chi-restraints excluded: chain L residue 454 THR Chi-restraints excluded: chain L residue 475 ASN Chi-restraints excluded: chain L residue 486 PHE Chi-restraints excluded: chain L residue 494 ILE Chi-restraints excluded: chain L residue 512 VAL Chi-restraints excluded: chain L residue 522 ASP Chi-restraints excluded: chain L residue 573 ASP Chi-restraints excluded: chain L residue 576 TYR Chi-restraints excluded: chain L residue 578 LEU Chi-restraints excluded: chain L residue 596 THR Chi-restraints excluded: chain L residue 626 ASP Chi-restraints excluded: chain L residue 653 VAL Chi-restraints excluded: chain M residue 82 LYS Chi-restraints excluded: chain M residue 84 ILE Chi-restraints excluded: chain M residue 153 MET Chi-restraints excluded: chain M residue 170 ASP Chi-restraints excluded: chain M residue 184 PHE Chi-restraints excluded: chain M residue 188 LEU Chi-restraints excluded: chain M residue 198 THR Chi-restraints excluded: chain M residue 274 ASP Chi-restraints excluded: chain M residue 288 ASN Chi-restraints excluded: chain M residue 292 VAL Chi-restraints excluded: chain M residue 299 ILE Chi-restraints excluded: chain M residue 309 SER Chi-restraints excluded: chain M residue 353 THR Chi-restraints excluded: chain M residue 375 ASN Chi-restraints excluded: chain M residue 396 ILE Chi-restraints excluded: chain M residue 422 PHE Chi-restraints excluded: chain M residue 445 THR Chi-restraints excluded: chain M residue 457 VAL Chi-restraints excluded: chain M residue 459 ILE Chi-restraints excluded: chain M residue 502 ASP Chi-restraints excluded: chain M residue 525 TRP Chi-restraints excluded: chain M residue 594 VAL Chi-restraints excluded: chain M residue 596 THR Chi-restraints excluded: chain M residue 624 HIS Chi-restraints excluded: chain M residue 638 THR Chi-restraints excluded: chain M residue 639 VAL Chi-restraints excluded: chain M residue 667 THR Chi-restraints excluded: chain M residue 670 THR Chi-restraints excluded: chain M residue 680 ASP Chi-restraints excluded: chain M residue 681 LEU Chi-restraints excluded: chain M residue 683 LEU Chi-restraints excluded: chain M residue 693 VAL Chi-restraints excluded: chain N residue 55 LEU Chi-restraints excluded: chain N residue 75 LEU Chi-restraints excluded: chain N residue 80 ASN Chi-restraints excluded: chain N residue 184 PHE Chi-restraints excluded: chain N residue 203 THR Chi-restraints excluded: chain N residue 278 ILE Chi-restraints excluded: chain N residue 292 VAL Chi-restraints excluded: chain N residue 312 VAL Chi-restraints excluded: chain N residue 329 ILE Chi-restraints excluded: chain N residue 330 ASP Chi-restraints excluded: chain N residue 334 ILE Chi-restraints excluded: chain N residue 344 VAL Chi-restraints excluded: chain N residue 356 ILE Chi-restraints excluded: chain N residue 360 SER Chi-restraints excluded: chain N residue 373 VAL Chi-restraints excluded: chain N residue 385 THR Chi-restraints excluded: chain N residue 387 LEU Chi-restraints excluded: chain N residue 418 THR Chi-restraints excluded: chain N residue 425 LEU Chi-restraints excluded: chain N residue 445 THR Chi-restraints excluded: chain N residue 454 THR Chi-restraints excluded: chain N residue 475 ASN Chi-restraints excluded: chain N residue 486 PHE Chi-restraints excluded: chain N residue 502 ASP Chi-restraints excluded: chain N residue 512 VAL Chi-restraints excluded: chain N residue 517 THR Chi-restraints excluded: chain N residue 540 LEU Chi-restraints excluded: chain N residue 553 ASN Chi-restraints excluded: chain N residue 576 TYR Chi-restraints excluded: chain N residue 578 LEU Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain N residue 626 ASP Chi-restraints excluded: chain N residue 627 SER Chi-restraints excluded: chain N residue 639 VAL Chi-restraints excluded: chain O residue 56 THR Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 70 LEU Chi-restraints excluded: chain O residue 169 ASN Chi-restraints excluded: chain O residue 170 ASP Chi-restraints excluded: chain O residue 191 ILE Chi-restraints excluded: chain O residue 198 THR Chi-restraints excluded: chain O residue 224 VAL Chi-restraints excluded: chain O residue 256 VAL Chi-restraints excluded: chain O residue 288 ASN Chi-restraints excluded: chain O residue 303 SER Chi-restraints excluded: chain O residue 309 SER Chi-restraints excluded: chain O residue 366 THR Chi-restraints excluded: chain O residue 370 SER Chi-restraints excluded: chain O residue 399 VAL Chi-restraints excluded: chain O residue 459 ILE Chi-restraints excluded: chain O residue 480 ILE Chi-restraints excluded: chain O residue 484 ILE Chi-restraints excluded: chain O residue 499 ILE Chi-restraints excluded: chain O residue 512 VAL Chi-restraints excluded: chain O residue 513 THR Chi-restraints excluded: chain O residue 525 TRP Chi-restraints excluded: chain O residue 567 MET Chi-restraints excluded: chain O residue 588 ASN Chi-restraints excluded: chain O residue 596 THR Chi-restraints excluded: chain O residue 598 VAL Chi-restraints excluded: chain O residue 602 THR Chi-restraints excluded: chain O residue 624 HIS Chi-restraints excluded: chain O residue 638 THR Chi-restraints excluded: chain O residue 642 ASN Chi-restraints excluded: chain O residue 667 THR Chi-restraints excluded: chain O residue 670 THR Chi-restraints excluded: chain O residue 683 LEU Chi-restraints excluded: chain O residue 693 VAL Chi-restraints excluded: chain P residue 69 SER Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 122 SER Chi-restraints excluded: chain P residue 184 PHE Chi-restraints excluded: chain P residue 198 THR Chi-restraints excluded: chain P residue 203 THR Chi-restraints excluded: chain P residue 228 LEU Chi-restraints excluded: chain P residue 235 VAL Chi-restraints excluded: chain P residue 240 LYS Chi-restraints excluded: chain P residue 242 THR Chi-restraints excluded: chain P residue 249 ASN Chi-restraints excluded: chain P residue 256 VAL Chi-restraints excluded: chain P residue 307 VAL Chi-restraints excluded: chain P residue 312 VAL Chi-restraints excluded: chain P residue 329 ILE Chi-restraints excluded: chain P residue 330 ASP Chi-restraints excluded: chain P residue 338 VAL Chi-restraints excluded: chain P residue 344 VAL Chi-restraints excluded: chain P residue 346 VAL Chi-restraints excluded: chain P residue 366 THR Chi-restraints excluded: chain P residue 373 VAL Chi-restraints excluded: chain P residue 418 THR Chi-restraints excluded: chain P residue 475 ASN Chi-restraints excluded: chain P residue 486 PHE Chi-restraints excluded: chain P residue 494 ILE Chi-restraints excluded: chain P residue 549 LEU Chi-restraints excluded: chain P residue 578 LEU Chi-restraints excluded: chain P residue 594 VAL Chi-restraints excluded: chain P residue 597 LEU Chi-restraints excluded: chain P residue 626 ASP Chi-restraints excluded: chain P residue 639 VAL Chi-restraints excluded: chain P residue 649 GLN Chi-restraints excluded: chain P residue 696 VAL Chi-restraints excluded: chain Q residue 84 ILE Chi-restraints excluded: chain Q residue 94 ASN Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 170 ASP Chi-restraints excluded: chain Q residue 173 VAL Chi-restraints excluded: chain Q residue 198 THR Chi-restraints excluded: chain Q residue 224 VAL Chi-restraints excluded: chain Q residue 250 LEU Chi-restraints excluded: chain Q residue 258 SER Chi-restraints excluded: chain Q residue 288 ASN Chi-restraints excluded: chain Q residue 314 ASP Chi-restraints excluded: chain Q residue 324 VAL Chi-restraints excluded: chain Q residue 347 THR Chi-restraints excluded: chain Q residue 348 SER Chi-restraints excluded: chain Q residue 366 THR Chi-restraints excluded: chain Q residue 420 MET Chi-restraints excluded: chain Q residue 459 ILE Chi-restraints excluded: chain Q residue 512 VAL Chi-restraints excluded: chain Q residue 513 THR Chi-restraints excluded: chain Q residue 525 TRP Chi-restraints excluded: chain Q residue 543 ASP Chi-restraints excluded: chain Q residue 582 LEU Chi-restraints excluded: chain Q residue 591 HIS Chi-restraints excluded: chain Q residue 594 VAL Chi-restraints excluded: chain Q residue 598 VAL Chi-restraints excluded: chain Q residue 602 THR Chi-restraints excluded: chain Q residue 635 ILE Chi-restraints excluded: chain Q residue 638 THR Chi-restraints excluded: chain Q residue 667 THR Chi-restraints excluded: chain Q residue 670 THR Chi-restraints excluded: chain Q residue 693 VAL Chi-restraints excluded: chain Q residue 701 VAL Chi-restraints excluded: chain R residue 60 VAL Chi-restraints excluded: chain R residue 81 MET Chi-restraints excluded: chain R residue 122 SER Chi-restraints excluded: chain R residue 154 ILE Chi-restraints excluded: chain R residue 173 VAL Chi-restraints excluded: chain R residue 184 PHE Chi-restraints excluded: chain R residue 198 THR Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 227 LEU Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain R residue 239 GLU Chi-restraints excluded: chain R residue 246 VAL Chi-restraints excluded: chain R residue 249 ASN Chi-restraints excluded: chain R residue 260 VAL Chi-restraints excluded: chain R residue 280 LYS Chi-restraints excluded: chain R residue 292 VAL Chi-restraints excluded: chain R residue 312 VAL Chi-restraints excluded: chain R residue 316 ILE Chi-restraints excluded: chain R residue 317 ILE Chi-restraints excluded: chain R residue 329 ILE Chi-restraints excluded: chain R residue 330 ASP Chi-restraints excluded: chain R residue 338 VAL Chi-restraints excluded: chain R residue 353 THR Chi-restraints excluded: chain R residue 366 THR Chi-restraints excluded: chain R residue 373 VAL Chi-restraints excluded: chain R residue 395 THR Chi-restraints excluded: chain R residue 475 ASN Chi-restraints excluded: chain R residue 486 PHE Chi-restraints excluded: chain R residue 494 ILE Chi-restraints excluded: chain R residue 512 VAL Chi-restraints excluded: chain R residue 549 LEU Chi-restraints excluded: chain R residue 576 TYR Chi-restraints excluded: chain R residue 578 LEU Chi-restraints excluded: chain R residue 596 THR Chi-restraints excluded: chain R residue 626 ASP Chi-restraints excluded: chain R residue 629 GLN Chi-restraints excluded: chain R residue 653 VAL Chi-restraints excluded: chain R residue 690 ASP Chi-restraints excluded: chain R residue 699 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1152 random chunks: chunk 1010 optimal weight: 0.7980 chunk 1063 optimal weight: 0.8980 chunk 970 optimal weight: 9.9990 chunk 1034 optimal weight: 10.0000 chunk 622 optimal weight: 0.2980 chunk 450 optimal weight: 0.7980 chunk 812 optimal weight: 0.5980 chunk 317 optimal weight: 2.9990 chunk 934 optimal weight: 4.9990 chunk 978 optimal weight: 9.9990 chunk 1031 optimal weight: 5.9990 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 251 ASN B 290 ASN ** C 450 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 642 ASN ** D 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 290 ASN D 327 ASN ** D 450 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 524 GLN E 251 ASN ** E 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 290 ASN F 327 ASN ** F 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 588 ASN I 138 ASN ** I 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 524 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 464 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 649 GLN ** K 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 237 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 440 ASN L 284 ASN L 524 GLN ** M 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 529 GLN ** M 629 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 474 ASN ** O 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 529 GLN P 284 ASN ** Q 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6715 moved from start: 0.6893 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.073 93420 Z= 0.158 Angle : 0.579 13.666 127602 Z= 0.289 Chirality : 0.046 0.202 14148 Planarity : 0.005 0.061 16596 Dihedral : 7.602 127.505 13634 Min Nonbonded Distance : 2.051 Molprobity Statistics. All-atom Clashscore : 12.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.80 % Favored : 95.20 % Rotamer: Outliers : 4.16 % Allowed : 28.32 % Favored : 67.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.88 (0.08), residues: 11646 helix: 0.50 (0.09), residues: 3600 sheet: -0.26 (0.13), residues: 1575 loop : -1.32 (0.08), residues: 6471 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP K 590 HIS 0.007 0.001 HIS J 390 PHE 0.028 0.001 PHE D 265 TYR 0.050 0.001 TYR C 378 ARG 0.026 0.000 ARG F 289 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1721 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 405 poor density : 1316 time to evaluate : 7.999 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: A 102 MET cc_start: 0.7880 (mmm) cc_final: 0.7512 (mmt) REVERT: B 450 GLN cc_start: 0.6282 (tt0) cc_final: 0.6067 (tt0) REVERT: C 157 LEU cc_start: 0.8028 (mp) cc_final: 0.7821 (mt) REVERT: C 167 PHE cc_start: 0.6346 (m-80) cc_final: 0.6025 (m-80) REVERT: C 299 ILE cc_start: 0.7696 (OUTLIER) cc_final: 0.7325 (tp) REVERT: C 376 LEU cc_start: 0.7096 (OUTLIER) cc_final: 0.6784 (mt) REVERT: C 399 VAL cc_start: 0.8011 (OUTLIER) cc_final: 0.7657 (m) REVERT: C 408 ARG cc_start: 0.6748 (ttt-90) cc_final: 0.6403 (mmt180) REVERT: C 552 MET cc_start: 0.6784 (tpp) cc_final: 0.6268 (tmm) REVERT: D 84 ILE cc_start: 0.4632 (mm) cc_final: 0.4290 (tp) REVERT: D 153 MET cc_start: 0.8136 (ttp) cc_final: 0.7838 (ttm) REVERT: D 342 LYS cc_start: 0.8104 (mptp) cc_final: 0.6892 (ttpt) REVERT: D 432 ARG cc_start: 0.4250 (ptp90) cc_final: 0.3004 (tmt170) REVERT: D 443 THR cc_start: 0.8406 (OUTLIER) cc_final: 0.8156 (m) REVERT: D 486 PHE cc_start: 0.6059 (OUTLIER) cc_final: 0.4789 (t80) REVERT: D 492 ILE cc_start: 0.8055 (mt) cc_final: 0.7751 (mt) REVERT: D 540 LEU cc_start: 0.4849 (OUTLIER) cc_final: 0.4628 (mm) REVERT: D 567 MET cc_start: 0.4904 (tpt) cc_final: 0.4527 (tpt) REVERT: E 251 ASN cc_start: 0.3325 (OUTLIER) cc_final: 0.2457 (m-40) REVERT: E 362 ILE cc_start: 0.8203 (mp) cc_final: 0.7865 (mt) REVERT: E 453 MET cc_start: 0.5618 (ttm) cc_final: 0.5299 (mtt) REVERT: E 489 GLU cc_start: 0.4897 (OUTLIER) cc_final: 0.3835 (tm-30) REVERT: E 523 GLN cc_start: 0.7614 (mt0) cc_final: 0.6305 (mp-120) REVERT: E 552 MET cc_start: 0.7681 (tpp) cc_final: 0.6893 (mtp) REVERT: F 91 SER cc_start: 0.8225 (t) cc_final: 0.7705 (p) REVERT: F 239 GLU cc_start: 0.4027 (OUTLIER) cc_final: 0.1982 (tt0) REVERT: F 267 MET cc_start: 0.8018 (mtm) cc_final: 0.7352 (mpp) REVERT: F 342 LYS cc_start: 0.7679 (mptp) cc_final: 0.6850 (ttpt) REVERT: F 557 ARG cc_start: 0.7662 (ttm170) cc_final: 0.6851 (tpp-160) REVERT: F 677 ARG cc_start: 0.6356 (tpt170) cc_final: 0.5883 (mmm-85) REVERT: G 413 MET cc_start: 0.6665 (tpt) cc_final: 0.6418 (tpt) REVERT: G 431 HIS cc_start: 0.6511 (OUTLIER) cc_final: 0.5241 (m-70) REVERT: G 453 MET cc_start: 0.5454 (ttm) cc_final: 0.5119 (mtt) REVERT: G 552 MET cc_start: 0.7005 (tpt) cc_final: 0.6510 (tpt) REVERT: G 571 LEU cc_start: 0.5563 (OUTLIER) cc_final: 0.4788 (tt) REVERT: G 617 TYR cc_start: 0.5121 (t80) cc_final: 0.4766 (t80) REVERT: G 625 LEU cc_start: 0.7260 (tp) cc_final: 0.6934 (mt) REVERT: H 195 ARG cc_start: 0.6461 (ttt90) cc_final: 0.6193 (ttt90) REVERT: H 230 LYS cc_start: 0.5285 (mptt) cc_final: 0.4858 (mppt) REVERT: H 342 LYS cc_start: 0.8102 (mptp) cc_final: 0.7038 (tttt) REVERT: H 368 LEU cc_start: 0.7372 (mt) cc_final: 0.7148 (mt) REVERT: H 371 ILE cc_start: 0.8335 (mm) cc_final: 0.8094 (mm) REVERT: H 432 ARG cc_start: 0.4639 (ptp90) cc_final: 0.3462 (ttp80) REVERT: H 443 THR cc_start: 0.8217 (OUTLIER) cc_final: 0.7998 (m) REVERT: H 452 MET cc_start: 0.5673 (mtm) cc_final: 0.5428 (mtm) REVERT: H 486 PHE cc_start: 0.6751 (OUTLIER) cc_final: 0.5746 (t80) REVERT: H 492 ILE cc_start: 0.8306 (OUTLIER) cc_final: 0.8029 (mp) REVERT: I 169 ASN cc_start: 0.6542 (OUTLIER) cc_final: 0.5749 (m-40) REVERT: I 267 MET cc_start: 0.5816 (mmp) cc_final: 0.5569 (mmp) REVERT: J 70 LEU cc_start: 0.6554 (OUTLIER) cc_final: 0.5571 (tt) REVERT: J 195 ARG cc_start: 0.6582 (ttt180) cc_final: 0.6243 (ttm170) REVERT: J 420 MET cc_start: 0.5966 (mmt) cc_final: 0.5621 (mmt) REVERT: J 607 GLU cc_start: 0.6642 (tt0) cc_final: 0.6437 (tt0) REVERT: J 696 VAL cc_start: 0.5456 (t) cc_final: 0.5185 (m) REVERT: K 102 MET cc_start: 0.7608 (mmm) cc_final: 0.7338 (mmm) REVERT: K 113 GLU cc_start: 0.7405 (OUTLIER) cc_final: 0.6661 (mm-30) REVERT: K 399 VAL cc_start: 0.7726 (OUTLIER) cc_final: 0.7515 (t) REVERT: K 565 LEU cc_start: 0.7794 (mt) cc_final: 0.7392 (mt) REVERT: K 698 ILE cc_start: 0.5754 (mt) cc_final: 0.5386 (mt) REVERT: L 91 SER cc_start: 0.8027 (t) cc_final: 0.7322 (p) REVERT: L 203 THR cc_start: 0.7399 (OUTLIER) cc_final: 0.6996 (p) REVERT: L 216 GLN cc_start: 0.7166 (tp40) cc_final: 0.6586 (tt0) REVERT: L 342 LYS cc_start: 0.7894 (mptp) cc_final: 0.7356 (ttpt) REVERT: L 452 MET cc_start: 0.6966 (mtm) cc_final: 0.5752 (mmt) REVERT: L 520 PRO cc_start: 0.4275 (Cg_exo) cc_final: 0.3943 (Cg_endo) REVERT: L 677 ARG cc_start: 0.5931 (mmm160) cc_final: 0.5455 (mmm160) REVERT: M 267 MET cc_start: 0.6426 (mmt) cc_final: 0.6003 (mmt) REVERT: M 299 ILE cc_start: 0.7455 (OUTLIER) cc_final: 0.7044 (tp) REVERT: M 362 ILE cc_start: 0.7615 (mp) cc_final: 0.6941 (mt) REVERT: M 453 MET cc_start: 0.5649 (ttm) cc_final: 0.5375 (mtt) REVERT: M 694 ASN cc_start: 0.7972 (t0) cc_final: 0.7348 (p0) REVERT: N 146 MET cc_start: 0.7548 (mtp) cc_final: 0.7065 (ttm) REVERT: N 203 THR cc_start: 0.6846 (OUTLIER) cc_final: 0.6507 (p) REVERT: N 230 LYS cc_start: 0.5465 (mptt) cc_final: 0.5039 (mmtp) REVERT: N 267 MET cc_start: 0.7900 (mpp) cc_final: 0.7563 (mpp) REVERT: N 335 MET cc_start: 0.5594 (tpp) cc_final: 0.5324 (tpp) REVERT: N 342 LYS cc_start: 0.7958 (mptp) cc_final: 0.7116 (tttt) REVERT: N 486 PHE cc_start: 0.5466 (OUTLIER) cc_final: 0.3597 (t80) REVERT: N 501 ARG cc_start: 0.8128 (OUTLIER) cc_final: 0.7227 (ttp80) REVERT: N 540 LEU cc_start: 0.5107 (OUTLIER) cc_final: 0.4870 (mm) REVERT: N 553 ASN cc_start: 0.8391 (t0) cc_final: 0.8136 (t0) REVERT: N 554 GLN cc_start: 0.7221 (tm-30) cc_final: 0.6702 (tp40) REVERT: N 590 TRP cc_start: 0.6631 (p-90) cc_final: 0.6402 (p-90) REVERT: O 58 ASP cc_start: 0.7819 (m-30) cc_final: 0.7440 (m-30) REVERT: O 102 MET cc_start: 0.8024 (mmm) cc_final: 0.7683 (mmp) REVERT: O 530 LYS cc_start: 0.8459 (mmmt) cc_final: 0.8117 (mmmt) REVERT: P 184 PHE cc_start: 0.4894 (OUTLIER) cc_final: 0.4576 (t80) REVERT: P 202 ILE cc_start: 0.5355 (mp) cc_final: 0.4829 (mm) REVERT: P 377 VAL cc_start: 0.7650 (m) cc_final: 0.7363 (t) REVERT: P 379 ASN cc_start: 0.7950 (t0) cc_final: 0.7701 (t0) REVERT: P 474 ASN cc_start: 0.6589 (t0) cc_final: 0.6348 (t0) REVERT: P 486 PHE cc_start: 0.4592 (OUTLIER) cc_final: 0.4024 (t80) REVERT: P 567 MET cc_start: 0.6322 (tpt) cc_final: 0.5970 (tpt) REVERT: Q 94 ASN cc_start: 0.7617 (OUTLIER) cc_final: 0.7172 (p0) REVERT: Q 420 MET cc_start: 0.6910 (OUTLIER) cc_final: 0.6674 (mtt) REVERT: Q 582 LEU cc_start: 0.6570 (OUTLIER) cc_final: 0.6366 (tt) REVERT: Q 702 ASN cc_start: 0.6571 (m110) cc_final: 0.5312 (t0) REVERT: R 91 SER cc_start: 0.8340 (t) cc_final: 0.7894 (p) REVERT: R 240 LYS cc_start: 0.5537 (mmtm) cc_final: 0.4935 (mmtt) REVERT: R 342 LYS cc_start: 0.7540 (mptp) cc_final: 0.6819 (tttt) REVERT: R 451 LEU cc_start: 0.6859 (tt) cc_final: 0.5609 (mp) REVERT: R 549 LEU cc_start: 0.6853 (OUTLIER) cc_final: 0.6134 (mt) REVERT: R 567 MET cc_start: 0.6332 (tpt) cc_final: 0.5902 (mmm) REVERT: R 629 GLN cc_start: 0.5371 (OUTLIER) cc_final: 0.4730 (pm20) outliers start: 405 outliers final: 302 residues processed: 1634 average time/residue: 0.8138 time to fit residues: 2316.8542 Evaluate side-chains 1562 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 333 poor density : 1229 time to evaluate : 7.664 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 70 LEU Chi-restraints excluded: chain A residue 170 ASP Chi-restraints excluded: chain A residue 202 ILE Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 314 ASP Chi-restraints excluded: chain A residue 366 THR Chi-restraints excluded: chain A residue 422 PHE Chi-restraints excluded: chain A residue 452 MET Chi-restraints excluded: chain A residue 457 VAL Chi-restraints excluded: chain A residue 459 ILE Chi-restraints excluded: chain A residue 484 ILE Chi-restraints excluded: chain A residue 499 ILE Chi-restraints excluded: chain A residue 502 ASP Chi-restraints excluded: chain A residue 513 THR Chi-restraints excluded: chain A residue 598 VAL Chi-restraints excluded: chain A residue 624 HIS Chi-restraints excluded: chain A residue 638 THR Chi-restraints excluded: chain A residue 683 LEU Chi-restraints excluded: chain A residue 693 VAL Chi-restraints excluded: chain B residue 159 LEU Chi-restraints excluded: chain B residue 203 THR Chi-restraints excluded: chain B residue 249 ASN Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 316 ILE Chi-restraints excluded: chain B residue 334 ILE Chi-restraints excluded: chain B residue 353 THR Chi-restraints excluded: chain B residue 360 SER Chi-restraints excluded: chain B residue 371 ILE Chi-restraints excluded: chain B residue 430 PHE Chi-restraints excluded: chain B residue 475 ASN Chi-restraints excluded: chain B residue 486 PHE Chi-restraints excluded: chain B residue 494 ILE Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 549 LEU Chi-restraints excluded: chain B residue 578 LEU Chi-restraints excluded: chain B residue 594 VAL Chi-restraints excluded: chain B residue 626 ASP Chi-restraints excluded: chain B residue 694 ASN Chi-restraints excluded: chain C residue 70 LEU Chi-restraints excluded: chain C residue 84 ILE Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 224 VAL Chi-restraints excluded: chain C residue 263 SER Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 316 ILE Chi-restraints excluded: chain C residue 346 VAL Chi-restraints excluded: chain C residue 373 VAL Chi-restraints excluded: chain C residue 376 LEU Chi-restraints excluded: chain C residue 399 VAL Chi-restraints excluded: chain C residue 420 MET Chi-restraints excluded: chain C residue 445 THR Chi-restraints excluded: chain C residue 452 MET Chi-restraints excluded: chain C residue 457 VAL Chi-restraints excluded: chain C residue 484 ILE Chi-restraints excluded: chain C residue 513 THR Chi-restraints excluded: chain C residue 624 HIS Chi-restraints excluded: chain C residue 642 ASN Chi-restraints excluded: chain C residue 690 ASP Chi-restraints excluded: chain D residue 80 ASN Chi-restraints excluded: chain D residue 312 VAL Chi-restraints excluded: chain D residue 329 ILE Chi-restraints excluded: chain D residue 330 ASP Chi-restraints excluded: chain D residue 334 ILE Chi-restraints excluded: chain D residue 371 ILE Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 430 PHE Chi-restraints excluded: chain D residue 443 THR Chi-restraints excluded: chain D residue 464 GLN Chi-restraints excluded: chain D residue 475 ASN Chi-restraints excluded: chain D residue 486 PHE Chi-restraints excluded: chain D residue 494 ILE Chi-restraints excluded: chain D residue 512 VAL Chi-restraints excluded: chain D residue 540 LEU Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 576 TYR Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 594 VAL Chi-restraints excluded: chain D residue 626 ASP Chi-restraints excluded: chain D residue 694 ASN Chi-restraints excluded: chain D residue 699 LEU Chi-restraints excluded: chain E residue 169 ASN Chi-restraints excluded: chain E residue 170 ASP Chi-restraints excluded: chain E residue 198 THR Chi-restraints excluded: chain E residue 224 VAL Chi-restraints excluded: chain E residue 230 LYS Chi-restraints excluded: chain E residue 251 ASN Chi-restraints excluded: chain E residue 399 VAL Chi-restraints excluded: chain E residue 459 ILE Chi-restraints excluded: chain E residue 489 GLU Chi-restraints excluded: chain E residue 499 ILE Chi-restraints excluded: chain E residue 582 LEU Chi-restraints excluded: chain E residue 594 VAL Chi-restraints excluded: chain E residue 598 VAL Chi-restraints excluded: chain E residue 602 THR Chi-restraints excluded: chain E residue 638 THR Chi-restraints excluded: chain E residue 667 THR Chi-restraints excluded: chain E residue 683 LEU Chi-restraints excluded: chain E residue 693 VAL Chi-restraints excluded: chain F residue 60 VAL Chi-restraints excluded: chain F residue 71 LEU Chi-restraints excluded: chain F residue 94 ASN Chi-restraints excluded: chain F residue 222 GLU Chi-restraints excluded: chain F residue 239 GLU Chi-restraints excluded: chain F residue 260 VAL Chi-restraints excluded: chain F residue 312 VAL Chi-restraints excluded: chain F residue 316 ILE Chi-restraints excluded: chain F residue 353 THR Chi-restraints excluded: chain F residue 360 SER Chi-restraints excluded: chain F residue 418 THR Chi-restraints excluded: chain F residue 425 LEU Chi-restraints excluded: chain F residue 475 ASN Chi-restraints excluded: chain F residue 486 PHE Chi-restraints excluded: chain F residue 512 VAL Chi-restraints excluded: chain F residue 522 ASP Chi-restraints excluded: chain F residue 573 ASP Chi-restraints excluded: chain F residue 578 LEU Chi-restraints excluded: chain F residue 594 VAL Chi-restraints excluded: chain F residue 629 GLN Chi-restraints excluded: chain F residue 638 THR Chi-restraints excluded: chain F residue 653 VAL Chi-restraints excluded: chain G residue 70 LEU Chi-restraints excluded: chain G residue 83 ILE Chi-restraints excluded: chain G residue 112 ASN Chi-restraints excluded: chain G residue 188 LEU Chi-restraints excluded: chain G residue 227 LEU Chi-restraints excluded: chain G residue 274 ASP Chi-restraints excluded: chain G residue 299 ILE Chi-restraints excluded: chain G residue 366 THR Chi-restraints excluded: chain G residue 431 HIS Chi-restraints excluded: chain G residue 452 MET Chi-restraints excluded: chain G residue 457 VAL Chi-restraints excluded: chain G residue 522 ASP Chi-restraints excluded: chain G residue 571 LEU Chi-restraints excluded: chain G residue 596 THR Chi-restraints excluded: chain G residue 598 VAL Chi-restraints excluded: chain G residue 680 ASP Chi-restraints excluded: chain G residue 683 LEU Chi-restraints excluded: chain G residue 698 ILE Chi-restraints excluded: chain H residue 312 VAL Chi-restraints excluded: chain H residue 316 ILE Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 338 VAL Chi-restraints excluded: chain H residue 443 THR Chi-restraints excluded: chain H residue 486 PHE Chi-restraints excluded: chain H residue 492 ILE Chi-restraints excluded: chain H residue 494 ILE Chi-restraints excluded: chain H residue 578 LEU Chi-restraints excluded: chain H residue 594 VAL Chi-restraints excluded: chain H residue 597 LEU Chi-restraints excluded: chain H residue 680 ASP Chi-restraints excluded: chain I residue 70 LEU Chi-restraints excluded: chain I residue 160 VAL Chi-restraints excluded: chain I residue 169 ASN Chi-restraints excluded: chain I residue 188 LEU Chi-restraints excluded: chain I residue 198 THR Chi-restraints excluded: chain I residue 355 THR Chi-restraints excluded: chain I residue 375 ASN Chi-restraints excluded: chain I residue 387 LEU Chi-restraints excluded: chain I residue 399 VAL Chi-restraints excluded: chain I residue 436 ASN Chi-restraints excluded: chain I residue 594 VAL Chi-restraints excluded: chain I residue 598 VAL Chi-restraints excluded: chain I residue 602 THR Chi-restraints excluded: chain I residue 639 VAL Chi-restraints excluded: chain I residue 693 VAL Chi-restraints excluded: chain I residue 698 ILE Chi-restraints excluded: chain J residue 70 LEU Chi-restraints excluded: chain J residue 80 ASN Chi-restraints excluded: chain J residue 159 LEU Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 249 ASN Chi-restraints excluded: chain J residue 312 VAL Chi-restraints excluded: chain J residue 316 ILE Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 338 VAL Chi-restraints excluded: chain J residue 360 SER Chi-restraints excluded: chain J residue 387 LEU Chi-restraints excluded: chain J residue 418 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 475 ASN Chi-restraints excluded: chain J residue 480 ILE Chi-restraints excluded: chain J residue 484 ILE Chi-restraints excluded: chain J residue 486 PHE Chi-restraints excluded: chain J residue 494 ILE Chi-restraints excluded: chain J residue 512 VAL Chi-restraints excluded: chain J residue 568 VAL Chi-restraints excluded: chain J residue 578 LEU Chi-restraints excluded: chain J residue 594 VAL Chi-restraints excluded: chain J residue 649 GLN Chi-restraints excluded: chain J residue 653 VAL Chi-restraints excluded: chain J residue 655 ASP Chi-restraints excluded: chain J residue 699 LEU Chi-restraints excluded: chain K residue 113 GLU Chi-restraints excluded: chain K residue 191 ILE Chi-restraints excluded: chain K residue 198 THR Chi-restraints excluded: chain K residue 210 LEU Chi-restraints excluded: chain K residue 307 VAL Chi-restraints excluded: chain K residue 314 ASP Chi-restraints excluded: chain K residue 387 LEU Chi-restraints excluded: chain K residue 399 VAL Chi-restraints excluded: chain K residue 436 ASN Chi-restraints excluded: chain K residue 445 THR Chi-restraints excluded: chain K residue 478 THR Chi-restraints excluded: chain K residue 582 LEU Chi-restraints excluded: chain K residue 594 VAL Chi-restraints excluded: chain K residue 596 THR Chi-restraints excluded: chain K residue 693 VAL Chi-restraints excluded: chain K residue 695 ASP Chi-restraints excluded: chain L residue 133 THR Chi-restraints excluded: chain L residue 198 THR Chi-restraints excluded: chain L residue 203 THR Chi-restraints excluded: chain L residue 246 VAL Chi-restraints excluded: chain L residue 316 ILE Chi-restraints excluded: chain L residue 329 ILE Chi-restraints excluded: chain L residue 360 SER Chi-restraints excluded: chain L residue 475 ASN Chi-restraints excluded: chain L residue 486 PHE Chi-restraints excluded: chain L residue 494 ILE Chi-restraints excluded: chain L residue 512 VAL Chi-restraints excluded: chain L residue 576 TYR Chi-restraints excluded: chain L residue 578 LEU Chi-restraints excluded: chain L residue 626 ASP Chi-restraints excluded: chain L residue 653 VAL Chi-restraints excluded: chain L residue 690 ASP Chi-restraints excluded: chain M residue 84 ILE Chi-restraints excluded: chain M residue 153 MET Chi-restraints excluded: chain M residue 188 LEU Chi-restraints excluded: chain M residue 198 THR Chi-restraints excluded: chain M residue 274 ASP Chi-restraints excluded: chain M residue 288 ASN Chi-restraints excluded: chain M residue 299 ILE Chi-restraints excluded: chain M residue 309 SER Chi-restraints excluded: chain M residue 422 PHE Chi-restraints excluded: chain M residue 445 THR Chi-restraints excluded: chain M residue 457 VAL Chi-restraints excluded: chain M residue 502 ASP Chi-restraints excluded: chain M residue 594 VAL Chi-restraints excluded: chain M residue 624 HIS Chi-restraints excluded: chain M residue 681 LEU Chi-restraints excluded: chain M residue 683 LEU Chi-restraints excluded: chain N residue 55 LEU Chi-restraints excluded: chain N residue 80 ASN Chi-restraints excluded: chain N residue 203 THR Chi-restraints excluded: chain N residue 312 VAL Chi-restraints excluded: chain N residue 329 ILE Chi-restraints excluded: chain N residue 344 VAL Chi-restraints excluded: chain N residue 373 VAL Chi-restraints excluded: chain N residue 385 THR Chi-restraints excluded: chain N residue 396 ILE Chi-restraints excluded: chain N residue 418 THR Chi-restraints excluded: chain N residue 425 LEU Chi-restraints excluded: chain N residue 454 THR Chi-restraints excluded: chain N residue 486 PHE Chi-restraints excluded: chain N residue 501 ARG Chi-restraints excluded: chain N residue 502 ASP Chi-restraints excluded: chain N residue 512 VAL Chi-restraints excluded: chain N residue 540 LEU Chi-restraints excluded: chain N residue 576 TYR Chi-restraints excluded: chain N residue 578 LEU Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain N residue 626 ASP Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 198 THR Chi-restraints excluded: chain O residue 224 VAL Chi-restraints excluded: chain O residue 288 ASN Chi-restraints excluded: chain O residue 370 SER Chi-restraints excluded: chain O residue 399 VAL Chi-restraints excluded: chain O residue 457 VAL Chi-restraints excluded: chain O residue 484 ILE Chi-restraints excluded: chain O residue 567 MET Chi-restraints excluded: chain O residue 588 ASN Chi-restraints excluded: chain O residue 598 VAL Chi-restraints excluded: chain O residue 602 THR Chi-restraints excluded: chain O residue 617 TYR Chi-restraints excluded: chain O residue 624 HIS Chi-restraints excluded: chain O residue 638 THR Chi-restraints excluded: chain O residue 667 THR Chi-restraints excluded: chain O residue 683 LEU Chi-restraints excluded: chain O residue 693 VAL Chi-restraints excluded: chain P residue 69 SER Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 122 SER Chi-restraints excluded: chain P residue 184 PHE Chi-restraints excluded: chain P residue 198 THR Chi-restraints excluded: chain P residue 249 ASN Chi-restraints excluded: chain P residue 312 VAL Chi-restraints excluded: chain P residue 329 ILE Chi-restraints excluded: chain P residue 338 VAL Chi-restraints excluded: chain P residue 344 VAL Chi-restraints excluded: chain P residue 373 VAL Chi-restraints excluded: chain P residue 486 PHE Chi-restraints excluded: chain P residue 494 ILE Chi-restraints excluded: chain P residue 549 LEU Chi-restraints excluded: chain P residue 578 LEU Chi-restraints excluded: chain P residue 594 VAL Chi-restraints excluded: chain P residue 626 ASP Chi-restraints excluded: chain Q residue 84 ILE Chi-restraints excluded: chain Q residue 94 ASN Chi-restraints excluded: chain Q residue 198 THR Chi-restraints excluded: chain Q residue 250 LEU Chi-restraints excluded: chain Q residue 288 ASN Chi-restraints excluded: chain Q residue 314 ASP Chi-restraints excluded: chain Q residue 366 THR Chi-restraints excluded: chain Q residue 387 LEU Chi-restraints excluded: chain Q residue 420 MET Chi-restraints excluded: chain Q residue 459 ILE Chi-restraints excluded: chain Q residue 484 ILE Chi-restraints excluded: chain Q residue 582 LEU Chi-restraints excluded: chain Q residue 591 HIS Chi-restraints excluded: chain Q residue 598 VAL Chi-restraints excluded: chain Q residue 602 THR Chi-restraints excluded: chain Q residue 638 THR Chi-restraints excluded: chain R residue 60 VAL Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain R residue 249 ASN Chi-restraints excluded: chain R residue 260 VAL Chi-restraints excluded: chain R residue 312 VAL Chi-restraints excluded: chain R residue 316 ILE Chi-restraints excluded: chain R residue 329 ILE Chi-restraints excluded: chain R residue 338 VAL Chi-restraints excluded: chain R residue 373 VAL Chi-restraints excluded: chain R residue 395 THR Chi-restraints excluded: chain R residue 475 ASN Chi-restraints excluded: chain R residue 494 ILE Chi-restraints excluded: chain R residue 512 VAL Chi-restraints excluded: chain R residue 549 LEU Chi-restraints excluded: chain R residue 578 LEU Chi-restraints excluded: chain R residue 626 ASP Chi-restraints excluded: chain R residue 629 GLN Chi-restraints excluded: chain R residue 653 VAL Chi-restraints excluded: chain R residue 699 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1152 random chunks: chunk 679 optimal weight: 4.9990 chunk 1094 optimal weight: 5.9990 chunk 667 optimal weight: 0.9990 chunk 519 optimal weight: 4.9990 chunk 760 optimal weight: 1.9990 chunk 1147 optimal weight: 2.9990 chunk 1056 optimal weight: 4.9990 chunk 913 optimal weight: 7.9990 chunk 94 optimal weight: 0.9980 chunk 705 optimal weight: 1.9990 chunk 560 optimal weight: 0.9990 overall best weight: 1.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 290 ASN ** C 450 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 642 ASN ** D 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 321 ASN ** D 450 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 524 GLN ** E 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 412 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 524 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 464 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 92 HIS K 440 ASN L 169 ASN L 284 ASN L 524 GLN ** M 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 529 GLN ** O 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 529 GLN P 591 HIS ** Q 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 580 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6721 moved from start: 0.6908 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.222 93420 Z= 0.230 Angle : 0.657 59.199 127602 Z= 0.341 Chirality : 0.048 1.358 14148 Planarity : 0.005 0.181 16596 Dihedral : 7.599 127.462 13634 Min Nonbonded Distance : 1.871 Molprobity Statistics. All-atom Clashscore : 13.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.01 % Favored : 94.99 % Rotamer: Outliers : 3.87 % Allowed : 28.72 % Favored : 67.41 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.88 (0.08), residues: 11646 helix: 0.49 (0.09), residues: 3600 sheet: -0.23 (0.13), residues: 1575 loop : -1.31 (0.08), residues: 6471 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP E 125 HIS 0.006 0.001 HIS J 390 PHE 0.034 0.001 PHE R 685 TYR 0.046 0.001 TYR R 687 ARG 0.047 0.000 ARG F 211 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 23292 Ramachandran restraints generated. 11646 Oldfield, 0 Emsley, 11646 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1606 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 377 poor density : 1229 time to evaluate : 7.836 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: A 102 MET cc_start: 0.7890 (mmm) cc_final: 0.7521 (mmt) REVERT: B 450 GLN cc_start: 0.6290 (tt0) cc_final: 0.6070 (tt0) REVERT: C 157 LEU cc_start: 0.8031 (mp) cc_final: 0.7813 (mt) REVERT: C 167 PHE cc_start: 0.6348 (m-80) cc_final: 0.6028 (m-80) REVERT: C 376 LEU cc_start: 0.7077 (OUTLIER) cc_final: 0.6791 (mt) REVERT: C 399 VAL cc_start: 0.8027 (OUTLIER) cc_final: 0.7659 (m) REVERT: C 408 ARG cc_start: 0.6759 (ttt-90) cc_final: 0.6404 (mmt180) REVERT: C 552 MET cc_start: 0.6789 (tpp) cc_final: 0.6275 (tmm) REVERT: D 84 ILE cc_start: 0.4623 (mm) cc_final: 0.4297 (tp) REVERT: D 153 MET cc_start: 0.8128 (ttp) cc_final: 0.7844 (ttm) REVERT: D 342 LYS cc_start: 0.8110 (mptp) cc_final: 0.6894 (ttpt) REVERT: D 432 ARG cc_start: 0.4258 (ptp90) cc_final: 0.3006 (tmt170) REVERT: D 443 THR cc_start: 0.8406 (OUTLIER) cc_final: 0.8161 (m) REVERT: D 486 PHE cc_start: 0.6047 (OUTLIER) cc_final: 0.4784 (t80) REVERT: D 492 ILE cc_start: 0.8038 (mt) cc_final: 0.7749 (mt) REVERT: D 540 LEU cc_start: 0.4852 (OUTLIER) cc_final: 0.4628 (mm) REVERT: D 554 GLN cc_start: 0.7441 (tm-30) cc_final: 0.6721 (tp40) REVERT: D 567 MET cc_start: 0.4915 (tpt) cc_final: 0.4516 (tpt) REVERT: E 362 ILE cc_start: 0.8215 (mp) cc_final: 0.7849 (mt) REVERT: E 453 MET cc_start: 0.5604 (ttm) cc_final: 0.5300 (mtt) REVERT: E 476 LEU cc_start: 0.6664 (OUTLIER) cc_final: 0.6163 (pp) REVERT: E 489 GLU cc_start: 0.4904 (OUTLIER) cc_final: 0.3843 (tm-30) REVERT: E 523 GLN cc_start: 0.7612 (mt0) cc_final: 0.6311 (mp-120) REVERT: E 552 MET cc_start: 0.7680 (tpp) cc_final: 0.6898 (mtp) REVERT: F 91 SER cc_start: 0.8234 (t) cc_final: 0.7715 (p) REVERT: F 239 GLU cc_start: 0.4035 (OUTLIER) cc_final: 0.1991 (tt0) REVERT: F 267 MET cc_start: 0.8016 (mtm) cc_final: 0.7356 (mpp) REVERT: F 342 LYS cc_start: 0.7664 (mptp) cc_final: 0.6852 (ttpt) REVERT: F 557 ARG cc_start: 0.7650 (ttm170) cc_final: 0.6850 (tpp-160) REVERT: F 677 ARG cc_start: 0.6365 (tpt170) cc_final: 0.5893 (mmm-85) REVERT: G 413 MET cc_start: 0.6688 (tpt) cc_final: 0.6420 (tpt) REVERT: G 431 HIS cc_start: 0.6533 (OUTLIER) cc_final: 0.5248 (m-70) REVERT: G 453 MET cc_start: 0.5454 (ttm) cc_final: 0.5122 (mtt) REVERT: G 552 MET cc_start: 0.7016 (tpt) cc_final: 0.6515 (tpt) REVERT: G 571 LEU cc_start: 0.5540 (OUTLIER) cc_final: 0.4793 (tt) REVERT: G 617 TYR cc_start: 0.5145 (t80) cc_final: 0.4776 (t80) REVERT: G 625 LEU cc_start: 0.7245 (tp) cc_final: 0.6939 (mt) REVERT: H 195 ARG cc_start: 0.6466 (ttt90) cc_final: 0.6186 (ttt90) REVERT: H 203 THR cc_start: 0.6702 (OUTLIER) cc_final: 0.6390 (p) REVERT: H 230 LYS cc_start: 0.5297 (mptt) cc_final: 0.4867 (mppt) REVERT: H 342 LYS cc_start: 0.8110 (mptp) cc_final: 0.6858 (ttpt) REVERT: H 368 LEU cc_start: 0.7373 (mt) cc_final: 0.7157 (mt) REVERT: H 371 ILE cc_start: 0.8322 (mm) cc_final: 0.8106 (mm) REVERT: H 432 ARG cc_start: 0.4576 (ptp90) cc_final: 0.3420 (ttp80) REVERT: H 443 THR cc_start: 0.8203 (OUTLIER) cc_final: 0.7983 (m) REVERT: H 452 MET cc_start: 0.5679 (mtm) cc_final: 0.5420 (mtm) REVERT: H 486 PHE cc_start: 0.6748 (OUTLIER) cc_final: 0.5743 (t80) REVERT: H 492 ILE cc_start: 0.8287 (OUTLIER) cc_final: 0.7991 (mp) REVERT: I 169 ASN cc_start: 0.6534 (OUTLIER) cc_final: 0.5749 (m-40) REVERT: J 70 LEU cc_start: 0.6556 (OUTLIER) cc_final: 0.5567 (tt) REVERT: J 195 ARG cc_start: 0.6575 (ttt180) cc_final: 0.6256 (ttm170) REVERT: J 420 MET cc_start: 0.6169 (mmt) cc_final: 0.5763 (mmt) REVERT: J 452 MET cc_start: 0.6376 (mtm) cc_final: 0.5026 (mmt) REVERT: J 696 VAL cc_start: 0.5452 (t) cc_final: 0.5191 (m) REVERT: K 102 MET cc_start: 0.7591 (mmm) cc_final: 0.7338 (mmm) REVERT: K 113 GLU cc_start: 0.7417 (OUTLIER) cc_final: 0.6663 (mm-30) REVERT: K 565 LEU cc_start: 0.7793 (mt) cc_final: 0.7397 (mt) REVERT: K 698 ILE cc_start: 0.5691 (mt) cc_final: 0.5402 (mt) REVERT: L 91 SER cc_start: 0.8037 (t) cc_final: 0.7328 (p) REVERT: L 203 THR cc_start: 0.7361 (OUTLIER) cc_final: 0.6988 (p) REVERT: L 216 GLN cc_start: 0.7164 (tp40) cc_final: 0.6588 (tt0) REVERT: L 342 LYS cc_start: 0.7907 (mptp) cc_final: 0.7356 (ttpt) REVERT: L 452 MET cc_start: 0.6956 (mtm) cc_final: 0.5756 (mmt) REVERT: L 520 PRO cc_start: 0.4257 (Cg_exo) cc_final: 0.3925 (Cg_endo) REVERT: M 267 MET cc_start: 0.6442 (mmt) cc_final: 0.6002 (mmt) REVERT: M 299 ILE cc_start: 0.7451 (OUTLIER) cc_final: 0.7046 (tp) REVERT: M 453 MET cc_start: 0.5770 (ttm) cc_final: 0.5365 (mtt) REVERT: M 694 ASN cc_start: 0.7962 (t0) cc_final: 0.7337 (p0) REVERT: N 146 MET cc_start: 0.7525 (mtp) cc_final: 0.7086 (ttm) REVERT: N 203 THR cc_start: 0.6864 (OUTLIER) cc_final: 0.6515 (p) REVERT: N 230 LYS cc_start: 0.5519 (mptt) cc_final: 0.5025 (mmtp) REVERT: N 267 MET cc_start: 0.7914 (mpp) cc_final: 0.7582 (mpp) REVERT: N 335 MET cc_start: 0.5622 (tpp) cc_final: 0.5342 (tpp) REVERT: N 342 LYS cc_start: 0.7952 (mptp) cc_final: 0.7120 (tttt) REVERT: N 486 PHE cc_start: 0.5478 (OUTLIER) cc_final: 0.3613 (t80) REVERT: N 501 ARG cc_start: 0.8135 (OUTLIER) cc_final: 0.7232 (ttp80) REVERT: N 540 LEU cc_start: 0.5118 (OUTLIER) cc_final: 0.4869 (mm) REVERT: N 553 ASN cc_start: 0.8390 (t0) cc_final: 0.8139 (t0) REVERT: N 554 GLN cc_start: 0.7211 (tm-30) cc_final: 0.6704 (tp40) REVERT: N 590 TRP cc_start: 0.6633 (p-90) cc_final: 0.6407 (p-90) REVERT: O 58 ASP cc_start: 0.7841 (m-30) cc_final: 0.7446 (m-30) REVERT: O 102 MET cc_start: 0.8020 (mmm) cc_final: 0.7701 (mmp) REVERT: O 530 LYS cc_start: 0.8464 (mmmt) cc_final: 0.8108 (mmmt) REVERT: P 184 PHE cc_start: 0.4856 (OUTLIER) cc_final: 0.4580 (t80) REVERT: P 202 ILE cc_start: 0.5415 (mp) cc_final: 0.4812 (mm) REVERT: P 377 VAL cc_start: 0.7653 (m) cc_final: 0.7371 (t) REVERT: P 379 ASN cc_start: 0.7957 (t0) cc_final: 0.7710 (t0) REVERT: P 474 ASN cc_start: 0.6593 (t0) cc_final: 0.6355 (t0) REVERT: P 486 PHE cc_start: 0.4603 (OUTLIER) cc_final: 0.4031 (t80) REVERT: P 567 MET cc_start: 0.6323 (tpt) cc_final: 0.6060 (tpt) REVERT: Q 94 ASN cc_start: 0.7944 (OUTLIER) cc_final: 0.7502 (p0) REVERT: Q 420 MET cc_start: 0.6927 (OUTLIER) cc_final: 0.6611 (mtt) REVERT: Q 702 ASN cc_start: 0.6628 (m110) cc_final: 0.5311 (t0) REVERT: R 91 SER cc_start: 0.8342 (t) cc_final: 0.7896 (p) REVERT: R 240 LYS cc_start: 0.5491 (mmtm) cc_final: 0.4944 (mmtt) REVERT: R 342 LYS cc_start: 0.7545 (mptp) cc_final: 0.6818 (tttt) REVERT: R 451 LEU cc_start: 0.6849 (tt) cc_final: 0.5609 (mp) REVERT: R 549 LEU cc_start: 0.6851 (OUTLIER) cc_final: 0.6137 (mt) REVERT: R 567 MET cc_start: 0.6356 (tpt) cc_final: 0.5894 (mmm) REVERT: R 629 GLN cc_start: 0.5376 (OUTLIER) cc_final: 0.4730 (pm20) outliers start: 377 outliers final: 336 residues processed: 1532 average time/residue: 0.8207 time to fit residues: 2206.1904 Evaluate side-chains 1583 residues out of total 9738 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 365 poor density : 1218 time to evaluate : 7.593 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 70 LEU Chi-restraints excluded: chain A residue 170 ASP Chi-restraints excluded: chain A residue 202 ILE Chi-restraints excluded: chain A residue 224 VAL Chi-restraints excluded: chain A residue 314 ASP Chi-restraints excluded: chain A residue 366 THR Chi-restraints excluded: chain A residue 370 SER Chi-restraints excluded: chain A residue 422 PHE Chi-restraints excluded: chain A residue 452 MET Chi-restraints excluded: chain A residue 457 VAL Chi-restraints excluded: chain A residue 459 ILE Chi-restraints excluded: chain A residue 484 ILE Chi-restraints excluded: chain A residue 499 ILE Chi-restraints excluded: chain A residue 502 ASP Chi-restraints excluded: chain A residue 513 THR Chi-restraints excluded: chain A residue 598 VAL Chi-restraints excluded: chain A residue 624 HIS Chi-restraints excluded: chain A residue 638 THR Chi-restraints excluded: chain A residue 683 LEU Chi-restraints excluded: chain A residue 693 VAL Chi-restraints excluded: chain B residue 159 LEU Chi-restraints excluded: chain B residue 203 THR Chi-restraints excluded: chain B residue 249 ASN Chi-restraints excluded: chain B residue 290 ASN Chi-restraints excluded: chain B residue 312 VAL Chi-restraints excluded: chain B residue 316 ILE Chi-restraints excluded: chain B residue 334 ILE Chi-restraints excluded: chain B residue 353 THR Chi-restraints excluded: chain B residue 360 SER Chi-restraints excluded: chain B residue 371 ILE Chi-restraints excluded: chain B residue 418 THR Chi-restraints excluded: chain B residue 430 PHE Chi-restraints excluded: chain B residue 459 ILE Chi-restraints excluded: chain B residue 475 ASN Chi-restraints excluded: chain B residue 486 PHE Chi-restraints excluded: chain B residue 494 ILE Chi-restraints excluded: chain B residue 512 VAL Chi-restraints excluded: chain B residue 549 LEU Chi-restraints excluded: chain B residue 578 LEU Chi-restraints excluded: chain B residue 594 VAL Chi-restraints excluded: chain B residue 626 ASP Chi-restraints excluded: chain B residue 694 ASN Chi-restraints excluded: chain C residue 70 LEU Chi-restraints excluded: chain C residue 84 ILE Chi-restraints excluded: chain C residue 159 LEU Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 224 VAL Chi-restraints excluded: chain C residue 263 SER Chi-restraints excluded: chain C residue 292 VAL Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 316 ILE Chi-restraints excluded: chain C residue 346 VAL Chi-restraints excluded: chain C residue 373 VAL Chi-restraints excluded: chain C residue 376 LEU Chi-restraints excluded: chain C residue 399 VAL Chi-restraints excluded: chain C residue 420 MET Chi-restraints excluded: chain C residue 445 THR Chi-restraints excluded: chain C residue 452 MET Chi-restraints excluded: chain C residue 457 VAL Chi-restraints excluded: chain C residue 484 ILE Chi-restraints excluded: chain C residue 513 THR Chi-restraints excluded: chain C residue 617 TYR Chi-restraints excluded: chain C residue 624 HIS Chi-restraints excluded: chain C residue 690 ASP Chi-restraints excluded: chain D residue 80 ASN Chi-restraints excluded: chain D residue 184 PHE Chi-restraints excluded: chain D residue 312 VAL Chi-restraints excluded: chain D residue 329 ILE Chi-restraints excluded: chain D residue 330 ASP Chi-restraints excluded: chain D residue 334 ILE Chi-restraints excluded: chain D residue 371 ILE Chi-restraints excluded: chain D residue 373 VAL Chi-restraints excluded: chain D residue 418 THR Chi-restraints excluded: chain D residue 430 PHE Chi-restraints excluded: chain D residue 443 THR Chi-restraints excluded: chain D residue 475 ASN Chi-restraints excluded: chain D residue 486 PHE Chi-restraints excluded: chain D residue 494 ILE Chi-restraints excluded: chain D residue 512 VAL Chi-restraints excluded: chain D residue 540 LEU Chi-restraints excluded: chain D residue 568 VAL Chi-restraints excluded: chain D residue 576 TYR Chi-restraints excluded: chain D residue 578 LEU Chi-restraints excluded: chain D residue 594 VAL Chi-restraints excluded: chain D residue 626 ASP Chi-restraints excluded: chain D residue 694 ASN Chi-restraints excluded: chain D residue 699 LEU Chi-restraints excluded: chain E residue 169 ASN Chi-restraints excluded: chain E residue 170 ASP Chi-restraints excluded: chain E residue 198 THR Chi-restraints excluded: chain E residue 224 VAL Chi-restraints excluded: chain E residue 230 LYS Chi-restraints excluded: chain E residue 299 ILE Chi-restraints excluded: chain E residue 399 VAL Chi-restraints excluded: chain E residue 459 ILE Chi-restraints excluded: chain E residue 476 LEU Chi-restraints excluded: chain E residue 489 GLU Chi-restraints excluded: chain E residue 499 ILE Chi-restraints excluded: chain E residue 513 THR Chi-restraints excluded: chain E residue 582 LEU Chi-restraints excluded: chain E residue 594 VAL Chi-restraints excluded: chain E residue 598 VAL Chi-restraints excluded: chain E residue 602 THR Chi-restraints excluded: chain E residue 638 THR Chi-restraints excluded: chain E residue 667 THR Chi-restraints excluded: chain E residue 683 LEU Chi-restraints excluded: chain E residue 693 VAL Chi-restraints excluded: chain F residue 60 VAL Chi-restraints excluded: chain F residue 71 LEU Chi-restraints excluded: chain F residue 94 ASN Chi-restraints excluded: chain F residue 178 ASP Chi-restraints excluded: chain F residue 222 GLU Chi-restraints excluded: chain F residue 239 GLU Chi-restraints excluded: chain F residue 312 VAL Chi-restraints excluded: chain F residue 316 ILE Chi-restraints excluded: chain F residue 353 THR Chi-restraints excluded: chain F residue 360 SER Chi-restraints excluded: chain F residue 418 THR Chi-restraints excluded: chain F residue 425 LEU Chi-restraints excluded: chain F residue 475 ASN Chi-restraints excluded: chain F residue 486 PHE Chi-restraints excluded: chain F residue 512 VAL Chi-restraints excluded: chain F residue 522 ASP Chi-restraints excluded: chain F residue 573 ASP Chi-restraints excluded: chain F residue 578 LEU Chi-restraints excluded: chain F residue 594 VAL Chi-restraints excluded: chain F residue 629 GLN Chi-restraints excluded: chain F residue 638 THR Chi-restraints excluded: chain F residue 653 VAL Chi-restraints excluded: chain G residue 70 LEU Chi-restraints excluded: chain G residue 83 ILE Chi-restraints excluded: chain G residue 112 ASN Chi-restraints excluded: chain G residue 188 LEU Chi-restraints excluded: chain G residue 227 LEU Chi-restraints excluded: chain G residue 274 ASP Chi-restraints excluded: chain G residue 287 LEU Chi-restraints excluded: chain G residue 299 ILE Chi-restraints excluded: chain G residue 335 MET Chi-restraints excluded: chain G residue 366 THR Chi-restraints excluded: chain G residue 431 HIS Chi-restraints excluded: chain G residue 452 MET Chi-restraints excluded: chain G residue 457 VAL Chi-restraints excluded: chain G residue 522 ASP Chi-restraints excluded: chain G residue 571 LEU Chi-restraints excluded: chain G residue 596 THR Chi-restraints excluded: chain G residue 598 VAL Chi-restraints excluded: chain G residue 683 LEU Chi-restraints excluded: chain G residue 693 VAL Chi-restraints excluded: chain G residue 698 ILE Chi-restraints excluded: chain H residue 198 THR Chi-restraints excluded: chain H residue 203 THR Chi-restraints excluded: chain H residue 312 VAL Chi-restraints excluded: chain H residue 316 ILE Chi-restraints excluded: chain H residue 329 ILE Chi-restraints excluded: chain H residue 338 VAL Chi-restraints excluded: chain H residue 443 THR Chi-restraints excluded: chain H residue 486 PHE Chi-restraints excluded: chain H residue 492 ILE Chi-restraints excluded: chain H residue 494 ILE Chi-restraints excluded: chain H residue 578 LEU Chi-restraints excluded: chain H residue 594 VAL Chi-restraints excluded: chain H residue 597 LEU Chi-restraints excluded: chain H residue 680 ASP Chi-restraints excluded: chain I residue 70 LEU Chi-restraints excluded: chain I residue 112 ASN Chi-restraints excluded: chain I residue 160 VAL Chi-restraints excluded: chain I residue 169 ASN Chi-restraints excluded: chain I residue 170 ASP Chi-restraints excluded: chain I residue 188 LEU Chi-restraints excluded: chain I residue 198 THR Chi-restraints excluded: chain I residue 202 ILE Chi-restraints excluded: chain I residue 355 THR Chi-restraints excluded: chain I residue 375 ASN Chi-restraints excluded: chain I residue 387 LEU Chi-restraints excluded: chain I residue 399 VAL Chi-restraints excluded: chain I residue 422 PHE Chi-restraints excluded: chain I residue 436 ASN Chi-restraints excluded: chain I residue 452 MET Chi-restraints excluded: chain I residue 594 VAL Chi-restraints excluded: chain I residue 598 VAL Chi-restraints excluded: chain I residue 602 THR Chi-restraints excluded: chain I residue 639 VAL Chi-restraints excluded: chain I residue 693 VAL Chi-restraints excluded: chain I residue 698 ILE Chi-restraints excluded: chain J residue 70 LEU Chi-restraints excluded: chain J residue 80 ASN Chi-restraints excluded: chain J residue 159 LEU Chi-restraints excluded: chain J residue 198 THR Chi-restraints excluded: chain J residue 203 THR Chi-restraints excluded: chain J residue 249 ASN Chi-restraints excluded: chain J residue 312 VAL Chi-restraints excluded: chain J residue 316 ILE Chi-restraints excluded: chain J residue 329 ILE Chi-restraints excluded: chain J residue 338 VAL Chi-restraints excluded: chain J residue 360 SER Chi-restraints excluded: chain J residue 387 LEU Chi-restraints excluded: chain J residue 418 THR Chi-restraints excluded: chain J residue 444 VAL Chi-restraints excluded: chain J residue 475 ASN Chi-restraints excluded: chain J residue 484 ILE Chi-restraints excluded: chain J residue 486 PHE Chi-restraints excluded: chain J residue 494 ILE Chi-restraints excluded: chain J residue 512 VAL Chi-restraints excluded: chain J residue 568 VAL Chi-restraints excluded: chain J residue 578 LEU Chi-restraints excluded: chain J residue 594 VAL Chi-restraints excluded: chain J residue 598 VAL Chi-restraints excluded: chain J residue 632 SER Chi-restraints excluded: chain J residue 653 VAL Chi-restraints excluded: chain J residue 655 ASP Chi-restraints excluded: chain K residue 113 GLU Chi-restraints excluded: chain K residue 191 ILE Chi-restraints excluded: chain K residue 198 THR Chi-restraints excluded: chain K residue 210 LEU Chi-restraints excluded: chain K residue 212 ILE Chi-restraints excluded: chain K residue 307 VAL Chi-restraints excluded: chain K residue 314 ASP Chi-restraints excluded: chain K residue 387 LEU Chi-restraints excluded: chain K residue 445 THR Chi-restraints excluded: chain K residue 478 THR Chi-restraints excluded: chain K residue 582 LEU Chi-restraints excluded: chain K residue 594 VAL Chi-restraints excluded: chain K residue 596 THR Chi-restraints excluded: chain K residue 693 VAL Chi-restraints excluded: chain K residue 695 ASP Chi-restraints excluded: chain L residue 107 LYS Chi-restraints excluded: chain L residue 133 THR Chi-restraints excluded: chain L residue 198 THR Chi-restraints excluded: chain L residue 203 THR Chi-restraints excluded: chain L residue 246 VAL Chi-restraints excluded: chain L residue 316 ILE Chi-restraints excluded: chain L residue 329 ILE Chi-restraints excluded: chain L residue 360 SER Chi-restraints excluded: chain L residue 475 ASN Chi-restraints excluded: chain L residue 486 PHE Chi-restraints excluded: chain L residue 494 ILE Chi-restraints excluded: chain L residue 512 VAL Chi-restraints excluded: chain L residue 573 ASP Chi-restraints excluded: chain L residue 576 TYR Chi-restraints excluded: chain L residue 578 LEU Chi-restraints excluded: chain L residue 626 ASP Chi-restraints excluded: chain L residue 653 VAL Chi-restraints excluded: chain L residue 690 ASP Chi-restraints excluded: chain M residue 84 ILE Chi-restraints excluded: chain M residue 153 MET Chi-restraints excluded: chain M residue 170 ASP Chi-restraints excluded: chain M residue 188 LEU Chi-restraints excluded: chain M residue 198 THR Chi-restraints excluded: chain M residue 274 ASP Chi-restraints excluded: chain M residue 288 ASN Chi-restraints excluded: chain M residue 299 ILE Chi-restraints excluded: chain M residue 309 SER Chi-restraints excluded: chain M residue 375 ASN Chi-restraints excluded: chain M residue 422 PHE Chi-restraints excluded: chain M residue 445 THR Chi-restraints excluded: chain M residue 457 VAL Chi-restraints excluded: chain M residue 502 ASP Chi-restraints excluded: chain M residue 594 VAL Chi-restraints excluded: chain M residue 624 HIS Chi-restraints excluded: chain M residue 681 LEU Chi-restraints excluded: chain M residue 683 LEU Chi-restraints excluded: chain N residue 55 LEU Chi-restraints excluded: chain N residue 80 ASN Chi-restraints excluded: chain N residue 203 THR Chi-restraints excluded: chain N residue 312 VAL Chi-restraints excluded: chain N residue 329 ILE Chi-restraints excluded: chain N residue 344 VAL Chi-restraints excluded: chain N residue 373 VAL Chi-restraints excluded: chain N residue 385 THR Chi-restraints excluded: chain N residue 396 ILE Chi-restraints excluded: chain N residue 418 THR Chi-restraints excluded: chain N residue 425 LEU Chi-restraints excluded: chain N residue 445 THR Chi-restraints excluded: chain N residue 454 THR Chi-restraints excluded: chain N residue 486 PHE Chi-restraints excluded: chain N residue 501 ARG Chi-restraints excluded: chain N residue 502 ASP Chi-restraints excluded: chain N residue 512 VAL Chi-restraints excluded: chain N residue 540 LEU Chi-restraints excluded: chain N residue 576 TYR Chi-restraints excluded: chain N residue 578 LEU Chi-restraints excluded: chain N residue 594 VAL Chi-restraints excluded: chain N residue 626 ASP Chi-restraints excluded: chain N residue 639 VAL Chi-restraints excluded: chain O residue 60 VAL Chi-restraints excluded: chain O residue 70 LEU Chi-restraints excluded: chain O residue 198 THR Chi-restraints excluded: chain O residue 224 VAL Chi-restraints excluded: chain O residue 288 ASN Chi-restraints excluded: chain O residue 370 SER Chi-restraints excluded: chain O residue 399 VAL Chi-restraints excluded: chain O residue 452 MET Chi-restraints excluded: chain O residue 457 VAL Chi-restraints excluded: chain O residue 484 ILE Chi-restraints excluded: chain O residue 588 ASN Chi-restraints excluded: chain O residue 591 HIS Chi-restraints excluded: chain O residue 598 VAL Chi-restraints excluded: chain O residue 602 THR Chi-restraints excluded: chain O residue 615 LEU Chi-restraints excluded: chain O residue 624 HIS Chi-restraints excluded: chain O residue 638 THR Chi-restraints excluded: chain O residue 667 THR Chi-restraints excluded: chain O residue 683 LEU Chi-restraints excluded: chain O residue 693 VAL Chi-restraints excluded: chain P residue 69 SER Chi-restraints excluded: chain P residue 80 ASN Chi-restraints excluded: chain P residue 122 SER Chi-restraints excluded: chain P residue 184 PHE Chi-restraints excluded: chain P residue 198 THR Chi-restraints excluded: chain P residue 235 VAL Chi-restraints excluded: chain P residue 249 ASN Chi-restraints excluded: chain P residue 287 LEU Chi-restraints excluded: chain P residue 312 VAL Chi-restraints excluded: chain P residue 329 ILE Chi-restraints excluded: chain P residue 338 VAL Chi-restraints excluded: chain P residue 344 VAL Chi-restraints excluded: chain P residue 346 VAL Chi-restraints excluded: chain P residue 373 VAL Chi-restraints excluded: chain P residue 475 ASN Chi-restraints excluded: chain P residue 486 PHE Chi-restraints excluded: chain P residue 494 ILE Chi-restraints excluded: chain P residue 540 LEU Chi-restraints excluded: chain P residue 549 LEU Chi-restraints excluded: chain P residue 578 LEU Chi-restraints excluded: chain P residue 594 VAL Chi-restraints excluded: chain P residue 626 ASP Chi-restraints excluded: chain Q residue 84 ILE Chi-restraints excluded: chain Q residue 94 ASN Chi-restraints excluded: chain Q residue 161 VAL Chi-restraints excluded: chain Q residue 198 THR Chi-restraints excluded: chain Q residue 250 LEU Chi-restraints excluded: chain Q residue 288 ASN Chi-restraints excluded: chain Q residue 314 ASP Chi-restraints excluded: chain Q residue 366 THR Chi-restraints excluded: chain Q residue 387 LEU Chi-restraints excluded: chain Q residue 420 MET Chi-restraints excluded: chain Q residue 459 ILE Chi-restraints excluded: chain Q residue 484 ILE Chi-restraints excluded: chain Q residue 591 HIS Chi-restraints excluded: chain Q residue 598 VAL Chi-restraints excluded: chain Q residue 602 THR Chi-restraints excluded: chain Q residue 638 THR Chi-restraints excluded: chain Q residue 670 THR Chi-restraints excluded: chain Q residue 693 VAL Chi-restraints excluded: chain R residue 60 VAL Chi-restraints excluded: chain R residue 224 VAL Chi-restraints excluded: chain R residue 235 VAL Chi-restraints excluded: chain R residue 249 ASN Chi-restraints excluded: chain R residue 260 VAL Chi-restraints excluded: chain R residue 312 VAL Chi-restraints excluded: chain R residue 316 ILE Chi-restraints excluded: chain R residue 329 ILE Chi-restraints excluded: chain R residue 338 VAL Chi-restraints excluded: chain R residue 373 VAL Chi-restraints excluded: chain R residue 395 THR Chi-restraints excluded: chain R residue 475 ASN Chi-restraints excluded: chain R residue 494 ILE Chi-restraints excluded: chain R residue 512 VAL Chi-restraints excluded: chain R residue 549 LEU Chi-restraints excluded: chain R residue 578 LEU Chi-restraints excluded: chain R residue 610 ASP Chi-restraints excluded: chain R residue 626 ASP Chi-restraints excluded: chain R residue 629 GLN Chi-restraints excluded: chain R residue 653 VAL Chi-restraints excluded: chain R residue 699 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1152 random chunks: chunk 725 optimal weight: 6.9990 chunk 973 optimal weight: 0.0050 chunk 279 optimal weight: 10.0000 chunk 842 optimal weight: 5.9990 chunk 134 optimal weight: 0.0370 chunk 253 optimal weight: 0.0870 chunk 915 optimal weight: 0.0970 chunk 383 optimal weight: 0.0000 chunk 939 optimal weight: 5.9990 chunk 115 optimal weight: 5.9990 chunk 168 optimal weight: 9.9990 overall best weight: 0.0452 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 290 ASN ** C 450 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 642 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 450 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 524 GLN ** E 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 380 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 440 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 431 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 412 ASN ** I 169 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 524 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 464 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 440 ASN L 284 ASN L 524 GLN ** M 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 529 GLN ** O 129 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 270 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 580 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 666 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3943 r_free = 0.3943 target = 0.135367 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3793 r_free = 0.3793 target = 0.125602 restraints weight = 260040.412| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.3805 r_free = 0.3805 target = 0.126385 restraints weight = 182452.508| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3815 r_free = 0.3815 target = 0.127131 restraints weight = 146031.856| |-----------------------------------------------------------------------------| r_work (final): 0.3814 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6734 moved from start: 0.6904 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.196 93420 Z= 0.221 Angle : 0.675 59.171 127602 Z= 0.357 Chirality : 0.047 0.826 14148 Planarity : 0.005 0.124 16596 Dihedral : 7.597 127.483 13634 Min Nonbonded Distance : 1.787 Molprobity Statistics. All-atom Clashscore : 13.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.01 % Favored : 94.99 % Rotamer: Outliers : 3.99 % Allowed : 28.57 % Favored : 67.44 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.88 (0.08), residues: 11646 helix: 0.49 (0.09), residues: 3600 sheet: -0.23 (0.13), residues: 1575 loop : -1.32 (0.08), residues: 6471 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP E 125 HIS 0.006 0.001 HIS J 390 PHE 0.026 0.001 PHE R 685 TYR 0.040 0.001 TYR R 687 ARG 0.034 0.000 ARG F 211 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 33193.46 seconds wall clock time: 576 minutes 55.56 seconds (34615.56 seconds total)