Starting phenix.real_space_refine on Tue Dec 31 14:26:55 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8k24_36827/12_2024/8k24_36827.cif Found real_map, /net/cci-nas-00/data/ceres_data/8k24_36827/12_2024/8k24_36827.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.72 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8k24_36827/12_2024/8k24_36827.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8k24_36827/12_2024/8k24_36827.map" model { file = "/net/cci-nas-00/data/ceres_data/8k24_36827/12_2024/8k24_36827.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8k24_36827/12_2024/8k24_36827.cif" } resolution = 3.72 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.002 sd= 0.025 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Anisotropic ADP refinement not supported. Converting 468 atoms to isotropic. 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: 6 Type Number sf(0) Gaussians Mn 4 7.51 5 P 309 5.49 5 S 263 5.16 5 C 41499 2.51 5 N 11453 2.21 5 O 13683 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 152 residue(s): 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5532/modules/chem_data/mon_lib" Total number of atoms: 67211 Number of models: 1 Model: "" Number of chains: 34 Chain: "a" Number of atoms: 7252 Number of conformers: 1 Conformer: "" Number of residues, atoms: 929, 7252 Classifications: {'peptide': 929} Incomplete info: {'truncation_to_alanine': 31} Link IDs: {'PTRANS': 22, 'TRANS': 906} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 107 Unresolved non-hydrogen angles: 133 Unresolved non-hydrogen dihedrals: 92 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 2, 'ASN:plan1': 1, 'ASP:plan': 4, 'PHE:plan': 2, 'GLU:plan': 3, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 62 Chain: "b" Number of atoms: 1415 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1415 Classifications: {'peptide': 177} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 170} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "c" Number of atoms: 1903 Number of conformers: 1 Conformer: "" Number of residues, atoms: 247, 1903 Classifications: {'peptide': 247} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 236} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "d" Number of atoms: 2337 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 295, 2327 Classifications: {'peptide': 295} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 5, 'TRANS': 289} Unresolved non-hydrogen bonds: 28 Unresolved non-hydrogen angles: 35 Unresolved non-hydrogen dihedrals: 26 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 19 Conformer: "B" Number of residues, atoms: 295, 2327 Classifications: {'peptide': 295} Incomplete info: {'truncation_to_alanine': 6} Link IDs: {'PTRANS': 5, 'TRANS': 289} Unresolved non-hydrogen bonds: 28 Unresolved non-hydrogen angles: 35 Unresolved non-hydrogen dihedrals: 26 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 19 bond proxies already assigned to first conformer: 2363 Chain: "e" Number of atoms: 2324 Number of conformers: 1 Conformer: "" Number of residues, atoms: 295, 2324 Classifications: {'peptide': 295} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 5, 'TRANS': 289} Unresolved non-hydrogen bonds: 30 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 26 Planarities with less than four sites: {'GLN:plan1': 1, 'GLU:plan': 1, 'ARG:plan': 1, 'ASP:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 21 Chain: "g" Number of atoms: 2314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2314 Classifications: {'peptide': 302} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 7, 'TRANS': 294} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 1 Chain: "h" Number of atoms: 1290 Number of conformers: 1 Conformer: "" Number of residues, atoms: 165, 1290 Classifications: {'peptide': 165} Link IDs: {'PTRANS': 3, 'TRANS': 161} Chain: "i" Number of atoms: 2298 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2298 Classifications: {'peptide': 302} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 7, 'TRANS': 294} Unresolved non-hydrogen bonds: 22 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 19 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 7 Chain: "j" Number of atoms: 2318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2318 Classifications: {'peptide': 302} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 7, 'TRANS': 294} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "k" Number of atoms: 2318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2318 Classifications: {'peptide': 302} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 7, 'TRANS': 294} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "l" Number of atoms: 2307 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2307 Classifications: {'peptide': 302} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 7, 'TRANS': 294} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 2 Chain: "m" Number of atoms: 2314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2314 Classifications: {'peptide': 302} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 7, 'TRANS': 294} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 1 Chain: "p" Number of atoms: 1260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 60, 1260 Classifications: {'RNA': 60} Modifications used: {'rna2p_pur': 10, 'rna2p_pyr': 18, 'rna3p_pur': 15, 'rna3p_pyr': 17} Link IDs: {'rna2p': 27, 'rna3p': 32} Chain: "q" Number of atoms: 898 Number of conformers: 1 Conformer: "" Number of residues, atoms: 43, 898 Classifications: {'DNA': 43} Link IDs: {'rna3p': 42} Chain: "r" Number of atoms: 620 Number of conformers: 1 Conformer: "" Number of residues, atoms: 31, 620 Classifications: {'DNA': 31} Link IDs: {'rna3p': 30} Chain: "B" Number of atoms: 1415 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1415 Classifications: {'peptide': 177} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 170} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 3 Chain: "C" Number of atoms: 1903 Number of conformers: 1 Conformer: "" Number of residues, atoms: 247, 1903 Classifications: {'peptide': 247} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 236} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 9 Unresolved non-hydrogen dihedrals: 7 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "D" Number of atoms: 2319 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 295, 2309 Classifications: {'peptide': 295} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 5, 'TRANS': 289} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 55 Unresolved non-hydrogen dihedrals: 42 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 29 Conformer: "B" Number of residues, atoms: 295, 2309 Classifications: {'peptide': 295} Incomplete info: {'truncation_to_alanine': 10} Link IDs: {'PTRANS': 5, 'TRANS': 289} Unresolved non-hydrogen bonds: 46 Unresolved non-hydrogen angles: 55 Unresolved non-hydrogen dihedrals: 42 Planarities with less than four sites: {'TYR:plan': 1, 'PHE:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 29 bond proxies already assigned to first conformer: 2345 Chain: "E" Number of atoms: 2329 Number of conformers: 1 Conformer: "" Number of residues, atoms: 295, 2329 Classifications: {'peptide': 295} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 5, 'TRANS': 289} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 33 Unresolved non-hydrogen dihedrals: 22 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 17 Chain: "G" Number of atoms: 2314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2314 Classifications: {'peptide': 302} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 7, 'TRANS': 294} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 1 Chain: "H" Number of atoms: 1290 Number of conformers: 1 Conformer: "" Number of residues, atoms: 165, 1290 Classifications: {'peptide': 165} Link IDs: {'PTRANS': 3, 'TRANS': 161} Chain: "I" Number of atoms: 2298 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2298 Classifications: {'peptide': 302} Incomplete info: {'truncation_to_alanine': 7} Link IDs: {'PTRANS': 7, 'TRANS': 294} Unresolved non-hydrogen bonds: 22 Unresolved non-hydrogen angles: 25 Unresolved non-hydrogen dihedrals: 19 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 7 Chain: "J" Number of atoms: 2318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2318 Classifications: {'peptide': 302} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 7, 'TRANS': 294} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "K" Number of atoms: 2318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2318 Classifications: {'peptide': 302} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 7, 'TRANS': 294} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "L" Number of atoms: 2307 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2307 Classifications: {'peptide': 302} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 7, 'TRANS': 294} Unresolved non-hydrogen bonds: 13 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 11 Unresolved non-hydrogen chiralities: 2 Chain: "M" Number of atoms: 2314 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2314 Classifications: {'peptide': 302} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 7, 'TRANS': 294} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Unresolved non-hydrogen chiralities: 1 Chain: "P" Number of atoms: 1260 Number of conformers: 1 Conformer: "" Number of residues, atoms: 60, 1260 Classifications: {'RNA': 60} Modifications used: {'rna2p_pur': 10, 'rna2p_pyr': 18, 'rna3p_pur': 15, 'rna3p_pyr': 17} Link IDs: {'rna2p': 27, 'rna3p': 32} Chain: "Q" Number of atoms: 898 Number of conformers: 1 Conformer: "" Number of residues, atoms: 43, 898 Classifications: {'DNA': 43} Link IDs: {'rna3p': 42} Chain: "R" Number of atoms: 620 Number of conformers: 1 Conformer: "" Number of residues, atoms: 31, 620 Classifications: {'DNA': 31} Link IDs: {'rna3p': 30} Chain: "A" Number of atoms: 7278 Number of conformers: 1 Conformer: "" Number of residues, atoms: 929, 7278 Classifications: {'peptide': 929} Incomplete info: {'truncation_to_alanine': 24} Link IDs: {'PTRANS': 22, 'TRANS': 906} Unresolved non-hydrogen bonds: 79 Unresolved non-hydrogen angles: 99 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASN:plan1': 1, 'ASP:plan': 3, 'PHE:plan': 2, 'GLU:plan': 3, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 52 Chain: "U" Number of atoms: 439 Number of conformers: 1 Conformer: "" Number of residues, atoms: 21, 439 Classifications: {'DNA': 21} Link IDs: {'rna3p': 20} Chain: "V" Number of atoms: 419 Number of conformers: 1 Conformer: "" Number of residues, atoms: 21, 419 Classifications: {'DNA': 21} Modifications used: {'5*END': 1} Link IDs: {'rna3p': 20} Chain: "a" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' MN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "A" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' MN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 32.31, per 1000 atoms: 0.48 Number of scatterers: 67211 At special positions: 0 Unit cell: (331.1, 177.1, 127.6, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Mn 4 24.99 S 263 16.00 P 309 15.00 O 13683 8.00 N 11453 7.00 C 41499 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 - 3.00 Amino acid : True - 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: 12.00 Conformation dependent library (CDL) restraints added in 6.6 seconds 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 14436 Finding SS restraints... Secondary structure from input PDB file: 229 helices and 76 sheets defined 36.1% alpha, 9.8% beta 48 base pairs and 162 stacking pairs defined. Time for finding SS restraints: 18.74 Creating SS restraints... Processing helix chain 'a' and resid 12 through 25 removed outlier: 3.519A pdb=" N ARG a 19 " --> pdb=" O LYS a 15 " (cutoff:3.500A) removed outlier: 4.014A pdb=" N GLU a 20 " --> pdb=" O LYS a 16 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N TYR a 24 " --> pdb=" O GLU a 20 " (cutoff:3.500A) Processing helix chain 'a' and resid 38 through 51 Processing helix chain 'a' and resid 95 through 109 Processing helix chain 'a' and resid 112 through 116 removed outlier: 3.708A pdb=" N LYS a 115 " --> pdb=" O ASP a 112 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA a 116 " --> pdb=" O LEU a 113 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 112 through 116' Processing helix chain 'a' and resid 117 through 126 Processing helix chain 'a' and resid 135 through 151 Processing helix chain 'a' and resid 173 through 185 Processing helix chain 'a' and resid 194 through 201 Processing helix chain 'a' and resid 203 through 209 Processing helix chain 'a' and resid 223 through 228 Processing helix chain 'a' and resid 236 through 254 removed outlier: 3.745A pdb=" N VAL a 240 " --> pdb=" O THR a 236 " (cutoff:3.500A) Processing helix chain 'a' and resid 261 through 286 removed outlier: 3.663A pdb=" N ASP a 286 " --> pdb=" O ASN a 282 " (cutoff:3.500A) Processing helix chain 'a' and resid 308 through 329 Processing helix chain 'a' and resid 346 through 358 removed outlier: 4.801A pdb=" N TRP a 351 " --> pdb=" O LYS a 348 " (cutoff:3.500A) removed outlier: 3.576A pdb=" N ASN a 353 " --> pdb=" O ALA a 350 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N VAL a 355 " --> pdb=" O GLN a 352 " (cutoff:3.500A) Processing helix chain 'a' and resid 376 through 388 removed outlier: 3.936A pdb=" N PHE a 388 " --> pdb=" O LEU a 384 " (cutoff:3.500A) Processing helix chain 'a' and resid 399 through 414 removed outlier: 3.636A pdb=" N THR a 403 " --> pdb=" O MET a 399 " (cutoff:3.500A) Processing helix chain 'a' and resid 452 through 457 removed outlier: 3.577A pdb=" N SER a 455 " --> pdb=" O SER a 452 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LYS a 456 " --> pdb=" O SER a 453 " (cutoff:3.500A) Processing helix chain 'a' and resid 464 through 472 removed outlier: 3.551A pdb=" N LYS a 468 " --> pdb=" O GLY a 464 " (cutoff:3.500A) Processing helix chain 'a' and resid 481 through 488 removed outlier: 4.194A pdb=" N VAL a 484 " --> pdb=" O ASP a 481 " (cutoff:3.500A) removed outlier: 5.341A pdb=" N LYS a 485 " --> pdb=" O HIS a 482 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N SER a 487 " --> pdb=" O VAL a 484 " (cutoff:3.500A) Processing helix chain 'a' and resid 495 through 505 removed outlier: 3.849A pdb=" N HIS a 504 " --> pdb=" O VAL a 500 " (cutoff:3.500A) Processing helix chain 'a' and resid 512 through 515 Processing helix chain 'a' and resid 516 through 532 Processing helix chain 'a' and resid 545 through 567 Processing helix chain 'a' and resid 592 through 610 removed outlier: 4.191A pdb=" N LEU a 596 " --> pdb=" O GLN a 592 " (cutoff:3.500A) removed outlier: 3.813A pdb=" N GLU a 610 " --> pdb=" O THR a 606 " (cutoff:3.500A) Processing helix chain 'a' and resid 624 through 640 Processing helix chain 'a' and resid 654 through 667 Processing helix chain 'a' and resid 684 through 699 Processing helix chain 'a' and resid 704 through 709 removed outlier: 3.598A pdb=" N LYS a 707 " --> pdb=" O ASP a 704 " (cutoff:3.500A) Processing helix chain 'a' and resid 743 through 752 Processing helix chain 'a' and resid 773 through 777 Processing helix chain 'a' and resid 800 through 805 Processing helix chain 'a' and resid 813 through 819 removed outlier: 4.189A pdb=" N GLY a 819 " --> pdb=" O ASN a 815 " (cutoff:3.500A) Processing helix chain 'a' and resid 827 through 840 Processing helix chain 'a' and resid 858 through 863 Processing helix chain 'a' and resid 910 through 915 removed outlier: 3.674A pdb=" N ASP a 915 " --> pdb=" O TYR a 912 " (cutoff:3.500A) Processing helix chain 'b' and resid 2 through 12 removed outlier: 3.648A pdb=" N LYS b 12 " --> pdb=" O ASP b 8 " (cutoff:3.500A) Processing helix chain 'b' and resid 48 through 52 Processing helix chain 'b' and resid 61 through 66 removed outlier: 3.715A pdb=" N VAL b 65 " --> pdb=" O ASN b 61 " (cutoff:3.500A) Processing helix chain 'b' and resid 70 through 77 Processing helix chain 'b' and resid 81 through 92 Processing helix chain 'b' and resid 121 through 134 Processing helix chain 'b' and resid 148 through 152 removed outlier: 3.788A pdb=" N ASN b 151 " --> pdb=" O ASN b 148 " (cutoff:3.500A) Processing helix chain 'b' and resid 153 through 159 Processing helix chain 'c' and resid 28 through 43 removed outlier: 3.601A pdb=" N PHE c 32 " --> pdb=" O PRO c 28 " (cutoff:3.500A) Processing helix chain 'c' and resid 109 through 122 removed outlier: 3.506A pdb=" N LEU c 113 " --> pdb=" O CYS c 109 " (cutoff:3.500A) Processing helix chain 'c' and resid 144 through 154 Processing helix chain 'c' and resid 169 through 177 removed outlier: 3.966A pdb=" N ASP c 173 " --> pdb=" O ASN c 169 " (cutoff:3.500A) Processing helix chain 'c' and resid 221 through 223 No H-bonds generated for 'chain 'c' and resid 221 through 223' Processing helix chain 'c' and resid 225 through 229 Processing helix chain 'd' and resid 6 through 10 Processing helix chain 'd' and resid 58 through 68 removed outlier: 3.552A pdb=" N ASN d 67 " --> pdb=" O MET d 63 " (cutoff:3.500A) Processing helix chain 'd' and resid 98 through 110 removed outlier: 3.986A pdb=" N ASP d 110 " --> pdb=" O ARG d 106 " (cutoff:3.500A) Processing helix chain 'd' and resid 110 through 132 removed outlier: 3.752A pdb=" N ARG d 125 " --> pdb=" O ILE d 121 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N VAL d 126 " --> pdb=" O LEU d 122 " (cutoff:3.500A) Processing helix chain 'd' and resid 142 through 158 Processing helix chain 'd' and resid 161 through 184 Processing helix chain 'd' and resid 196 through 220 removed outlier: 3.539A pdb=" N LEU d 202 " --> pdb=" O TYR d 198 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LEU d 220 " --> pdb=" O SER d 216 " (cutoff:3.500A) Processing helix chain 'd' and resid 238 through 243 Processing helix chain 'd' and resid 250 through 262 Processing helix chain 'd' and resid 264 through 279 removed outlier: 4.124A pdb=" N PHE d 268 " --> pdb=" O SER d 264 " (cutoff:3.500A) Processing helix chain 'd' and resid 280 through 294 Processing helix chain 'e' and resid 58 through 66 Processing helix chain 'e' and resid 98 through 110 Processing helix chain 'e' and resid 110 through 132 Processing helix chain 'e' and resid 142 through 158 Processing helix chain 'e' and resid 161 through 184 Processing helix chain 'e' and resid 196 through 219 Processing helix chain 'e' and resid 236 through 248 removed outlier: 3.557A pdb=" N PHE e 240 " --> pdb=" O GLY e 236 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N ILE e 245 " --> pdb=" O ASP e 241 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ILE e 246 " --> pdb=" O VAL e 242 " (cutoff:3.500A) removed outlier: 4.167A pdb=" N THR e 248 " --> pdb=" O ASP e 244 " (cutoff:3.500A) Processing helix chain 'e' and resid 250 through 262 Processing helix chain 'e' and resid 265 through 280 removed outlier: 3.621A pdb=" N ASN e 279 " --> pdb=" O TYR e 275 " (cutoff:3.500A) Processing helix chain 'e' and resid 280 through 294 Processing helix chain 'g' and resid 96 through 105 Processing helix chain 'g' and resid 111 through 125 removed outlier: 3.921A pdb=" N LEU g 115 " --> pdb=" O ASP g 111 " (cutoff:3.500A) Processing helix chain 'g' and resid 163 through 179 removed outlier: 3.932A pdb=" N MET g 172 " --> pdb=" O GLU g 168 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLY g 179 " --> pdb=" O GLY g 175 " (cutoff:3.500A) Processing helix chain 'g' and resid 225 through 234 Processing helix chain 'g' and resid 269 through 278 Processing helix chain 'g' and resid 284 through 298 Processing helix chain 'h' and resid 15 through 30 removed outlier: 3.641A pdb=" N VAL h 19 " --> pdb=" O GLY h 15 " (cutoff:3.500A) Processing helix chain 'h' and resid 61 through 69 removed outlier: 3.963A pdb=" N LEU h 65 " --> pdb=" O ASP h 61 " (cutoff:3.500A) Processing helix chain 'h' and resid 72 through 74 No H-bonds generated for 'chain 'h' and resid 72 through 74' Processing helix chain 'h' and resid 98 through 108 Processing helix chain 'h' and resid 112 through 121 removed outlier: 3.590A pdb=" N TYR h 120 " --> pdb=" O ALA h 116 " (cutoff:3.500A) Processing helix chain 'i' and resid 54 through 58 removed outlier: 4.381A pdb=" N ASP i 58 " --> pdb=" O ASN i 55 " (cutoff:3.500A) Processing helix chain 'i' and resid 97 through 107 Processing helix chain 'i' and resid 111 through 125 removed outlier: 3.674A pdb=" N LEU i 115 " --> pdb=" O ASP i 111 " (cutoff:3.500A) Processing helix chain 'i' and resid 163 through 178 removed outlier: 3.573A pdb=" N ALA i 167 " --> pdb=" O ASP i 163 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N MET i 172 " --> pdb=" O GLU i 168 " (cutoff:3.500A) Processing helix chain 'i' and resid 225 through 234 Processing helix chain 'i' and resid 269 through 280 Processing helix chain 'i' and resid 284 through 298 Processing helix chain 'j' and resid 53 through 58 removed outlier: 4.364A pdb=" N ASP j 58 " --> pdb=" O ASN j 55 " (cutoff:3.500A) Processing helix chain 'j' and resid 98 through 106 Processing helix chain 'j' and resid 111 through 125 removed outlier: 3.506A pdb=" N LEU j 115 " --> pdb=" O ASP j 111 " (cutoff:3.500A) Processing helix chain 'j' and resid 163 through 179 removed outlier: 3.894A pdb=" N ALA j 167 " --> pdb=" O ASP j 163 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N MET j 172 " --> pdb=" O GLU j 168 " (cutoff:3.500A) Processing helix chain 'j' and resid 225 through 234 Processing helix chain 'j' and resid 269 through 279 Processing helix chain 'j' and resid 284 through 298 Processing helix chain 'k' and resid 98 through 106 Processing helix chain 'k' and resid 111 through 125 removed outlier: 3.945A pdb=" N LEU k 115 " --> pdb=" O ASP k 111 " (cutoff:3.500A) Processing helix chain 'k' and resid 163 through 179 removed outlier: 3.925A pdb=" N MET k 172 " --> pdb=" O GLU k 168 " (cutoff:3.500A) Processing helix chain 'k' and resid 225 through 234 Processing helix chain 'k' and resid 269 through 279 Processing helix chain 'k' and resid 284 through 298 Processing helix chain 'l' and resid 53 through 57 removed outlier: 3.610A pdb=" N ASP l 56 " --> pdb=" O ASN l 53 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ALA l 57 " --> pdb=" O PRO l 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 53 through 57' Processing helix chain 'l' and resid 99 through 105 Processing helix chain 'l' and resid 111 through 125 removed outlier: 3.716A pdb=" N LEU l 115 " --> pdb=" O ASP l 111 " (cutoff:3.500A) Processing helix chain 'l' and resid 163 through 179 removed outlier: 3.975A pdb=" N MET l 172 " --> pdb=" O GLU l 168 " (cutoff:3.500A) Processing helix chain 'l' and resid 225 through 234 Processing helix chain 'l' and resid 269 through 279 Processing helix chain 'l' and resid 284 through 298 Processing helix chain 'm' and resid 98 through 107 Processing helix chain 'm' and resid 111 through 125 removed outlier: 3.597A pdb=" N LEU m 115 " --> pdb=" O ASP m 111 " (cutoff:3.500A) Processing helix chain 'm' and resid 163 through 179 removed outlier: 3.929A pdb=" N MET m 172 " --> pdb=" O GLU m 168 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLY m 179 " --> pdb=" O GLY m 175 " (cutoff:3.500A) Processing helix chain 'm' and resid 225 through 234 removed outlier: 3.501A pdb=" N ARG m 234 " --> pdb=" O GLY m 230 " (cutoff:3.500A) Processing helix chain 'm' and resid 269 through 280 removed outlier: 3.670A pdb=" N LEU m 273 " --> pdb=" O ASP m 269 " (cutoff:3.500A) Processing helix chain 'm' and resid 284 through 298 Processing helix chain 'B' and resid 2 through 12 removed outlier: 3.648A pdb=" N LYS B 12 " --> pdb=" O ASP B 8 " (cutoff:3.500A) Processing helix chain 'B' and resid 48 through 52 Processing helix chain 'B' and resid 61 through 66 removed outlier: 3.716A pdb=" N VAL B 65 " --> pdb=" O ASN B 61 " (cutoff:3.500A) Processing helix chain 'B' and resid 70 through 77 Processing helix chain 'B' and resid 81 through 92 Processing helix chain 'B' and resid 121 through 134 Processing helix chain 'B' and resid 148 through 152 removed outlier: 3.787A pdb=" N ASN B 151 " --> pdb=" O ASN B 148 " (cutoff:3.500A) Processing helix chain 'B' and resid 153 through 159 Processing helix chain 'C' and resid 28 through 43 removed outlier: 3.600A pdb=" N PHE C 32 " --> pdb=" O PRO C 28 " (cutoff:3.500A) Processing helix chain 'C' and resid 109 through 122 removed outlier: 3.506A pdb=" N LEU C 113 " --> pdb=" O CYS C 109 " (cutoff:3.500A) Processing helix chain 'C' and resid 144 through 154 Processing helix chain 'C' and resid 169 through 177 removed outlier: 3.966A pdb=" N ASP C 173 " --> pdb=" O ASN C 169 " (cutoff:3.500A) Processing helix chain 'C' and resid 221 through 223 No H-bonds generated for 'chain 'C' and resid 221 through 223' Processing helix chain 'C' and resid 225 through 229 Processing helix chain 'D' and resid 6 through 10 removed outlier: 3.656A pdb=" N LYS D 10 " --> pdb=" O THR D 7 " (cutoff:3.500A) Processing helix chain 'D' and resid 58 through 66 Processing helix chain 'D' and resid 98 through 110 removed outlier: 3.596A pdb=" N ASP D 110 " --> pdb=" O ARG D 106 " (cutoff:3.500A) Processing helix chain 'D' and resid 110 through 132 removed outlier: 3.712A pdb=" N ARG D 125 " --> pdb=" O ILE D 121 " (cutoff:3.500A) removed outlier: 4.119A pdb=" N VAL D 126 " --> pdb=" O LEU D 122 " (cutoff:3.500A) Processing helix chain 'D' and resid 142 through 158 removed outlier: 3.792A pdb=" N GLN D 158 " --> pdb=" O LYS D 154 " (cutoff:3.500A) Processing helix chain 'D' and resid 161 through 184 Processing helix chain 'D' and resid 196 through 221 removed outlier: 4.015A pdb=" N LEU D 202 " --> pdb=" O TYR D 198 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LEU D 220 " --> pdb=" O SER D 216 " (cutoff:3.500A) Processing helix chain 'D' and resid 237 through 244 removed outlier: 3.580A pdb=" N ASP D 241 " --> pdb=" O GLY D 237 " (cutoff:3.500A) Processing helix chain 'D' and resid 250 through 261 Processing helix chain 'D' and resid 264 through 279 removed outlier: 3.567A pdb=" N ASN D 279 " --> pdb=" O TYR D 275 " (cutoff:3.500A) Processing helix chain 'D' and resid 280 through 294 Processing helix chain 'E' and resid 58 through 67 Processing helix chain 'E' and resid 98 through 110 Processing helix chain 'E' and resid 110 through 132 Processing helix chain 'E' and resid 142 through 159 Processing helix chain 'E' and resid 161 through 184 Processing helix chain 'E' and resid 196 through 220 removed outlier: 3.753A pdb=" N LEU E 220 " --> pdb=" O SER E 216 " (cutoff:3.500A) Processing helix chain 'E' and resid 236 through 248 removed outlier: 3.616A pdb=" N PHE E 240 " --> pdb=" O GLY E 236 " (cutoff:3.500A) removed outlier: 4.033A pdb=" N ILE E 245 " --> pdb=" O ASP E 241 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N ILE E 246 " --> pdb=" O VAL E 242 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N THR E 248 " --> pdb=" O ASP E 244 " (cutoff:3.500A) Processing helix chain 'E' and resid 250 through 262 Processing helix chain 'E' and resid 264 through 280 Processing helix chain 'E' and resid 280 through 295 Processing helix chain 'G' and resid 96 through 105 Processing helix chain 'G' and resid 111 through 125 removed outlier: 3.921A pdb=" N LEU G 115 " --> pdb=" O ASP G 111 " (cutoff:3.500A) Processing helix chain 'G' and resid 163 through 179 removed outlier: 3.930A pdb=" N MET G 172 " --> pdb=" O GLU G 168 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N GLY G 179 " --> pdb=" O GLY G 175 " (cutoff:3.500A) Processing helix chain 'G' and resid 225 through 235 Processing helix chain 'G' and resid 269 through 278 Processing helix chain 'G' and resid 284 through 298 Processing helix chain 'H' and resid 15 through 30 removed outlier: 3.640A pdb=" N VAL H 19 " --> pdb=" O GLY H 15 " (cutoff:3.500A) Processing helix chain 'H' and resid 61 through 69 removed outlier: 3.964A pdb=" N LEU H 65 " --> pdb=" O ASP H 61 " (cutoff:3.500A) Processing helix chain 'H' and resid 72 through 74 No H-bonds generated for 'chain 'H' and resid 72 through 74' Processing helix chain 'H' and resid 98 through 108 Processing helix chain 'H' and resid 112 through 121 removed outlier: 3.589A pdb=" N TYR H 120 " --> pdb=" O ALA H 116 " (cutoff:3.500A) Processing helix chain 'I' and resid 54 through 58 removed outlier: 4.381A pdb=" N ASP I 58 " --> pdb=" O ASN I 55 " (cutoff:3.500A) Processing helix chain 'I' and resid 97 through 107 Processing helix chain 'I' and resid 111 through 125 removed outlier: 3.675A pdb=" N LEU I 115 " --> pdb=" O ASP I 111 " (cutoff:3.500A) Processing helix chain 'I' and resid 163 through 178 removed outlier: 3.573A pdb=" N ALA I 167 " --> pdb=" O ASP I 163 " (cutoff:3.500A) removed outlier: 3.898A pdb=" N MET I 172 " --> pdb=" O GLU I 168 " (cutoff:3.500A) Processing helix chain 'I' and resid 225 through 234 Processing helix chain 'I' and resid 269 through 280 Processing helix chain 'I' and resid 284 through 298 Processing helix chain 'J' and resid 53 through 58 removed outlier: 4.363A pdb=" N ASP J 58 " --> pdb=" O ASN J 55 " (cutoff:3.500A) Processing helix chain 'J' and resid 98 through 106 Processing helix chain 'J' and resid 111 through 125 removed outlier: 3.506A pdb=" N LEU J 115 " --> pdb=" O ASP J 111 " (cutoff:3.500A) Processing helix chain 'J' and resid 163 through 179 removed outlier: 3.894A pdb=" N ALA J 167 " --> pdb=" O ASP J 163 " (cutoff:3.500A) removed outlier: 4.121A pdb=" N MET J 172 " --> pdb=" O GLU J 168 " (cutoff:3.500A) Processing helix chain 'J' and resid 225 through 234 Processing helix chain 'J' and resid 269 through 279 Processing helix chain 'J' and resid 284 through 298 Processing helix chain 'K' and resid 98 through 106 Processing helix chain 'K' and resid 111 through 125 removed outlier: 3.944A pdb=" N LEU K 115 " --> pdb=" O ASP K 111 " (cutoff:3.500A) Processing helix chain 'K' and resid 163 through 179 removed outlier: 3.925A pdb=" N MET K 172 " --> pdb=" O GLU K 168 " (cutoff:3.500A) Processing helix chain 'K' and resid 225 through 234 Processing helix chain 'K' and resid 269 through 279 Processing helix chain 'K' and resid 284 through 298 Processing helix chain 'L' and resid 53 through 57 removed outlier: 3.610A pdb=" N ASP L 56 " --> pdb=" O ASN L 53 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ALA L 57 " --> pdb=" O PRO L 54 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 53 through 57' Processing helix chain 'L' and resid 99 through 105 Processing helix chain 'L' and resid 111 through 125 removed outlier: 3.716A pdb=" N LEU L 115 " --> pdb=" O ASP L 111 " (cutoff:3.500A) Processing helix chain 'L' and resid 163 through 179 removed outlier: 3.975A pdb=" N MET L 172 " --> pdb=" O GLU L 168 " (cutoff:3.500A) Processing helix chain 'L' and resid 225 through 234 Processing helix chain 'L' and resid 269 through 279 Processing helix chain 'L' and resid 284 through 298 Processing helix chain 'M' and resid 98 through 107 Processing helix chain 'M' and resid 111 through 125 removed outlier: 3.598A pdb=" N LEU M 115 " --> pdb=" O ASP M 111 " (cutoff:3.500A) Processing helix chain 'M' and resid 163 through 179 removed outlier: 3.929A pdb=" N MET M 172 " --> pdb=" O GLU M 168 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N GLY M 179 " --> pdb=" O GLY M 175 " (cutoff:3.500A) Processing helix chain 'M' and resid 225 through 234 removed outlier: 3.502A pdb=" N ARG M 234 " --> pdb=" O GLY M 230 " (cutoff:3.500A) Processing helix chain 'M' and resid 269 through 280 removed outlier: 3.669A pdb=" N LEU M 273 " --> pdb=" O ASP M 269 " (cutoff:3.500A) Processing helix chain 'M' and resid 284 through 298 Processing helix chain 'A' and resid 10 through 14 removed outlier: 3.682A pdb=" N ALA A 14 " --> pdb=" O GLN A 11 " (cutoff:3.500A) Processing helix chain 'A' and resid 17 through 25 removed outlier: 3.597A pdb=" N TYR A 24 " --> pdb=" O GLU A 20 " (cutoff:3.500A) Processing helix chain 'A' and resid 38 through 51 Processing helix chain 'A' and resid 95 through 109 Processing helix chain 'A' and resid 112 through 116 removed outlier: 3.707A pdb=" N LYS A 115 " --> pdb=" O ASP A 112 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ALA A 116 " --> pdb=" O LEU A 113 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 112 through 116' Processing helix chain 'A' and resid 117 through 126 Processing helix chain 'A' and resid 135 through 151 Processing helix chain 'A' and resid 173 through 185 Processing helix chain 'A' and resid 194 through 201 Processing helix chain 'A' and resid 203 through 209 Processing helix chain 'A' and resid 223 through 228 Processing helix chain 'A' and resid 236 through 254 removed outlier: 3.744A pdb=" N VAL A 240 " --> pdb=" O THR A 236 " (cutoff:3.500A) Processing helix chain 'A' and resid 261 through 286 removed outlier: 3.663A pdb=" N ASP A 286 " --> pdb=" O ASN A 282 " (cutoff:3.500A) Processing helix chain 'A' and resid 308 through 329 Processing helix chain 'A' and resid 346 through 358 removed outlier: 4.801A pdb=" N TRP A 351 " --> pdb=" O LYS A 348 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N ASN A 353 " --> pdb=" O ALA A 350 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N VAL A 355 " --> pdb=" O GLN A 352 " (cutoff:3.500A) Processing helix chain 'A' and resid 376 through 388 removed outlier: 3.936A pdb=" N PHE A 388 " --> pdb=" O LEU A 384 " (cutoff:3.500A) Processing helix chain 'A' and resid 399 through 414 removed outlier: 3.636A pdb=" N THR A 403 " --> pdb=" O MET A 399 " (cutoff:3.500A) Processing helix chain 'A' and resid 452 through 457 removed outlier: 3.577A pdb=" N SER A 455 " --> pdb=" O SER A 452 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N LYS A 456 " --> pdb=" O SER A 453 " (cutoff:3.500A) Processing helix chain 'A' and resid 464 through 472 removed outlier: 3.553A pdb=" N LYS A 468 " --> pdb=" O GLY A 464 " (cutoff:3.500A) Processing helix chain 'A' and resid 481 through 488 removed outlier: 4.194A pdb=" N VAL A 484 " --> pdb=" O ASP A 481 " (cutoff:3.500A) removed outlier: 5.342A pdb=" N LYS A 485 " --> pdb=" O HIS A 482 " (cutoff:3.500A) removed outlier: 3.654A pdb=" N SER A 487 " --> pdb=" O VAL A 484 " (cutoff:3.500A) Processing helix chain 'A' and resid 495 through 505 removed outlier: 3.849A pdb=" N HIS A 504 " --> pdb=" O VAL A 500 " (cutoff:3.500A) Processing helix chain 'A' and resid 512 through 515 Processing helix chain 'A' and resid 516 through 532 Processing helix chain 'A' and resid 545 through 567 Processing helix chain 'A' and resid 592 through 610 removed outlier: 4.193A pdb=" N LEU A 596 " --> pdb=" O GLN A 592 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N GLU A 610 " --> pdb=" O THR A 606 " (cutoff:3.500A) Processing helix chain 'A' and resid 624 through 640 Processing helix chain 'A' and resid 654 through 667 Processing helix chain 'A' and resid 684 through 699 Processing helix chain 'A' and resid 704 through 709 removed outlier: 3.598A pdb=" N LYS A 707 " --> pdb=" O ASP A 704 " (cutoff:3.500A) Processing helix chain 'A' and resid 743 through 752 Processing helix chain 'A' and resid 773 through 777 Processing helix chain 'A' and resid 800 through 805 Processing helix chain 'A' and resid 813 through 819 removed outlier: 4.189A pdb=" N GLY A 819 " --> pdb=" O ASN A 815 " (cutoff:3.500A) Processing helix chain 'A' and resid 827 through 840 Processing helix chain 'A' and resid 858 through 863 Processing helix chain 'A' and resid 910 through 915 removed outlier: 3.674A pdb=" N ASP A 915 " --> pdb=" O TYR A 912 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'a' and resid 32 through 36 removed outlier: 3.707A pdb=" N VAL a 58 " --> pdb=" O ILE a 70 " (cutoff:3.500A) removed outlier: 5.474A pdb=" N TYR a 62 " --> pdb=" O VAL a 66 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N VAL a 66 " --> pdb=" O TYR a 62 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'a' and resid 298 through 299 removed outlier: 3.833A pdb=" N ASN a 298 " --> pdb=" O LYS a 306 " (cutoff:3.500A) removed outlier: 3.856A pdb=" N LYS a 306 " --> pdb=" O ASN a 298 " (cutoff:3.500A) No H-bonds generated for sheet with id=AA2 Processing sheet with id=AA3, first strand: chain 'a' and resid 420 through 423 removed outlier: 7.049A pdb=" N CYS a 393 " --> pdb=" O LEU a 476 " (cutoff:3.500A) removed outlier: 7.582A pdb=" N THR a 478 " --> pdb=" O CYS a 393 " (cutoff:3.500A) removed outlier: 6.015A pdb=" N PHE a 395 " --> pdb=" O THR a 478 " (cutoff:3.500A) removed outlier: 6.157A pdb=" N SER a 394 " --> pdb=" O VAL a 508 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N ASP a 510 " --> pdb=" O SER a 394 " (cutoff:3.500A) removed outlier: 7.371A pdb=" N GLY a 396 " --> pdb=" O ASP a 510 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N LEU a 507 " --> pdb=" O ILE a 538 " (cutoff:3.500A) removed outlier: 7.837A pdb=" N SER a 540 " --> pdb=" O LEU a 507 " (cutoff:3.500A) removed outlier: 7.331A pdb=" N LEU a 509 " --> pdb=" O SER a 540 " (cutoff:3.500A) removed outlier: 6.451A pdb=" N PHE a 366 " --> pdb=" O VAL a 577 " (cutoff:3.500A) removed outlier: 7.383A pdb=" N TRP a 579 " --> pdb=" O PHE a 366 " (cutoff:3.500A) removed outlier: 6.198A pdb=" N ILE a 368 " --> pdb=" O TRP a 579 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N GLY a 583 " --> pdb=" O ASP a 580 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'a' and resid 674 through 679 removed outlier: 5.834A pdb=" N LYS a 675 " --> pdb=" O ILE a 719 " (cutoff:3.500A) removed outlier: 7.195A pdb=" N VAL a 721 " --> pdb=" O LYS a 675 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N LEU a 677 " --> pdb=" O VAL a 721 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N SER a 646 " --> pdb=" O TYR a 718 " (cutoff:3.500A) removed outlier: 7.821A pdb=" N VAL a 720 " --> pdb=" O SER a 646 " (cutoff:3.500A) removed outlier: 6.566A pdb=" N GLY a 648 " --> pdb=" O VAL a 720 " (cutoff:3.500A) removed outlier: 7.419A pdb=" N ALA a 722 " --> pdb=" O GLY a 648 " (cutoff:3.500A) removed outlier: 5.886A pdb=" N ILE a 650 " --> pdb=" O ALA a 722 " (cutoff:3.500A) removed outlier: 6.202A pdb=" N PHE a 647 " --> pdb=" O TRP a 736 " (cutoff:3.500A) removed outlier: 7.737A pdb=" N ILE a 738 " --> pdb=" O PHE a 647 " (cutoff:3.500A) removed outlier: 6.091A pdb=" N LEU a 649 " --> pdb=" O ILE a 738 " (cutoff:3.500A) removed outlier: 6.839A pdb=" N ALA a 737 " --> pdb=" O HIS a 768 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'a' and resid 881 through 882 Processing sheet with id=AA6, first strand: chain 'b' and resid 15 through 17 removed outlier: 3.525A pdb=" N LEU b 15 " --> pdb=" O TYR b 47 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'b' and resid 31 through 32 Processing sheet with id=AA8, first strand: chain 'b' and resid 104 through 107 WARNING: can't find start of bonding for strands! previous: chain 'b' and resid 112 through 117 current: chain 'c' and resid 93 through 104 WARNING: can't find start of bonding for strands! previous: chain 'c' and resid 93 through 104 current: chain 'c' and resid 129 through 133 WARNING: can't find start of bonding for strands! previous: chain 'c' and resid 129 through 133 current: chain 'c' and resid 205 through 219 WARNING: can't find start of bonding for strands! previous: chain 'c' and resid 205 through 219 current: chain 'c' and resid 238 through 241 Processing sheet with id=AA9, first strand: chain 'b' and resid 139 through 142 Processing sheet with id=AB1, first strand: chain 'd' and resid 37 through 39 removed outlier: 7.728A pdb=" N VAL d 23 " --> pdb=" O THR d 57 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'd' and resid 47 through 48 removed outlier: 6.509A pdb=" N ILE d 48 " --> pdb=" O PHE d 72 " (cutoff:3.500A) removed outlier: 3.874A pdb=" N ILE d 87 " --> pdb=" O TRP d 73 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'e' and resid 2 through 5 removed outlier: 6.331A pdb=" N ILE e 48 " --> pdb=" O PHE e 72 " (cutoff:3.500A) removed outlier: 7.408A pdb=" N THR e 74 " --> pdb=" O ILE e 48 " (cutoff:3.500A) removed outlier: 5.545A pdb=" N LEU e 50 " --> pdb=" O THR e 74 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'e' and resid 19 through 24 Processing sheet with id=AB5, first strand: chain 'g' and resid 11 through 12 Processing sheet with id=AB6, first strand: chain 'g' and resid 21 through 26 WARNING: can't find start of bonding for strands! previous: chain 'g' and resid 35 through 36 current: chain 'g' and resid 149 through 152 WARNING: can't find start of bonding for strands! previous: chain 'g' and resid 149 through 152 current: chain 'g' and resid 221 through 224 Processing sheet with id=AB7, first strand: chain 'g' and resid 40 through 46 removed outlier: 7.384A pdb=" N SER g 212 " --> pdb=" O ILE g 62 " (cutoff:3.500A) removed outlier: 7.190A pdb=" N THR g 64 " --> pdb=" O SER g 212 " (cutoff:3.500A) removed outlier: 5.960A pdb=" N GLN g 214 " --> pdb=" O THR g 64 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N ASN g 66 " --> pdb=" O GLN g 214 " (cutoff:3.500A) removed outlier: 4.737A pdb=" N GLN g 214 " --> pdb=" O GLU g 204 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'g' and resid 254 through 255 removed outlier: 3.666A pdb=" N VAL g 260 " --> pdb=" O VAL g 255 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'h' and resid 2 through 8 WARNING: can't find start of bonding for strands! previous: chain 'h' and resid 2 through 8 current: chain 'h' and resid 51 through 54 No H-bonds generated for sheet with id=AB9 Processing sheet with id=AC1, first strand: chain 'h' and resid 90 through 93 removed outlier: 3.652A pdb=" N PHE h 147 " --> pdb=" O VAL h 93 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'i' and resid 11 through 12 Processing sheet with id=AC3, first strand: chain 'i' and resid 16 through 18 WARNING: can't find start of bonding for strands! previous: chain 'i' and resid 16 through 18 current: chain 'i' and resid 35 through 36 WARNING: can't find start of bonding for strands! previous: chain 'i' and resid 35 through 36 current: chain 'i' and resid 149 through 152 WARNING: can't find start of bonding for strands! previous: chain 'i' and resid 149 through 152 current: chain 'i' and resid 221 through 224 No H-bonds generated for sheet with id=AC3 Processing sheet with id=AC4, first strand: chain 'i' and resid 40 through 45 removed outlier: 4.647A pdb=" N ALA i 68 " --> pdb=" O VAL i 199 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'j' and resid 11 through 12 Processing sheet with id=AC6, first strand: chain 'j' and resid 16 through 18 WARNING: can't find start of bonding for strands! previous: chain 'j' and resid 16 through 18 current: chain 'j' and resid 35 through 36 WARNING: can't find start of bonding for strands! previous: chain 'j' and resid 35 through 36 current: chain 'j' and resid 149 through 152 WARNING: can't find start of bonding for strands! previous: chain 'j' and resid 149 through 152 current: chain 'j' and resid 221 through 224 No H-bonds generated for sheet with id=AC6 Processing sheet with id=AC7, first strand: chain 'j' and resid 40 through 47 Processing sheet with id=AC8, first strand: chain 'j' and resid 254 through 255 removed outlier: 3.713A pdb=" N VAL j 255 " --> pdb=" O VAL j 260 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL j 260 " --> pdb=" O VAL j 255 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC8 Processing sheet with id=AC9, first strand: chain 'k' and resid 9 through 12 removed outlier: 3.800A pdb=" N LEU k 10 " --> pdb=" O PHE k 301 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'k' and resid 16 through 18 WARNING: can't find start of bonding for strands! previous: chain 'k' and resid 16 through 18 current: chain 'k' and resid 35 through 36 WARNING: can't find start of bonding for strands! previous: chain 'k' and resid 35 through 36 current: chain 'k' and resid 148 through 152 WARNING: can't find start of bonding for strands! previous: chain 'k' and resid 148 through 152 current: chain 'k' and resid 221 through 224 No H-bonds generated for sheet with id=AD1 Processing sheet with id=AD2, first strand: chain 'k' and resid 40 through 47 Processing sheet with id=AD3, first strand: chain 'k' and resid 254 through 255 Processing sheet with id=AD4, first strand: chain 'l' and resid 11 through 12 Processing sheet with id=AD5, first strand: chain 'l' and resid 16 through 18 WARNING: can't find start of bonding for strands! previous: chain 'l' and resid 16 through 18 current: chain 'l' and resid 35 through 36 WARNING: can't find start of bonding for strands! previous: chain 'l' and resid 35 through 36 current: chain 'l' and resid 149 through 152 WARNING: can't find start of bonding for strands! previous: chain 'l' and resid 149 through 152 current: chain 'l' and resid 221 through 224 No H-bonds generated for sheet with id=AD5 Processing sheet with id=AD6, first strand: chain 'l' and resid 40 through 45 removed outlier: 3.575A pdb=" N GLN l 63 " --> pdb=" O VAL l 44 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'l' and resid 203 through 204 removed outlier: 4.511A pdb=" N GLN l 214 " --> pdb=" O GLU l 204 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'l' and resid 254 through 255 removed outlier: 3.911A pdb=" N VAL l 260 " --> pdb=" O VAL l 255 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'm' and resid 11 through 12 Processing sheet with id=AE1, first strand: chain 'm' and resid 16 through 18 WARNING: can't find start of bonding for strands! previous: chain 'm' and resid 16 through 18 current: chain 'm' and resid 35 through 36 WARNING: can't find start of bonding for strands! previous: chain 'm' and resid 35 through 36 current: chain 'm' and resid 149 through 152 WARNING: can't find start of bonding for strands! previous: chain 'm' and resid 149 through 152 current: chain 'm' and resid 221 through 224 No H-bonds generated for sheet with id=AE1 Processing sheet with id=AE2, first strand: chain 'm' and resid 40 through 44 Processing sheet with id=AE3, first strand: chain 'm' and resid 254 through 255 removed outlier: 3.790A pdb=" N VAL m 255 " --> pdb=" O VAL m 260 " (cutoff:3.500A) removed outlier: 3.821A pdb=" N VAL m 260 " --> pdb=" O VAL m 255 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE3 Processing sheet with id=AE4, first strand: chain 'B' and resid 15 through 17 removed outlier: 3.525A pdb=" N LEU B 15 " --> pdb=" O TYR B 47 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'B' and resid 31 through 32 Processing sheet with id=AE6, first strand: chain 'B' and resid 104 through 107 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 112 through 117 current: chain 'C' and resid 93 through 104 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 93 through 104 current: chain 'C' and resid 129 through 133 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 129 through 133 current: chain 'C' and resid 205 through 219 WARNING: can't find start of bonding for strands! previous: chain 'C' and resid 205 through 219 current: chain 'C' and resid 238 through 241 Processing sheet with id=AE7, first strand: chain 'B' and resid 139 through 142 Processing sheet with id=AE8, first strand: chain 'D' and resid 12 through 16 removed outlier: 8.110A pdb=" N ASN D 12 " --> pdb=" O VAL D 46 " (cutoff:3.500A) removed outlier: 6.884A pdb=" N ILE D 48 " --> pdb=" O ASN D 12 " (cutoff:3.500A) removed outlier: 6.908A pdb=" N TYR D 14 " --> pdb=" O ILE D 48 " (cutoff:3.500A) removed outlier: 5.865A pdb=" N LEU D 50 " --> pdb=" O TYR D 14 " (cutoff:3.500A) removed outlier: 6.527A pdb=" N LEU D 16 " --> pdb=" O LEU D 50 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N ILE D 70 " --> pdb=" O VAL D 46 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N ILE D 87 " --> pdb=" O TRP D 73 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N MET E 81 " --> pdb=" O LYS E 75 " (cutoff:3.500A) removed outlier: 6.310A pdb=" N LYS E 75 " --> pdb=" O MET E 81 " (cutoff:3.500A) removed outlier: 6.516A pdb=" N VAL E 46 " --> pdb=" O ILE E 70 " (cutoff:3.500A) removed outlier: 7.252A pdb=" N PHE E 72 " --> pdb=" O VAL E 46 " (cutoff:3.500A) removed outlier: 6.295A pdb=" N ILE E 48 " --> pdb=" O PHE E 72 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N THR E 74 " --> pdb=" O ILE E 48 " (cutoff:3.500A) removed outlier: 5.511A pdb=" N LEU E 50 " --> pdb=" O THR E 74 " (cutoff:3.500A) removed outlier: 5.587A pdb=" N ASN E 12 " --> pdb=" O PHE E 47 " (cutoff:3.500A) removed outlier: 7.105A pdb=" N GLY E 49 " --> pdb=" O ASN E 12 " (cutoff:3.500A) removed outlier: 6.472A pdb=" N TYR E 14 " --> pdb=" O GLY E 49 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'D' and resid 37 through 39 removed outlier: 7.355A pdb=" N VAL D 23 " --> pdb=" O THR D 57 " (cutoff:3.500A) removed outlier: 7.245A pdb=" N VAL E 23 " --> pdb=" O THR E 57 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'G' and resid 11 through 12 Processing sheet with id=AF2, first strand: chain 'G' and resid 21 through 26 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 35 through 36 current: chain 'G' and resid 149 through 152 WARNING: can't find start of bonding for strands! previous: chain 'G' and resid 149 through 152 current: chain 'G' and resid 221 through 224 Processing sheet with id=AF3, first strand: chain 'G' and resid 40 through 46 removed outlier: 7.382A pdb=" N SER G 212 " --> pdb=" O ILE G 62 " (cutoff:3.500A) removed outlier: 7.191A pdb=" N THR G 64 " --> pdb=" O SER G 212 " (cutoff:3.500A) removed outlier: 5.961A pdb=" N GLN G 214 " --> pdb=" O THR G 64 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N ASN G 66 " --> pdb=" O GLN G 214 " (cutoff:3.500A) removed outlier: 4.736A pdb=" N GLN G 214 " --> pdb=" O GLU G 204 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'G' and resid 254 through 255 removed outlier: 3.666A pdb=" N VAL G 260 " --> pdb=" O VAL G 255 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'H' and resid 2 through 8 WARNING: can't find start of bonding for strands! previous: chain 'H' and resid 2 through 8 current: chain 'H' and resid 51 through 54 No H-bonds generated for sheet with id=AF5 Processing sheet with id=AF6, first strand: chain 'H' and resid 90 through 93 removed outlier: 3.652A pdb=" N PHE H 147 " --> pdb=" O VAL H 93 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'I' and resid 11 through 12 Processing sheet with id=AF8, first strand: chain 'I' and resid 16 through 18 WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 16 through 18 current: chain 'I' and resid 35 through 36 WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 35 through 36 current: chain 'I' and resid 149 through 152 WARNING: can't find start of bonding for strands! previous: chain 'I' and resid 149 through 152 current: chain 'I' and resid 221 through 224 No H-bonds generated for sheet with id=AF8 Processing sheet with id=AF9, first strand: chain 'I' and resid 40 through 45 removed outlier: 4.647A pdb=" N ALA I 68 " --> pdb=" O VAL I 199 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'J' and resid 11 through 12 Processing sheet with id=AG2, first strand: chain 'J' and resid 16 through 18 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 16 through 18 current: chain 'J' and resid 35 through 36 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 35 through 36 current: chain 'J' and resid 149 through 152 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 149 through 152 current: chain 'J' and resid 221 through 224 No H-bonds generated for sheet with id=AG2 Processing sheet with id=AG3, first strand: chain 'J' and resid 40 through 47 Processing sheet with id=AG4, first strand: chain 'J' and resid 254 through 255 removed outlier: 3.713A pdb=" N VAL J 255 " --> pdb=" O VAL J 260 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N VAL J 260 " --> pdb=" O VAL J 255 " (cutoff:3.500A) No H-bonds generated for sheet with id=AG4 Processing sheet with id=AG5, first strand: chain 'K' and resid 9 through 12 removed outlier: 3.800A pdb=" N LEU K 10 " --> pdb=" O PHE K 301 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'K' and resid 16 through 18 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 16 through 18 current: chain 'K' and resid 35 through 36 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 35 through 36 current: chain 'K' and resid 148 through 152 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 148 through 152 current: chain 'K' and resid 221 through 224 No H-bonds generated for sheet with id=AG6 Processing sheet with id=AG7, first strand: chain 'K' and resid 40 through 47 Processing sheet with id=AG8, first strand: chain 'K' and resid 254 through 255 Processing sheet with id=AG9, first strand: chain 'L' and resid 11 through 12 Processing sheet with id=AH1, first strand: chain 'L' and resid 16 through 18 WARNING: can't find start of bonding for strands! previous: chain 'L' and resid 16 through 18 current: chain 'L' and resid 35 through 36 WARNING: can't find start of bonding for strands! previous: chain 'L' and resid 35 through 36 current: chain 'L' and resid 149 through 152 WARNING: can't find start of bonding for strands! previous: chain 'L' and resid 149 through 152 current: chain 'L' and resid 221 through 224 No H-bonds generated for sheet with id=AH1 Processing sheet with id=AH2, first strand: chain 'L' and resid 40 through 45 removed outlier: 3.576A pdb=" N GLN L 63 " --> pdb=" O VAL L 44 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'L' and resid 203 through 204 removed outlier: 4.509A pdb=" N GLN L 214 " --> pdb=" O GLU L 204 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'L' and resid 254 through 255 removed outlier: 3.910A pdb=" N VAL L 260 " --> pdb=" O VAL L 255 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'M' and resid 11 through 12 Processing sheet with id=AH6, first strand: chain 'M' and resid 16 through 18 WARNING: can't find start of bonding for strands! previous: chain 'M' and resid 16 through 18 current: chain 'M' and resid 35 through 36 WARNING: can't find start of bonding for strands! previous: chain 'M' and resid 35 through 36 current: chain 'M' and resid 149 through 152 WARNING: can't find start of bonding for strands! previous: chain 'M' and resid 149 through 152 current: chain 'M' and resid 221 through 224 No H-bonds generated for sheet with id=AH6 Processing sheet with id=AH7, first strand: chain 'M' and resid 40 through 44 Processing sheet with id=AH8, first strand: chain 'M' and resid 254 through 255 removed outlier: 3.791A pdb=" N VAL M 255 " --> pdb=" O VAL M 260 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL M 260 " --> pdb=" O VAL M 255 " (cutoff:3.500A) No H-bonds generated for sheet with id=AH8 Processing sheet with id=AH9, first strand: chain 'A' and resid 32 through 36 removed outlier: 3.707A pdb=" N VAL A 58 " --> pdb=" O ILE A 70 " (cutoff:3.500A) removed outlier: 5.474A pdb=" N TYR A 62 " --> pdb=" O VAL A 66 " (cutoff:3.500A) removed outlier: 5.105A pdb=" N VAL A 66 " --> pdb=" O TYR A 62 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'A' and resid 298 through 299 removed outlier: 3.832A pdb=" N ASN A 298 " --> pdb=" O LYS A 306 " (cutoff:3.500A) removed outlier: 3.857A pdb=" N LYS A 306 " --> pdb=" O ASN A 298 " (cutoff:3.500A) No H-bonds generated for sheet with id=AI1 Processing sheet with id=AI2, first strand: chain 'A' and resid 420 through 423 removed outlier: 7.049A pdb=" N CYS A 393 " --> pdb=" O LEU A 476 " (cutoff:3.500A) removed outlier: 7.582A pdb=" N THR A 478 " --> pdb=" O CYS A 393 " (cutoff:3.500A) removed outlier: 6.015A pdb=" N PHE A 395 " --> pdb=" O THR A 478 " (cutoff:3.500A) removed outlier: 6.158A pdb=" N SER A 394 " --> pdb=" O VAL A 508 " (cutoff:3.500A) removed outlier: 7.340A pdb=" N ASP A 510 " --> pdb=" O SER A 394 " (cutoff:3.500A) removed outlier: 7.372A pdb=" N GLY A 396 " --> pdb=" O ASP A 510 " (cutoff:3.500A) removed outlier: 6.712A pdb=" N LEU A 507 " --> pdb=" O ILE A 538 " (cutoff:3.500A) removed outlier: 7.837A pdb=" N SER A 540 " --> pdb=" O LEU A 507 " (cutoff:3.500A) removed outlier: 7.332A pdb=" N LEU A 509 " --> pdb=" O SER A 540 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N PHE A 366 " --> pdb=" O VAL A 577 " (cutoff:3.500A) removed outlier: 7.384A pdb=" N TRP A 579 " --> pdb=" O PHE A 366 " (cutoff:3.500A) removed outlier: 6.198A pdb=" N ILE A 368 " --> pdb=" O TRP A 579 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N GLY A 583 " --> pdb=" O ASP A 580 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'A' and resid 674 through 679 removed outlier: 5.833A pdb=" N LYS A 675 " --> pdb=" O ILE A 719 " (cutoff:3.500A) removed outlier: 7.195A pdb=" N VAL A 721 " --> pdb=" O LYS A 675 " (cutoff:3.500A) removed outlier: 6.279A pdb=" N LEU A 677 " --> pdb=" O VAL A 721 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N SER A 646 " --> pdb=" O TYR A 718 " (cutoff:3.500A) removed outlier: 7.821A pdb=" N VAL A 720 " --> pdb=" O SER A 646 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N GLY A 648 " --> pdb=" O VAL A 720 " (cutoff:3.500A) removed outlier: 7.419A pdb=" N ALA A 722 " --> pdb=" O GLY A 648 " (cutoff:3.500A) removed outlier: 5.887A pdb=" N ILE A 650 " --> pdb=" O ALA A 722 " (cutoff:3.500A) removed outlier: 6.203A pdb=" N PHE A 647 " --> pdb=" O TRP A 736 " (cutoff:3.500A) removed outlier: 7.736A pdb=" N ILE A 738 " --> pdb=" O PHE A 647 " (cutoff:3.500A) removed outlier: 6.092A pdb=" N LEU A 649 " --> pdb=" O ILE A 738 " (cutoff:3.500A) removed outlier: 6.839A pdb=" N ALA A 737 " --> pdb=" O HIS A 768 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'A' and resid 881 through 882 2124 hydrogen bonds defined for protein. 6035 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 118 hydrogen bonds 204 hydrogen bond angles 0 basepair planarities 48 basepair parallelities 162 stacking parallelities Total time for adding SS restraints: 33.79 Time building geometry restraints manager: 14.29 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 10824 1.31 - 1.44: 19965 1.44 - 1.56: 37243 1.56 - 1.69: 654 1.69 - 1.82: 439 Bond restraints: 69125 Sorted by residual: bond pdb=" CA LEU e 31 " pdb=" C LEU e 31 " ideal model delta sigma weight residual 1.528 1.436 0.092 1.32e-02 5.74e+03 4.83e+01 bond pdb=" N TYR a 84 " pdb=" CA TYR a 84 " ideal model delta sigma weight residual 1.464 1.382 0.082 1.30e-02 5.92e+03 3.97e+01 bond pdb=" CA LYS A 83 " pdb=" C LYS A 83 " ideal model delta sigma weight residual 1.523 1.440 0.083 1.34e-02 5.57e+03 3.86e+01 bond pdb=" C ARG e 96 " pdb=" N PRO e 97 " ideal model delta sigma weight residual 1.330 1.393 -0.063 1.22e-02 6.72e+03 2.63e+01 bond pdb=" C VAL a 886 " pdb=" O VAL a 886 " ideal model delta sigma weight residual 1.232 1.181 0.050 1.15e-02 7.56e+03 1.91e+01 ... (remaining 69120 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.77: 92031 2.77 - 5.53: 2412 5.53 - 8.30: 489 8.30 - 11.06: 114 11.06 - 13.83: 20 Bond angle restraints: 95066 Sorted by residual: angle pdb=" N GLU l 98 " pdb=" CA GLU l 98 " pdb=" C GLU l 98 " ideal model delta sigma weight residual 113.97 100.64 13.33 1.28e+00 6.10e-01 1.08e+02 angle pdb=" N GLU L 98 " pdb=" CA GLU L 98 " pdb=" C GLU L 98 " ideal model delta sigma weight residual 113.97 100.69 13.28 1.28e+00 6.10e-01 1.08e+02 angle pdb=" C ASN j 53 " pdb=" CA ASN j 53 " pdb=" CB ASN j 53 " ideal model delta sigma weight residual 111.20 118.37 -7.17 7.10e-01 1.98e+00 1.02e+02 angle pdb=" C ASN J 53 " pdb=" CA ASN J 53 " pdb=" CB ASN J 53 " ideal model delta sigma weight residual 111.20 118.33 -7.13 7.10e-01 1.98e+00 1.01e+02 angle pdb=" N ILE A 13 " pdb=" CA ILE A 13 " pdb=" C ILE A 13 " ideal model delta sigma weight residual 112.90 103.37 9.53 9.60e-01 1.09e+00 9.86e+01 ... (remaining 95061 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.61: 37931 35.61 - 71.22: 2500 71.22 - 106.83: 136 106.83 - 142.44: 10 142.44 - 178.05: 21 Dihedral angle restraints: 40598 sinusoidal: 18037 harmonic: 22561 Sorted by residual: dihedral pdb=" C5' C P 22 " pdb=" C4' C P 22 " pdb=" C3' C P 22 " pdb=" O3' C P 22 " ideal model delta sinusoidal sigma weight residual 147.00 73.39 73.61 1 8.00e+00 1.56e-02 1.08e+02 dihedral pdb=" C5' C p 22 " pdb=" C4' C p 22 " pdb=" C3' C p 22 " pdb=" O3' C p 22 " ideal model delta sinusoidal sigma weight residual 147.00 73.48 73.52 1 8.00e+00 1.56e-02 1.07e+02 dihedral pdb=" C4' C p 22 " pdb=" C3' C p 22 " pdb=" C2' C p 22 " pdb=" C1' C p 22 " ideal model delta sinusoidal sigma weight residual -35.00 34.42 -69.42 1 8.00e+00 1.56e-02 9.73e+01 ... (remaining 40595 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.134: 10391 0.134 - 0.269: 446 0.269 - 0.403: 40 0.403 - 0.538: 6 0.538 - 0.672: 4 Chirality restraints: 10887 Sorted by residual: chirality pdb=" C3' C p 41 " pdb=" C4' C p 41 " pdb=" O3' C p 41 " pdb=" C2' C p 41 " both_signs ideal model delta sigma weight residual False -2.74 -2.07 -0.67 2.00e-01 2.50e+01 1.13e+01 chirality pdb=" C3' C P 41 " pdb=" C4' C P 41 " pdb=" O3' C P 41 " pdb=" C2' C P 41 " both_signs ideal model delta sigma weight residual False -2.74 -2.08 -0.67 2.00e-01 2.50e+01 1.12e+01 chirality pdb=" C3' DA q 52 " pdb=" C4' DA q 52 " pdb=" O3' DA q 52 " pdb=" C2' DA q 52 " both_signs ideal model delta sigma weight residual False -2.66 -2.09 -0.57 2.00e-01 2.50e+01 8.19e+00 ... (remaining 10884 not shown) Planarity restraints: 11155 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C ASN i 53 " 0.094 5.00e-02 4.00e+02 1.44e-01 3.34e+01 pdb=" N PRO i 54 " -0.250 5.00e-02 4.00e+02 pdb=" CA PRO i 54 " 0.083 5.00e-02 4.00e+02 pdb=" CD PRO i 54 " 0.073 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASN I 53 " -0.094 5.00e-02 4.00e+02 1.44e-01 3.33e+01 pdb=" N PRO I 54 " 0.250 5.00e-02 4.00e+02 pdb=" CA PRO I 54 " -0.083 5.00e-02 4.00e+02 pdb=" CD PRO I 54 " -0.073 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CA ASN i 53 " -0.022 2.00e-02 2.50e+03 4.39e-02 1.92e+01 pdb=" C ASN i 53 " 0.076 2.00e-02 2.50e+03 pdb=" O ASN i 53 " -0.029 2.00e-02 2.50e+03 pdb=" N PRO i 54 " -0.025 2.00e-02 2.50e+03 ... (remaining 11152 not shown) Histogram of nonbonded interaction distances: 1.66 - 2.31: 39 2.31 - 2.96: 31471 2.96 - 3.60: 106626 3.60 - 4.25: 182040 4.25 - 4.90: 285841 Nonbonded interactions: 606017 Sorted by model distance: nonbonded pdb=" O ASN a 356 " pdb=" ND2 ASN D 197 " model vdw 1.660 3.120 nonbonded pdb=" OE2 GLU e 185 " pdb=" OG SER h 5 " model vdw 1.871 3.040 nonbonded pdb=" OD2 ASP a 112 " pdb="MN MN a1001 " model vdw 2.176 2.320 nonbonded pdb=" OD2 ASP A 112 " pdb="MN MN A1001 " model vdw 2.177 2.320 nonbonded pdb=" OD1 ASP A 280 " pdb="MN MN A1001 " model vdw 2.182 2.320 ... (remaining 606012 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = (chain 'A' and (resid 1 through 86 or (resid 87 through 93 and (name N or name C \ A or name C or name O or name CB )) or resid 94 through 929 or resid 1000 throug \ h 1001)) selection = chain 'a' } ncs_group { reference = chain 'B' selection = chain 'b' } ncs_group { reference = chain 'C' selection = chain 'c' } ncs_group { reference = (chain 'D' and ((resid 1 and (name N or name CA or name C or name O or name CB ) \ ) or resid 2 through 8 or (resid 9 through 11 and (name N or name CA or name C o \ r name O or name CB )) or resid 12 through 31 or (resid 32 through 34 and (name \ N or name CA or name C or name O or name CB )) or resid 35 through 74 or (resid \ 75 and (name N or name CA or name C or name O or name CB )) or (resid 76 through \ 85 and (name N or name CA or name C or name O or name CB )) or resid 86 through \ 87 or (resid 88 through 94 and (name N or name CA or name C or name O or name C \ B )) or resid 95 through 105 or (resid 106 and (name N or name CA or name C or n \ ame O or name CB )) or resid 107 through 149 or resid 151 through 286 or resid 2 \ 88 through 295)) selection = (chain 'E' and ((resid 1 and (name N or name CA or name C or name O or name CB ) \ ) or resid 2 through 8 or (resid 9 through 11 and (name N or name CA or name C o \ r name O or name CB )) or resid 12 through 23 or (resid 24 and (name N or name C \ A or name C or name O or name CB )) or resid 25 through 31 or (resid 32 through \ 34 and (name N or name CA or name C or name O or name CB )) or resid 35 through \ 74 or (resid 75 and (name N or name CA or name C or name O or name CB )) or resi \ d 76 through 78 or (resid 79 through 85 and (name N or name CA or name C or name \ O or name CB )) or resid 86 through 111 or (resid 112 and (name N or name CA or \ name C or name O or name CB )) or resid 113 through 149 or resid 151 through 19 \ 2 or (resid 193 and (name N or name CA or name C or name O or name CB )) or resi \ d 194 through 269 or (resid 270 and (name N or name CA or name C or name O or na \ me CB )) or resid 271 through 286 or resid 288 through 293 or (resid 294 through \ 295 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'd' and ((resid 1 and (name N or name CA or name C or name O or name CB ) \ ) or resid 2 through 8 or (resid 9 through 11 and (name N or name CA or name C o \ r name O or name CB )) or resid 12 through 23 or (resid 24 and (name N or name C \ A or name C or name O or name CB )) or resid 25 through 31 or (resid 32 through \ 34 and (name N or name CA or name C or name O or name CB )) or resid 35 through \ 87 or (resid 88 through 94 and (name N or name CA or name C or name O or name CB \ )) or resid 95 through 105 or (resid 106 and (name N or name CA or name C or na \ me O or name CB )) or resid 107 through 111 or (resid 112 and (name N or name CA \ or name C or name O or name CB )) or resid 113 through 149 or resid 151 through \ 192 or (resid 193 and (name N or name CA or name C or name O or name CB )) or r \ esid 194 through 269 or (resid 270 and (name N or name CA or name C or name O or \ name CB )) or resid 271 through 286 or resid 288 through 293 or (resid 294 thro \ ugh 295 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'e' and (resid 1 through 23 or (resid 24 and (name N or name CA or name C \ or name O or name CB )) or resid 25 through 74 or (resid 75 and (name N or name \ CA or name C or name O or name CB )) or resid 76 through 78 or (resid 79 throug \ h 85 and (name N or name CA or name C or name O or name CB )) or resid 86 throug \ h 87 or (resid 88 through 94 and (name N or name CA or name C or name O or name \ CB )) or resid 95 through 105 or (resid 106 and (name N or name CA or name C or \ name O or name CB )) or resid 107 through 111 or (resid 112 and (name N or name \ CA or name C or name O or name CB )) or resid 113 through 149 or resid 151 throu \ gh 192 or (resid 193 and (name N or name CA or name C or name O or name CB )) or \ resid 194 through 269 or (resid 270 and (name N or name CA or name C or name O \ or name CB )) or resid 271 through 286 or resid 288 through 293 or (resid 294 th \ rough 295 and (name N or name CA or name C or name O or name CB )))) } ncs_group { reference = (chain 'G' and ((resid 2 through 3 and (name N or name CA or name C or name O or \ name CB )) or resid 4 or (resid 5 through 6 and (name N or name CA or name C or \ name O or name CB )) or resid 7 through 206 or (resid 207 through 211 and (name \ N or name CA or name C or name O or name CB )) or resid 212 through 266 or (res \ id 267 and (name N or name CA or name C or name O or name CB )) or resid 268 thr \ ough 303)) selection = (chain 'I' and (resid 2 through 58 or (resid 59 and (name N or name CA or name C \ or name O or name CB )) or resid 60 through 210 or (resid 211 and (name N or na \ me CA or name C or name O or name CB )) or resid 212 through 266 or (resid 267 a \ nd (name N or name CA or name C or name O or name CB )) or resid 268 through 303 \ )) selection = (chain 'J' and ((resid 2 through 3 and (name N or name CA or name C or name O or \ name CB )) or resid 4 or (resid 5 through 6 and (name N or name CA or name C or \ name O or name CB )) or resid 7 through 58 or (resid 59 and (name N or name CA \ or name C or name O or name CB )) or resid 60 through 206 or (resid 207 through \ 211 and (name N or name CA or name C or name O or name CB )) or resid 212 throug \ h 266 or (resid 267 and (name N or name CA or name C or name O or name CB )) or \ resid 268 through 303)) selection = (chain 'K' and ((resid 2 through 3 and (name N or name CA or name C or name O or \ name CB )) or resid 4 or (resid 5 through 6 and (name N or name CA or name C or \ name O or name CB )) or resid 7 through 58 or (resid 59 and (name N or name CA \ or name C or name O or name CB )) or resid 60 through 206 or (resid 207 through \ 211 and (name N or name CA or name C or name O or name CB )) or resid 212 throug \ h 266 or (resid 267 and (name N or name CA or name C or name O or name CB )) or \ resid 268 through 303)) selection = (chain 'L' and ((resid 2 through 3 and (name N or name CA or name C or name O or \ name CB )) or resid 4 or (resid 5 through 6 and (name N or name CA or name C or \ name O or name CB )) or resid 7 through 58 or (resid 59 and (name N or name CA \ or name C or name O or name CB )) or resid 60 through 206 or (resid 207 through \ 211 and (name N or name CA or name C or name O or name CB )) or resid 212 throug \ h 303)) selection = (chain 'M' and (resid 2 through 4 or (resid 5 through 6 and (name N or name CA o \ r name C or name O or name CB )) or resid 7 through 58 or (resid 59 and (name N \ or name CA or name C or name O or name CB )) or resid 60 through 206 or (resid 2 \ 07 through 211 and (name N or name CA or name C or name O or name CB )) or resid \ 212 through 266 or (resid 267 and (name N or name CA or name C or name O or nam \ e CB )) or resid 268 through 303)) selection = (chain 'g' and ((resid 2 through 3 and (name N or name CA or name C or name O or \ name CB )) or resid 4 or (resid 5 through 6 and (name N or name CA or name C or \ name O or name CB )) or resid 7 through 206 or (resid 207 through 211 and (name \ N or name CA or name C or name O or name CB )) or resid 212 through 266 or (res \ id 267 and (name N or name CA or name C or name O or name CB )) or resid 268 thr \ ough 303)) selection = (chain 'i' and (resid 2 through 58 or (resid 59 and (name N or name CA or name C \ or name O or name CB )) or resid 60 through 210 or (resid 211 and (name N or na \ me CA or name C or name O or name CB )) or resid 212 through 266 or (resid 267 a \ nd (name N or name CA or name C or name O or name CB )) or resid 268 through 303 \ )) selection = (chain 'j' and ((resid 2 through 3 and (name N or name CA or name C or name O or \ name CB )) or resid 4 or (resid 5 through 6 and (name N or name CA or name C or \ name O or name CB )) or resid 7 through 58 or (resid 59 and (name N or name CA \ or name C or name O or name CB )) or resid 60 through 206 or (resid 207 through \ 211 and (name N or name CA or name C or name O or name CB )) or resid 212 throug \ h 266 or (resid 267 and (name N or name CA or name C or name O or name CB )) or \ resid 268 through 303)) selection = (chain 'k' and ((resid 2 through 3 and (name N or name CA or name C or name O or \ name CB )) or resid 4 or (resid 5 through 6 and (name N or name CA or name C or \ name O or name CB )) or resid 7 through 58 or (resid 59 and (name N or name CA \ or name C or name O or name CB )) or resid 60 through 206 or (resid 207 through \ 211 and (name N or name CA or name C or name O or name CB )) or resid 212 throug \ h 266 or (resid 267 and (name N or name CA or name C or name O or name CB )) or \ resid 268 through 303)) selection = (chain 'l' and ((resid 2 through 3 and (name N or name CA or name C or name O or \ name CB )) or resid 4 or (resid 5 through 6 and (name N or name CA or name C or \ name O or name CB )) or resid 7 through 58 or (resid 59 and (name N or name CA \ or name C or name O or name CB )) or resid 60 through 206 or (resid 207 through \ 211 and (name N or name CA or name C or name O or name CB )) or resid 212 throug \ h 303)) selection = (chain 'm' and (resid 2 through 4 or (resid 5 through 6 and (name N or name CA o \ r name C or name O or name CB )) or resid 7 through 58 or (resid 59 and (name N \ or name CA or name C or name O or name CB )) or resid 60 through 206 or (resid 2 \ 07 through 211 and (name N or name CA or name C or name O or name CB )) or resid \ 212 through 266 or (resid 267 and (name N or name CA or name C or name O or nam \ e CB )) or resid 268 through 303)) } ncs_group { reference = chain 'H' selection = chain 'h' } ncs_group { reference = chain 'P' selection = chain 'p' } ncs_group { reference = chain 'Q' selection = chain 'q' } ncs_group { reference = chain 'R' 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=0.18 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: 2.850 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.360 Construct map_model_manager: 0.080 Extract box with map and model: 1.970 Check model and map are aligned: 0.380 Set scattering table: 0.470 Process input model: 137.400 Find NCS groups from input model: 2.420 Set up NCS constraints: 0.380 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.580 Set ADP refinement strategy: 0.010 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 148.920 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7583 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.092 69125 Z= 0.432 Angle : 1.114 13.826 95066 Z= 0.651 Chirality : 0.066 0.672 10887 Planarity : 0.007 0.144 11155 Dihedral : 21.278 178.052 26162 Min Nonbonded Distance : 1.660 Molprobity Statistics. All-atom Clashscore : 8.31 Ramachandran Plot: Outliers : 0.39 % Allowed : 5.54 % Favored : 94.07 % Rotamer: Outliers : 5.83 % Allowed : 26.14 % Favored : 68.03 % Cbeta Deviations : 0.19 % Peptide Plane: Cis-proline : 1.08 % 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: -2.76 (0.08), residues: 7796 helix: -1.85 (0.08), residues: 2647 sheet: -0.80 (0.15), residues: 1184 loop : -2.13 (0.08), residues: 3965 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.003 TRP a 33 HIS 0.012 0.002 HIS H 28 PHE 0.055 0.002 PHE G 205 TYR 0.057 0.003 TYR b 137 ARG 0.023 0.001 ARG G 257 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2048 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 381 poor density : 1667 time to evaluate : 6.013 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 172 ASP cc_start: 0.7713 (OUTLIER) cc_final: 0.7188 (p0) REVERT: a 247 ARG cc_start: 0.8505 (OUTLIER) cc_final: 0.8196 (mtm110) REVERT: a 248 LYS cc_start: 0.8607 (OUTLIER) cc_final: 0.8070 (mmmt) REVERT: a 356 ASN cc_start: 0.8507 (m110) cc_final: 0.8024 (m-40) REVERT: a 363 ASP cc_start: 0.8116 (p0) cc_final: 0.7899 (p0) REVERT: a 622 GLN cc_start: 0.8032 (OUTLIER) cc_final: 0.7656 (mt0) REVERT: a 642 SER cc_start: 0.8575 (t) cc_final: 0.8221 (p) REVERT: a 731 ASP cc_start: 0.7713 (t0) cc_final: 0.7283 (t0) REVERT: a 772 TYR cc_start: 0.8434 (m-80) cc_final: 0.8198 (m-10) REVERT: a 848 ASN cc_start: 0.6073 (OUTLIER) cc_final: 0.3994 (t0) REVERT: a 879 ASP cc_start: 0.8314 (m-30) cc_final: 0.7839 (t0) REVERT: a 881 LYS cc_start: 0.4984 (mttt) cc_final: 0.4763 (mttt) REVERT: b 2 ILE cc_start: 0.7509 (OUTLIER) cc_final: 0.7161 (mm) REVERT: b 8 ASP cc_start: 0.8443 (OUTLIER) cc_final: 0.8214 (t0) REVERT: b 68 LYS cc_start: 0.8369 (pttp) cc_final: 0.8137 (pttp) REVERT: b 85 GLN cc_start: 0.7398 (mt0) cc_final: 0.7157 (mm-40) REVERT: b 129 GLU cc_start: 0.7732 (mt-10) cc_final: 0.7496 (mt-10) REVERT: b 172 GLN cc_start: 0.8231 (mm-40) cc_final: 0.8002 (mm-40) REVERT: c 1 MET cc_start: 0.7461 (tmm) cc_final: 0.7242 (tpp) REVERT: c 70 LYS cc_start: 0.8698 (mmmt) cc_final: 0.8324 (mtmt) REVERT: c 75 ASP cc_start: 0.7755 (m-30) cc_final: 0.7443 (m-30) REVERT: c 150 SER cc_start: 0.8606 (t) cc_final: 0.8257 (t) REVERT: c 202 PHE cc_start: 0.7473 (p90) cc_final: 0.7264 (p90) REVERT: c 238 LYS cc_start: 0.8321 (mtmt) cc_final: 0.8019 (mtpp) REVERT: d 114 LYS cc_start: 0.7751 (ttpp) cc_final: 0.7476 (ttpt) REVERT: d 115 LEU cc_start: 0.8555 (OUTLIER) cc_final: 0.8342 (tp) REVERT: d 185 GLU cc_start: 0.8294 (mp0) cc_final: 0.8092 (mp0) REVERT: d 214 ARG cc_start: 0.8656 (mmm-85) cc_final: 0.8405 (mmm-85) REVERT: d 229 LEU cc_start: 0.8817 (mm) cc_final: 0.8574 (mt) REVERT: d 234 ARG cc_start: 0.7543 (tpp80) cc_final: 0.7227 (mmm-85) REVERT: d 278 LYS cc_start: 0.9031 (tttp) cc_final: 0.8731 (ttpp) REVERT: e 31 LEU cc_start: 0.7316 (OUTLIER) cc_final: 0.7074 (tt) REVERT: e 278 LYS cc_start: 0.8536 (ttmt) cc_final: 0.8277 (ttmt) REVERT: e 294 MET cc_start: 0.7167 (ppp) cc_final: 0.6909 (ppp) REVERT: g 53 ASN cc_start: 0.8100 (OUTLIER) cc_final: 0.7823 (t0) REVERT: g 88 ASP cc_start: 0.8020 (t70) cc_final: 0.7619 (t70) REVERT: g 104 GLN cc_start: 0.7649 (tt0) cc_final: 0.7390 (tt0) REVERT: g 108 GLU cc_start: 0.6995 (pm20) cc_final: 0.6792 (pm20) REVERT: g 156 LEU cc_start: 0.8649 (mp) cc_final: 0.8358 (mt) REVERT: g 171 ASP cc_start: 0.7884 (t0) cc_final: 0.7596 (m-30) REVERT: g 178 SER cc_start: 0.8341 (m) cc_final: 0.8057 (m) REVERT: g 186 LYS cc_start: 0.8040 (mttp) cc_final: 0.7687 (mtpp) REVERT: g 191 MET cc_start: 0.7980 (mtm) cc_final: 0.7116 (mtm) REVERT: g 198 GLU cc_start: 0.8029 (tm-30) cc_final: 0.7799 (tm-30) REVERT: g 200 PHE cc_start: 0.8400 (m-80) cc_final: 0.8040 (m-80) REVERT: g 224 MET cc_start: 0.8667 (mtp) cc_final: 0.8398 (mtp) REVERT: g 252 TYR cc_start: 0.7723 (m-10) cc_final: 0.7334 (m-10) REVERT: g 287 ASP cc_start: 0.7748 (t70) cc_final: 0.7539 (t70) REVERT: h 129 LYS cc_start: 0.8330 (tppp) cc_final: 0.8103 (mtpp) REVERT: h 146 MET cc_start: 0.8279 (ttm) cc_final: 0.7981 (ttm) REVERT: i 30 ASP cc_start: 0.7628 (t0) cc_final: 0.6899 (t0) REVERT: i 33 ASN cc_start: 0.7935 (p0) cc_final: 0.7085 (p0) REVERT: i 58 ASP cc_start: 0.8509 (p0) cc_final: 0.8171 (p0) REVERT: i 80 LYS cc_start: 0.8134 (mtpp) cc_final: 0.7931 (mtpp) REVERT: i 109 ASN cc_start: 0.7981 (m-40) cc_final: 0.7781 (m-40) REVERT: i 147 ASP cc_start: 0.7675 (t70) cc_final: 0.7466 (t70) REVERT: i 153 SER cc_start: 0.8023 (m) cc_final: 0.7739 (p) REVERT: i 156 LEU cc_start: 0.8626 (mp) cc_final: 0.8172 (mp) REVERT: i 159 GLU cc_start: 0.7521 (pm20) cc_final: 0.7315 (pm20) REVERT: i 161 ASP cc_start: 0.7629 (m-30) cc_final: 0.7408 (m-30) REVERT: i 180 GLU cc_start: 0.6246 (tp30) cc_final: 0.5990 (tp30) REVERT: i 188 GLU cc_start: 0.7933 (mt-10) cc_final: 0.7679 (mt-10) REVERT: i 193 LEU cc_start: 0.7878 (mt) cc_final: 0.7518 (mt) REVERT: i 198 GLU cc_start: 0.8138 (tm-30) cc_final: 0.7881 (tm-30) REVERT: i 200 PHE cc_start: 0.8558 (m-80) cc_final: 0.8265 (m-80) REVERT: i 227 GLN cc_start: 0.7754 (pm20) cc_final: 0.7515 (pm20) REVERT: i 241 GLU cc_start: 0.7128 (mp0) cc_final: 0.6850 (mp0) REVERT: i 250 GLU cc_start: 0.7393 (mm-30) cc_final: 0.7009 (mm-30) REVERT: j 42 LYS cc_start: 0.8893 (pttm) cc_final: 0.8596 (pttt) REVERT: j 74 LYS cc_start: 0.7942 (mttp) cc_final: 0.7740 (mttm) REVERT: j 80 LYS cc_start: 0.8429 (ttmm) cc_final: 0.8012 (mtpp) REVERT: j 163 ASP cc_start: 0.8164 (p0) cc_final: 0.7854 (p0) REVERT: j 250 GLU cc_start: 0.7863 (mp0) cc_final: 0.7650 (mp0) REVERT: j 266 ASN cc_start: 0.8603 (p0) cc_final: 0.8174 (p0) REVERT: j 267 LYS cc_start: 0.8726 (mtmm) cc_final: 0.8512 (mtmm) REVERT: j 288 GLN cc_start: 0.8053 (mt0) cc_final: 0.7827 (mt0) REVERT: k 53 ASN cc_start: 0.6797 (OUTLIER) cc_final: 0.5142 (m110) REVERT: k 98 GLU cc_start: 0.7299 (tp30) cc_final: 0.6976 (tp30) REVERT: k 140 GLU cc_start: 0.7709 (tt0) cc_final: 0.6949 (tt0) REVERT: k 156 LEU cc_start: 0.8642 (mp) cc_final: 0.8339 (mt) REVERT: k 186 LYS cc_start: 0.8454 (mtpm) cc_final: 0.8178 (mtpm) REVERT: k 188 GLU cc_start: 0.7782 (mm-30) cc_final: 0.7370 (mm-30) REVERT: k 204 GLU cc_start: 0.8180 (mt-10) cc_final: 0.7416 (mt-10) REVERT: k 217 ASP cc_start: 0.7769 (p0) cc_final: 0.7510 (p0) REVERT: k 219 ASN cc_start: 0.8221 (t0) cc_final: 0.7940 (t0) REVERT: k 221 GLN cc_start: 0.8866 (tt0) cc_final: 0.8550 (tt0) REVERT: k 286 GLU cc_start: 0.7533 (mm-30) cc_final: 0.7242 (mm-30) REVERT: k 289 MET cc_start: 0.7304 (mtp) cc_final: 0.5869 (mtp) REVERT: l 9 VAL cc_start: 0.8588 (t) cc_final: 0.8342 (p) REVERT: l 12 TYR cc_start: 0.8754 (m-80) cc_final: 0.8456 (m-80) REVERT: l 13 SER cc_start: 0.8955 (m) cc_final: 0.8573 (p) REVERT: l 31 ARG cc_start: 0.8394 (mmm-85) cc_final: 0.8028 (mmm-85) REVERT: l 74 LYS cc_start: 0.8002 (mmtp) cc_final: 0.7545 (mmmm) REVERT: l 101 ASN cc_start: 0.8983 (m-40) cc_final: 0.8733 (m-40) REVERT: l 103 LEU cc_start: 0.8016 (OUTLIER) cc_final: 0.7815 (mt) REVERT: l 156 LEU cc_start: 0.8540 (mt) cc_final: 0.8172 (mp) REVERT: l 168 GLU cc_start: 0.8194 (OUTLIER) cc_final: 0.7792 (mm-30) REVERT: l 171 ASP cc_start: 0.7335 (m-30) cc_final: 0.7073 (m-30) REVERT: l 172 MET cc_start: 0.7995 (OUTLIER) cc_final: 0.7434 (ptp) REVERT: l 204 GLU cc_start: 0.7761 (mp0) cc_final: 0.7137 (mp0) REVERT: l 205 PHE cc_start: 0.7368 (t80) cc_final: 0.6949 (t80) REVERT: l 209 SER cc_start: 0.8245 (OUTLIER) cc_final: 0.7949 (p) REVERT: l 226 ASP cc_start: 0.7566 (OUTLIER) cc_final: 0.7194 (p0) REVERT: l 266 ASN cc_start: 0.8543 (OUTLIER) cc_final: 0.8069 (p0) REVERT: m 38 MET cc_start: 0.8308 (mmm) cc_final: 0.7879 (mmm) REVERT: m 74 LYS cc_start: 0.8112 (mttp) cc_final: 0.7446 (mttp) REVERT: m 117 TYR cc_start: 0.8330 (t80) cc_final: 0.8063 (t80) REVERT: m 163 ASP cc_start: 0.7973 (t0) cc_final: 0.7605 (t0) REVERT: m 165 ASP cc_start: 0.7842 (m-30) cc_final: 0.7545 (m-30) REVERT: m 252 TYR cc_start: 0.8423 (m-80) cc_final: 0.8200 (m-10) REVERT: B 2 ILE cc_start: 0.7903 (OUTLIER) cc_final: 0.7579 (mm) REVERT: B 85 GLN cc_start: 0.7812 (mt0) cc_final: 0.7533 (mm-40) REVERT: C 1 MET cc_start: 0.7427 (tmm) cc_final: 0.7078 (tpp) REVERT: C 75 ASP cc_start: 0.7840 (m-30) cc_final: 0.7536 (m-30) REVERT: C 86 SER cc_start: 0.8894 (t) cc_final: 0.8609 (t) REVERT: C 89 GLN cc_start: 0.8619 (mm-40) cc_final: 0.8408 (mm-40) REVERT: C 201 LYS cc_start: 0.8404 (mtpp) cc_final: 0.8146 (mttp) REVERT: C 228 GLN cc_start: 0.9024 (mt0) cc_final: 0.8745 (mt0) REVERT: D 34 ASP cc_start: 0.8376 (p0) cc_final: 0.8020 (p0) REVERT: D 113 LYS cc_start: 0.9029 (mtmm) cc_final: 0.8488 (mtmm) REVERT: D 119 LYS cc_start: 0.8489 (mttm) cc_final: 0.8256 (mttt) REVERT: D 123 LYS cc_start: 0.8700 (OUTLIER) cc_final: 0.8407 (tptt) REVERT: D 127 ASP cc_start: 0.8004 (t70) cc_final: 0.7799 (t0) REVERT: D 135 ASP cc_start: 0.8459 (p0) cc_final: 0.8220 (p0) REVERT: D 163 GLU cc_start: 0.8135 (mp0) cc_final: 0.7887 (mp0) REVERT: D 183 GLU cc_start: 0.8716 (OUTLIER) cc_final: 0.8220 (tm-30) REVERT: D 185 GLU cc_start: 0.8116 (mm-30) cc_final: 0.7678 (mm-30) REVERT: D 191 ASP cc_start: 0.7943 (t0) cc_final: 0.7428 (t0) REVERT: D 194 SER cc_start: 0.8596 (OUTLIER) cc_final: 0.8276 (t) REVERT: D 222 ILE cc_start: 0.8312 (OUTLIER) cc_final: 0.8033 (mt) REVERT: D 223 ASP cc_start: 0.8456 (p0) cc_final: 0.7958 (p0) REVERT: D 224 ASN cc_start: 0.8653 (OUTLIER) cc_final: 0.8430 (t0) REVERT: D 225 SER cc_start: 0.9042 (OUTLIER) cc_final: 0.8681 (t) REVERT: D 247 LYS cc_start: 0.7672 (mmmt) cc_final: 0.7285 (mmmt) REVERT: D 280 ASP cc_start: 0.8466 (t0) cc_final: 0.8177 (t0) REVERT: E 38 TYR cc_start: 0.7335 (m-80) cc_final: 0.7100 (m-80) REVERT: E 107 LEU cc_start: 0.8399 (OUTLIER) cc_final: 0.8161 (pp) REVERT: E 113 LYS cc_start: 0.8871 (mmmm) cc_final: 0.8638 (mttm) REVERT: E 127 ASP cc_start: 0.7920 (t70) cc_final: 0.7713 (t70) REVERT: E 150 ASN cc_start: 0.8657 (m110) cc_final: 0.8457 (m-40) REVERT: E 270 ARG cc_start: 0.8132 (ptm-80) cc_final: 0.7440 (ptm-80) REVERT: G 47 THR cc_start: 0.7675 (p) cc_final: 0.7402 (p) REVERT: G 88 ASP cc_start: 0.8166 (t70) cc_final: 0.7666 (t0) REVERT: G 156 LEU cc_start: 0.8294 (mp) cc_final: 0.8044 (mt) REVERT: G 168 GLU cc_start: 0.7588 (tt0) cc_final: 0.7141 (tt0) REVERT: G 171 ASP cc_start: 0.7949 (t0) cc_final: 0.7643 (m-30) REVERT: G 186 LYS cc_start: 0.8294 (mttp) cc_final: 0.7974 (mtpp) REVERT: G 191 MET cc_start: 0.8099 (mtm) cc_final: 0.7389 (mtm) REVERT: G 206 VAL cc_start: 0.8140 (m) cc_final: 0.7917 (m) REVERT: G 224 MET cc_start: 0.8876 (mtp) cc_final: 0.8551 (mtp) REVERT: G 252 TYR cc_start: 0.8160 (m-10) cc_final: 0.7632 (m-10) REVERT: G 266 ASN cc_start: 0.8147 (p0) cc_final: 0.7925 (p0) REVERT: G 287 ASP cc_start: 0.7604 (t70) cc_final: 0.7387 (t70) REVERT: H 51 ILE cc_start: 0.9249 (mt) cc_final: 0.8881 (mp) REVERT: H 107 LYS cc_start: 0.7342 (pttt) cc_final: 0.7072 (pttt) REVERT: I 30 ASP cc_start: 0.7695 (t0) cc_final: 0.7383 (t0) REVERT: I 80 LYS cc_start: 0.8181 (mtpp) cc_final: 0.7969 (mtpp) REVERT: I 84 LYS cc_start: 0.8903 (OUTLIER) cc_final: 0.8411 (mttt) REVERT: I 108 GLU cc_start: 0.6589 (pp20) cc_final: 0.6307 (pp20) REVERT: I 109 ASN cc_start: 0.8025 (m-40) cc_final: 0.7317 (m110) REVERT: I 156 LEU cc_start: 0.8888 (mp) cc_final: 0.8566 (mt) REVERT: I 198 GLU cc_start: 0.8092 (tm-30) cc_final: 0.7860 (tm-30) REVERT: I 206 VAL cc_start: 0.7363 (OUTLIER) cc_final: 0.7001 (m) REVERT: I 226 ASP cc_start: 0.7868 (OUTLIER) cc_final: 0.7621 (p0) REVERT: I 227 GLN cc_start: 0.7599 (pm20) cc_final: 0.7308 (pm20) REVERT: I 250 GLU cc_start: 0.7269 (mm-30) cc_final: 0.7018 (mm-30) REVERT: J 190 TYR cc_start: 0.7231 (m-80) cc_final: 0.6662 (m-80) REVERT: J 266 ASN cc_start: 0.8584 (p0) cc_final: 0.8146 (p0) REVERT: J 267 LYS cc_start: 0.8779 (mtmm) cc_final: 0.8552 (mtmm) REVERT: J 281 LYS cc_start: 0.8463 (ttmt) cc_final: 0.8258 (ttmm) REVERT: K 30 ASP cc_start: 0.7318 (OUTLIER) cc_final: 0.6631 (p0) REVERT: K 33 ASN cc_start: 0.8143 (m-40) cc_final: 0.7932 (m-40) REVERT: K 53 ASN cc_start: 0.7173 (OUTLIER) cc_final: 0.6304 (t0) REVERT: K 80 LYS cc_start: 0.8301 (mmmm) cc_final: 0.8001 (mmmm) REVERT: K 98 GLU cc_start: 0.7237 (tp30) cc_final: 0.7037 (tp30) REVERT: K 137 GLU cc_start: 0.7225 (mp0) cc_final: 0.6895 (mp0) REVERT: K 140 GLU cc_start: 0.7881 (tt0) cc_final: 0.7115 (tt0) REVERT: K 148 GLN cc_start: 0.8554 (tt0) cc_final: 0.8288 (pt0) REVERT: K 180 GLU cc_start: 0.7068 (mm-30) cc_final: 0.6508 (mm-30) REVERT: K 188 GLU cc_start: 0.7878 (mm-30) cc_final: 0.7653 (mm-30) REVERT: K 195 GLU cc_start: 0.7430 (tp30) cc_final: 0.7176 (mm-30) REVERT: K 204 GLU cc_start: 0.8286 (mt-10) cc_final: 0.8058 (mt-10) REVERT: K 282 SER cc_start: 0.8337 (t) cc_final: 0.7917 (p) REVERT: L 9 VAL cc_start: 0.8587 (t) cc_final: 0.8256 (p) REVERT: L 31 ARG cc_start: 0.8538 (mmm-85) cc_final: 0.8194 (mtt180) REVERT: L 80 LYS cc_start: 0.8925 (mtpp) cc_final: 0.8622 (ttmm) REVERT: L 101 ASN cc_start: 0.8917 (m-40) cc_final: 0.8651 (m-40) REVERT: L 156 LEU cc_start: 0.8581 (mt) cc_final: 0.8184 (mp) REVERT: L 165 ASP cc_start: 0.8115 (OUTLIER) cc_final: 0.7911 (m-30) REVERT: L 168 GLU cc_start: 0.8180 (OUTLIER) cc_final: 0.7677 (tt0) REVERT: L 171 ASP cc_start: 0.7564 (m-30) cc_final: 0.7328 (m-30) REVERT: L 172 MET cc_start: 0.8190 (OUTLIER) cc_final: 0.7678 (ptt) REVERT: L 192 LEU cc_start: 0.8727 (tp) cc_final: 0.8265 (tt) REVERT: L 204 GLU cc_start: 0.7738 (mp0) cc_final: 0.6993 (mp0) REVERT: L 209 SER cc_start: 0.8068 (OUTLIER) cc_final: 0.7722 (p) REVERT: L 213 LYS cc_start: 0.8361 (ttmt) cc_final: 0.7989 (ttpt) REVERT: L 214 GLN cc_start: 0.8517 (mm-40) cc_final: 0.7570 (mm110) REVERT: L 266 ASN cc_start: 0.8580 (OUTLIER) cc_final: 0.8058 (p0) REVERT: L 275 ASP cc_start: 0.8303 (m-30) cc_final: 0.8014 (m-30) REVERT: L 285 GLU cc_start: 0.7787 (tp30) cc_final: 0.7416 (tp30) REVERT: M 74 LYS cc_start: 0.8147 (mttp) cc_final: 0.7464 (mttp) REVERT: M 80 LYS cc_start: 0.8300 (mmmm) cc_final: 0.7806 (mmmm) REVERT: M 117 TYR cc_start: 0.8312 (t80) cc_final: 0.8080 (t80) REVERT: M 163 ASP cc_start: 0.7965 (t0) cc_final: 0.7623 (t0) REVERT: M 165 ASP cc_start: 0.8023 (m-30) cc_final: 0.7722 (m-30) REVERT: M 195 GLU cc_start: 0.7406 (OUTLIER) cc_final: 0.7130 (mm-30) REVERT: A 172 ASP cc_start: 0.7545 (OUTLIER) cc_final: 0.7000 (p0) REVERT: A 247 ARG cc_start: 0.8532 (OUTLIER) cc_final: 0.8180 (mtm110) REVERT: A 248 LYS cc_start: 0.8816 (OUTLIER) cc_final: 0.8247 (mmmt) REVERT: A 567 LYS cc_start: 0.9069 (mmmt) cc_final: 0.8857 (mmtp) REVERT: A 622 GLN cc_start: 0.8097 (OUTLIER) cc_final: 0.7577 (mt0) REVERT: A 848 ASN cc_start: 0.5962 (OUTLIER) cc_final: 0.3995 (t0) REVERT: A 879 ASP cc_start: 0.8394 (m-30) cc_final: 0.7817 (t0) REVERT: A 893 GLN cc_start: 0.8100 (OUTLIER) cc_final: 0.7781 (mp10) outliers start: 381 outliers final: 86 residues processed: 1851 average time/residue: 0.6868 time to fit residues: 2093.2529 Evaluate side-chains 1571 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 128 poor density : 1443 time to evaluate : 5.246 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 8 PHE Chi-restraints excluded: chain a residue 13 ILE Chi-restraints excluded: chain a residue 172 ASP Chi-restraints excluded: chain a residue 247 ARG Chi-restraints excluded: chain a residue 248 LYS Chi-restraints excluded: chain a residue 411 LEU Chi-restraints excluded: chain a residue 622 GLN Chi-restraints excluded: chain a residue 626 MET Chi-restraints excluded: chain a residue 686 ASP Chi-restraints excluded: chain a residue 714 THR Chi-restraints excluded: chain a residue 841 THR Chi-restraints excluded: chain a residue 848 ASN Chi-restraints excluded: chain a residue 871 LYS Chi-restraints excluded: chain a residue 876 VAL Chi-restraints excluded: chain a residue 914 LEU Chi-restraints excluded: chain a residue 916 LYS Chi-restraints excluded: chain b residue 2 ILE Chi-restraints excluded: chain b residue 8 ASP Chi-restraints excluded: chain b residue 87 LEU Chi-restraints excluded: chain b residue 93 THR Chi-restraints excluded: chain d residue 52 GLU Chi-restraints excluded: chain d residue 102 GLN Chi-restraints excluded: chain d residue 115 LEU Chi-restraints excluded: chain d residue 123 LYS Chi-restraints excluded: chain d residue 178 LYS Chi-restraints excluded: chain d residue 179 GLU Chi-restraints excluded: chain d residue 182 LEU Chi-restraints excluded: chain d residue 187 GLU Chi-restraints excluded: chain e residue 31 LEU Chi-restraints excluded: chain e residue 98 THR Chi-restraints excluded: chain e residue 115 LEU Chi-restraints excluded: chain e residue 116 SER Chi-restraints excluded: chain e residue 126 VAL Chi-restraints excluded: chain e residue 174 LYS Chi-restraints excluded: chain g residue 48 GLN Chi-restraints excluded: chain g residue 49 SER Chi-restraints excluded: chain g residue 50 VAL Chi-restraints excluded: chain g residue 53 ASN Chi-restraints excluded: chain h residue 9 VAL Chi-restraints excluded: chain h residue 12 ASP Chi-restraints excluded: chain i residue 89 VAL Chi-restraints excluded: chain i residue 204 GLU Chi-restraints excluded: chain i residue 206 VAL Chi-restraints excluded: chain i residue 278 VAL Chi-restraints excluded: chain j residue 88 ASP Chi-restraints excluded: chain j residue 146 ASN Chi-restraints excluded: chain k residue 30 ASP Chi-restraints excluded: chain k residue 50 VAL Chi-restraints excluded: chain k residue 53 ASN Chi-restraints excluded: chain k residue 210 LYS Chi-restraints excluded: chain k residue 212 SER Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 98 GLU Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 104 GLN Chi-restraints excluded: chain l residue 168 GLU Chi-restraints excluded: chain l residue 172 MET Chi-restraints excluded: chain l residue 209 SER Chi-restraints excluded: chain l residue 226 ASP Chi-restraints excluded: chain l residue 266 ASN Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 188 GLU Chi-restraints excluded: chain m residue 199 VAL Chi-restraints excluded: chain B residue 2 ILE Chi-restraints excluded: chain B residue 87 LEU Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 123 LYS Chi-restraints excluded: chain D residue 126 VAL Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 166 LEU Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 176 LEU Chi-restraints excluded: chain D residue 178 LYS Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 189 LYS Chi-restraints excluded: chain D residue 194 SER Chi-restraints excluded: chain D residue 222 ILE Chi-restraints excluded: chain D residue 224 ASN Chi-restraints excluded: chain D residue 225 SER Chi-restraints excluded: chain D residue 264 SER Chi-restraints excluded: chain D residue 267 GLU Chi-restraints excluded: chain E residue 107 LEU Chi-restraints excluded: chain E residue 125 ARG Chi-restraints excluded: chain G residue 48 GLN Chi-restraints excluded: chain G residue 49 SER Chi-restraints excluded: chain H residue 9 VAL Chi-restraints excluded: chain H residue 12 ASP Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 84 LYS Chi-restraints excluded: chain I residue 89 VAL Chi-restraints excluded: chain I residue 204 GLU Chi-restraints excluded: chain I residue 206 VAL Chi-restraints excluded: chain I residue 226 ASP Chi-restraints excluded: chain I residue 278 VAL Chi-restraints excluded: chain J residue 88 ASP Chi-restraints excluded: chain J residue 146 ASN Chi-restraints excluded: chain K residue 30 ASP Chi-restraints excluded: chain K residue 53 ASN Chi-restraints excluded: chain K residue 210 LYS Chi-restraints excluded: chain K residue 212 SER Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 98 GLU Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain L residue 104 GLN Chi-restraints excluded: chain L residue 165 ASP Chi-restraints excluded: chain L residue 168 GLU Chi-restraints excluded: chain L residue 172 MET Chi-restraints excluded: chain L residue 209 SER Chi-restraints excluded: chain L residue 266 ASN Chi-restraints excluded: chain M residue 34 THR Chi-restraints excluded: chain M residue 188 GLU Chi-restraints excluded: chain M residue 195 GLU Chi-restraints excluded: chain M residue 197 SER Chi-restraints excluded: chain M residue 198 GLU Chi-restraints excluded: chain A residue 172 ASP Chi-restraints excluded: chain A residue 247 ARG Chi-restraints excluded: chain A residue 248 LYS Chi-restraints excluded: chain A residue 622 GLN Chi-restraints excluded: chain A residue 626 MET Chi-restraints excluded: chain A residue 686 ASP Chi-restraints excluded: chain A residue 714 THR Chi-restraints excluded: chain A residue 841 THR Chi-restraints excluded: chain A residue 848 ASN Chi-restraints excluded: chain A residue 871 LYS Chi-restraints excluded: chain A residue 876 VAL Chi-restraints excluded: chain A residue 893 GLN Chi-restraints excluded: chain A residue 914 LEU Chi-restraints excluded: chain A residue 916 LYS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 678 optimal weight: 0.9980 chunk 609 optimal weight: 2.9990 chunk 338 optimal weight: 1.9990 chunk 208 optimal weight: 2.9990 chunk 411 optimal weight: 3.9990 chunk 325 optimal weight: 0.7980 chunk 630 optimal weight: 1.9990 chunk 243 optimal weight: 0.6980 chunk 383 optimal weight: 5.9990 chunk 469 optimal weight: 2.9990 chunk 730 optimal weight: 2.9990 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 11 GLN ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 174 GLN a 622 GLN a 768 HIS a 833 HIS a 861 HIS b 85 GLN b 134 HIS c 78 ASN c 89 GLN ** d 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 168 HIS d 261 GLN e 30 HIS g 53 ASN h 77 HIS i 63 GLN i 219 ASN ** i 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 27 ASN k 53 ASN l 109 ASN l 288 GLN B 85 GLN B 134 HIS ** B 142 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 78 ASN ** D 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 261 GLN D 265 ASN D 279 ASN G 214 GLN I 55 ASN I 63 GLN ** J 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 109 ASN L 288 GLN ** L 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 101 ASN ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 622 GLN A 666 GLN A 768 HIS A 833 HIS A 848 ASN A 861 HIS Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7673 moved from start: 0.1738 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.061 69125 Z= 0.294 Angle : 0.644 7.897 95066 Z= 0.355 Chirality : 0.044 0.260 10887 Planarity : 0.004 0.092 11155 Dihedral : 20.183 179.798 12625 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 11.87 Ramachandran Plot: Outliers : 0.24 % Allowed : 4.32 % Favored : 95.43 % Rotamer: Outliers : 4.20 % Allowed : 24.47 % Favored : 71.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.08 % 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: -1.73 (0.09), residues: 7796 helix: -0.49 (0.09), residues: 2706 sheet: -0.76 (0.15), residues: 1221 loop : -1.74 (0.09), residues: 3869 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP A 897 HIS 0.006 0.001 HIS a 312 PHE 0.031 0.002 PHE m 205 TYR 0.020 0.002 TYR A 772 ARG 0.007 0.001 ARG e 125 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1728 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 274 poor density : 1454 time to evaluate : 5.338 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 157 ASP cc_start: 0.8018 (t0) cc_final: 0.7788 (t0) REVERT: a 164 LYS cc_start: 0.8480 (mmtm) cc_final: 0.8162 (mmmt) REVERT: a 172 ASP cc_start: 0.7790 (OUTLIER) cc_final: 0.7398 (p0) REVERT: a 225 ASP cc_start: 0.7931 (m-30) cc_final: 0.7616 (p0) REVERT: a 241 LYS cc_start: 0.8502 (mmtm) cc_final: 0.7865 (mmtm) REVERT: a 248 LYS cc_start: 0.8603 (mppt) cc_final: 0.7942 (mppt) REVERT: a 356 ASN cc_start: 0.8651 (m110) cc_final: 0.8156 (m-40) REVERT: a 357 MET cc_start: 0.8881 (mmm) cc_final: 0.8531 (mmm) REVERT: a 363 ASP cc_start: 0.8063 (p0) cc_final: 0.7848 (p0) REVERT: a 364 ASN cc_start: 0.8566 (OUTLIER) cc_final: 0.8027 (p0) REVERT: a 511 GLU cc_start: 0.7594 (pm20) cc_final: 0.6484 (pm20) REVERT: a 572 LYS cc_start: 0.8935 (mmtt) cc_final: 0.8581 (mmtm) REVERT: a 622 GLN cc_start: 0.8054 (OUTLIER) cc_final: 0.7163 (mt0) REVERT: a 627 GLU cc_start: 0.7705 (pp20) cc_final: 0.6389 (pp20) REVERT: a 642 SER cc_start: 0.8725 (t) cc_final: 0.8327 (p) REVERT: a 731 ASP cc_start: 0.7938 (t0) cc_final: 0.7479 (t0) REVERT: a 772 TYR cc_start: 0.8501 (m-80) cc_final: 0.8253 (m-10) REVERT: a 807 LYS cc_start: 0.8632 (OUTLIER) cc_final: 0.8271 (tptp) REVERT: a 826 LYS cc_start: 0.8755 (pttt) cc_final: 0.8307 (ptpp) REVERT: a 872 ASN cc_start: 0.8321 (m-40) cc_final: 0.7994 (m-40) REVERT: a 879 ASP cc_start: 0.8225 (m-30) cc_final: 0.7720 (t0) REVERT: a 890 LYS cc_start: 0.8486 (mmtt) cc_final: 0.8238 (mmtt) REVERT: a 898 ARG cc_start: 0.8212 (mmm160) cc_final: 0.7698 (mmm-85) REVERT: b 3 LYS cc_start: 0.8102 (tttp) cc_final: 0.7700 (tttt) REVERT: b 8 ASP cc_start: 0.8536 (OUTLIER) cc_final: 0.8061 (t0) REVERT: b 70 ASN cc_start: 0.8667 (m-40) cc_final: 0.8422 (m-40) REVERT: c 70 LYS cc_start: 0.8791 (mtmt) cc_final: 0.8400 (mtmt) REVERT: c 75 ASP cc_start: 0.7741 (m-30) cc_final: 0.7443 (m-30) REVERT: c 115 ASP cc_start: 0.7721 (t0) cc_final: 0.7490 (t0) REVERT: c 136 LYS cc_start: 0.8894 (tttm) cc_final: 0.8668 (tttp) REVERT: c 172 GLU cc_start: 0.6478 (OUTLIER) cc_final: 0.6043 (mm-30) REVERT: c 193 VAL cc_start: 0.8730 (m) cc_final: 0.8488 (p) REVERT: c 202 PHE cc_start: 0.7544 (p90) cc_final: 0.7264 (p90) REVERT: c 214 MET cc_start: 0.6532 (mmm) cc_final: 0.6283 (mmm) REVERT: c 238 LYS cc_start: 0.8149 (mtmt) cc_final: 0.7941 (mtpp) REVERT: d 20 LYS cc_start: 0.8729 (ttpp) cc_final: 0.8364 (ptpp) REVERT: d 135 ASP cc_start: 0.8596 (t0) cc_final: 0.8278 (t0) REVERT: d 178 LYS cc_start: 0.8368 (OUTLIER) cc_final: 0.8059 (tppt) REVERT: d 187 GLU cc_start: 0.8231 (OUTLIER) cc_final: 0.7498 (pp20) REVERT: d 189 LYS cc_start: 0.7844 (mppt) cc_final: 0.7256 (mppt) REVERT: d 234 ARG cc_start: 0.7639 (tpp80) cc_final: 0.7380 (tpp80) REVERT: d 278 LYS cc_start: 0.9242 (tttp) cc_final: 0.8947 (ttpp) REVERT: e 44 ASN cc_start: 0.8806 (p0) cc_final: 0.8553 (p0) REVERT: e 75 LYS cc_start: 0.3231 (tptt) cc_final: 0.1823 (tptm) REVERT: e 125 ARG cc_start: 0.7935 (ttp-170) cc_final: 0.7446 (ttp-170) REVERT: e 126 VAL cc_start: 0.8293 (OUTLIER) cc_final: 0.8082 (t) REVERT: e 127 ASP cc_start: 0.7749 (t0) cc_final: 0.7532 (t0) REVERT: e 130 SER cc_start: 0.8393 (OUTLIER) cc_final: 0.8192 (p) REVERT: e 154 LYS cc_start: 0.8456 (tttt) cc_final: 0.8173 (tttt) REVERT: e 169 GLU cc_start: 0.7363 (mm-30) cc_final: 0.6859 (mm-30) REVERT: e 189 LYS cc_start: 0.8649 (OUTLIER) cc_final: 0.8308 (ptpp) REVERT: e 261 GLN cc_start: 0.8249 (mp10) cc_final: 0.7953 (mp10) REVERT: e 278 LYS cc_start: 0.8716 (ttmt) cc_final: 0.8326 (mtpp) REVERT: g 88 ASP cc_start: 0.8215 (t70) cc_final: 0.7036 (t0) REVERT: g 91 LYS cc_start: 0.8634 (OUTLIER) cc_final: 0.8111 (ptmm) REVERT: g 109 ASN cc_start: 0.8246 (m-40) cc_final: 0.7839 (m-40) REVERT: g 153 SER cc_start: 0.8305 (t) cc_final: 0.7950 (p) REVERT: g 171 ASP cc_start: 0.7959 (t0) cc_final: 0.7667 (m-30) REVERT: g 186 LYS cc_start: 0.8091 (mttp) cc_final: 0.7773 (mtpp) REVERT: g 191 MET cc_start: 0.8037 (mtm) cc_final: 0.7347 (mtm) REVERT: g 198 GLU cc_start: 0.7868 (tm-30) cc_final: 0.7241 (tm-30) REVERT: g 204 GLU cc_start: 0.7598 (mt-10) cc_final: 0.7302 (mp0) REVERT: g 214 GLN cc_start: 0.8598 (tt0) cc_final: 0.7727 (tt0) REVERT: g 287 ASP cc_start: 0.7683 (t70) cc_final: 0.7443 (t70) REVERT: h 30 LYS cc_start: 0.8622 (mttp) cc_final: 0.8398 (mmmm) REVERT: h 46 LYS cc_start: 0.7197 (ptpp) cc_final: 0.6974 (ptpp) REVERT: h 129 LYS cc_start: 0.8435 (tppp) cc_final: 0.8210 (mtpp) REVERT: h 138 LYS cc_start: 0.8509 (tppt) cc_final: 0.8227 (mmmm) REVERT: h 146 MET cc_start: 0.8291 (ttm) cc_final: 0.8021 (ttm) REVERT: i 30 ASP cc_start: 0.7623 (t0) cc_final: 0.7414 (t70) REVERT: i 80 LYS cc_start: 0.8173 (mtpp) cc_final: 0.7969 (mtpp) REVERT: i 84 LYS cc_start: 0.8631 (ttmm) cc_final: 0.8085 (mtmt) REVERT: i 153 SER cc_start: 0.8085 (m) cc_final: 0.7881 (p) REVERT: i 156 LEU cc_start: 0.8610 (mp) cc_final: 0.8098 (mp) REVERT: i 159 GLU cc_start: 0.7697 (pm20) cc_final: 0.7071 (pm20) REVERT: i 161 ASP cc_start: 0.7680 (m-30) cc_final: 0.7373 (m-30) REVERT: i 188 GLU cc_start: 0.7974 (mt-10) cc_final: 0.7748 (mt-10) REVERT: i 193 LEU cc_start: 0.8067 (mt) cc_final: 0.7693 (mt) REVERT: i 198 GLU cc_start: 0.8131 (tm-30) cc_final: 0.7859 (tm-30) REVERT: i 200 PHE cc_start: 0.8503 (m-80) cc_final: 0.8255 (m-80) REVERT: i 227 GLN cc_start: 0.7906 (pm20) cc_final: 0.7643 (pm20) REVERT: i 250 GLU cc_start: 0.7625 (mm-30) cc_final: 0.7100 (mm-30) REVERT: j 42 LYS cc_start: 0.9033 (pttm) cc_final: 0.8728 (pttt) REVERT: j 63 GLN cc_start: 0.6727 (mm-40) cc_final: 0.6474 (mm-40) REVERT: j 74 LYS cc_start: 0.8046 (OUTLIER) cc_final: 0.7771 (mmtm) REVERT: j 91 LYS cc_start: 0.8368 (tttm) cc_final: 0.7996 (tttm) REVERT: j 148 GLN cc_start: 0.7798 (mm-40) cc_final: 0.7092 (mm-40) REVERT: j 203 GLN cc_start: 0.8051 (tt0) cc_final: 0.7723 (tt0) REVERT: j 250 GLU cc_start: 0.7905 (mp0) cc_final: 0.7642 (mp0) REVERT: j 267 LYS cc_start: 0.8732 (mtmm) cc_final: 0.8496 (mtmm) REVERT: j 281 LYS cc_start: 0.8082 (ttmm) cc_final: 0.7701 (mtpp) REVERT: k 30 ASP cc_start: 0.7677 (OUTLIER) cc_final: 0.7025 (p0) REVERT: k 98 GLU cc_start: 0.7262 (tp30) cc_final: 0.7024 (tp30) REVERT: k 156 LEU cc_start: 0.8643 (mp) cc_final: 0.8403 (mt) REVERT: k 188 GLU cc_start: 0.7837 (mm-30) cc_final: 0.7382 (mm-30) REVERT: k 204 GLU cc_start: 0.8135 (mt-10) cc_final: 0.7736 (mt-10) REVERT: k 217 ASP cc_start: 0.7641 (p0) cc_final: 0.7282 (p0) REVERT: k 281 LYS cc_start: 0.8520 (ttmm) cc_final: 0.8316 (ttmm) REVERT: k 282 SER cc_start: 0.8472 (t) cc_final: 0.8076 (p) REVERT: k 285 GLU cc_start: 0.7520 (tm-30) cc_final: 0.7125 (tp30) REVERT: k 289 MET cc_start: 0.7440 (OUTLIER) cc_final: 0.7117 (mtm) REVERT: l 9 VAL cc_start: 0.8719 (OUTLIER) cc_final: 0.8414 (p) REVERT: l 30 ASP cc_start: 0.7496 (t0) cc_final: 0.7166 (t0) REVERT: l 140 GLU cc_start: 0.7243 (tt0) cc_final: 0.6957 (tt0) REVERT: l 156 LEU cc_start: 0.8489 (mt) cc_final: 0.8200 (mp) REVERT: l 171 ASP cc_start: 0.7211 (m-30) cc_final: 0.6882 (m-30) REVERT: l 172 MET cc_start: 0.8125 (ptp) cc_final: 0.7732 (ptp) REVERT: l 205 PHE cc_start: 0.7567 (t80) cc_final: 0.7067 (t80) REVERT: l 266 ASN cc_start: 0.8730 (OUTLIER) cc_final: 0.8235 (p0) REVERT: m 38 MET cc_start: 0.8313 (mmm) cc_final: 0.8091 (mmt) REVERT: m 88 ASP cc_start: 0.7803 (m-30) cc_final: 0.7589 (t0) REVERT: m 111 ASP cc_start: 0.8141 (t70) cc_final: 0.7892 (t0) REVERT: m 195 GLU cc_start: 0.7479 (mm-30) cc_final: 0.7198 (mm-30) REVERT: m 252 TYR cc_start: 0.8694 (m-80) cc_final: 0.8171 (m-10) REVERT: m 286 GLU cc_start: 0.7501 (OUTLIER) cc_final: 0.7098 (pm20) REVERT: B 130 TYR cc_start: 0.7741 (t80) cc_final: 0.7072 (t80) REVERT: C 48 LYS cc_start: 0.8130 (mtmm) cc_final: 0.7620 (mtmm) REVERT: C 86 SER cc_start: 0.8884 (t) cc_final: 0.8602 (t) REVERT: C 103 GLU cc_start: 0.7487 (tt0) cc_final: 0.6411 (tt0) REVERT: C 172 GLU cc_start: 0.6652 (OUTLIER) cc_final: 0.6138 (mm-30) REVERT: C 193 VAL cc_start: 0.8637 (m) cc_final: 0.8342 (p) REVERT: C 194 ASP cc_start: 0.7803 (t70) cc_final: 0.7353 (p0) REVERT: D 119 LYS cc_start: 0.8543 (mttm) cc_final: 0.8142 (mttt) REVERT: D 123 LYS cc_start: 0.8693 (tptt) cc_final: 0.8433 (mptt) REVERT: D 135 ASP cc_start: 0.8397 (p0) cc_final: 0.8125 (p0) REVERT: D 178 LYS cc_start: 0.8230 (OUTLIER) cc_final: 0.8015 (tptp) REVERT: D 183 GLU cc_start: 0.8671 (OUTLIER) cc_final: 0.8064 (tm-30) REVERT: D 185 GLU cc_start: 0.8066 (mm-30) cc_final: 0.7685 (mm-30) REVERT: D 191 ASP cc_start: 0.7957 (t0) cc_final: 0.7525 (t0) REVERT: D 225 SER cc_start: 0.8683 (m) cc_final: 0.8284 (p) REVERT: D 260 ASP cc_start: 0.8023 (t70) cc_final: 0.7635 (t0) REVERT: D 280 ASP cc_start: 0.8579 (t0) cc_final: 0.8164 (t0) REVERT: E 75 LYS cc_start: 0.4490 (tptp) cc_final: 0.3912 (tptp) REVERT: E 109 LEU cc_start: 0.8912 (OUTLIER) cc_final: 0.8674 (mm) REVERT: E 127 ASP cc_start: 0.7993 (t70) cc_final: 0.7710 (t0) REVERT: E 267 GLU cc_start: 0.7476 (OUTLIER) cc_final: 0.7256 (pt0) REVERT: G 30 ASP cc_start: 0.7509 (p0) cc_final: 0.7304 (p0) REVERT: G 88 ASP cc_start: 0.8306 (t70) cc_final: 0.7971 (t0) REVERT: G 156 LEU cc_start: 0.8449 (mp) cc_final: 0.8215 (mt) REVERT: G 168 GLU cc_start: 0.7556 (tt0) cc_final: 0.7072 (tt0) REVERT: G 171 ASP cc_start: 0.8054 (t0) cc_final: 0.7436 (m-30) REVERT: G 186 LYS cc_start: 0.8345 (mttp) cc_final: 0.8056 (mtpp) REVERT: G 191 MET cc_start: 0.8061 (mtm) cc_final: 0.7373 (mtm) REVERT: G 252 TYR cc_start: 0.8324 (m-80) cc_final: 0.7920 (m-10) REVERT: H 46 LYS cc_start: 0.7486 (ptpp) cc_final: 0.7286 (ptpp) REVERT: H 132 TYR cc_start: 0.8286 (p90) cc_final: 0.8033 (p90) REVERT: H 138 LYS cc_start: 0.8488 (tppt) cc_final: 0.8257 (mmmm) REVERT: I 32 ASP cc_start: 0.7628 (t0) cc_final: 0.7198 (p0) REVERT: I 156 LEU cc_start: 0.8871 (mp) cc_final: 0.8652 (mt) REVERT: I 198 GLU cc_start: 0.8082 (tm-30) cc_final: 0.7839 (tm-30) REVERT: I 200 PHE cc_start: 0.8703 (m-80) cc_final: 0.8450 (m-80) REVERT: I 227 GLN cc_start: 0.7704 (pm20) cc_final: 0.7405 (pm20) REVERT: I 250 GLU cc_start: 0.7474 (mm-30) cc_final: 0.7073 (mm-30) REVERT: I 275 ASP cc_start: 0.8117 (m-30) cc_final: 0.7761 (m-30) REVERT: J 42 LYS cc_start: 0.9061 (pttm) cc_final: 0.8800 (pttt) REVERT: J 63 GLN cc_start: 0.6971 (mm-40) cc_final: 0.6723 (mm-40) REVERT: J 80 LYS cc_start: 0.8748 (mtmm) cc_final: 0.8404 (mtpp) REVERT: J 203 GLN cc_start: 0.8267 (tt0) cc_final: 0.7893 (tt0) REVERT: J 267 LYS cc_start: 0.8795 (mtmm) cc_final: 0.8546 (mtmm) REVERT: K 30 ASP cc_start: 0.7632 (OUTLIER) cc_final: 0.7113 (p0) REVERT: K 33 ASN cc_start: 0.8555 (m-40) cc_final: 0.8020 (m-40) REVERT: K 53 ASN cc_start: 0.7713 (OUTLIER) cc_final: 0.7507 (m-40) REVERT: K 137 GLU cc_start: 0.7313 (mp0) cc_final: 0.6897 (mp0) REVERT: K 140 GLU cc_start: 0.7608 (tt0) cc_final: 0.7272 (tt0) REVERT: K 168 GLU cc_start: 0.8122 (tm-30) cc_final: 0.7834 (tm-30) REVERT: K 188 GLU cc_start: 0.7847 (mm-30) cc_final: 0.7496 (mm-30) REVERT: K 282 SER cc_start: 0.8512 (t) cc_final: 0.8091 (p) REVERT: K 285 GLU cc_start: 0.7406 (tm-30) cc_final: 0.7017 (tm-30) REVERT: L 9 VAL cc_start: 0.8727 (OUTLIER) cc_final: 0.8445 (p) REVERT: L 30 ASP cc_start: 0.7772 (t0) cc_final: 0.7496 (t0) REVERT: L 88 ASP cc_start: 0.8517 (p0) cc_final: 0.8312 (p0) REVERT: L 159 GLU cc_start: 0.7979 (pm20) cc_final: 0.7732 (pm20) REVERT: L 171 ASP cc_start: 0.7358 (m-30) cc_final: 0.7028 (m-30) REVERT: L 172 MET cc_start: 0.8240 (ptp) cc_final: 0.7921 (ptt) REVERT: L 192 LEU cc_start: 0.8636 (tp) cc_final: 0.7948 (tt) REVERT: L 204 GLU cc_start: 0.7655 (mp0) cc_final: 0.7121 (mp0) REVERT: L 213 LYS cc_start: 0.8289 (ttmt) cc_final: 0.8031 (ptmm) REVERT: L 234 ARG cc_start: 0.7979 (ptt-90) cc_final: 0.7768 (ptt-90) REVERT: L 266 ASN cc_start: 0.8663 (OUTLIER) cc_final: 0.8121 (p0) REVERT: M 74 LYS cc_start: 0.8205 (mttp) cc_final: 0.7500 (mttp) REVERT: M 111 ASP cc_start: 0.8153 (t0) cc_final: 0.7843 (t0) REVERT: M 147 ASP cc_start: 0.7857 (t70) cc_final: 0.7557 (t70) REVERT: M 163 ASP cc_start: 0.8087 (t0) cc_final: 0.7593 (t0) REVERT: M 186 LYS cc_start: 0.8622 (mtmm) cc_final: 0.8187 (mtmm) REVERT: M 195 GLU cc_start: 0.7567 (OUTLIER) cc_final: 0.7197 (mm-30) REVERT: A 157 ASP cc_start: 0.7885 (t0) cc_final: 0.7663 (t0) REVERT: A 172 ASP cc_start: 0.7617 (OUTLIER) cc_final: 0.7094 (p0) REVERT: A 225 ASP cc_start: 0.7903 (m-30) cc_final: 0.7485 (p0) REVERT: A 232 THR cc_start: 0.8908 (OUTLIER) cc_final: 0.8632 (m) REVERT: A 241 LYS cc_start: 0.8425 (mmtm) cc_final: 0.7844 (mmtm) REVERT: A 248 LYS cc_start: 0.8855 (mppt) cc_final: 0.8195 (mppt) REVERT: A 294 HIS cc_start: 0.7529 (t70) cc_final: 0.7314 (t70) REVERT: A 331 LYS cc_start: 0.8818 (mmmm) cc_final: 0.8377 (mmmm) REVERT: A 603 LYS cc_start: 0.8364 (tppt) cc_final: 0.8105 (tppt) REVERT: A 622 GLN cc_start: 0.8090 (OUTLIER) cc_final: 0.7514 (mt0) REVERT: A 702 LYS cc_start: 0.8770 (mtmm) cc_final: 0.8458 (ptpp) REVERT: A 807 LYS cc_start: 0.8601 (OUTLIER) cc_final: 0.8201 (tptp) REVERT: A 826 LYS cc_start: 0.8711 (pttt) cc_final: 0.8249 (ptpp) REVERT: A 848 ASN cc_start: 0.6294 (OUTLIER) cc_final: 0.4067 (t0) REVERT: A 862 GLU cc_start: 0.7865 (tm-30) cc_final: 0.7663 (tm-30) REVERT: A 878 THR cc_start: 0.8686 (t) cc_final: 0.8377 (p) REVERT: A 898 ARG cc_start: 0.8228 (mmm160) cc_final: 0.7719 (mmm-85) REVERT: A 901 GLN cc_start: 0.7915 (mp10) cc_final: 0.7650 (mp10) outliers start: 274 outliers final: 118 residues processed: 1616 average time/residue: 0.6894 time to fit residues: 1835.8436 Evaluate side-chains 1503 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 151 poor density : 1352 time to evaluate : 5.430 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 8 PHE Chi-restraints excluded: chain a residue 13 ILE Chi-restraints excluded: chain a residue 42 VAL Chi-restraints excluded: chain a residue 168 ASN Chi-restraints excluded: chain a residue 172 ASP Chi-restraints excluded: chain a residue 175 VAL Chi-restraints excluded: chain a residue 229 LYS Chi-restraints excluded: chain a residue 298 ASN Chi-restraints excluded: chain a residue 364 ASN Chi-restraints excluded: chain a residue 541 SER Chi-restraints excluded: chain a residue 622 GLN Chi-restraints excluded: chain a residue 714 THR Chi-restraints excluded: chain a residue 807 LYS Chi-restraints excluded: chain a residue 841 THR Chi-restraints excluded: chain a residue 871 LYS Chi-restraints excluded: chain a residue 876 VAL Chi-restraints excluded: chain a residue 878 THR Chi-restraints excluded: chain a residue 888 THR Chi-restraints excluded: chain b residue 8 ASP Chi-restraints excluded: chain b residue 93 THR Chi-restraints excluded: chain b residue 113 ASP Chi-restraints excluded: chain c residue 13 ASP Chi-restraints excluded: chain c residue 19 SER Chi-restraints excluded: chain c residue 21 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 78 ASN Chi-restraints excluded: chain c residue 172 GLU Chi-restraints excluded: chain d residue 102 GLN Chi-restraints excluded: chain d residue 115 LEU Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 123 LYS Chi-restraints excluded: chain d residue 178 LYS Chi-restraints excluded: chain d residue 179 GLU Chi-restraints excluded: chain d residue 187 GLU Chi-restraints excluded: chain e residue 30 HIS Chi-restraints excluded: chain e residue 98 THR Chi-restraints excluded: chain e residue 105 VAL Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain e residue 115 LEU Chi-restraints excluded: chain e residue 126 VAL Chi-restraints excluded: chain e residue 130 SER Chi-restraints excluded: chain e residue 178 LYS Chi-restraints excluded: chain e residue 189 LYS Chi-restraints excluded: chain g residue 5 LYS Chi-restraints excluded: chain g residue 35 THR Chi-restraints excluded: chain g residue 50 VAL Chi-restraints excluded: chain g residue 83 VAL Chi-restraints excluded: chain g residue 91 LYS Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 206 VAL Chi-restraints excluded: chain h residue 1 TYR Chi-restraints excluded: chain h residue 9 VAL Chi-restraints excluded: chain h residue 12 ASP Chi-restraints excluded: chain h residue 36 GLU Chi-restraints excluded: chain i residue 17 ASN Chi-restraints excluded: chain i residue 59 LYS Chi-restraints excluded: chain i residue 91 LYS Chi-restraints excluded: chain i residue 204 GLU Chi-restraints excluded: chain i residue 244 THR Chi-restraints excluded: chain i residue 296 ILE Chi-restraints excluded: chain j residue 74 LYS Chi-restraints excluded: chain j residue 146 ASN Chi-restraints excluded: chain j residue 149 THR Chi-restraints excluded: chain j residue 206 VAL Chi-restraints excluded: chain j residue 300 VAL Chi-restraints excluded: chain k residue 30 ASP Chi-restraints excluded: chain k residue 50 VAL Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 210 LYS Chi-restraints excluded: chain k residue 274 MET Chi-restraints excluded: chain k residue 289 MET Chi-restraints excluded: chain k residue 300 VAL Chi-restraints excluded: chain l residue 9 VAL Chi-restraints excluded: chain l residue 89 VAL Chi-restraints excluded: chain l residue 98 GLU Chi-restraints excluded: chain l residue 103 LEU Chi-restraints excluded: chain l residue 266 ASN Chi-restraints excluded: chain l residue 300 VAL Chi-restraints excluded: chain m residue 44 VAL Chi-restraints excluded: chain m residue 138 SER Chi-restraints excluded: chain m residue 156 LEU Chi-restraints excluded: chain m residue 286 GLU Chi-restraints excluded: chain m residue 287 ASP Chi-restraints excluded: chain B residue 60 GLU Chi-restraints excluded: chain B residue 85 GLN Chi-restraints excluded: chain C residue 13 ASP Chi-restraints excluded: chain C residue 19 SER Chi-restraints excluded: chain C residue 168 VAL Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 178 LYS Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 189 LYS Chi-restraints excluded: chain E residue 1 MET Chi-restraints excluded: chain E residue 6 LEU Chi-restraints excluded: chain E residue 109 LEU Chi-restraints excluded: chain E residue 142 ASN Chi-restraints excluded: chain E residue 267 GLU Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain H residue 1 TYR Chi-restraints excluded: chain H residue 9 VAL Chi-restraints excluded: chain H residue 12 ASP Chi-restraints excluded: chain H residue 36 GLU Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain I residue 100 SER Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain I residue 204 GLU Chi-restraints excluded: chain I residue 212 SER Chi-restraints excluded: chain I residue 296 ILE Chi-restraints excluded: chain I residue 300 VAL Chi-restraints excluded: chain J residue 146 ASN Chi-restraints excluded: chain J residue 147 ASP Chi-restraints excluded: chain J residue 300 VAL Chi-restraints excluded: chain K residue 30 ASP Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 53 ASN Chi-restraints excluded: chain K residue 210 LYS Chi-restraints excluded: chain K residue 274 MET Chi-restraints excluded: chain L residue 9 VAL Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 98 GLU Chi-restraints excluded: chain L residue 103 LEU Chi-restraints excluded: chain L residue 109 ASN Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain L residue 244 THR Chi-restraints excluded: chain L residue 266 ASN Chi-restraints excluded: chain L residue 300 VAL Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 188 GLU Chi-restraints excluded: chain M residue 195 GLU Chi-restraints excluded: chain M residue 198 GLU Chi-restraints excluded: chain M residue 300 VAL Chi-restraints excluded: chain A residue 9 SER Chi-restraints excluded: chain A residue 73 VAL Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 172 ASP Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 622 GLN Chi-restraints excluded: chain A residue 714 THR Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 807 LYS Chi-restraints excluded: chain A residue 841 THR Chi-restraints excluded: chain A residue 848 ASN Chi-restraints excluded: chain A residue 871 LYS Chi-restraints excluded: chain A residue 876 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 405 optimal weight: 4.9990 chunk 226 optimal weight: 0.8980 chunk 607 optimal weight: 1.9990 chunk 497 optimal weight: 4.9990 chunk 201 optimal weight: 0.8980 chunk 731 optimal weight: 3.9990 chunk 790 optimal weight: 3.9990 chunk 651 optimal weight: 0.8980 chunk 725 optimal weight: 1.9990 chunk 249 optimal weight: 2.9990 chunk 586 optimal weight: 3.9990 overall best weight: 1.3384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 30 ASN ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 848 ASN b 172 GLN c 78 ASN c 197 HIS ** d 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 102 GLN ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 63 GLN i 219 ASN ** i 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 214 GLN l 27 ASN ** l 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 109 ASN ** l 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 258 ASN l 288 GLN C 228 GLN D 102 GLN D 279 ASN E 44 ASN ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 104 GLN I 55 ASN ** J 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 146 ASN K 63 GLN K 146 ASN K 214 GLN L 258 ASN L 288 GLN ** L 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 666 GLN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7715 moved from start: 0.2340 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 69125 Z= 0.297 Angle : 0.616 7.686 95066 Z= 0.337 Chirality : 0.044 0.209 10887 Planarity : 0.004 0.059 11155 Dihedral : 19.790 176.966 12470 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 11.79 Ramachandran Plot: Outliers : 0.21 % Allowed : 4.39 % Favored : 95.41 % Rotamer: Outliers : 4.24 % Allowed : 23.24 % Favored : 72.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.08 % 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: -1.30 (0.09), residues: 7796 helix: 0.06 (0.10), residues: 2710 sheet: -0.90 (0.14), residues: 1313 loop : -1.51 (0.09), residues: 3773 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP e 108 HIS 0.017 0.001 HIS e 30 PHE 0.021 0.001 PHE k 271 TYR 0.026 0.002 TYR A 772 ARG 0.006 0.001 ARG D 18 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1676 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 277 poor density : 1399 time to evaluate : 5.324 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 157 ASP cc_start: 0.8157 (t0) cc_final: 0.7889 (t0) REVERT: a 164 LYS cc_start: 0.8505 (mmtm) cc_final: 0.8185 (mmmt) REVERT: a 172 ASP cc_start: 0.7801 (OUTLIER) cc_final: 0.7486 (p0) REVERT: a 225 ASP cc_start: 0.8017 (m-30) cc_final: 0.7733 (p0) REVERT: a 241 LYS cc_start: 0.8654 (mmtm) cc_final: 0.8105 (mmtm) REVERT: a 248 LYS cc_start: 0.8660 (mppt) cc_final: 0.8164 (mppt) REVERT: a 356 ASN cc_start: 0.8618 (m110) cc_final: 0.8125 (m-40) REVERT: a 357 MET cc_start: 0.8913 (mmm) cc_final: 0.8555 (mmm) REVERT: a 364 ASN cc_start: 0.8551 (OUTLIER) cc_final: 0.8034 (p0) REVERT: a 511 GLU cc_start: 0.7607 (pm20) cc_final: 0.7074 (pm20) REVERT: a 514 ASP cc_start: 0.8223 (p0) cc_final: 0.7359 (p0) REVERT: a 567 LYS cc_start: 0.9207 (mmtp) cc_final: 0.8973 (mmtm) REVERT: a 585 LYS cc_start: 0.8717 (ttmm) cc_final: 0.8489 (ttpp) REVERT: a 622 GLN cc_start: 0.8116 (OUTLIER) cc_final: 0.7793 (mm-40) REVERT: a 627 GLU cc_start: 0.7728 (pp20) cc_final: 0.7496 (pp20) REVERT: a 631 GLN cc_start: 0.8393 (tp40) cc_final: 0.7822 (mm-40) REVERT: a 642 SER cc_start: 0.8685 (t) cc_final: 0.8265 (p) REVERT: a 675 LYS cc_start: 0.9080 (OUTLIER) cc_final: 0.8813 (mmmm) REVERT: a 731 ASP cc_start: 0.8022 (t0) cc_final: 0.7545 (t0) REVERT: a 772 TYR cc_start: 0.8509 (m-80) cc_final: 0.8249 (m-10) REVERT: a 807 LYS cc_start: 0.8650 (OUTLIER) cc_final: 0.8254 (tptp) REVERT: a 826 LYS cc_start: 0.8815 (pttt) cc_final: 0.8356 (ptpp) REVERT: a 848 ASN cc_start: 0.7071 (OUTLIER) cc_final: 0.4744 (t0) REVERT: a 873 GLU cc_start: 0.7650 (OUTLIER) cc_final: 0.7343 (pm20) REVERT: a 874 ASP cc_start: 0.8054 (OUTLIER) cc_final: 0.7771 (t0) REVERT: a 879 ASP cc_start: 0.8240 (m-30) cc_final: 0.7722 (t0) REVERT: a 890 LYS cc_start: 0.8547 (mmtt) cc_final: 0.8323 (mmtt) REVERT: a 903 GLU cc_start: 0.8077 (mp0) cc_final: 0.7824 (mp0) REVERT: b 3 LYS cc_start: 0.8119 (tttp) cc_final: 0.7712 (tttt) REVERT: b 8 ASP cc_start: 0.8616 (OUTLIER) cc_final: 0.8212 (t0) REVERT: b 64 GLN cc_start: 0.8452 (OUTLIER) cc_final: 0.7348 (mp10) REVERT: b 70 ASN cc_start: 0.8719 (m-40) cc_final: 0.8461 (m-40) REVERT: b 96 GLU cc_start: 0.7749 (tt0) cc_final: 0.7540 (tt0) REVERT: c 70 LYS cc_start: 0.8699 (mtmt) cc_final: 0.8335 (mtmt) REVERT: c 75 ASP cc_start: 0.7674 (m-30) cc_final: 0.7390 (m-30) REVERT: c 105 GLU cc_start: 0.7780 (pm20) cc_final: 0.7420 (pm20) REVERT: c 115 ASP cc_start: 0.7827 (t0) cc_final: 0.7582 (t0) REVERT: c 136 LYS cc_start: 0.8911 (tttm) cc_final: 0.8685 (tttp) REVERT: c 172 GLU cc_start: 0.6530 (OUTLIER) cc_final: 0.6005 (mm-30) REVERT: c 177 ARG cc_start: 0.8007 (ptt90) cc_final: 0.7168 (ptt180) REVERT: c 193 VAL cc_start: 0.8866 (m) cc_final: 0.8658 (p) REVERT: c 238 LYS cc_start: 0.8205 (mtmt) cc_final: 0.8002 (mtpp) REVERT: d 20 LYS cc_start: 0.8734 (ttpp) cc_final: 0.8383 (ptpp) REVERT: d 99 LYS cc_start: 0.7827 (pttm) cc_final: 0.7537 (pttm) REVERT: d 123 LYS cc_start: 0.8282 (OUTLIER) cc_final: 0.7614 (mmtt) REVERT: d 135 ASP cc_start: 0.8592 (t0) cc_final: 0.8250 (t0) REVERT: d 178 LYS cc_start: 0.8467 (tptp) cc_final: 0.8008 (tppt) REVERT: d 182 LEU cc_start: 0.8912 (OUTLIER) cc_final: 0.8676 (mm) REVERT: d 187 GLU cc_start: 0.8243 (OUTLIER) cc_final: 0.7774 (pp20) REVERT: d 234 ARG cc_start: 0.7614 (tpp80) cc_final: 0.7396 (tpp80) REVERT: d 278 LYS cc_start: 0.9255 (tttp) cc_final: 0.8962 (ttpp) REVERT: e 44 ASN cc_start: 0.8946 (p0) cc_final: 0.8652 (p0) REVERT: e 59 GLU cc_start: 0.7623 (tp30) cc_final: 0.7148 (tp30) REVERT: e 75 LYS cc_start: 0.3196 (tptt) cc_final: 0.1708 (tptm) REVERT: e 99 LYS cc_start: 0.8816 (ptmm) cc_final: 0.8404 (pttp) REVERT: e 125 ARG cc_start: 0.7827 (OUTLIER) cc_final: 0.7464 (ttp-170) REVERT: e 127 ASP cc_start: 0.7795 (t0) cc_final: 0.7513 (t0) REVERT: e 169 GLU cc_start: 0.7166 (mm-30) cc_final: 0.6398 (mm-30) REVERT: e 189 LYS cc_start: 0.8647 (OUTLIER) cc_final: 0.7971 (ptpp) REVERT: e 200 LYS cc_start: 0.9045 (pptt) cc_final: 0.8746 (pptt) REVERT: e 278 LYS cc_start: 0.8803 (ttmt) cc_final: 0.8495 (mtpp) REVERT: g 88 ASP cc_start: 0.8250 (t70) cc_final: 0.7856 (t0) REVERT: g 108 GLU cc_start: 0.7627 (pm20) cc_final: 0.7213 (pm20) REVERT: g 153 SER cc_start: 0.8377 (t) cc_final: 0.8067 (p) REVERT: g 171 ASP cc_start: 0.8013 (t0) cc_final: 0.7397 (m-30) REVERT: g 172 MET cc_start: 0.7554 (pmm) cc_final: 0.7239 (ptp) REVERT: g 186 LYS cc_start: 0.8097 (mttp) cc_final: 0.7793 (mtpp) REVERT: g 191 MET cc_start: 0.8033 (mtm) cc_final: 0.7372 (mtm) REVERT: g 252 TYR cc_start: 0.8027 (m-10) cc_final: 0.7612 (m-10) REVERT: g 287 ASP cc_start: 0.7612 (t70) cc_final: 0.7365 (t70) REVERT: h 9 VAL cc_start: 0.8972 (OUTLIER) cc_final: 0.8748 (p) REVERT: h 46 LYS cc_start: 0.7398 (ptpp) cc_final: 0.7152 (ptpp) REVERT: h 146 MET cc_start: 0.8299 (ttm) cc_final: 0.8022 (ttm) REVERT: h 149 GLU cc_start: 0.7982 (pm20) cc_final: 0.7643 (pm20) REVERT: i 32 ASP cc_start: 0.7782 (t0) cc_final: 0.7454 (p0) REVERT: i 84 LYS cc_start: 0.8609 (ttmm) cc_final: 0.8006 (mtmt) REVERT: i 156 LEU cc_start: 0.8543 (mp) cc_final: 0.7889 (mp) REVERT: i 159 GLU cc_start: 0.7708 (pm20) cc_final: 0.7287 (pm20) REVERT: i 172 MET cc_start: 0.7770 (ptp) cc_final: 0.7537 (ptt) REVERT: i 180 GLU cc_start: 0.6320 (tp30) cc_final: 0.6111 (tp30) REVERT: i 188 GLU cc_start: 0.8055 (mt-10) cc_final: 0.7822 (mt-10) REVERT: i 193 LEU cc_start: 0.8123 (mt) cc_final: 0.7774 (mt) REVERT: i 198 GLU cc_start: 0.8138 (tm-30) cc_final: 0.7814 (tm-30) REVERT: i 226 ASP cc_start: 0.7866 (p0) cc_final: 0.7584 (p0) REVERT: i 227 GLN cc_start: 0.7824 (pm20) cc_final: 0.7527 (pm20) REVERT: i 250 GLU cc_start: 0.7690 (mm-30) cc_final: 0.7122 (mm-30) REVERT: j 42 LYS cc_start: 0.9055 (pttm) cc_final: 0.8747 (pttt) REVERT: j 65 VAL cc_start: 0.8416 (OUTLIER) cc_final: 0.8032 (m) REVERT: j 88 ASP cc_start: 0.7789 (t70) cc_final: 0.7584 (t0) REVERT: j 250 GLU cc_start: 0.7970 (mp0) cc_final: 0.7240 (mp0) REVERT: j 267 LYS cc_start: 0.8748 (mtmm) cc_final: 0.8535 (mtmm) REVERT: j 281 LYS cc_start: 0.8162 (ttmm) cc_final: 0.7787 (mtpp) REVERT: k 30 ASP cc_start: 0.7955 (p0) cc_final: 0.7506 (p0) REVERT: k 31 ARG cc_start: 0.8422 (mtm180) cc_final: 0.7791 (mtm-85) REVERT: k 53 ASN cc_start: 0.7435 (m-40) cc_final: 0.7118 (t0) REVERT: k 93 GLU cc_start: 0.7386 (pm20) cc_final: 0.6642 (pt0) REVERT: k 98 GLU cc_start: 0.7332 (tp30) cc_final: 0.6977 (tp30) REVERT: k 195 GLU cc_start: 0.7531 (mm-30) cc_final: 0.7324 (mm-30) REVERT: k 217 ASP cc_start: 0.7549 (p0) cc_final: 0.7144 (p0) REVERT: k 241 GLU cc_start: 0.7565 (OUTLIER) cc_final: 0.7359 (mt-10) REVERT: k 242 ASP cc_start: 0.7785 (m-30) cc_final: 0.7566 (m-30) REVERT: k 281 LYS cc_start: 0.8719 (ttmm) cc_final: 0.8488 (ttmm) REVERT: k 282 SER cc_start: 0.8570 (t) cc_final: 0.8175 (p) REVERT: k 285 GLU cc_start: 0.7475 (tm-30) cc_final: 0.7188 (tp30) REVERT: l 9 VAL cc_start: 0.8743 (OUTLIER) cc_final: 0.8485 (p) REVERT: l 30 ASP cc_start: 0.7578 (t0) cc_final: 0.7171 (t0) REVERT: l 172 MET cc_start: 0.8186 (ptp) cc_final: 0.7752 (ptp) REVERT: l 205 PHE cc_start: 0.7553 (t80) cc_final: 0.7121 (t80) REVERT: l 266 ASN cc_start: 0.8784 (OUTLIER) cc_final: 0.8384 (p0) REVERT: m 38 MET cc_start: 0.8275 (mmm) cc_final: 0.8063 (mmt) REVERT: m 88 ASP cc_start: 0.7903 (m-30) cc_final: 0.7665 (t0) REVERT: m 111 ASP cc_start: 0.8225 (t70) cc_final: 0.7999 (t0) REVERT: m 188 GLU cc_start: 0.7717 (OUTLIER) cc_final: 0.7503 (pt0) REVERT: m 195 GLU cc_start: 0.7448 (mm-30) cc_final: 0.7131 (mm-30) REVERT: m 252 TYR cc_start: 0.8813 (m-80) cc_final: 0.8336 (m-10) REVERT: B 71 MET cc_start: 0.8360 (tpp) cc_final: 0.7948 (tpt) REVERT: C 48 LYS cc_start: 0.8276 (mtmm) cc_final: 0.7873 (mtmm) REVERT: C 86 SER cc_start: 0.8864 (t) cc_final: 0.8594 (t) REVERT: C 150 SER cc_start: 0.8331 (t) cc_final: 0.8075 (t) REVERT: C 172 GLU cc_start: 0.6712 (OUTLIER) cc_final: 0.6169 (mm-30) REVERT: C 193 VAL cc_start: 0.8738 (m) cc_final: 0.8491 (p) REVERT: C 194 ASP cc_start: 0.7830 (t70) cc_final: 0.7375 (p0) REVERT: D 34 ASP cc_start: 0.8350 (p0) cc_final: 0.7987 (p0) REVERT: D 110 ASP cc_start: 0.7863 (t0) cc_final: 0.7130 (p0) REVERT: D 113 LYS cc_start: 0.8904 (ttmm) cc_final: 0.8545 (ttmm) REVERT: D 119 LYS cc_start: 0.8552 (mttm) cc_final: 0.8214 (mttt) REVERT: D 123 LYS cc_start: 0.8793 (tptt) cc_final: 0.8516 (mptt) REVERT: D 124 MET cc_start: 0.8171 (mtt) cc_final: 0.7915 (mtt) REVERT: D 135 ASP cc_start: 0.8463 (p0) cc_final: 0.8212 (p0) REVERT: D 178 LYS cc_start: 0.8303 (tptp) cc_final: 0.7964 (tptp) REVERT: D 183 GLU cc_start: 0.8660 (OUTLIER) cc_final: 0.8162 (tm-30) REVERT: D 185 GLU cc_start: 0.8123 (mm-30) cc_final: 0.7694 (mm-30) REVERT: D 191 ASP cc_start: 0.8010 (t0) cc_final: 0.7583 (t0) REVERT: D 225 SER cc_start: 0.9000 (m) cc_final: 0.8396 (p) REVERT: D 260 ASP cc_start: 0.7980 (t70) cc_final: 0.7576 (t0) REVERT: D 278 LYS cc_start: 0.8992 (ttpp) cc_final: 0.8740 (ttpp) REVERT: D 280 ASP cc_start: 0.8509 (t0) cc_final: 0.8083 (t0) REVERT: D 288 ASN cc_start: 0.7943 (m-40) cc_final: 0.7736 (m-40) REVERT: E 75 LYS cc_start: 0.3947 (tptp) cc_final: 0.2714 (tmtt) REVERT: E 109 LEU cc_start: 0.9124 (OUTLIER) cc_final: 0.8875 (mm) REVERT: E 127 ASP cc_start: 0.7964 (t70) cc_final: 0.7707 (t0) REVERT: E 267 GLU cc_start: 0.7541 (OUTLIER) cc_final: 0.7272 (pt0) REVERT: G 88 ASP cc_start: 0.8348 (t70) cc_final: 0.8014 (t0) REVERT: G 108 GLU cc_start: 0.7394 (pm20) cc_final: 0.7179 (pm20) REVERT: G 171 ASP cc_start: 0.8100 (t0) cc_final: 0.7830 (t0) REVERT: G 186 LYS cc_start: 0.8352 (mttp) cc_final: 0.8058 (mtpp) REVERT: G 191 MET cc_start: 0.8108 (mtm) cc_final: 0.7418 (mtm) REVERT: G 252 TYR cc_start: 0.8379 (m-80) cc_final: 0.7877 (m-10) REVERT: G 266 ASN cc_start: 0.8303 (p0) cc_final: 0.8072 (p0) REVERT: H 2 ASN cc_start: 0.8890 (p0) cc_final: 0.8664 (p0) REVERT: H 46 LYS cc_start: 0.7516 (ptpp) cc_final: 0.7265 (ptpp) REVERT: H 102 ILE cc_start: 0.8592 (mm) cc_final: 0.8321 (mm) REVERT: H 132 TYR cc_start: 0.8130 (p90) cc_final: 0.7765 (p90) REVERT: H 149 GLU cc_start: 0.8038 (pm20) cc_final: 0.7774 (pm20) REVERT: I 156 LEU cc_start: 0.8886 (mp) cc_final: 0.8606 (mt) REVERT: I 198 GLU cc_start: 0.8074 (tm-30) cc_final: 0.7805 (tm-30) REVERT: I 227 GLN cc_start: 0.7598 (pm20) cc_final: 0.7319 (pm20) REVERT: I 250 GLU cc_start: 0.7516 (mm-30) cc_final: 0.7186 (mm-30) REVERT: J 42 LYS cc_start: 0.9103 (pttm) cc_final: 0.8802 (pttt) REVERT: J 63 GLN cc_start: 0.7367 (mm-40) cc_final: 0.7050 (mm-40) REVERT: J 65 VAL cc_start: 0.8838 (OUTLIER) cc_final: 0.8621 (m) REVERT: J 80 LYS cc_start: 0.8717 (mtmm) cc_final: 0.8421 (mtpp) REVERT: J 88 ASP cc_start: 0.8089 (t70) cc_final: 0.7704 (t0) REVERT: J 250 GLU cc_start: 0.8079 (mp0) cc_final: 0.7754 (mp0) REVERT: J 267 LYS cc_start: 0.8796 (mtmm) cc_final: 0.8562 (mtmm) REVERT: K 29 SER cc_start: 0.8548 (t) cc_final: 0.8348 (p) REVERT: K 30 ASP cc_start: 0.7909 (p0) cc_final: 0.7539 (p0) REVERT: K 33 ASN cc_start: 0.8683 (m-40) cc_final: 0.8260 (m110) REVERT: K 98 GLU cc_start: 0.7334 (tp30) cc_final: 0.7057 (tp30) REVERT: K 137 GLU cc_start: 0.7307 (mp0) cc_final: 0.6861 (mp0) REVERT: K 140 GLU cc_start: 0.7631 (tt0) cc_final: 0.7299 (tt0) REVERT: K 168 GLU cc_start: 0.8100 (tm-30) cc_final: 0.7802 (tm-30) REVERT: K 282 SER cc_start: 0.8533 (t) cc_final: 0.8142 (p) REVERT: L 9 VAL cc_start: 0.8747 (OUTLIER) cc_final: 0.8509 (p) REVERT: L 121 TYR cc_start: 0.8272 (t80) cc_final: 0.7988 (t80) REVERT: L 172 MET cc_start: 0.8383 (ptp) cc_final: 0.7730 (ptp) REVERT: L 204 GLU cc_start: 0.7731 (mp0) cc_final: 0.7236 (mp0) REVERT: L 205 PHE cc_start: 0.7425 (t80) cc_final: 0.7071 (t80) REVERT: L 214 GLN cc_start: 0.8192 (mm-40) cc_final: 0.7728 (mm-40) REVERT: L 266 ASN cc_start: 0.8694 (OUTLIER) cc_final: 0.8253 (p0) REVERT: M 63 GLN cc_start: 0.6830 (OUTLIER) cc_final: 0.6041 (pm20) REVERT: M 74 LYS cc_start: 0.8272 (mttp) cc_final: 0.7489 (mttp) REVERT: M 88 ASP cc_start: 0.8059 (m-30) cc_final: 0.7730 (m-30) REVERT: M 147 ASP cc_start: 0.7874 (t70) cc_final: 0.7536 (t70) REVERT: M 186 LYS cc_start: 0.8623 (mtmm) cc_final: 0.8283 (mtmm) REVERT: M 195 GLU cc_start: 0.7608 (OUTLIER) cc_final: 0.7346 (mm-30) REVERT: A 157 ASP cc_start: 0.7999 (t0) cc_final: 0.7722 (t0) REVERT: A 172 ASP cc_start: 0.7709 (OUTLIER) cc_final: 0.7226 (p0) REVERT: A 225 ASP cc_start: 0.7915 (m-30) cc_final: 0.7534 (p0) REVERT: A 241 LYS cc_start: 0.8582 (mmtm) cc_final: 0.8018 (mmtm) REVERT: A 248 LYS cc_start: 0.8893 (mppt) cc_final: 0.8340 (mppt) REVERT: A 294 HIS cc_start: 0.7594 (t70) cc_final: 0.7315 (t-90) REVERT: A 331 LYS cc_start: 0.8844 (mmmm) cc_final: 0.8409 (mmmm) REVERT: A 364 ASN cc_start: 0.8601 (OUTLIER) cc_final: 0.8212 (p0) REVERT: A 445 VAL cc_start: 0.8411 (t) cc_final: 0.8019 (p) REVERT: A 603 LYS cc_start: 0.8452 (tppt) cc_final: 0.8155 (tppt) REVERT: A 622 GLN cc_start: 0.8221 (OUTLIER) cc_final: 0.7839 (mt0) REVERT: A 626 MET cc_start: 0.8884 (mmt) cc_final: 0.8650 (mmt) REVERT: A 642 SER cc_start: 0.8581 (t) cc_final: 0.8215 (p) REVERT: A 711 ASP cc_start: 0.7313 (t0) cc_final: 0.7095 (t0) REVERT: A 826 LYS cc_start: 0.8745 (pttt) cc_final: 0.8292 (ptpp) REVERT: A 841 THR cc_start: 0.9092 (OUTLIER) cc_final: 0.8836 (p) REVERT: A 848 ASN cc_start: 0.6898 (OUTLIER) cc_final: 0.4191 (t0) REVERT: A 862 GLU cc_start: 0.8076 (tm-30) cc_final: 0.7671 (tm-30) REVERT: A 872 ASN cc_start: 0.8450 (m-40) cc_final: 0.8021 (m-40) REVERT: A 878 THR cc_start: 0.8701 (t) cc_final: 0.8415 (p) outliers start: 277 outliers final: 140 residues processed: 1565 average time/residue: 0.7200 time to fit residues: 1865.7117 Evaluate side-chains 1536 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 176 poor density : 1360 time to evaluate : 5.913 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 8 PHE Chi-restraints excluded: chain a residue 13 ILE Chi-restraints excluded: chain a residue 43 SER Chi-restraints excluded: chain a residue 96 ILE Chi-restraints excluded: chain a residue 154 LEU Chi-restraints excluded: chain a residue 167 ASP Chi-restraints excluded: chain a residue 168 ASN Chi-restraints excluded: chain a residue 172 ASP Chi-restraints excluded: chain a residue 229 LYS Chi-restraints excluded: chain a residue 298 ASN Chi-restraints excluded: chain a residue 364 ASN Chi-restraints excluded: chain a residue 541 SER Chi-restraints excluded: chain a residue 622 GLN Chi-restraints excluded: chain a residue 662 THR Chi-restraints excluded: chain a residue 675 LYS Chi-restraints excluded: chain a residue 702 LYS Chi-restraints excluded: chain a residue 714 THR Chi-restraints excluded: chain a residue 728 VAL Chi-restraints excluded: chain a residue 807 LYS Chi-restraints excluded: chain a residue 841 THR Chi-restraints excluded: chain a residue 848 ASN Chi-restraints excluded: chain a residue 871 LYS Chi-restraints excluded: chain a residue 873 GLU Chi-restraints excluded: chain a residue 874 ASP Chi-restraints excluded: chain a residue 876 VAL Chi-restraints excluded: chain a residue 878 THR Chi-restraints excluded: chain a residue 888 THR Chi-restraints excluded: chain b residue 8 ASP Chi-restraints excluded: chain b residue 64 GLN Chi-restraints excluded: chain b residue 93 THR Chi-restraints excluded: chain c residue 13 ASP Chi-restraints excluded: chain c residue 19 SER Chi-restraints excluded: chain c residue 39 MET Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 172 GLU Chi-restraints excluded: chain c residue 241 THR Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 52 GLU Chi-restraints excluded: chain d residue 111 GLU Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 123 LYS Chi-restraints excluded: chain d residue 182 LEU Chi-restraints excluded: chain d residue 187 GLU Chi-restraints excluded: chain e residue 30 HIS Chi-restraints excluded: chain e residue 98 THR Chi-restraints excluded: chain e residue 105 VAL Chi-restraints excluded: chain e residue 107 LEU Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain e residue 115 LEU Chi-restraints excluded: chain e residue 125 ARG Chi-restraints excluded: chain e residue 189 LYS Chi-restraints excluded: chain e residue 294 MET Chi-restraints excluded: chain g residue 5 LYS Chi-restraints excluded: chain g residue 50 VAL Chi-restraints excluded: chain g residue 83 VAL Chi-restraints excluded: chain g residue 91 LYS Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 206 VAL Chi-restraints excluded: chain h residue 1 TYR Chi-restraints excluded: chain h residue 9 VAL Chi-restraints excluded: chain h residue 12 ASP Chi-restraints excluded: chain h residue 36 GLU Chi-restraints excluded: chain i residue 17 ASN Chi-restraints excluded: chain i residue 22 LEU Chi-restraints excluded: chain i residue 34 THR Chi-restraints excluded: chain i residue 50 VAL Chi-restraints excluded: chain i residue 59 LYS Chi-restraints excluded: chain i residue 91 LYS Chi-restraints excluded: chain i residue 134 VAL Chi-restraints excluded: chain i residue 164 VAL Chi-restraints excluded: chain j residue 65 VAL Chi-restraints excluded: chain j residue 129 LEU Chi-restraints excluded: chain j residue 146 ASN Chi-restraints excluded: chain j residue 149 THR Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 206 VAL Chi-restraints excluded: chain j residue 300 VAL Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 132 ASN Chi-restraints excluded: chain k residue 199 VAL Chi-restraints excluded: chain k residue 210 LYS Chi-restraints excluded: chain k residue 214 GLN Chi-restraints excluded: chain k residue 241 GLU Chi-restraints excluded: chain k residue 260 VAL Chi-restraints excluded: chain k residue 274 MET Chi-restraints excluded: chain k residue 300 VAL Chi-restraints excluded: chain l residue 5 LYS Chi-restraints excluded: chain l residue 9 VAL Chi-restraints excluded: chain l residue 98 GLU Chi-restraints excluded: chain l residue 100 SER Chi-restraints excluded: chain l residue 145 VAL Chi-restraints excluded: chain l residue 188 GLU Chi-restraints excluded: chain l residue 245 THR Chi-restraints excluded: chain l residue 266 ASN Chi-restraints excluded: chain l residue 300 VAL Chi-restraints excluded: chain m residue 4 LEU Chi-restraints excluded: chain m residue 44 VAL Chi-restraints excluded: chain m residue 129 LEU Chi-restraints excluded: chain m residue 138 SER Chi-restraints excluded: chain m residue 156 LEU Chi-restraints excluded: chain m residue 188 GLU Chi-restraints excluded: chain m residue 287 ASP Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 91 CYS Chi-restraints excluded: chain C residue 13 ASP Chi-restraints excluded: chain C residue 19 SER Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 166 LEU Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 189 LYS Chi-restraints excluded: chain D residue 267 GLU Chi-restraints excluded: chain D residue 277 ASP Chi-restraints excluded: chain E residue 1 MET Chi-restraints excluded: chain E residue 6 LEU Chi-restraints excluded: chain E residue 55 SER Chi-restraints excluded: chain E residue 109 LEU Chi-restraints excluded: chain E residue 142 ASN Chi-restraints excluded: chain E residue 267 GLU Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 91 LYS Chi-restraints excluded: chain G residue 172 MET Chi-restraints excluded: chain H residue 1 TYR Chi-restraints excluded: chain H residue 9 VAL Chi-restraints excluded: chain H residue 12 ASP Chi-restraints excluded: chain H residue 36 GLU Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain I residue 34 THR Chi-restraints excluded: chain I residue 50 VAL Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 91 LYS Chi-restraints excluded: chain I residue 100 SER Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain I residue 164 VAL Chi-restraints excluded: chain I residue 212 SER Chi-restraints excluded: chain I residue 244 THR Chi-restraints excluded: chain I residue 296 ILE Chi-restraints excluded: chain J residue 65 VAL Chi-restraints excluded: chain J residue 146 ASN Chi-restraints excluded: chain J residue 192 LEU Chi-restraints excluded: chain J residue 300 VAL Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 53 ASN Chi-restraints excluded: chain K residue 210 LYS Chi-restraints excluded: chain K residue 214 GLN Chi-restraints excluded: chain K residue 260 VAL Chi-restraints excluded: chain L residue 5 LYS Chi-restraints excluded: chain L residue 9 VAL Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain L residue 176 VAL Chi-restraints excluded: chain L residue 266 ASN Chi-restraints excluded: chain L residue 300 VAL Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 63 GLN Chi-restraints excluded: chain M residue 195 GLU Chi-restraints excluded: chain M residue 300 VAL Chi-restraints excluded: chain A residue 9 SER Chi-restraints excluded: chain A residue 17 VAL Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 172 ASP Chi-restraints excluded: chain A residue 364 ASN Chi-restraints excluded: chain A residue 622 GLN Chi-restraints excluded: chain A residue 662 THR Chi-restraints excluded: chain A residue 714 THR Chi-restraints excluded: chain A residue 841 THR Chi-restraints excluded: chain A residue 848 ASN Chi-restraints excluded: chain A residue 871 LYS Chi-restraints excluded: chain A residue 876 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 722 optimal weight: 0.8980 chunk 549 optimal weight: 2.9990 chunk 379 optimal weight: 0.9980 chunk 80 optimal weight: 2.9990 chunk 349 optimal weight: 1.9990 chunk 491 optimal weight: 0.9990 chunk 734 optimal weight: 5.9990 chunk 777 optimal weight: 1.9990 chunk 383 optimal weight: 4.9990 chunk 695 optimal weight: 4.9990 chunk 209 optimal weight: 0.7980 overall best weight: 1.1384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 78 ASN ** d 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 199 ASN e 30 HIS ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 27 ASN ** j 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 214 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 85 GLN C 222 ASN C 228 GLN D 25 ASN ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 55 ASN ** J 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 27 ASN L 288 GLN ** L 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7721 moved from start: 0.2615 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 69125 Z= 0.271 Angle : 0.596 8.618 95066 Z= 0.324 Chirality : 0.043 0.202 10887 Planarity : 0.004 0.059 11155 Dihedral : 19.616 176.958 12425 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 12.57 Ramachandran Plot: Outliers : 0.21 % Allowed : 4.40 % Favored : 95.39 % Rotamer: Outliers : 4.50 % Allowed : 23.38 % Favored : 72.12 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.08 % 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 (0.09), residues: 7796 helix: 0.30 (0.10), residues: 2739 sheet: -0.95 (0.14), residues: 1322 loop : -1.43 (0.10), residues: 3735 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.001 TRP e 108 HIS 0.005 0.001 HIS a 312 PHE 0.020 0.001 PHE m 205 TYR 0.033 0.002 TYR d 100 ARG 0.008 0.001 ARG l 263 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1705 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 294 poor density : 1411 time to evaluate : 5.295 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 40 GLN cc_start: 0.7552 (tp-100) cc_final: 0.7212 (tp-100) REVERT: a 85 THR cc_start: 0.8115 (OUTLIER) cc_final: 0.7765 (m) REVERT: a 164 LYS cc_start: 0.8506 (mmtm) cc_final: 0.8097 (mmmt) REVERT: a 225 ASP cc_start: 0.8025 (m-30) cc_final: 0.7760 (p0) REVERT: a 241 LYS cc_start: 0.8786 (mmtm) cc_final: 0.8292 (mmtm) REVERT: a 248 LYS cc_start: 0.8647 (mppt) cc_final: 0.8439 (mtmm) REVERT: a 356 ASN cc_start: 0.8588 (m110) cc_final: 0.8147 (m-40) REVERT: a 357 MET cc_start: 0.8936 (mmm) cc_final: 0.8565 (mmm) REVERT: a 364 ASN cc_start: 0.8631 (OUTLIER) cc_final: 0.8292 (p0) REVERT: a 511 GLU cc_start: 0.7548 (pm20) cc_final: 0.6856 (pm20) REVERT: a 514 ASP cc_start: 0.8273 (p0) cc_final: 0.7014 (p0) REVERT: a 585 LYS cc_start: 0.8763 (ttmm) cc_final: 0.8505 (ttpp) REVERT: a 622 GLN cc_start: 0.8148 (OUTLIER) cc_final: 0.7819 (mm-40) REVERT: a 627 GLU cc_start: 0.7739 (pp20) cc_final: 0.7386 (pp20) REVERT: a 631 GLN cc_start: 0.8381 (tp40) cc_final: 0.7829 (mm-40) REVERT: a 642 SER cc_start: 0.8667 (t) cc_final: 0.8231 (p) REVERT: a 675 LYS cc_start: 0.9065 (OUTLIER) cc_final: 0.8822 (mmmm) REVERT: a 731 ASP cc_start: 0.8015 (t0) cc_final: 0.7557 (t0) REVERT: a 772 TYR cc_start: 0.8518 (m-80) cc_final: 0.8285 (m-10) REVERT: a 826 LYS cc_start: 0.8821 (pttt) cc_final: 0.8377 (ptpp) REVERT: a 873 GLU cc_start: 0.7645 (OUTLIER) cc_final: 0.7336 (pm20) REVERT: a 874 ASP cc_start: 0.8119 (t0) cc_final: 0.7838 (t0) REVERT: a 878 THR cc_start: 0.8621 (OUTLIER) cc_final: 0.8329 (p) REVERT: a 879 ASP cc_start: 0.8206 (m-30) cc_final: 0.7695 (t0) REVERT: a 890 LYS cc_start: 0.8605 (mmtt) cc_final: 0.8384 (mmtt) REVERT: b 3 LYS cc_start: 0.8095 (tttp) cc_final: 0.7678 (tptt) REVERT: b 8 ASP cc_start: 0.8594 (OUTLIER) cc_final: 0.8150 (t0) REVERT: b 64 GLN cc_start: 0.8336 (OUTLIER) cc_final: 0.7977 (mt0) REVERT: b 70 ASN cc_start: 0.8644 (m-40) cc_final: 0.8400 (m-40) REVERT: b 96 GLU cc_start: 0.7742 (tt0) cc_final: 0.7500 (tt0) REVERT: c 48 LYS cc_start: 0.7969 (mtmm) cc_final: 0.7532 (mtmm) REVERT: c 70 LYS cc_start: 0.8708 (mtmt) cc_final: 0.8357 (mtmt) REVERT: c 75 ASP cc_start: 0.7626 (m-30) cc_final: 0.7261 (m-30) REVERT: c 105 GLU cc_start: 0.7636 (pm20) cc_final: 0.7099 (pm20) REVERT: c 115 ASP cc_start: 0.7837 (t0) cc_final: 0.7589 (t0) REVERT: c 136 LYS cc_start: 0.8900 (tttm) cc_final: 0.8688 (tttp) REVERT: c 172 GLU cc_start: 0.6728 (OUTLIER) cc_final: 0.6160 (mm-30) REVERT: c 173 ASP cc_start: 0.6571 (p0) cc_final: 0.6146 (p0) REVERT: c 177 ARG cc_start: 0.7949 (ptt90) cc_final: 0.7631 (ptt90) REVERT: c 180 GLN cc_start: 0.8075 (tt0) cc_final: 0.7800 (tt0) REVERT: d 20 LYS cc_start: 0.8738 (ttpp) cc_final: 0.8413 (ptpp) REVERT: d 99 LYS cc_start: 0.7549 (pttm) cc_final: 0.7179 (pttm) REVERT: d 123 LYS cc_start: 0.8307 (OUTLIER) cc_final: 0.7382 (mptt) REVERT: d 135 ASP cc_start: 0.8577 (t0) cc_final: 0.8240 (t0) REVERT: d 178 LYS cc_start: 0.8487 (tptp) cc_final: 0.8064 (mmmt) REVERT: d 187 GLU cc_start: 0.8259 (OUTLIER) cc_final: 0.7819 (pp20) REVERT: d 278 LYS cc_start: 0.9247 (tttp) cc_final: 0.8964 (ttpp) REVERT: e 44 ASN cc_start: 0.8947 (p0) cc_final: 0.8629 (p0) REVERT: e 59 GLU cc_start: 0.7701 (tp30) cc_final: 0.7086 (tp30) REVERT: e 75 LYS cc_start: 0.3107 (tptt) cc_final: 0.1934 (tptp) REVERT: e 99 LYS cc_start: 0.8810 (ptmm) cc_final: 0.8506 (pttp) REVERT: e 100 TYR cc_start: 0.7984 (m-80) cc_final: 0.7599 (m-80) REVERT: e 127 ASP cc_start: 0.7812 (t0) cc_final: 0.7453 (t0) REVERT: e 183 GLU cc_start: 0.7834 (tm-30) cc_final: 0.7484 (tm-30) REVERT: e 189 LYS cc_start: 0.8342 (OUTLIER) cc_final: 0.8051 (ptpp) REVERT: e 278 LYS cc_start: 0.8835 (ttmt) cc_final: 0.8518 (mtpp) REVERT: g 88 ASP cc_start: 0.8263 (t70) cc_final: 0.7781 (t0) REVERT: g 93 GLU cc_start: 0.7523 (pm20) cc_final: 0.6755 (pm20) REVERT: g 108 GLU cc_start: 0.7683 (pm20) cc_final: 0.7216 (pm20) REVERT: g 153 SER cc_start: 0.8335 (t) cc_final: 0.8055 (p) REVERT: g 171 ASP cc_start: 0.8030 (t0) cc_final: 0.7437 (m-30) REVERT: g 186 LYS cc_start: 0.8105 (mttp) cc_final: 0.7779 (mtpp) REVERT: g 191 MET cc_start: 0.8086 (mtm) cc_final: 0.7583 (mtm) REVERT: g 198 GLU cc_start: 0.7758 (tm-30) cc_final: 0.7380 (tm-30) REVERT: g 204 GLU cc_start: 0.7720 (mt-10) cc_final: 0.7168 (mp0) REVERT: h 46 LYS cc_start: 0.7395 (ptpp) cc_final: 0.7155 (ptpp) REVERT: h 146 MET cc_start: 0.8328 (ttm) cc_final: 0.8087 (ttm) REVERT: h 149 GLU cc_start: 0.7959 (pm20) cc_final: 0.7562 (pm20) REVERT: i 32 ASP cc_start: 0.7772 (t0) cc_final: 0.7457 (p0) REVERT: i 84 LYS cc_start: 0.8604 (ttmm) cc_final: 0.8028 (mtmt) REVERT: i 109 ASN cc_start: 0.8107 (m-40) cc_final: 0.7818 (m-40) REVERT: i 156 LEU cc_start: 0.8528 (mp) cc_final: 0.7800 (mp) REVERT: i 159 GLU cc_start: 0.7667 (pm20) cc_final: 0.7292 (pm20) REVERT: i 172 MET cc_start: 0.7767 (ptp) cc_final: 0.7432 (ptp) REVERT: i 188 GLU cc_start: 0.7997 (mt-10) cc_final: 0.7794 (mt-10) REVERT: i 193 LEU cc_start: 0.8146 (mt) cc_final: 0.7835 (mt) REVERT: i 198 GLU cc_start: 0.8171 (tm-30) cc_final: 0.7860 (tm-30) REVERT: i 226 ASP cc_start: 0.7889 (p0) cc_final: 0.7558 (p0) REVERT: i 227 GLN cc_start: 0.7781 (pm20) cc_final: 0.7501 (pm20) REVERT: i 234 ARG cc_start: 0.7162 (ptt-90) cc_final: 0.6930 (ptt-90) REVERT: i 250 GLU cc_start: 0.7689 (mm-30) cc_final: 0.7166 (mm-30) REVERT: j 23 MET cc_start: 0.8400 (mtt) cc_final: 0.8180 (mtt) REVERT: j 42 LYS cc_start: 0.9040 (pttm) cc_final: 0.8759 (pttt) REVERT: j 65 VAL cc_start: 0.8399 (OUTLIER) cc_final: 0.8023 (m) REVERT: j 190 TYR cc_start: 0.7787 (m-80) cc_final: 0.7563 (m-80) REVERT: j 221 GLN cc_start: 0.8565 (tt0) cc_final: 0.8045 (tt0) REVERT: j 250 GLU cc_start: 0.7947 (mp0) cc_final: 0.7127 (mp0) REVERT: j 267 LYS cc_start: 0.8759 (mtmm) cc_final: 0.8522 (mtmm) REVERT: j 281 LYS cc_start: 0.8245 (ttmm) cc_final: 0.7883 (mtpp) REVERT: k 30 ASP cc_start: 0.7864 (p0) cc_final: 0.7351 (p0) REVERT: k 31 ARG cc_start: 0.8509 (mtm180) cc_final: 0.8300 (mtp180) REVERT: k 53 ASN cc_start: 0.7611 (m-40) cc_final: 0.7279 (t0) REVERT: k 93 GLU cc_start: 0.7422 (pm20) cc_final: 0.6843 (pt0) REVERT: k 98 GLU cc_start: 0.7332 (tp30) cc_final: 0.7055 (tp30) REVERT: k 140 GLU cc_start: 0.7701 (tt0) cc_final: 0.7376 (tt0) REVERT: k 180 GLU cc_start: 0.7319 (mm-30) cc_final: 0.6902 (mm-30) REVERT: k 188 GLU cc_start: 0.7852 (mm-30) cc_final: 0.7077 (mm-30) REVERT: k 195 GLU cc_start: 0.7522 (mm-30) cc_final: 0.7268 (mm-30) REVERT: k 204 GLU cc_start: 0.8109 (mt-10) cc_final: 0.7740 (mt-10) REVERT: k 217 ASP cc_start: 0.7405 (p0) cc_final: 0.7169 (p0) REVERT: k 241 GLU cc_start: 0.7575 (OUTLIER) cc_final: 0.7361 (mt-10) REVERT: k 250 GLU cc_start: 0.7821 (mm-30) cc_final: 0.7451 (mm-30) REVERT: k 282 SER cc_start: 0.8605 (t) cc_final: 0.8222 (p) REVERT: l 9 VAL cc_start: 0.8758 (OUTLIER) cc_final: 0.8494 (p) REVERT: l 30 ASP cc_start: 0.7620 (t0) cc_final: 0.7220 (t0) REVERT: l 172 MET cc_start: 0.8212 (ptp) cc_final: 0.7735 (ptp) REVERT: l 192 LEU cc_start: 0.8964 (tt) cc_final: 0.8330 (tp) REVERT: l 205 PHE cc_start: 0.7541 (t80) cc_final: 0.7167 (t80) REVERT: l 266 ASN cc_start: 0.8768 (OUTLIER) cc_final: 0.8378 (p0) REVERT: m 29 SER cc_start: 0.9184 (OUTLIER) cc_final: 0.8892 (p) REVERT: m 38 MET cc_start: 0.8243 (mmm) cc_final: 0.8027 (mmt) REVERT: m 88 ASP cc_start: 0.7908 (m-30) cc_final: 0.7681 (t0) REVERT: m 111 ASP cc_start: 0.8235 (t70) cc_final: 0.8031 (t0) REVERT: m 195 GLU cc_start: 0.7423 (mm-30) cc_final: 0.7083 (mm-30) REVERT: m 252 TYR cc_start: 0.8778 (m-80) cc_final: 0.8326 (m-10) REVERT: B 9 PHE cc_start: 0.8215 (t80) cc_final: 0.7950 (t80) REVERT: B 64 GLN cc_start: 0.8774 (OUTLIER) cc_final: 0.7695 (mp10) REVERT: B 71 MET cc_start: 0.8343 (tpp) cc_final: 0.7897 (tpt) REVERT: B 130 TYR cc_start: 0.7862 (t80) cc_final: 0.7061 (t80) REVERT: C 86 SER cc_start: 0.8873 (t) cc_final: 0.8603 (t) REVERT: C 105 GLU cc_start: 0.7769 (pm20) cc_final: 0.7445 (pm20) REVERT: C 150 SER cc_start: 0.8402 (t) cc_final: 0.8137 (t) REVERT: C 172 GLU cc_start: 0.6781 (OUTLIER) cc_final: 0.6242 (mm-30) REVERT: C 193 VAL cc_start: 0.8779 (m) cc_final: 0.8547 (p) REVERT: C 194 ASP cc_start: 0.7826 (t70) cc_final: 0.7292 (p0) REVERT: D 34 ASP cc_start: 0.8389 (p0) cc_final: 0.7939 (p0) REVERT: D 119 LYS cc_start: 0.8512 (mttm) cc_final: 0.8252 (mttt) REVERT: D 123 LYS cc_start: 0.8693 (tptt) cc_final: 0.8475 (mptt) REVERT: D 135 ASP cc_start: 0.8458 (p0) cc_final: 0.8198 (p0) REVERT: D 178 LYS cc_start: 0.8301 (tptp) cc_final: 0.7965 (tptp) REVERT: D 183 GLU cc_start: 0.8636 (OUTLIER) cc_final: 0.7919 (tm-30) REVERT: D 185 GLU cc_start: 0.8108 (mm-30) cc_final: 0.7690 (mm-30) REVERT: D 191 ASP cc_start: 0.7938 (t0) cc_final: 0.7514 (t0) REVERT: D 194 SER cc_start: 0.8606 (t) cc_final: 0.8164 (t) REVERT: D 225 SER cc_start: 0.9036 (m) cc_final: 0.8488 (p) REVERT: D 260 ASP cc_start: 0.7979 (t70) cc_final: 0.7587 (t0) REVERT: D 280 ASP cc_start: 0.8477 (t0) cc_final: 0.7946 (t0) REVERT: E 75 LYS cc_start: 0.3787 (tptp) cc_final: 0.2846 (tmtt) REVERT: E 127 ASP cc_start: 0.7978 (t70) cc_final: 0.7729 (t0) REVERT: E 225 SER cc_start: 0.8326 (m) cc_final: 0.7750 (t) REVERT: E 267 GLU cc_start: 0.7592 (OUTLIER) cc_final: 0.7306 (pt0) REVERT: G 88 ASP cc_start: 0.8403 (t70) cc_final: 0.8013 (t0) REVERT: G 108 GLU cc_start: 0.7526 (pm20) cc_final: 0.7136 (pm20) REVERT: G 111 ASP cc_start: 0.7981 (t0) cc_final: 0.7751 (t70) REVERT: G 186 LYS cc_start: 0.8382 (mttp) cc_final: 0.8078 (mtpp) REVERT: G 191 MET cc_start: 0.8127 (mtm) cc_final: 0.7318 (mtm) REVERT: G 252 TYR cc_start: 0.8465 (m-80) cc_final: 0.8026 (m-10) REVERT: G 266 ASN cc_start: 0.8309 (p0) cc_final: 0.8097 (p0) REVERT: H 46 LYS cc_start: 0.7559 (ptpp) cc_final: 0.7284 (ptpp) REVERT: H 132 TYR cc_start: 0.8158 (p90) cc_final: 0.7752 (p90) REVERT: I 108 GLU cc_start: 0.6896 (pp20) cc_final: 0.6272 (pp20) REVERT: I 156 LEU cc_start: 0.8842 (mp) cc_final: 0.8586 (mt) REVERT: I 198 GLU cc_start: 0.8089 (tm-30) cc_final: 0.7787 (tm-30) REVERT: I 227 GLN cc_start: 0.7597 (pm20) cc_final: 0.7323 (pm20) REVERT: I 250 GLU cc_start: 0.7484 (mm-30) cc_final: 0.7212 (mm-30) REVERT: I 287 ASP cc_start: 0.7574 (t0) cc_final: 0.7333 (t0) REVERT: J 42 LYS cc_start: 0.9099 (pttm) cc_final: 0.8799 (pttt) REVERT: J 63 GLN cc_start: 0.7434 (mm-40) cc_final: 0.7203 (mm110) REVERT: J 65 VAL cc_start: 0.8838 (OUTLIER) cc_final: 0.8624 (m) REVERT: J 80 LYS cc_start: 0.8656 (mtmm) cc_final: 0.8386 (mtpp) REVERT: J 88 ASP cc_start: 0.8111 (t70) cc_final: 0.7703 (t0) REVERT: J 267 LYS cc_start: 0.8792 (mtmm) cc_final: 0.8555 (mtmm) REVERT: K 29 SER cc_start: 0.8627 (t) cc_final: 0.8421 (p) REVERT: K 30 ASP cc_start: 0.8006 (p0) cc_final: 0.7562 (p0) REVERT: K 137 GLU cc_start: 0.7279 (mp0) cc_final: 0.6818 (mp0) REVERT: K 140 GLU cc_start: 0.7614 (tt0) cc_final: 0.7270 (tt0) REVERT: K 168 GLU cc_start: 0.8090 (tm-30) cc_final: 0.7808 (tm-30) REVERT: K 180 GLU cc_start: 0.7340 (mm-30) cc_final: 0.7080 (mm-30) REVERT: K 250 GLU cc_start: 0.7792 (mm-30) cc_final: 0.7553 (mm-30) REVERT: K 282 SER cc_start: 0.8556 (t) cc_final: 0.8158 (p) REVERT: K 285 GLU cc_start: 0.7543 (tm-30) cc_final: 0.7053 (tp30) REVERT: K 286 GLU cc_start: 0.8099 (mm-30) cc_final: 0.7888 (mp0) REVERT: L 9 VAL cc_start: 0.8775 (OUTLIER) cc_final: 0.8518 (p) REVERT: L 30 ASP cc_start: 0.7929 (t0) cc_final: 0.7538 (t0) REVERT: L 172 MET cc_start: 0.8352 (ptp) cc_final: 0.7938 (ptp) REVERT: L 204 GLU cc_start: 0.7770 (mp0) cc_final: 0.7230 (mp0) REVERT: L 205 PHE cc_start: 0.7522 (t80) cc_final: 0.7170 (t80) REVERT: L 213 LYS cc_start: 0.8068 (ttpt) cc_final: 0.7852 (ptmm) REVERT: L 214 GLN cc_start: 0.8168 (mm-40) cc_final: 0.7631 (mm-40) REVERT: L 266 ASN cc_start: 0.8702 (OUTLIER) cc_final: 0.8174 (p0) REVERT: L 287 ASP cc_start: 0.7846 (p0) cc_final: 0.7519 (p0) REVERT: M 74 LYS cc_start: 0.8284 (mttp) cc_final: 0.7866 (mttp) REVERT: M 88 ASP cc_start: 0.8057 (m-30) cc_final: 0.7756 (m-30) REVERT: M 147 ASP cc_start: 0.7872 (t70) cc_final: 0.7556 (t70) REVERT: M 162 GLU cc_start: 0.7345 (mm-30) cc_final: 0.7054 (mp0) REVERT: M 186 LYS cc_start: 0.8757 (mtmm) cc_final: 0.8299 (mtmm) REVERT: A 164 LYS cc_start: 0.8613 (mmmt) cc_final: 0.8282 (mmmt) REVERT: A 172 ASP cc_start: 0.7651 (p0) cc_final: 0.7220 (p0) REVERT: A 225 ASP cc_start: 0.7922 (m-30) cc_final: 0.7533 (p0) REVERT: A 241 LYS cc_start: 0.8707 (mmtm) cc_final: 0.8225 (mmtm) REVERT: A 248 LYS cc_start: 0.8864 (mppt) cc_final: 0.8652 (mtmm) REVERT: A 294 HIS cc_start: 0.7636 (t70) cc_final: 0.7364 (t-90) REVERT: A 331 LYS cc_start: 0.8860 (mmmm) cc_final: 0.8515 (mmmm) REVERT: A 364 ASN cc_start: 0.8624 (OUTLIER) cc_final: 0.8229 (p0) REVERT: A 445 VAL cc_start: 0.8427 (t) cc_final: 0.8063 (p) REVERT: A 511 GLU cc_start: 0.7596 (pm20) cc_final: 0.7374 (pm20) REVERT: A 603 LYS cc_start: 0.8466 (tppt) cc_final: 0.8139 (tppt) REVERT: A 622 GLN cc_start: 0.8157 (OUTLIER) cc_final: 0.7831 (mt0) REVERT: A 642 SER cc_start: 0.8568 (t) cc_final: 0.8178 (p) REVERT: A 826 LYS cc_start: 0.8793 (pttt) cc_final: 0.8356 (ptpp) REVERT: A 841 THR cc_start: 0.9134 (OUTLIER) cc_final: 0.8460 (p) REVERT: A 862 GLU cc_start: 0.8182 (tm-30) cc_final: 0.7739 (tm-30) REVERT: A 872 ASN cc_start: 0.8459 (m-40) cc_final: 0.8236 (m-40) REVERT: A 873 GLU cc_start: 0.7702 (OUTLIER) cc_final: 0.7381 (pm20) REVERT: A 879 ASP cc_start: 0.8255 (m-30) cc_final: 0.7997 (t0) outliers start: 294 outliers final: 169 residues processed: 1594 average time/residue: 0.7189 time to fit residues: 1897.2147 Evaluate side-chains 1587 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 197 poor density : 1390 time to evaluate : 5.286 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 13 ILE Chi-restraints excluded: chain a residue 85 THR Chi-restraints excluded: chain a residue 96 ILE Chi-restraints excluded: chain a residue 154 LEU Chi-restraints excluded: chain a residue 167 ASP Chi-restraints excluded: chain a residue 168 ASN Chi-restraints excluded: chain a residue 229 LYS Chi-restraints excluded: chain a residue 364 ASN Chi-restraints excluded: chain a residue 541 SER Chi-restraints excluded: chain a residue 622 GLN Chi-restraints excluded: chain a residue 662 THR Chi-restraints excluded: chain a residue 675 LYS Chi-restraints excluded: chain a residue 702 LYS Chi-restraints excluded: chain a residue 714 THR Chi-restraints excluded: chain a residue 725 VAL Chi-restraints excluded: chain a residue 728 VAL Chi-restraints excluded: chain a residue 761 THR Chi-restraints excluded: chain a residue 841 THR Chi-restraints excluded: chain a residue 871 LYS Chi-restraints excluded: chain a residue 873 GLU Chi-restraints excluded: chain a residue 876 VAL Chi-restraints excluded: chain a residue 878 THR Chi-restraints excluded: chain a residue 888 THR Chi-restraints excluded: chain a residue 924 TYR Chi-restraints excluded: chain b residue 8 ASP Chi-restraints excluded: chain b residue 30 CYS Chi-restraints excluded: chain b residue 64 GLN Chi-restraints excluded: chain b residue 93 THR Chi-restraints excluded: chain c residue 2 ARG Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 13 ASP Chi-restraints excluded: chain c residue 39 MET Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 78 ASN Chi-restraints excluded: chain c residue 95 ASP Chi-restraints excluded: chain c residue 172 GLU Chi-restraints excluded: chain c residue 241 THR Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 52 GLU Chi-restraints excluded: chain d residue 102 GLN Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 123 LYS Chi-restraints excluded: chain d residue 187 GLU Chi-restraints excluded: chain e residue 17 SER Chi-restraints excluded: chain e residue 30 HIS Chi-restraints excluded: chain e residue 52 GLU Chi-restraints excluded: chain e residue 98 THR Chi-restraints excluded: chain e residue 105 VAL Chi-restraints excluded: chain e residue 107 LEU Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain e residue 125 ARG Chi-restraints excluded: chain e residue 130 SER Chi-restraints excluded: chain e residue 178 LYS Chi-restraints excluded: chain e residue 189 LYS Chi-restraints excluded: chain e residue 193 LYS Chi-restraints excluded: chain e residue 269 LYS Chi-restraints excluded: chain e residue 294 MET Chi-restraints excluded: chain g residue 5 LYS Chi-restraints excluded: chain g residue 50 VAL Chi-restraints excluded: chain g residue 83 VAL Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 206 VAL Chi-restraints excluded: chain h residue 1 TYR Chi-restraints excluded: chain h residue 12 ASP Chi-restraints excluded: chain h residue 36 GLU Chi-restraints excluded: chain h residue 128 CYS Chi-restraints excluded: chain i residue 17 ASN Chi-restraints excluded: chain i residue 22 LEU Chi-restraints excluded: chain i residue 34 THR Chi-restraints excluded: chain i residue 43 THR Chi-restraints excluded: chain i residue 59 LYS Chi-restraints excluded: chain i residue 91 LYS Chi-restraints excluded: chain i residue 110 THR Chi-restraints excluded: chain i residue 134 VAL Chi-restraints excluded: chain i residue 164 VAL Chi-restraints excluded: chain i residue 244 THR Chi-restraints excluded: chain i residue 296 ILE Chi-restraints excluded: chain j residue 65 VAL Chi-restraints excluded: chain j residue 146 ASN Chi-restraints excluded: chain j residue 149 THR Chi-restraints excluded: chain j residue 191 MET Chi-restraints excluded: chain j residue 206 VAL Chi-restraints excluded: chain j residue 300 VAL Chi-restraints excluded: chain j residue 301 PHE Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 132 ASN Chi-restraints excluded: chain k residue 210 LYS Chi-restraints excluded: chain k residue 241 GLU Chi-restraints excluded: chain k residue 274 MET Chi-restraints excluded: chain k residue 284 THR Chi-restraints excluded: chain k residue 300 VAL Chi-restraints excluded: chain l residue 9 VAL Chi-restraints excluded: chain l residue 22 LEU Chi-restraints excluded: chain l residue 98 GLU Chi-restraints excluded: chain l residue 145 VAL Chi-restraints excluded: chain l residue 188 GLU Chi-restraints excluded: chain l residue 245 THR Chi-restraints excluded: chain l residue 266 ASN Chi-restraints excluded: chain l residue 284 THR Chi-restraints excluded: chain l residue 300 VAL Chi-restraints excluded: chain m residue 4 LEU Chi-restraints excluded: chain m residue 13 SER Chi-restraints excluded: chain m residue 29 SER Chi-restraints excluded: chain m residue 44 VAL Chi-restraints excluded: chain m residue 138 SER Chi-restraints excluded: chain m residue 156 LEU Chi-restraints excluded: chain m residue 287 ASP Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 64 GLN Chi-restraints excluded: chain B residue 114 ILE Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain C residue 2 ARG Chi-restraints excluded: chain C residue 13 ASP Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 166 LEU Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 189 LYS Chi-restraints excluded: chain D residue 267 GLU Chi-restraints excluded: chain D residue 277 ASP Chi-restraints excluded: chain E residue 1 MET Chi-restraints excluded: chain E residue 6 LEU Chi-restraints excluded: chain E residue 55 SER Chi-restraints excluded: chain E residue 120 GLU Chi-restraints excluded: chain E residue 142 ASN Chi-restraints excluded: chain E residue 267 GLU Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 91 LYS Chi-restraints excluded: chain H residue 1 TYR Chi-restraints excluded: chain H residue 12 ASP Chi-restraints excluded: chain H residue 36 GLU Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 128 CYS Chi-restraints excluded: chain I residue 9 VAL Chi-restraints excluded: chain I residue 34 THR Chi-restraints excluded: chain I residue 43 THR Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 74 LYS Chi-restraints excluded: chain I residue 91 LYS Chi-restraints excluded: chain I residue 100 SER Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain I residue 164 VAL Chi-restraints excluded: chain I residue 212 SER Chi-restraints excluded: chain I residue 244 THR Chi-restraints excluded: chain I residue 296 ILE Chi-restraints excluded: chain J residue 65 VAL Chi-restraints excluded: chain J residue 146 ASN Chi-restraints excluded: chain J residue 149 THR Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 192 LEU Chi-restraints excluded: chain J residue 211 LEU Chi-restraints excluded: chain J residue 300 VAL Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 53 ASN Chi-restraints excluded: chain K residue 191 MET Chi-restraints excluded: chain K residue 210 LYS Chi-restraints excluded: chain K residue 260 VAL Chi-restraints excluded: chain K residue 274 MET Chi-restraints excluded: chain L residue 5 LYS Chi-restraints excluded: chain L residue 9 VAL Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain L residue 176 VAL Chi-restraints excluded: chain L residue 266 ASN Chi-restraints excluded: chain L residue 281 LYS Chi-restraints excluded: chain L residue 300 VAL Chi-restraints excluded: chain M residue 13 SER Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 300 VAL Chi-restraints excluded: chain A residue 9 SER Chi-restraints excluded: chain A residue 17 VAL Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 238 THR Chi-restraints excluded: chain A residue 364 ASN Chi-restraints excluded: chain A residue 622 GLN Chi-restraints excluded: chain A residue 629 VAL Chi-restraints excluded: chain A residue 662 THR Chi-restraints excluded: chain A residue 702 LYS Chi-restraints excluded: chain A residue 714 THR Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 841 THR Chi-restraints excluded: chain A residue 871 LYS Chi-restraints excluded: chain A residue 873 GLU Chi-restraints excluded: chain A residue 876 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 647 optimal weight: 0.9990 chunk 441 optimal weight: 9.9990 chunk 11 optimal weight: 3.9990 chunk 578 optimal weight: 0.7980 chunk 320 optimal weight: 2.9990 chunk 663 optimal weight: 3.9990 chunk 537 optimal weight: 1.9990 chunk 0 optimal weight: 8.9990 chunk 396 optimal weight: 1.9990 chunk 697 optimal weight: 4.9990 chunk 196 optimal weight: 0.6980 overall best weight: 1.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 165 GLN c 222 ASN ** d 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 92 GLN ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 48 GLN ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 146 ASN k 214 GLN k 219 ASN l 288 GLN ** B 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 288 ASN E 230 HIS ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 55 ASN I 63 GLN ** I 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 146 ASN L 288 GLN ** L 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 101 ASN ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7738 moved from start: 0.2864 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 69125 Z= 0.293 Angle : 0.599 8.185 95066 Z= 0.326 Chirality : 0.043 0.204 10887 Planarity : 0.004 0.057 11155 Dihedral : 19.557 176.777 12410 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 13.22 Ramachandran Plot: Outliers : 0.19 % Allowed : 4.50 % Favored : 95.30 % Rotamer: Outliers : 4.65 % Allowed : 23.58 % Favored : 71.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.08 % 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: -0.99 (0.09), residues: 7796 helix: 0.44 (0.10), residues: 2731 sheet: -1.03 (0.14), residues: 1340 loop : -1.32 (0.10), residues: 3725 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP e 108 HIS 0.009 0.001 HIS e 30 PHE 0.020 0.001 PHE m 205 TYR 0.027 0.002 TYR d 100 ARG 0.007 0.001 ARG D 18 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1724 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 304 poor density : 1420 time to evaluate : 5.548 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 13 ILE cc_start: 0.7472 (OUTLIER) cc_final: 0.7267 (tt) REVERT: a 85 THR cc_start: 0.8210 (OUTLIER) cc_final: 0.7896 (m) REVERT: a 164 LYS cc_start: 0.8530 (mmtm) cc_final: 0.8104 (mmmt) REVERT: a 172 ASP cc_start: 0.7842 (p0) cc_final: 0.7480 (p0) REVERT: a 225 ASP cc_start: 0.8042 (m-30) cc_final: 0.7807 (p0) REVERT: a 241 LYS cc_start: 0.8844 (mmtm) cc_final: 0.8437 (mmtm) REVERT: a 245 ARG cc_start: 0.7995 (ptt90) cc_final: 0.7733 (tmm-80) REVERT: a 248 LYS cc_start: 0.8674 (mppt) cc_final: 0.8083 (mmmt) REVERT: a 311 GLN cc_start: 0.8820 (OUTLIER) cc_final: 0.8588 (pp30) REVERT: a 511 GLU cc_start: 0.7593 (pm20) cc_final: 0.6890 (pm20) REVERT: a 514 ASP cc_start: 0.8290 (p0) cc_final: 0.6972 (p0) REVERT: a 567 LYS cc_start: 0.9302 (mmmm) cc_final: 0.9044 (mmtm) REVERT: a 568 GLN cc_start: 0.8832 (OUTLIER) cc_final: 0.8494 (mp10) REVERT: a 585 LYS cc_start: 0.8801 (ttmm) cc_final: 0.8503 (ttpp) REVERT: a 622 GLN cc_start: 0.8179 (OUTLIER) cc_final: 0.7735 (mm-40) REVERT: a 627 GLU cc_start: 0.7778 (pp20) cc_final: 0.7304 (pp20) REVERT: a 631 GLN cc_start: 0.8391 (tp40) cc_final: 0.7845 (mm-40) REVERT: a 642 SER cc_start: 0.8675 (t) cc_final: 0.8245 (p) REVERT: a 675 LYS cc_start: 0.9085 (OUTLIER) cc_final: 0.8801 (mmmm) REVERT: a 772 TYR cc_start: 0.8544 (m-80) cc_final: 0.8308 (m-10) REVERT: a 826 LYS cc_start: 0.8892 (pttt) cc_final: 0.8442 (ptpp) REVERT: a 873 GLU cc_start: 0.7648 (OUTLIER) cc_final: 0.7208 (pm20) REVERT: a 874 ASP cc_start: 0.8161 (OUTLIER) cc_final: 0.7841 (t0) REVERT: a 878 THR cc_start: 0.8623 (OUTLIER) cc_final: 0.8333 (p) REVERT: a 879 ASP cc_start: 0.8213 (m-30) cc_final: 0.7715 (t0) REVERT: a 890 LYS cc_start: 0.8600 (mmtt) cc_final: 0.8381 (mmtt) REVERT: b 3 LYS cc_start: 0.8144 (tttp) cc_final: 0.7778 (tptt) REVERT: b 8 ASP cc_start: 0.8564 (OUTLIER) cc_final: 0.8273 (t0) REVERT: b 9 PHE cc_start: 0.7909 (t80) cc_final: 0.7596 (t80) REVERT: b 45 ASP cc_start: 0.8326 (t0) cc_final: 0.8076 (t0) REVERT: b 64 GLN cc_start: 0.8373 (OUTLIER) cc_final: 0.8165 (mt0) REVERT: b 70 ASN cc_start: 0.8665 (m-40) cc_final: 0.8410 (m-40) REVERT: b 96 GLU cc_start: 0.7740 (tt0) cc_final: 0.7493 (tt0) REVERT: c 48 LYS cc_start: 0.7946 (mtmm) cc_final: 0.7642 (mtmm) REVERT: c 70 LYS cc_start: 0.8702 (mtmt) cc_final: 0.8353 (mtmt) REVERT: c 75 ASP cc_start: 0.7570 (m-30) cc_final: 0.7233 (m-30) REVERT: c 105 GLU cc_start: 0.7644 (pm20) cc_final: 0.7422 (pm20) REVERT: c 115 ASP cc_start: 0.7851 (t0) cc_final: 0.7595 (t0) REVERT: c 136 LYS cc_start: 0.8904 (tttm) cc_final: 0.8688 (tttp) REVERT: c 172 GLU cc_start: 0.6809 (OUTLIER) cc_final: 0.6220 (mm-30) REVERT: c 177 ARG cc_start: 0.8039 (ptt90) cc_final: 0.7577 (ptt90) REVERT: c 180 GLN cc_start: 0.7949 (tt0) cc_final: 0.7738 (tt0) REVERT: d 20 LYS cc_start: 0.8752 (ttpp) cc_final: 0.8444 (ptpp) REVERT: d 123 LYS cc_start: 0.8397 (OUTLIER) cc_final: 0.7694 (mmmt) REVERT: d 135 ASP cc_start: 0.8590 (t0) cc_final: 0.8262 (t0) REVERT: d 154 LYS cc_start: 0.8130 (ptpp) cc_final: 0.7602 (ptpp) REVERT: d 178 LYS cc_start: 0.8494 (tptp) cc_final: 0.8058 (mmmt) REVERT: d 182 LEU cc_start: 0.8944 (mm) cc_final: 0.8672 (mm) REVERT: d 187 GLU cc_start: 0.8266 (OUTLIER) cc_final: 0.8023 (pp20) REVERT: d 240 PHE cc_start: 0.6576 (m-10) cc_final: 0.6332 (m-10) REVERT: d 244 ASP cc_start: 0.7540 (p0) cc_final: 0.7187 (p0) REVERT: d 278 LYS cc_start: 0.9250 (tttp) cc_final: 0.8952 (ttpp) REVERT: e 44 ASN cc_start: 0.8949 (p0) cc_final: 0.8618 (p0) REVERT: e 59 GLU cc_start: 0.7845 (tp30) cc_final: 0.7236 (tp30) REVERT: e 75 LYS cc_start: 0.3058 (tptt) cc_final: 0.1799 (tptm) REVERT: e 99 LYS cc_start: 0.8821 (ptmm) cc_final: 0.8549 (pttp) REVERT: e 100 TYR cc_start: 0.7921 (m-80) cc_final: 0.7578 (m-80) REVERT: e 127 ASP cc_start: 0.7871 (t0) cc_final: 0.7475 (t0) REVERT: e 183 GLU cc_start: 0.7817 (tm-30) cc_final: 0.7428 (tm-30) REVERT: e 189 LYS cc_start: 0.8389 (OUTLIER) cc_final: 0.8086 (ptpp) REVERT: e 278 LYS cc_start: 0.8882 (ttmt) cc_final: 0.8574 (mtpp) REVERT: g 15 LYS cc_start: 0.8186 (mmtp) cc_final: 0.7971 (mmmt) REVERT: g 88 ASP cc_start: 0.8292 (t70) cc_final: 0.7923 (t0) REVERT: g 108 GLU cc_start: 0.7773 (OUTLIER) cc_final: 0.7256 (pm20) REVERT: g 140 GLU cc_start: 0.7534 (tp30) cc_final: 0.7121 (tp30) REVERT: g 153 SER cc_start: 0.8354 (t) cc_final: 0.8075 (p) REVERT: g 168 GLU cc_start: 0.7514 (tt0) cc_final: 0.7183 (tt0) REVERT: g 171 ASP cc_start: 0.8082 (t0) cc_final: 0.7514 (m-30) REVERT: g 186 LYS cc_start: 0.8105 (mttp) cc_final: 0.7764 (mtpp) REVERT: g 191 MET cc_start: 0.8066 (mtm) cc_final: 0.7484 (mtm) REVERT: g 198 GLU cc_start: 0.7722 (tm-30) cc_final: 0.7282 (tm-30) REVERT: g 204 GLU cc_start: 0.7739 (mt-10) cc_final: 0.7195 (mp0) REVERT: h 46 LYS cc_start: 0.7467 (ptpp) cc_final: 0.7201 (ptpp) REVERT: h 90 TYR cc_start: 0.7783 (m-80) cc_final: 0.7531 (m-80) REVERT: h 146 MET cc_start: 0.8400 (ttm) cc_final: 0.8175 (ttm) REVERT: h 149 GLU cc_start: 0.7953 (pm20) cc_final: 0.7556 (pm20) REVERT: i 58 ASP cc_start: 0.8719 (p0) cc_final: 0.8395 (p0) REVERT: i 84 LYS cc_start: 0.8624 (ttmm) cc_final: 0.8140 (mtmt) REVERT: i 109 ASN cc_start: 0.8090 (m-40) cc_final: 0.7780 (m-40) REVERT: i 111 ASP cc_start: 0.8488 (t0) cc_final: 0.8231 (t0) REVERT: i 156 LEU cc_start: 0.8504 (mp) cc_final: 0.7763 (mp) REVERT: i 159 GLU cc_start: 0.7671 (pm20) cc_final: 0.6959 (pm20) REVERT: i 161 ASP cc_start: 0.7779 (m-30) cc_final: 0.7393 (m-30) REVERT: i 172 MET cc_start: 0.7747 (ptp) cc_final: 0.7462 (ptp) REVERT: i 188 GLU cc_start: 0.7983 (mt-10) cc_final: 0.7741 (mt-10) REVERT: i 193 LEU cc_start: 0.8159 (mt) cc_final: 0.7894 (mt) REVERT: i 198 GLU cc_start: 0.8177 (tm-30) cc_final: 0.7878 (tm-30) REVERT: i 226 ASP cc_start: 0.7843 (p0) cc_final: 0.7512 (p0) REVERT: i 250 GLU cc_start: 0.7663 (mm-30) cc_final: 0.7115 (mm-30) REVERT: j 23 MET cc_start: 0.8494 (mtt) cc_final: 0.8224 (mtt) REVERT: j 42 LYS cc_start: 0.9081 (pttm) cc_final: 0.8779 (pttt) REVERT: j 65 VAL cc_start: 0.8405 (OUTLIER) cc_final: 0.8048 (m) REVERT: j 221 GLN cc_start: 0.8574 (tt0) cc_final: 0.8034 (tt0) REVERT: j 250 GLU cc_start: 0.7956 (mp0) cc_final: 0.7110 (mp0) REVERT: j 267 LYS cc_start: 0.8776 (mtmm) cc_final: 0.8511 (mtmm) REVERT: j 281 LYS cc_start: 0.8206 (ttmm) cc_final: 0.7920 (mtpp) REVERT: k 31 ARG cc_start: 0.8453 (mtm180) cc_final: 0.8144 (mtm-85) REVERT: k 53 ASN cc_start: 0.7817 (m-40) cc_final: 0.7547 (t0) REVERT: k 93 GLU cc_start: 0.7408 (pm20) cc_final: 0.7110 (pm20) REVERT: k 98 GLU cc_start: 0.7345 (tp30) cc_final: 0.7058 (tp30) REVERT: k 140 GLU cc_start: 0.7694 (tt0) cc_final: 0.7286 (tt0) REVERT: k 195 GLU cc_start: 0.7482 (mm-30) cc_final: 0.7072 (mm-30) REVERT: k 207 GLU cc_start: 0.7490 (tm-30) cc_final: 0.7076 (tm-30) REVERT: k 217 ASP cc_start: 0.7403 (p0) cc_final: 0.7141 (p0) REVERT: k 224 MET cc_start: 0.8745 (mtm) cc_final: 0.8435 (mtp) REVERT: k 226 ASP cc_start: 0.7771 (p0) cc_final: 0.7539 (p0) REVERT: k 250 GLU cc_start: 0.7814 (mm-30) cc_final: 0.7507 (mm-30) REVERT: k 282 SER cc_start: 0.8646 (t) cc_final: 0.8282 (p) REVERT: k 285 GLU cc_start: 0.7268 (tm-30) cc_final: 0.7033 (tp30) REVERT: l 9 VAL cc_start: 0.8765 (OUTLIER) cc_final: 0.8516 (p) REVERT: l 30 ASP cc_start: 0.7669 (t0) cc_final: 0.7240 (t0) REVERT: l 140 GLU cc_start: 0.7487 (tt0) cc_final: 0.7272 (tt0) REVERT: l 172 MET cc_start: 0.8212 (ptp) cc_final: 0.7787 (ptp) REVERT: l 205 PHE cc_start: 0.7585 (t80) cc_final: 0.7269 (t80) REVERT: l 266 ASN cc_start: 0.8838 (OUTLIER) cc_final: 0.8503 (p0) REVERT: l 285 GLU cc_start: 0.8078 (tp30) cc_final: 0.7858 (tp30) REVERT: m 29 SER cc_start: 0.9187 (OUTLIER) cc_final: 0.8907 (p) REVERT: m 88 ASP cc_start: 0.7932 (m-30) cc_final: 0.7704 (t0) REVERT: m 111 ASP cc_start: 0.8280 (t70) cc_final: 0.8017 (t0) REVERT: m 195 GLU cc_start: 0.7414 (mm-30) cc_final: 0.7026 (mm-30) REVERT: m 252 TYR cc_start: 0.8788 (m-80) cc_final: 0.8340 (m-10) REVERT: m 281 LYS cc_start: 0.8217 (ptmm) cc_final: 0.7960 (ptmm) REVERT: B 3 LYS cc_start: 0.8457 (tttm) cc_final: 0.8234 (tptp) REVERT: B 4 GLU cc_start: 0.7481 (pt0) cc_final: 0.7280 (pm20) REVERT: B 64 GLN cc_start: 0.8750 (OUTLIER) cc_final: 0.7690 (mp10) REVERT: B 71 MET cc_start: 0.8352 (tpp) cc_final: 0.7940 (tpt) REVERT: B 130 TYR cc_start: 0.7910 (t80) cc_final: 0.7156 (t80) REVERT: C 48 LYS cc_start: 0.8312 (mtmm) cc_final: 0.7983 (mtmm) REVERT: C 86 SER cc_start: 0.8870 (t) cc_final: 0.8619 (t) REVERT: C 150 SER cc_start: 0.8442 (t) cc_final: 0.8140 (t) REVERT: C 172 GLU cc_start: 0.6916 (OUTLIER) cc_final: 0.6322 (mm-30) REVERT: C 180 GLN cc_start: 0.8144 (tt0) cc_final: 0.7781 (tt0) REVERT: C 187 LYS cc_start: 0.8880 (ttmm) cc_final: 0.8603 (ttpp) REVERT: C 193 VAL cc_start: 0.8892 (m) cc_final: 0.8626 (p) REVERT: D 34 ASP cc_start: 0.8429 (p0) cc_final: 0.7940 (p0) REVERT: D 101 MET cc_start: 0.8688 (tpt) cc_final: 0.8427 (tpp) REVERT: D 110 ASP cc_start: 0.7852 (t0) cc_final: 0.7076 (p0) REVERT: D 119 LYS cc_start: 0.8530 (mttm) cc_final: 0.8301 (mttt) REVERT: D 123 LYS cc_start: 0.8758 (tptt) cc_final: 0.8502 (mptt) REVERT: D 124 MET cc_start: 0.8108 (mtt) cc_final: 0.7903 (mtp) REVERT: D 135 ASP cc_start: 0.8493 (p0) cc_final: 0.8257 (p0) REVERT: D 178 LYS cc_start: 0.8244 (tptp) cc_final: 0.7928 (tptp) REVERT: D 183 GLU cc_start: 0.8651 (OUTLIER) cc_final: 0.7889 (tm-30) REVERT: D 185 GLU cc_start: 0.8079 (mm-30) cc_final: 0.7661 (mm-30) REVERT: D 191 ASP cc_start: 0.7867 (t0) cc_final: 0.7412 (t0) REVERT: D 194 SER cc_start: 0.8463 (t) cc_final: 0.8011 (t) REVERT: D 225 SER cc_start: 0.9037 (m) cc_final: 0.8494 (p) REVERT: D 260 ASP cc_start: 0.7984 (t70) cc_final: 0.7644 (t0) REVERT: D 280 ASP cc_start: 0.8403 (t0) cc_final: 0.7982 (t0) REVERT: E 24 LYS cc_start: 0.8361 (ttmm) cc_final: 0.8154 (tppp) REVERT: E 40 VAL cc_start: 0.7441 (OUTLIER) cc_final: 0.7184 (p) REVERT: E 75 LYS cc_start: 0.3890 (tptp) cc_final: 0.2869 (tmtt) REVERT: E 87 ILE cc_start: 0.6869 (mm) cc_final: 0.6657 (mm) REVERT: E 127 ASP cc_start: 0.7981 (t70) cc_final: 0.7717 (t0) REVERT: E 139 ASP cc_start: 0.7817 (t0) cc_final: 0.7479 (t0) REVERT: E 225 SER cc_start: 0.8337 (m) cc_final: 0.7692 (t) REVERT: E 267 GLU cc_start: 0.7618 (OUTLIER) cc_final: 0.7338 (pt0) REVERT: G 88 ASP cc_start: 0.8383 (t70) cc_final: 0.8008 (t0) REVERT: G 108 GLU cc_start: 0.7521 (pm20) cc_final: 0.6986 (pm20) REVERT: G 111 ASP cc_start: 0.7962 (t0) cc_final: 0.7747 (t70) REVERT: G 186 LYS cc_start: 0.8387 (mttp) cc_final: 0.8071 (mtpp) REVERT: G 191 MET cc_start: 0.8225 (mtm) cc_final: 0.7674 (mtm) REVERT: G 211 LEU cc_start: 0.7992 (OUTLIER) cc_final: 0.7744 (mt) REVERT: G 252 TYR cc_start: 0.8499 (m-80) cc_final: 0.7994 (m-10) REVERT: G 266 ASN cc_start: 0.8312 (p0) cc_final: 0.8074 (p0) REVERT: H 46 LYS cc_start: 0.7603 (ptpp) cc_final: 0.7312 (ptpp) REVERT: H 102 ILE cc_start: 0.8605 (mm) cc_final: 0.8382 (mm) REVERT: H 132 TYR cc_start: 0.8182 (p90) cc_final: 0.7763 (p90) REVERT: I 53 ASN cc_start: 0.8664 (p0) cc_final: 0.8451 (p0) REVERT: I 108 GLU cc_start: 0.6988 (pp20) cc_final: 0.6475 (pp20) REVERT: I 156 LEU cc_start: 0.8804 (mp) cc_final: 0.8556 (mt) REVERT: I 198 GLU cc_start: 0.8082 (tm-30) cc_final: 0.7762 (tm-30) REVERT: I 227 GLN cc_start: 0.7598 (pm20) cc_final: 0.7294 (pm20) REVERT: I 250 GLU cc_start: 0.7491 (mm-30) cc_final: 0.7220 (mm-30) REVERT: J 42 LYS cc_start: 0.9124 (pttm) cc_final: 0.8819 (pttt) REVERT: J 63 GLN cc_start: 0.7527 (mm-40) cc_final: 0.7312 (mm110) REVERT: J 80 LYS cc_start: 0.8648 (mtmm) cc_final: 0.8330 (mtpp) REVERT: J 88 ASP cc_start: 0.8118 (t70) cc_final: 0.7724 (t0) REVERT: J 250 GLU cc_start: 0.8086 (mp0) cc_final: 0.7786 (mp0) REVERT: J 267 LYS cc_start: 0.8790 (mtmm) cc_final: 0.8564 (mtmm) REVERT: K 30 ASP cc_start: 0.8065 (p0) cc_final: 0.7676 (p0) REVERT: K 80 LYS cc_start: 0.8175 (mmmm) cc_final: 0.7883 (mmmm) REVERT: K 98 GLU cc_start: 0.7433 (tp30) cc_final: 0.7231 (tp30) REVERT: K 137 GLU cc_start: 0.7297 (mp0) cc_final: 0.6808 (mp0) REVERT: K 140 GLU cc_start: 0.7623 (tt0) cc_final: 0.7250 (tt0) REVERT: K 168 GLU cc_start: 0.8041 (tm-30) cc_final: 0.7737 (tm-30) REVERT: K 188 GLU cc_start: 0.7829 (mm-30) cc_final: 0.7199 (mm-30) REVERT: K 282 SER cc_start: 0.8595 (t) cc_final: 0.8190 (p) REVERT: L 9 VAL cc_start: 0.8807 (OUTLIER) cc_final: 0.8593 (p) REVERT: L 109 ASN cc_start: 0.8479 (t0) cc_final: 0.8134 (m-40) REVERT: L 172 MET cc_start: 0.8329 (ptp) cc_final: 0.7944 (ptp) REVERT: L 204 GLU cc_start: 0.7781 (mp0) cc_final: 0.7512 (mp0) REVERT: L 205 PHE cc_start: 0.7635 (t80) cc_final: 0.7276 (t80) REVERT: L 213 LYS cc_start: 0.8065 (ttpt) cc_final: 0.7816 (ptmm) REVERT: L 241 GLU cc_start: 0.7821 (pm20) cc_final: 0.7530 (pm20) REVERT: L 266 ASN cc_start: 0.8224 (OUTLIER) cc_final: 0.7965 (p0) REVERT: L 286 GLU cc_start: 0.7830 (mp0) cc_final: 0.7576 (mp0) REVERT: M 88 ASP cc_start: 0.8087 (m-30) cc_final: 0.7581 (t0) REVERT: M 147 ASP cc_start: 0.7883 (t70) cc_final: 0.7581 (t70) REVERT: M 186 LYS cc_start: 0.8726 (mtmm) cc_final: 0.8302 (mtmm) REVERT: M 198 GLU cc_start: 0.7569 (tm-30) cc_final: 0.7356 (pp20) REVERT: A 164 LYS cc_start: 0.8588 (mmmt) cc_final: 0.8183 (mmmt) REVERT: A 172 ASP cc_start: 0.7695 (p0) cc_final: 0.7303 (p0) REVERT: A 225 ASP cc_start: 0.7931 (m-30) cc_final: 0.7563 (p0) REVERT: A 241 LYS cc_start: 0.8750 (mmtm) cc_final: 0.8342 (mmtm) REVERT: A 248 LYS cc_start: 0.8895 (mppt) cc_final: 0.8661 (mtmm) REVERT: A 294 HIS cc_start: 0.7789 (t70) cc_final: 0.7563 (t-90) REVERT: A 311 GLN cc_start: 0.8891 (OUTLIER) cc_final: 0.8630 (pp30) REVERT: A 322 LYS cc_start: 0.8766 (mtmm) cc_final: 0.8563 (mtmm) REVERT: A 331 LYS cc_start: 0.8872 (mmmm) cc_final: 0.8556 (mmmm) REVERT: A 364 ASN cc_start: 0.8601 (OUTLIER) cc_final: 0.8208 (p0) REVERT: A 445 VAL cc_start: 0.8547 (t) cc_final: 0.8210 (p) REVERT: A 491 LYS cc_start: 0.8010 (mmmt) cc_final: 0.7773 (tppt) REVERT: A 568 GLN cc_start: 0.8678 (OUTLIER) cc_final: 0.8278 (mp10) REVERT: A 603 LYS cc_start: 0.8509 (tppt) cc_final: 0.8242 (tppt) REVERT: A 622 GLN cc_start: 0.8190 (OUTLIER) cc_final: 0.7897 (mt0) REVERT: A 642 SER cc_start: 0.8591 (t) cc_final: 0.8172 (p) REVERT: A 664 GLU cc_start: 0.7908 (pp20) cc_final: 0.7372 (tm-30) REVERT: A 711 ASP cc_start: 0.7376 (t0) cc_final: 0.7061 (t0) REVERT: A 826 LYS cc_start: 0.8830 (pttt) cc_final: 0.8336 (ptpp) REVERT: A 862 GLU cc_start: 0.8280 (tm-30) cc_final: 0.7808 (tm-30) REVERT: A 872 ASN cc_start: 0.8467 (m-40) cc_final: 0.8217 (m-40) REVERT: A 873 GLU cc_start: 0.7656 (OUTLIER) cc_final: 0.7237 (pm20) REVERT: A 878 THR cc_start: 0.8689 (OUTLIER) cc_final: 0.8420 (p) REVERT: A 879 ASP cc_start: 0.8280 (m-30) cc_final: 0.7989 (t0) outliers start: 304 outliers final: 189 residues processed: 1616 average time/residue: 0.7043 time to fit residues: 1858.5930 Evaluate side-chains 1609 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 223 poor density : 1386 time to evaluate : 5.600 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 8 PHE Chi-restraints excluded: chain a residue 13 ILE Chi-restraints excluded: chain a residue 85 THR Chi-restraints excluded: chain a residue 154 LEU Chi-restraints excluded: chain a residue 167 ASP Chi-restraints excluded: chain a residue 168 ASN Chi-restraints excluded: chain a residue 229 LYS Chi-restraints excluded: chain a residue 287 LEU Chi-restraints excluded: chain a residue 311 GLN Chi-restraints excluded: chain a residue 541 SER Chi-restraints excluded: chain a residue 568 GLN Chi-restraints excluded: chain a residue 622 GLN Chi-restraints excluded: chain a residue 662 THR Chi-restraints excluded: chain a residue 675 LYS Chi-restraints excluded: chain a residue 702 LYS Chi-restraints excluded: chain a residue 714 THR Chi-restraints excluded: chain a residue 725 VAL Chi-restraints excluded: chain a residue 728 VAL Chi-restraints excluded: chain a residue 745 ARG Chi-restraints excluded: chain a residue 761 THR Chi-restraints excluded: chain a residue 841 THR Chi-restraints excluded: chain a residue 871 LYS Chi-restraints excluded: chain a residue 873 GLU Chi-restraints excluded: chain a residue 874 ASP Chi-restraints excluded: chain a residue 876 VAL Chi-restraints excluded: chain a residue 878 THR Chi-restraints excluded: chain a residue 888 THR Chi-restraints excluded: chain b residue 8 ASP Chi-restraints excluded: chain b residue 30 CYS Chi-restraints excluded: chain b residue 35 LYS Chi-restraints excluded: chain b residue 64 GLN Chi-restraints excluded: chain b residue 93 THR Chi-restraints excluded: chain b residue 153 THR Chi-restraints excluded: chain c residue 2 ARG Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 13 ASP Chi-restraints excluded: chain c residue 39 MET Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 69 THR Chi-restraints excluded: chain c residue 172 GLU Chi-restraints excluded: chain c residue 182 MET Chi-restraints excluded: chain c residue 241 THR Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 52 GLU Chi-restraints excluded: chain d residue 102 GLN Chi-restraints excluded: chain d residue 111 GLU Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 123 LYS Chi-restraints excluded: chain d residue 187 GLU Chi-restraints excluded: chain d residue 212 ILE Chi-restraints excluded: chain e residue 5 ILE Chi-restraints excluded: chain e residue 17 SER Chi-restraints excluded: chain e residue 30 HIS Chi-restraints excluded: chain e residue 52 GLU Chi-restraints excluded: chain e residue 98 THR Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain e residue 130 SER Chi-restraints excluded: chain e residue 169 GLU Chi-restraints excluded: chain e residue 178 LYS Chi-restraints excluded: chain e residue 189 LYS Chi-restraints excluded: chain e residue 269 LYS Chi-restraints excluded: chain e residue 294 MET Chi-restraints excluded: chain g residue 5 LYS Chi-restraints excluded: chain g residue 50 VAL Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 83 VAL Chi-restraints excluded: chain g residue 108 GLU Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 164 VAL Chi-restraints excluded: chain g residue 206 VAL Chi-restraints excluded: chain h residue 1 TYR Chi-restraints excluded: chain h residue 12 ASP Chi-restraints excluded: chain h residue 36 GLU Chi-restraints excluded: chain i residue 17 ASN Chi-restraints excluded: chain i residue 22 LEU Chi-restraints excluded: chain i residue 34 THR Chi-restraints excluded: chain i residue 43 THR Chi-restraints excluded: chain i residue 50 VAL Chi-restraints excluded: chain i residue 59 LYS Chi-restraints excluded: chain i residue 91 LYS Chi-restraints excluded: chain i residue 110 THR Chi-restraints excluded: chain i residue 134 VAL Chi-restraints excluded: chain i residue 164 VAL Chi-restraints excluded: chain i residue 244 THR Chi-restraints excluded: chain i residue 296 ILE Chi-restraints excluded: chain j residue 65 VAL Chi-restraints excluded: chain j residue 129 LEU Chi-restraints excluded: chain j residue 146 ASN Chi-restraints excluded: chain j residue 149 THR Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 191 MET Chi-restraints excluded: chain j residue 206 VAL Chi-restraints excluded: chain j residue 300 VAL Chi-restraints excluded: chain k residue 44 VAL Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 132 ASN Chi-restraints excluded: chain k residue 199 VAL Chi-restraints excluded: chain k residue 210 LYS Chi-restraints excluded: chain k residue 214 GLN Chi-restraints excluded: chain k residue 219 ASN Chi-restraints excluded: chain k residue 260 VAL Chi-restraints excluded: chain k residue 274 MET Chi-restraints excluded: chain k residue 300 VAL Chi-restraints excluded: chain l residue 5 LYS Chi-restraints excluded: chain l residue 9 VAL Chi-restraints excluded: chain l residue 22 LEU Chi-restraints excluded: chain l residue 98 GLU Chi-restraints excluded: chain l residue 100 SER Chi-restraints excluded: chain l residue 145 VAL Chi-restraints excluded: chain l residue 188 GLU Chi-restraints excluded: chain l residue 245 THR Chi-restraints excluded: chain l residue 266 ASN Chi-restraints excluded: chain l residue 284 THR Chi-restraints excluded: chain l residue 300 VAL Chi-restraints excluded: chain m residue 4 LEU Chi-restraints excluded: chain m residue 13 SER Chi-restraints excluded: chain m residue 29 SER Chi-restraints excluded: chain m residue 44 VAL Chi-restraints excluded: chain m residue 91 LYS Chi-restraints excluded: chain m residue 138 SER Chi-restraints excluded: chain m residue 156 LEU Chi-restraints excluded: chain m residue 287 ASP Chi-restraints excluded: chain m residue 296 ILE Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 64 GLN Chi-restraints excluded: chain B residue 114 ILE Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain C residue 2 ARG Chi-restraints excluded: chain C residue 13 ASP Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 166 LEU Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 189 LYS Chi-restraints excluded: chain D residue 267 GLU Chi-restraints excluded: chain E residue 1 MET Chi-restraints excluded: chain E residue 6 LEU Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain E residue 55 SER Chi-restraints excluded: chain E residue 120 GLU Chi-restraints excluded: chain E residue 142 ASN Chi-restraints excluded: chain E residue 267 GLU Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 91 LYS Chi-restraints excluded: chain G residue 172 MET Chi-restraints excluded: chain G residue 211 LEU Chi-restraints excluded: chain G residue 296 ILE Chi-restraints excluded: chain H residue 1 TYR Chi-restraints excluded: chain H residue 12 ASP Chi-restraints excluded: chain H residue 36 GLU Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain I residue 9 VAL Chi-restraints excluded: chain I residue 13 SER Chi-restraints excluded: chain I residue 22 LEU Chi-restraints excluded: chain I residue 34 THR Chi-restraints excluded: chain I residue 43 THR Chi-restraints excluded: chain I residue 50 VAL Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 74 LYS Chi-restraints excluded: chain I residue 91 LYS Chi-restraints excluded: chain I residue 94 LEU Chi-restraints excluded: chain I residue 100 SER Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain I residue 164 VAL Chi-restraints excluded: chain I residue 244 THR Chi-restraints excluded: chain I residue 296 ILE Chi-restraints excluded: chain J residue 146 ASN Chi-restraints excluded: chain J residue 149 THR Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 211 LEU Chi-restraints excluded: chain J residue 300 VAL Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 53 ASN Chi-restraints excluded: chain K residue 191 MET Chi-restraints excluded: chain K residue 210 LYS Chi-restraints excluded: chain K residue 260 VAL Chi-restraints excluded: chain K residue 274 MET Chi-restraints excluded: chain L residue 9 VAL Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 29 SER Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain L residue 176 VAL Chi-restraints excluded: chain L residue 188 GLU Chi-restraints excluded: chain L residue 266 ASN Chi-restraints excluded: chain L residue 300 VAL Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 91 LYS Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 287 ASP Chi-restraints excluded: chain M residue 296 ILE Chi-restraints excluded: chain M residue 300 VAL Chi-restraints excluded: chain A residue 9 SER Chi-restraints excluded: chain A residue 17 VAL Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 238 THR Chi-restraints excluded: chain A residue 268 ILE Chi-restraints excluded: chain A residue 287 LEU Chi-restraints excluded: chain A residue 311 GLN Chi-restraints excluded: chain A residue 364 ASN Chi-restraints excluded: chain A residue 568 GLN Chi-restraints excluded: chain A residue 622 GLN Chi-restraints excluded: chain A residue 629 VAL Chi-restraints excluded: chain A residue 662 THR Chi-restraints excluded: chain A residue 702 LYS Chi-restraints excluded: chain A residue 714 THR Chi-restraints excluded: chain A residue 725 VAL Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 871 LYS Chi-restraints excluded: chain A residue 873 GLU Chi-restraints excluded: chain A residue 876 VAL Chi-restraints excluded: chain A residue 878 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 261 optimal weight: 6.9990 chunk 699 optimal weight: 4.9990 chunk 153 optimal weight: 0.7980 chunk 456 optimal weight: 1.9990 chunk 191 optimal weight: 0.0170 chunk 777 optimal weight: 0.8980 chunk 645 optimal weight: 3.9990 chunk 360 optimal weight: 1.9990 chunk 64 optimal weight: 6.9990 chunk 257 optimal weight: 0.2980 chunk 408 optimal weight: 0.9980 overall best weight: 0.6018 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 460 ASN a 901 GLN ** d 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 150 ASN B e 30 HIS ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 29 ASN i 48 GLN ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 146 ASN ** B 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 197 HIS ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 29 ASN I 55 ASN ** I 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 219 ASN L 17 ASN L 214 GLN ** L 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 221 GLN ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 460 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7707 moved from start: 0.2955 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 69125 Z= 0.206 Angle : 0.584 9.328 95066 Z= 0.315 Chirality : 0.042 0.211 10887 Planarity : 0.004 0.065 11155 Dihedral : 19.522 177.146 12409 Min Nonbonded Distance : 2.101 Molprobity Statistics. All-atom Clashscore : 12.90 Ramachandran Plot: Outliers : 0.18 % Allowed : 4.44 % Favored : 95.38 % Rotamer: Outliers : 4.00 % Allowed : 24.56 % Favored : 71.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.08 % 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: -0.89 (0.09), residues: 7796 helix: 0.58 (0.10), residues: 2732 sheet: -1.02 (0.14), residues: 1342 loop : -1.27 (0.10), residues: 3722 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP e 108 HIS 0.005 0.001 HIS e 30 PHE 0.021 0.001 PHE C 4 TYR 0.028 0.001 TYR A 772 ARG 0.007 0.001 ARG D 18 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1681 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 261 poor density : 1420 time to evaluate : 5.495 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 13 ILE cc_start: 0.7370 (OUTLIER) cc_final: 0.7154 (tt) REVERT: a 164 LYS cc_start: 0.8524 (mmtm) cc_final: 0.8091 (mmmt) REVERT: a 172 ASP cc_start: 0.7812 (p0) cc_final: 0.7435 (p0) REVERT: a 225 ASP cc_start: 0.8025 (m-30) cc_final: 0.7790 (p0) REVERT: a 241 LYS cc_start: 0.8814 (mmtm) cc_final: 0.8416 (mmtm) REVERT: a 245 ARG cc_start: 0.7991 (ptt90) cc_final: 0.7728 (tmm-80) REVERT: a 248 LYS cc_start: 0.8686 (mppt) cc_final: 0.8079 (mmmt) REVERT: a 311 GLN cc_start: 0.8796 (OUTLIER) cc_final: 0.8580 (pp30) REVERT: a 357 MET cc_start: 0.8919 (mmm) cc_final: 0.8606 (mmm) REVERT: a 363 ASP cc_start: 0.8265 (p0) cc_final: 0.7988 (p0) REVERT: a 364 ASN cc_start: 0.8566 (OUTLIER) cc_final: 0.8119 (p0) REVERT: a 511 GLU cc_start: 0.7574 (pm20) cc_final: 0.6817 (pm20) REVERT: a 514 ASP cc_start: 0.8280 (p0) cc_final: 0.6988 (p0) REVERT: a 567 LYS cc_start: 0.9290 (mmmm) cc_final: 0.9022 (mmtm) REVERT: a 568 GLN cc_start: 0.8821 (OUTLIER) cc_final: 0.8470 (mp10) REVERT: a 572 LYS cc_start: 0.9051 (mmtt) cc_final: 0.8790 (mmmm) REVERT: a 585 LYS cc_start: 0.8810 (ttmm) cc_final: 0.8494 (ttpp) REVERT: a 622 GLN cc_start: 0.8143 (OUTLIER) cc_final: 0.7547 (mm-40) REVERT: a 627 GLU cc_start: 0.7779 (pp20) cc_final: 0.7276 (pp20) REVERT: a 631 GLN cc_start: 0.8376 (tp40) cc_final: 0.7894 (mm-40) REVERT: a 642 SER cc_start: 0.8642 (t) cc_final: 0.8199 (p) REVERT: a 675 LYS cc_start: 0.9057 (OUTLIER) cc_final: 0.8794 (mmmm) REVERT: a 731 ASP cc_start: 0.7893 (t70) cc_final: 0.7608 (t0) REVERT: a 826 LYS cc_start: 0.8859 (pttt) cc_final: 0.8421 (ptpp) REVERT: a 873 GLU cc_start: 0.7576 (OUTLIER) cc_final: 0.7029 (pm20) REVERT: a 874 ASP cc_start: 0.8160 (OUTLIER) cc_final: 0.7864 (t0) REVERT: a 878 THR cc_start: 0.8601 (OUTLIER) cc_final: 0.8296 (p) REVERT: a 879 ASP cc_start: 0.8200 (m-30) cc_final: 0.7663 (t0) REVERT: a 890 LYS cc_start: 0.8576 (mmtt) cc_final: 0.8374 (mmtt) REVERT: a 914 LEU cc_start: 0.8414 (tp) cc_final: 0.8178 (tp) REVERT: a 916 LYS cc_start: 0.8102 (mmtm) cc_final: 0.7790 (mmtm) REVERT: b 3 LYS cc_start: 0.8126 (tttp) cc_final: 0.7784 (tptt) REVERT: b 8 ASP cc_start: 0.8492 (OUTLIER) cc_final: 0.8218 (t0) REVERT: b 9 PHE cc_start: 0.7884 (t80) cc_final: 0.7574 (t80) REVERT: b 46 MET cc_start: 0.8672 (mtm) cc_final: 0.8468 (mtp) REVERT: b 64 GLN cc_start: 0.8357 (OUTLIER) cc_final: 0.8142 (mt0) REVERT: b 70 ASN cc_start: 0.8698 (m-40) cc_final: 0.8438 (m-40) REVERT: b 96 GLU cc_start: 0.7747 (tt0) cc_final: 0.7259 (tt0) REVERT: c 48 LYS cc_start: 0.7856 (mtmm) cc_final: 0.7570 (mtmm) REVERT: c 70 LYS cc_start: 0.8673 (mtmt) cc_final: 0.8303 (mtmt) REVERT: c 75 ASP cc_start: 0.7542 (m-30) cc_final: 0.7188 (m-30) REVERT: c 136 LYS cc_start: 0.8892 (tttm) cc_final: 0.8690 (tttp) REVERT: c 172 GLU cc_start: 0.6744 (OUTLIER) cc_final: 0.6164 (mm-30) REVERT: c 177 ARG cc_start: 0.7957 (ptt90) cc_final: 0.7629 (ptt90) REVERT: c 180 GLN cc_start: 0.7881 (tt0) cc_final: 0.7678 (tt0) REVERT: c 190 GLU cc_start: 0.6485 (mm-30) cc_final: 0.6239 (mm-30) REVERT: d 20 LYS cc_start: 0.8725 (ttpp) cc_final: 0.8453 (ptpp) REVERT: d 125 ARG cc_start: 0.7244 (mtp85) cc_final: 0.6480 (mtp85) REVERT: d 135 ASP cc_start: 0.8576 (t0) cc_final: 0.8233 (t0) REVERT: d 154 LYS cc_start: 0.8135 (ptpp) cc_final: 0.7605 (ptpp) REVERT: d 178 LYS cc_start: 0.8444 (tptp) cc_final: 0.7970 (mmmt) REVERT: d 182 LEU cc_start: 0.8937 (mm) cc_final: 0.8630 (mm) REVERT: d 187 GLU cc_start: 0.8303 (OUTLIER) cc_final: 0.7984 (pp20) REVERT: d 244 ASP cc_start: 0.7469 (p0) cc_final: 0.7213 (p0) REVERT: d 270 ARG cc_start: 0.8588 (ttm-80) cc_final: 0.8113 (ttm110) REVERT: d 278 LYS cc_start: 0.9235 (tttp) cc_final: 0.8959 (ttpp) REVERT: d 280 ASP cc_start: 0.8933 (t70) cc_final: 0.8424 (t0) REVERT: e 44 ASN cc_start: 0.8952 (p0) cc_final: 0.8586 (p0) REVERT: e 59 GLU cc_start: 0.7865 (tp30) cc_final: 0.7188 (tp30) REVERT: e 75 LYS cc_start: 0.3387 (tptt) cc_final: 0.2266 (tptm) REVERT: e 127 ASP cc_start: 0.7865 (t0) cc_final: 0.7445 (t0) REVERT: e 183 GLU cc_start: 0.7833 (tm-30) cc_final: 0.7504 (tm-30) REVERT: e 189 LYS cc_start: 0.8418 (OUTLIER) cc_final: 0.8097 (ptpp) REVERT: e 240 PHE cc_start: 0.8551 (m-10) cc_final: 0.8312 (m-10) REVERT: e 278 LYS cc_start: 0.8834 (ttmt) cc_final: 0.8513 (mtpp) REVERT: g 88 ASP cc_start: 0.8217 (t70) cc_final: 0.7972 (t0) REVERT: g 108 GLU cc_start: 0.7698 (OUTLIER) cc_final: 0.7191 (pm20) REVERT: g 153 SER cc_start: 0.8249 (t) cc_final: 0.7957 (p) REVERT: g 171 ASP cc_start: 0.8101 (t0) cc_final: 0.7513 (m-30) REVERT: g 186 LYS cc_start: 0.8055 (mttp) cc_final: 0.7740 (mtpp) REVERT: g 191 MET cc_start: 0.8195 (mtm) cc_final: 0.7786 (mtm) REVERT: g 198 GLU cc_start: 0.7673 (tm-30) cc_final: 0.7259 (tm-30) REVERT: h 46 LYS cc_start: 0.7277 (ptpp) cc_final: 0.7056 (ptpp) REVERT: h 63 LYS cc_start: 0.8535 (mmmt) cc_final: 0.8304 (mmmt) REVERT: h 86 LYS cc_start: 0.8574 (tptt) cc_final: 0.8155 (tptt) REVERT: h 90 TYR cc_start: 0.7657 (m-80) cc_final: 0.6975 (m-80) REVERT: h 149 GLU cc_start: 0.7948 (pm20) cc_final: 0.7567 (pm20) REVERT: i 84 LYS cc_start: 0.8625 (ttmm) cc_final: 0.8143 (mtmt) REVERT: i 109 ASN cc_start: 0.8074 (m-40) cc_final: 0.7787 (m-40) REVERT: i 156 LEU cc_start: 0.8465 (mp) cc_final: 0.7808 (mt) REVERT: i 159 GLU cc_start: 0.7595 (pm20) cc_final: 0.6925 (pm20) REVERT: i 161 ASP cc_start: 0.7729 (m-30) cc_final: 0.7302 (m-30) REVERT: i 172 MET cc_start: 0.7765 (ptp) cc_final: 0.7476 (ptp) REVERT: i 188 GLU cc_start: 0.7916 (mt-10) cc_final: 0.7682 (mt-10) REVERT: i 193 LEU cc_start: 0.8135 (mt) cc_final: 0.7852 (mt) REVERT: i 198 GLU cc_start: 0.8151 (tm-30) cc_final: 0.7610 (tm-30) REVERT: i 200 PHE cc_start: 0.8500 (m-80) cc_final: 0.8042 (m-80) REVERT: i 226 ASP cc_start: 0.7794 (p0) cc_final: 0.7491 (p0) REVERT: i 227 GLN cc_start: 0.7795 (pm20) cc_final: 0.7519 (pm20) REVERT: i 234 ARG cc_start: 0.7149 (ptt-90) cc_final: 0.6888 (ptt-90) REVERT: i 250 GLU cc_start: 0.7650 (mm-30) cc_final: 0.7156 (mm-30) REVERT: j 5 LYS cc_start: 0.8423 (ttpp) cc_final: 0.8067 (ttpp) REVERT: j 23 MET cc_start: 0.8386 (mtt) cc_final: 0.8132 (mtt) REVERT: j 42 LYS cc_start: 0.9051 (pttm) cc_final: 0.8736 (pttt) REVERT: j 65 VAL cc_start: 0.8444 (OUTLIER) cc_final: 0.8076 (m) REVERT: j 88 ASP cc_start: 0.7961 (t0) cc_final: 0.7486 (t0) REVERT: j 93 GLU cc_start: 0.7871 (pm20) cc_final: 0.7629 (pm20) REVERT: j 221 GLN cc_start: 0.8561 (tt0) cc_final: 0.8142 (tt0) REVERT: j 250 GLU cc_start: 0.7955 (mp0) cc_final: 0.7169 (mp0) REVERT: j 267 LYS cc_start: 0.8758 (mtmm) cc_final: 0.8507 (mtmm) REVERT: j 281 LYS cc_start: 0.8202 (ttmm) cc_final: 0.7907 (mtpp) REVERT: k 30 ASP cc_start: 0.7937 (p0) cc_final: 0.7431 (p0) REVERT: k 53 ASN cc_start: 0.7879 (m-40) cc_final: 0.7674 (t0) REVERT: k 98 GLU cc_start: 0.7340 (tp30) cc_final: 0.7059 (tp30) REVERT: k 188 GLU cc_start: 0.7860 (mm-30) cc_final: 0.7236 (mm-30) REVERT: k 207 GLU cc_start: 0.7415 (tm-30) cc_final: 0.6943 (tm-30) REVERT: k 217 ASP cc_start: 0.7214 (p0) cc_final: 0.6897 (p0) REVERT: k 250 GLU cc_start: 0.7808 (mm-30) cc_final: 0.7503 (mm-30) REVERT: l 9 VAL cc_start: 0.8684 (OUTLIER) cc_final: 0.8433 (p) REVERT: l 30 ASP cc_start: 0.7695 (t0) cc_final: 0.7251 (t0) REVERT: l 140 GLU cc_start: 0.7244 (tt0) cc_final: 0.7023 (tt0) REVERT: l 147 ASP cc_start: 0.7217 (t0) cc_final: 0.6840 (t0) REVERT: l 172 MET cc_start: 0.8160 (ptp) cc_final: 0.7799 (ptp) REVERT: l 205 PHE cc_start: 0.7481 (t80) cc_final: 0.7148 (t80) REVERT: l 266 ASN cc_start: 0.8794 (OUTLIER) cc_final: 0.8453 (p0) REVERT: m 29 SER cc_start: 0.9144 (OUTLIER) cc_final: 0.8890 (p) REVERT: m 88 ASP cc_start: 0.7899 (m-30) cc_final: 0.7693 (t0) REVERT: m 111 ASP cc_start: 0.8291 (t70) cc_final: 0.8065 (t0) REVERT: m 137 GLU cc_start: 0.7155 (OUTLIER) cc_final: 0.6599 (tp30) REVERT: m 195 GLU cc_start: 0.7357 (mm-30) cc_final: 0.7012 (mm-30) REVERT: m 252 TYR cc_start: 0.8783 (m-80) cc_final: 0.8265 (m-10) REVERT: m 281 LYS cc_start: 0.8107 (ptmm) cc_final: 0.7863 (ptmm) REVERT: B 4 GLU cc_start: 0.7516 (pt0) cc_final: 0.7142 (pm20) REVERT: B 7 GLU cc_start: 0.8129 (OUTLIER) cc_final: 0.7868 (mt-10) REVERT: B 64 GLN cc_start: 0.8695 (OUTLIER) cc_final: 0.7692 (mp10) REVERT: B 68 LYS cc_start: 0.8849 (pttp) cc_final: 0.8633 (pttt) REVERT: B 130 TYR cc_start: 0.7729 (t80) cc_final: 0.7111 (t80) REVERT: C 48 LYS cc_start: 0.8184 (mtmm) cc_final: 0.7917 (mtmm) REVERT: C 86 SER cc_start: 0.8878 (t) cc_final: 0.8617 (t) REVERT: C 172 GLU cc_start: 0.6877 (OUTLIER) cc_final: 0.6413 (mm-30) REVERT: C 173 ASP cc_start: 0.6619 (p0) cc_final: 0.6341 (p0) REVERT: C 180 GLN cc_start: 0.8141 (tt0) cc_final: 0.7843 (tt0) REVERT: C 187 LYS cc_start: 0.8900 (ttmm) cc_final: 0.8617 (ttpp) REVERT: C 193 VAL cc_start: 0.8870 (m) cc_final: 0.8584 (p) REVERT: D 34 ASP cc_start: 0.8458 (p0) cc_final: 0.8017 (p0) REVERT: D 101 MET cc_start: 0.8679 (tpt) cc_final: 0.8475 (tpp) REVERT: D 110 ASP cc_start: 0.7813 (t0) cc_final: 0.7242 (p0) REVERT: D 119 LYS cc_start: 0.8523 (mttm) cc_final: 0.8218 (mttt) REVERT: D 135 ASP cc_start: 0.8502 (p0) cc_final: 0.8281 (p0) REVERT: D 178 LYS cc_start: 0.8302 (tptp) cc_final: 0.7979 (tptp) REVERT: D 183 GLU cc_start: 0.8665 (OUTLIER) cc_final: 0.7877 (tm-30) REVERT: D 185 GLU cc_start: 0.7981 (mm-30) cc_final: 0.7538 (mm-30) REVERT: D 191 ASP cc_start: 0.7926 (t0) cc_final: 0.7541 (t0) REVERT: D 194 SER cc_start: 0.8479 (t) cc_final: 0.8082 (t) REVERT: D 225 SER cc_start: 0.9032 (m) cc_final: 0.8567 (t) REVERT: D 260 ASP cc_start: 0.8034 (t70) cc_final: 0.7649 (t0) REVERT: D 263 MET cc_start: 0.8486 (mtm) cc_final: 0.8233 (ptp) REVERT: D 280 ASP cc_start: 0.8372 (t0) cc_final: 0.7974 (t0) REVERT: E 40 VAL cc_start: 0.7398 (OUTLIER) cc_final: 0.7127 (p) REVERT: E 75 LYS cc_start: 0.3740 (tptp) cc_final: 0.2761 (tmtt) REVERT: E 113 LYS cc_start: 0.8957 (mtpp) cc_final: 0.8721 (mtpp) REVERT: E 127 ASP cc_start: 0.7930 (t70) cc_final: 0.7596 (t0) REVERT: E 225 SER cc_start: 0.8246 (m) cc_final: 0.7601 (t) REVERT: E 267 GLU cc_start: 0.7593 (OUTLIER) cc_final: 0.7309 (pt0) REVERT: G 31 ARG cc_start: 0.8282 (mtt180) cc_final: 0.7084 (mtt180) REVERT: G 88 ASP cc_start: 0.8323 (t70) cc_final: 0.7907 (t0) REVERT: G 111 ASP cc_start: 0.7942 (t0) cc_final: 0.7708 (t70) REVERT: G 186 LYS cc_start: 0.8353 (mttp) cc_final: 0.8048 (mtpp) REVERT: G 191 MET cc_start: 0.8192 (mtm) cc_final: 0.7842 (mtm) REVERT: G 252 TYR cc_start: 0.8559 (m-80) cc_final: 0.7989 (m-10) REVERT: H 46 LYS cc_start: 0.7553 (ptpp) cc_final: 0.7283 (ptpp) REVERT: H 117 GLU cc_start: 0.8464 (OUTLIER) cc_final: 0.8257 (mm-30) REVERT: H 132 TYR cc_start: 0.8212 (p90) cc_final: 0.7794 (p90) REVERT: H 149 GLU cc_start: 0.8193 (pp20) cc_final: 0.7877 (pp20) REVERT: I 63 GLN cc_start: 0.7119 (mm110) cc_final: 0.6834 (mm-40) REVERT: I 108 GLU cc_start: 0.6978 (pp20) cc_final: 0.6465 (pp20) REVERT: I 195 GLU cc_start: 0.7852 (mm-30) cc_final: 0.7616 (tp30) REVERT: I 198 GLU cc_start: 0.8083 (tm-30) cc_final: 0.7877 (tm-30) REVERT: I 227 GLN cc_start: 0.7577 (pm20) cc_final: 0.7308 (pm20) REVERT: I 250 GLU cc_start: 0.7454 (mm-30) cc_final: 0.7106 (mm-30) REVERT: J 42 LYS cc_start: 0.9068 (pttm) cc_final: 0.8867 (pttt) REVERT: J 80 LYS cc_start: 0.8606 (mtmm) cc_final: 0.8331 (mtpp) REVERT: J 88 ASP cc_start: 0.8081 (t70) cc_final: 0.7672 (t0) REVERT: J 121 TYR cc_start: 0.8238 (t80) cc_final: 0.8007 (t80) REVERT: J 250 GLU cc_start: 0.8086 (mp0) cc_final: 0.7757 (mp0) REVERT: J 257 ARG cc_start: 0.8187 (mtp85) cc_final: 0.7976 (mtp85) REVERT: K 30 ASP cc_start: 0.8067 (p0) cc_final: 0.7690 (p0) REVERT: K 98 GLU cc_start: 0.7497 (tp30) cc_final: 0.7275 (tp30) REVERT: K 137 GLU cc_start: 0.7261 (mp0) cc_final: 0.6779 (mp0) REVERT: K 140 GLU cc_start: 0.7602 (tt0) cc_final: 0.7248 (tt0) REVERT: K 168 GLU cc_start: 0.8059 (tm-30) cc_final: 0.7755 (tm-30) REVERT: K 188 GLU cc_start: 0.7816 (mm-30) cc_final: 0.7554 (mm-30) REVERT: K 257 ARG cc_start: 0.8557 (ttm110) cc_final: 0.8322 (ttm110) REVERT: K 282 SER cc_start: 0.8550 (t) cc_final: 0.8129 (p) REVERT: L 9 VAL cc_start: 0.8765 (OUTLIER) cc_final: 0.8516 (p) REVERT: L 109 ASN cc_start: 0.8389 (t0) cc_final: 0.8008 (t0) REVERT: L 147 ASP cc_start: 0.7202 (t0) cc_final: 0.6776 (t0) REVERT: L 172 MET cc_start: 0.8344 (ptp) cc_final: 0.8026 (ptp) REVERT: L 204 GLU cc_start: 0.7787 (mp0) cc_final: 0.7252 (mp0) REVERT: L 213 LYS cc_start: 0.8128 (ttpt) cc_final: 0.7921 (ttpp) REVERT: L 214 GLN cc_start: 0.8087 (OUTLIER) cc_final: 0.7698 (mm110) REVERT: L 241 GLU cc_start: 0.7817 (pm20) cc_final: 0.7605 (pm20) REVERT: L 266 ASN cc_start: 0.8129 (OUTLIER) cc_final: 0.7862 (p0) REVERT: L 286 GLU cc_start: 0.7796 (mp0) cc_final: 0.7551 (mp0) REVERT: M 88 ASP cc_start: 0.8072 (m-30) cc_final: 0.7581 (t0) REVERT: M 147 ASP cc_start: 0.7878 (t70) cc_final: 0.7573 (t70) REVERT: M 186 LYS cc_start: 0.8747 (mtmm) cc_final: 0.8272 (mtmm) REVERT: M 198 GLU cc_start: 0.7514 (tm-30) cc_final: 0.7300 (pp20) REVERT: M 281 LYS cc_start: 0.8198 (ptmm) cc_final: 0.7920 (ptmm) REVERT: A 164 LYS cc_start: 0.8592 (mmmt) cc_final: 0.8244 (mmmt) REVERT: A 172 ASP cc_start: 0.7650 (p0) cc_final: 0.7285 (p0) REVERT: A 206 GLU cc_start: 0.7784 (tm-30) cc_final: 0.7568 (tm-30) REVERT: A 225 ASP cc_start: 0.7919 (m-30) cc_final: 0.7558 (p0) REVERT: A 241 LYS cc_start: 0.8755 (mmtm) cc_final: 0.8345 (mmtm) REVERT: A 248 LYS cc_start: 0.8920 (mppt) cc_final: 0.8346 (mmmt) REVERT: A 294 HIS cc_start: 0.7835 (t70) cc_final: 0.7600 (t-90) REVERT: A 311 GLN cc_start: 0.8872 (OUTLIER) cc_final: 0.8505 (pp30) REVERT: A 322 LYS cc_start: 0.8760 (mtmm) cc_final: 0.8559 (mtmm) REVERT: A 331 LYS cc_start: 0.8852 (mmmm) cc_final: 0.8514 (mmmm) REVERT: A 364 ASN cc_start: 0.8602 (OUTLIER) cc_final: 0.8215 (p0) REVERT: A 491 LYS cc_start: 0.8035 (mmmt) cc_final: 0.7769 (tppt) REVERT: A 511 GLU cc_start: 0.7402 (pm20) cc_final: 0.7149 (pm20) REVERT: A 568 GLN cc_start: 0.8650 (OUTLIER) cc_final: 0.8236 (mp10) REVERT: A 603 LYS cc_start: 0.8493 (tppt) cc_final: 0.8211 (tppt) REVERT: A 622 GLN cc_start: 0.8119 (OUTLIER) cc_final: 0.7461 (mt0) REVERT: A 627 GLU cc_start: 0.7929 (pp20) cc_final: 0.6517 (pp20) REVERT: A 642 SER cc_start: 0.8552 (t) cc_final: 0.8131 (p) REVERT: A 711 ASP cc_start: 0.7392 (t0) cc_final: 0.7067 (t0) REVERT: A 826 LYS cc_start: 0.8795 (pttt) cc_final: 0.8324 (ptpp) REVERT: A 862 GLU cc_start: 0.8320 (tm-30) cc_final: 0.7835 (tm-30) REVERT: A 872 ASN cc_start: 0.8414 (m-40) cc_final: 0.8209 (m-40) REVERT: A 873 GLU cc_start: 0.7570 (OUTLIER) cc_final: 0.7083 (pm20) REVERT: A 878 THR cc_start: 0.8657 (OUTLIER) cc_final: 0.8407 (p) REVERT: A 879 ASP cc_start: 0.8215 (m-30) cc_final: 0.7940 (t0) REVERT: A 914 LEU cc_start: 0.8430 (tp) cc_final: 0.8189 (tp) REVERT: A 922 ASP cc_start: 0.7215 (t70) cc_final: 0.6690 (t0) outliers start: 261 outliers final: 171 residues processed: 1573 average time/residue: 0.7171 time to fit residues: 1853.5470 Evaluate side-chains 1594 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 207 poor density : 1387 time to evaluate : 5.329 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 8 PHE Chi-restraints excluded: chain a residue 13 ILE Chi-restraints excluded: chain a residue 154 LEU Chi-restraints excluded: chain a residue 167 ASP Chi-restraints excluded: chain a residue 168 ASN Chi-restraints excluded: chain a residue 229 LYS Chi-restraints excluded: chain a residue 311 GLN Chi-restraints excluded: chain a residue 364 ASN Chi-restraints excluded: chain a residue 541 SER Chi-restraints excluded: chain a residue 568 GLN Chi-restraints excluded: chain a residue 622 GLN Chi-restraints excluded: chain a residue 662 THR Chi-restraints excluded: chain a residue 675 LYS Chi-restraints excluded: chain a residue 702 LYS Chi-restraints excluded: chain a residue 714 THR Chi-restraints excluded: chain a residue 725 VAL Chi-restraints excluded: chain a residue 728 VAL Chi-restraints excluded: chain a residue 745 ARG Chi-restraints excluded: chain a residue 761 THR Chi-restraints excluded: chain a residue 841 THR Chi-restraints excluded: chain a residue 871 LYS Chi-restraints excluded: chain a residue 873 GLU Chi-restraints excluded: chain a residue 874 ASP Chi-restraints excluded: chain a residue 876 VAL Chi-restraints excluded: chain a residue 878 THR Chi-restraints excluded: chain a residue 888 THR Chi-restraints excluded: chain a residue 924 TYR Chi-restraints excluded: chain b residue 7 GLU Chi-restraints excluded: chain b residue 8 ASP Chi-restraints excluded: chain b residue 30 CYS Chi-restraints excluded: chain b residue 44 VAL Chi-restraints excluded: chain b residue 64 GLN Chi-restraints excluded: chain b residue 93 THR Chi-restraints excluded: chain c residue 2 ARG Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 13 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 69 THR Chi-restraints excluded: chain c residue 172 GLU Chi-restraints excluded: chain c residue 182 MET Chi-restraints excluded: chain c residue 241 THR Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 52 GLU Chi-restraints excluded: chain d residue 102 GLN Chi-restraints excluded: chain d residue 111 GLU Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 123 LYS Chi-restraints excluded: chain d residue 127 ASP Chi-restraints excluded: chain d residue 187 GLU Chi-restraints excluded: chain d residue 212 ILE Chi-restraints excluded: chain e residue 5 ILE Chi-restraints excluded: chain e residue 30 HIS Chi-restraints excluded: chain e residue 98 THR Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain e residue 169 GLU Chi-restraints excluded: chain e residue 189 LYS Chi-restraints excluded: chain e residue 251 ILE Chi-restraints excluded: chain e residue 269 LYS Chi-restraints excluded: chain e residue 292 LEU Chi-restraints excluded: chain e residue 294 MET Chi-restraints excluded: chain g residue 5 LYS Chi-restraints excluded: chain g residue 50 VAL Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 83 VAL Chi-restraints excluded: chain g residue 108 GLU Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 206 VAL Chi-restraints excluded: chain g residue 296 ILE Chi-restraints excluded: chain h residue 1 TYR Chi-restraints excluded: chain h residue 12 ASP Chi-restraints excluded: chain h residue 36 GLU Chi-restraints excluded: chain i residue 17 ASN Chi-restraints excluded: chain i residue 22 LEU Chi-restraints excluded: chain i residue 43 THR Chi-restraints excluded: chain i residue 50 VAL Chi-restraints excluded: chain i residue 59 LYS Chi-restraints excluded: chain i residue 91 LYS Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 134 VAL Chi-restraints excluded: chain i residue 164 VAL Chi-restraints excluded: chain j residue 65 VAL Chi-restraints excluded: chain j residue 108 GLU Chi-restraints excluded: chain j residue 129 LEU Chi-restraints excluded: chain j residue 146 ASN Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 191 MET Chi-restraints excluded: chain j residue 300 VAL Chi-restraints excluded: chain j residue 301 PHE Chi-restraints excluded: chain k residue 44 VAL Chi-restraints excluded: chain k residue 132 ASN Chi-restraints excluded: chain k residue 199 VAL Chi-restraints excluded: chain k residue 210 LYS Chi-restraints excluded: chain k residue 260 VAL Chi-restraints excluded: chain k residue 274 MET Chi-restraints excluded: chain k residue 300 VAL Chi-restraints excluded: chain l residue 5 LYS Chi-restraints excluded: chain l residue 9 VAL Chi-restraints excluded: chain l residue 98 GLU Chi-restraints excluded: chain l residue 145 VAL Chi-restraints excluded: chain l residue 188 GLU Chi-restraints excluded: chain l residue 245 THR Chi-restraints excluded: chain l residue 266 ASN Chi-restraints excluded: chain l residue 284 THR Chi-restraints excluded: chain l residue 300 VAL Chi-restraints excluded: chain m residue 4 LEU Chi-restraints excluded: chain m residue 9 VAL Chi-restraints excluded: chain m residue 13 SER Chi-restraints excluded: chain m residue 29 SER Chi-restraints excluded: chain m residue 44 VAL Chi-restraints excluded: chain m residue 91 LYS Chi-restraints excluded: chain m residue 137 GLU Chi-restraints excluded: chain m residue 156 LEU Chi-restraints excluded: chain m residue 206 VAL Chi-restraints excluded: chain m residue 287 ASP Chi-restraints excluded: chain m residue 296 ILE Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 64 GLN Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain C residue 2 ARG Chi-restraints excluded: chain C residue 7 VAL Chi-restraints excluded: chain C residue 13 ASP Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 166 LEU Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 189 LYS Chi-restraints excluded: chain D residue 267 GLU Chi-restraints excluded: chain E residue 1 MET Chi-restraints excluded: chain E residue 6 LEU Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain E residue 70 ILE Chi-restraints excluded: chain E residue 120 GLU Chi-restraints excluded: chain E residue 142 ASN Chi-restraints excluded: chain E residue 267 GLU Chi-restraints excluded: chain E residue 270 ARG Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 91 LYS Chi-restraints excluded: chain G residue 172 MET Chi-restraints excluded: chain G residue 296 ILE Chi-restraints excluded: chain H residue 1 TYR Chi-restraints excluded: chain H residue 12 ASP Chi-restraints excluded: chain H residue 36 GLU Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 117 GLU Chi-restraints excluded: chain I residue 9 VAL Chi-restraints excluded: chain I residue 13 SER Chi-restraints excluded: chain I residue 22 LEU Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 91 LYS Chi-restraints excluded: chain I residue 94 LEU Chi-restraints excluded: chain I residue 129 LEU Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain I residue 164 VAL Chi-restraints excluded: chain I residue 296 ILE Chi-restraints excluded: chain J residue 13 SER Chi-restraints excluded: chain J residue 146 ASN Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 300 VAL Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 186 LYS Chi-restraints excluded: chain K residue 210 LYS Chi-restraints excluded: chain K residue 219 ASN Chi-restraints excluded: chain K residue 260 VAL Chi-restraints excluded: chain K residue 274 MET Chi-restraints excluded: chain L residue 5 LYS Chi-restraints excluded: chain L residue 9 VAL Chi-restraints excluded: chain L residue 17 ASN Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 176 VAL Chi-restraints excluded: chain L residue 214 GLN Chi-restraints excluded: chain L residue 266 ASN Chi-restraints excluded: chain L residue 300 VAL Chi-restraints excluded: chain M residue 13 SER Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 287 ASP Chi-restraints excluded: chain M residue 296 ILE Chi-restraints excluded: chain M residue 300 VAL Chi-restraints excluded: chain A residue 9 SER Chi-restraints excluded: chain A residue 17 VAL Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 238 THR Chi-restraints excluded: chain A residue 268 ILE Chi-restraints excluded: chain A residue 311 GLN Chi-restraints excluded: chain A residue 364 ASN Chi-restraints excluded: chain A residue 568 GLN Chi-restraints excluded: chain A residue 622 GLN Chi-restraints excluded: chain A residue 662 THR Chi-restraints excluded: chain A residue 702 LYS Chi-restraints excluded: chain A residue 714 THR Chi-restraints excluded: chain A residue 725 VAL Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 745 ARG Chi-restraints excluded: chain A residue 871 LYS Chi-restraints excluded: chain A residue 873 GLU Chi-restraints excluded: chain A residue 876 VAL Chi-restraints excluded: chain A residue 878 THR Chi-restraints excluded: chain A residue 924 TYR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 749 optimal weight: 0.5980 chunk 87 optimal weight: 9.9990 chunk 443 optimal weight: 0.0870 chunk 568 optimal weight: 0.9980 chunk 440 optimal weight: 3.9990 chunk 654 optimal weight: 3.9990 chunk 434 optimal weight: 2.9990 chunk 774 optimal weight: 2.9990 chunk 484 optimal weight: 4.9990 chunk 472 optimal weight: 2.9990 chunk 357 optimal weight: 4.9990 overall best weight: 1.5362 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 901 GLN ** d 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 199 ASN ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 72 HIS h 29 ASN i 48 GLN ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 214 GLN k 219 ASN l 288 GLN ** B 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 55 ASN ** I 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 61 ASN ** L 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 279 ASN ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7754 moved from start: 0.3164 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.053 69125 Z= 0.328 Angle : 0.617 8.033 95066 Z= 0.334 Chirality : 0.044 0.226 10887 Planarity : 0.004 0.059 11155 Dihedral : 19.532 176.724 12407 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 13.75 Ramachandran Plot: Outliers : 0.22 % Allowed : 4.61 % Favored : 95.17 % Rotamer: Outliers : 4.55 % Allowed : 24.27 % Favored : 71.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.08 % 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: -0.86 (0.09), residues: 7796 helix: 0.59 (0.10), residues: 2724 sheet: -1.04 (0.14), residues: 1308 loop : -1.23 (0.10), residues: 3764 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP i 130 HIS 0.011 0.001 HIS e 30 PHE 0.033 0.001 PHE a 337 TYR 0.037 0.002 TYR e 100 ARG 0.007 0.001 ARG D 18 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1722 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 297 poor density : 1425 time to evaluate : 5.300 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 46 GLN cc_start: 0.8596 (OUTLIER) cc_final: 0.7955 (tp40) REVERT: a 164 LYS cc_start: 0.8543 (mmtm) cc_final: 0.8112 (mmmt) REVERT: a 172 ASP cc_start: 0.7842 (p0) cc_final: 0.7466 (p0) REVERT: a 174 GLN cc_start: 0.8827 (mm-40) cc_final: 0.8526 (mm-40) REVERT: a 225 ASP cc_start: 0.8059 (m-30) cc_final: 0.7832 (p0) REVERT: a 241 LYS cc_start: 0.8875 (mmtm) cc_final: 0.8493 (mmtm) REVERT: a 245 ARG cc_start: 0.8002 (ptt90) cc_final: 0.7738 (tmm-80) REVERT: a 248 LYS cc_start: 0.8749 (mppt) cc_final: 0.8105 (mmmt) REVERT: a 311 GLN cc_start: 0.8817 (OUTLIER) cc_final: 0.8580 (pp30) REVERT: a 357 MET cc_start: 0.8964 (mmm) cc_final: 0.8630 (mmm) REVERT: a 363 ASP cc_start: 0.8241 (p0) cc_final: 0.7948 (p0) REVERT: a 364 ASN cc_start: 0.8525 (OUTLIER) cc_final: 0.8067 (p0) REVERT: a 511 GLU cc_start: 0.7604 (pm20) cc_final: 0.6867 (pm20) REVERT: a 514 ASP cc_start: 0.8304 (p0) cc_final: 0.7049 (p0) REVERT: a 568 GLN cc_start: 0.8870 (OUTLIER) cc_final: 0.8541 (mp10) REVERT: a 572 LYS cc_start: 0.9048 (mmtt) cc_final: 0.8839 (mmmm) REVERT: a 585 LYS cc_start: 0.8815 (ttmm) cc_final: 0.8508 (ttpp) REVERT: a 622 GLN cc_start: 0.8149 (OUTLIER) cc_final: 0.7808 (mm-40) REVERT: a 627 GLU cc_start: 0.7904 (pp20) cc_final: 0.7581 (pp20) REVERT: a 631 GLN cc_start: 0.8381 (tp40) cc_final: 0.7909 (mm-40) REVERT: a 642 SER cc_start: 0.8712 (t) cc_final: 0.8244 (p) REVERT: a 675 LYS cc_start: 0.9069 (OUTLIER) cc_final: 0.8813 (mmmm) REVERT: a 826 LYS cc_start: 0.8897 (pttt) cc_final: 0.8473 (ptpp) REVERT: a 873 GLU cc_start: 0.7570 (OUTLIER) cc_final: 0.7024 (pm20) REVERT: a 874 ASP cc_start: 0.8233 (OUTLIER) cc_final: 0.7938 (t0) REVERT: a 878 THR cc_start: 0.8624 (OUTLIER) cc_final: 0.8320 (p) REVERT: a 879 ASP cc_start: 0.8242 (m-30) cc_final: 0.7719 (t0) REVERT: a 890 LYS cc_start: 0.8607 (mmtt) cc_final: 0.8399 (mmtt) REVERT: a 914 LEU cc_start: 0.8417 (tp) cc_final: 0.8205 (tp) REVERT: a 916 LYS cc_start: 0.8108 (mmtm) cc_final: 0.7792 (mmtm) REVERT: b 45 ASP cc_start: 0.8327 (t0) cc_final: 0.8091 (t0) REVERT: b 64 GLN cc_start: 0.8389 (OUTLIER) cc_final: 0.8183 (mt0) REVERT: b 70 ASN cc_start: 0.8652 (m-40) cc_final: 0.8416 (m-40) REVERT: b 96 GLU cc_start: 0.7708 (tt0) cc_final: 0.7011 (tt0) REVERT: c 48 LYS cc_start: 0.7909 (mtmm) cc_final: 0.7581 (mtmm) REVERT: c 52 TYR cc_start: 0.8646 (p90) cc_final: 0.8412 (p90) REVERT: c 70 LYS cc_start: 0.8696 (mtmt) cc_final: 0.8335 (mtmt) REVERT: c 75 ASP cc_start: 0.7582 (m-30) cc_final: 0.7227 (m-30) REVERT: c 136 LYS cc_start: 0.8901 (tttm) cc_final: 0.8700 (tttp) REVERT: c 167 GLU cc_start: 0.7539 (mp0) cc_final: 0.7192 (mp0) REVERT: c 172 GLU cc_start: 0.6754 (OUTLIER) cc_final: 0.6143 (mm-30) REVERT: c 180 GLN cc_start: 0.7960 (tt0) cc_final: 0.7751 (tt0) REVERT: c 190 GLU cc_start: 0.6619 (mm-30) cc_final: 0.6314 (mm-30) REVERT: c 194 ASP cc_start: 0.7696 (t70) cc_final: 0.7405 (p0) REVERT: d 20 LYS cc_start: 0.8743 (ttpp) cc_final: 0.8528 (ptpp) REVERT: d 101 MET cc_start: 0.8255 (tpt) cc_final: 0.8036 (tpp) REVERT: d 123 LYS cc_start: 0.8491 (OUTLIER) cc_final: 0.7846 (mmmt) REVERT: d 135 ASP cc_start: 0.8591 (t0) cc_final: 0.8260 (t0) REVERT: d 154 LYS cc_start: 0.8214 (ptpp) cc_final: 0.7719 (ptpp) REVERT: d 163 GLU cc_start: 0.8127 (mm-30) cc_final: 0.7876 (mm-30) REVERT: d 178 LYS cc_start: 0.8404 (tptp) cc_final: 0.7736 (tppt) REVERT: d 182 LEU cc_start: 0.8932 (mm) cc_final: 0.8068 (mm) REVERT: d 187 GLU cc_start: 0.8331 (OUTLIER) cc_final: 0.7973 (pp20) REVERT: d 244 ASP cc_start: 0.7545 (p0) cc_final: 0.7145 (p0) REVERT: d 270 ARG cc_start: 0.8585 (ttm-80) cc_final: 0.8149 (ttm110) REVERT: d 278 LYS cc_start: 0.9240 (tttp) cc_final: 0.8975 (ttpp) REVERT: d 280 ASP cc_start: 0.8944 (t70) cc_final: 0.8397 (t0) REVERT: e 44 ASN cc_start: 0.8991 (p0) cc_final: 0.8606 (p0) REVERT: e 59 GLU cc_start: 0.7925 (tp30) cc_final: 0.7279 (tp30) REVERT: e 75 LYS cc_start: 0.3212 (tptt) cc_final: 0.2417 (tptp) REVERT: e 124 MET cc_start: 0.8317 (ptp) cc_final: 0.8040 (ptm) REVERT: e 127 ASP cc_start: 0.7903 (t0) cc_final: 0.7481 (t0) REVERT: e 174 LYS cc_start: 0.8943 (ttmm) cc_final: 0.8704 (ttpp) REVERT: e 183 GLU cc_start: 0.7849 (tm-30) cc_final: 0.7467 (tm-30) REVERT: e 189 LYS cc_start: 0.8436 (OUTLIER) cc_final: 0.8119 (ptpp) REVERT: e 240 PHE cc_start: 0.8554 (m-10) cc_final: 0.8277 (m-10) REVERT: e 244 ASP cc_start: 0.7921 (m-30) cc_final: 0.7568 (m-30) REVERT: e 278 LYS cc_start: 0.8891 (ttmt) cc_final: 0.8563 (mtpp) REVERT: g 88 ASP cc_start: 0.8242 (OUTLIER) cc_final: 0.7981 (t0) REVERT: g 108 GLU cc_start: 0.7841 (OUTLIER) cc_final: 0.7331 (pm20) REVERT: g 140 GLU cc_start: 0.7556 (tp30) cc_final: 0.7220 (tp30) REVERT: g 153 SER cc_start: 0.8296 (t) cc_final: 0.8016 (p) REVERT: g 171 ASP cc_start: 0.8124 (t0) cc_final: 0.7501 (m-30) REVERT: g 186 LYS cc_start: 0.8086 (mttp) cc_final: 0.7803 (mtpp) REVERT: g 191 MET cc_start: 0.8067 (mtm) cc_final: 0.7709 (mtm) REVERT: g 204 GLU cc_start: 0.7808 (mt-10) cc_final: 0.7236 (mp0) REVERT: h 2 ASN cc_start: 0.8957 (p0) cc_final: 0.8718 (p0) REVERT: h 46 LYS cc_start: 0.7361 (ptpp) cc_final: 0.7132 (ptpp) REVERT: h 63 LYS cc_start: 0.8547 (mmmt) cc_final: 0.8287 (mmmt) REVERT: h 86 LYS cc_start: 0.8617 (tptt) cc_final: 0.8189 (tptt) REVERT: h 90 TYR cc_start: 0.7626 (m-80) cc_final: 0.7164 (m-80) REVERT: i 84 LYS cc_start: 0.8629 (ttmm) cc_final: 0.8143 (mtmt) REVERT: i 88 ASP cc_start: 0.8273 (t0) cc_final: 0.7470 (t0) REVERT: i 98 GLU cc_start: 0.7698 (tp30) cc_final: 0.7490 (tp30) REVERT: i 109 ASN cc_start: 0.8090 (m-40) cc_final: 0.7850 (m-40) REVERT: i 159 GLU cc_start: 0.7648 (pm20) cc_final: 0.6918 (pp20) REVERT: i 172 MET cc_start: 0.7781 (ptp) cc_final: 0.7531 (ptp) REVERT: i 193 LEU cc_start: 0.8201 (mt) cc_final: 0.7922 (mt) REVERT: i 226 ASP cc_start: 0.7796 (p0) cc_final: 0.7560 (p0) REVERT: i 227 GLN cc_start: 0.7763 (pm20) cc_final: 0.7429 (pm20) REVERT: i 250 GLU cc_start: 0.7683 (mm-30) cc_final: 0.7248 (mm-30) REVERT: i 285 GLU cc_start: 0.7981 (tp30) cc_final: 0.7694 (mm-30) REVERT: j 5 LYS cc_start: 0.8424 (ttpp) cc_final: 0.8068 (ttpp) REVERT: j 23 MET cc_start: 0.8440 (mtt) cc_final: 0.8170 (mtt) REVERT: j 42 LYS cc_start: 0.9079 (pttm) cc_final: 0.8772 (pttt) REVERT: j 65 VAL cc_start: 0.8389 (OUTLIER) cc_final: 0.8042 (m) REVERT: j 88 ASP cc_start: 0.8056 (t0) cc_final: 0.7524 (t0) REVERT: j 93 GLU cc_start: 0.7842 (pm20) cc_final: 0.7543 (pm20) REVERT: j 221 GLN cc_start: 0.8583 (tt0) cc_final: 0.8046 (tt0) REVERT: j 250 GLU cc_start: 0.7962 (mp0) cc_final: 0.7105 (mp0) REVERT: j 262 TYR cc_start: 0.8861 (m-80) cc_final: 0.8529 (m-80) REVERT: j 267 LYS cc_start: 0.8765 (mtmm) cc_final: 0.8528 (mtmm) REVERT: j 281 LYS cc_start: 0.8200 (ttmm) cc_final: 0.7889 (mtpp) REVERT: k 30 ASP cc_start: 0.7962 (p0) cc_final: 0.7494 (p0) REVERT: k 91 LYS cc_start: 0.8362 (OUTLIER) cc_final: 0.8160 (ttpp) REVERT: k 140 GLU cc_start: 0.7565 (tt0) cc_final: 0.7234 (tt0) REVERT: k 195 GLU cc_start: 0.7423 (mm-30) cc_final: 0.6935 (mm-30) REVERT: k 207 GLU cc_start: 0.7447 (tm-30) cc_final: 0.6913 (tm-30) REVERT: k 217 ASP cc_start: 0.7454 (p0) cc_final: 0.7151 (p0) REVERT: k 226 ASP cc_start: 0.7727 (p0) cc_final: 0.7502 (p0) REVERT: k 282 SER cc_start: 0.8683 (t) cc_final: 0.8328 (p) REVERT: l 9 VAL cc_start: 0.8824 (OUTLIER) cc_final: 0.8571 (p) REVERT: l 30 ASP cc_start: 0.7714 (t0) cc_final: 0.7254 (t0) REVERT: l 140 GLU cc_start: 0.7455 (tt0) cc_final: 0.7175 (tt0) REVERT: l 172 MET cc_start: 0.8187 (ptp) cc_final: 0.7814 (ptp) REVERT: l 204 GLU cc_start: 0.8042 (mp0) cc_final: 0.7523 (mp0) REVERT: l 207 GLU cc_start: 0.8439 (mm-30) cc_final: 0.8064 (tm-30) REVERT: l 266 ASN cc_start: 0.8858 (OUTLIER) cc_final: 0.8374 (p0) REVERT: m 29 SER cc_start: 0.9168 (OUTLIER) cc_final: 0.8890 (p) REVERT: m 88 ASP cc_start: 0.7958 (m-30) cc_final: 0.7692 (t0) REVERT: m 111 ASP cc_start: 0.8329 (t70) cc_final: 0.8049 (t0) REVERT: m 137 GLU cc_start: 0.7135 (OUTLIER) cc_final: 0.6614 (tp30) REVERT: m 195 GLU cc_start: 0.7397 (mm-30) cc_final: 0.7024 (mm-30) REVERT: m 245 THR cc_start: 0.8956 (OUTLIER) cc_final: 0.8742 (p) REVERT: m 252 TYR cc_start: 0.8777 (m-80) cc_final: 0.8349 (m-10) REVERT: m 281 LYS cc_start: 0.8151 (ptmm) cc_final: 0.7915 (ptmm) REVERT: B 4 GLU cc_start: 0.7582 (pt0) cc_final: 0.7210 (pm20) REVERT: B 7 GLU cc_start: 0.8186 (OUTLIER) cc_final: 0.7954 (mt-10) REVERT: B 64 GLN cc_start: 0.8723 (OUTLIER) cc_final: 0.8492 (mt0) REVERT: B 130 TYR cc_start: 0.7898 (t80) cc_final: 0.7138 (t80) REVERT: C 48 LYS cc_start: 0.8290 (mtmm) cc_final: 0.7866 (mtmm) REVERT: C 86 SER cc_start: 0.8873 (t) cc_final: 0.8624 (t) REVERT: C 105 GLU cc_start: 0.7682 (pm20) cc_final: 0.6749 (pm20) REVERT: C 167 GLU cc_start: 0.7643 (OUTLIER) cc_final: 0.7392 (mp0) REVERT: C 172 GLU cc_start: 0.6865 (OUTLIER) cc_final: 0.6321 (mm-30) REVERT: C 187 LYS cc_start: 0.8905 (ttmm) cc_final: 0.8608 (ttpp) REVERT: C 193 VAL cc_start: 0.8884 (m) cc_final: 0.8619 (p) REVERT: C 198 MET cc_start: 0.7574 (mtp) cc_final: 0.7294 (mmm) REVERT: D 34 ASP cc_start: 0.8530 (p0) cc_final: 0.8061 (p0) REVERT: D 101 MET cc_start: 0.8791 (tpt) cc_final: 0.8584 (tpp) REVERT: D 110 ASP cc_start: 0.7852 (t0) cc_final: 0.7299 (p0) REVERT: D 119 LYS cc_start: 0.8530 (mttm) cc_final: 0.8217 (mttt) REVERT: D 135 ASP cc_start: 0.8552 (p0) cc_final: 0.8310 (p0) REVERT: D 178 LYS cc_start: 0.8380 (tptp) cc_final: 0.8060 (tptp) REVERT: D 183 GLU cc_start: 0.8697 (OUTLIER) cc_final: 0.7888 (tm-30) REVERT: D 185 GLU cc_start: 0.7987 (mm-30) cc_final: 0.7565 (mm-30) REVERT: D 191 ASP cc_start: 0.7877 (t0) cc_final: 0.7408 (t0) REVERT: D 194 SER cc_start: 0.8458 (t) cc_final: 0.8002 (t) REVERT: D 225 SER cc_start: 0.9128 (m) cc_final: 0.8606 (t) REVERT: D 260 ASP cc_start: 0.8051 (t70) cc_final: 0.7672 (t0) REVERT: D 263 MET cc_start: 0.8454 (mtm) cc_final: 0.8196 (ptp) REVERT: D 291 ARG cc_start: 0.8406 (mtp-110) cc_final: 0.7763 (ttp-110) REVERT: E 40 VAL cc_start: 0.7491 (OUTLIER) cc_final: 0.7248 (p) REVERT: E 75 LYS cc_start: 0.3630 (tptp) cc_final: 0.2637 (tmtt) REVERT: E 113 LYS cc_start: 0.8934 (mtpp) cc_final: 0.8692 (mtpp) REVERT: E 127 ASP cc_start: 0.7978 (t70) cc_final: 0.7725 (t0) REVERT: E 139 ASP cc_start: 0.7779 (t0) cc_final: 0.7528 (t0) REVERT: E 169 GLU cc_start: 0.7354 (tm-30) cc_final: 0.7147 (tm-30) REVERT: E 267 GLU cc_start: 0.7626 (OUTLIER) cc_final: 0.7350 (pt0) REVERT: G 88 ASP cc_start: 0.8332 (t70) cc_final: 0.7901 (t0) REVERT: G 108 GLU cc_start: 0.7660 (pm20) cc_final: 0.7050 (pm20) REVERT: G 111 ASP cc_start: 0.7954 (t0) cc_final: 0.7664 (t70) REVERT: G 186 LYS cc_start: 0.8359 (mttp) cc_final: 0.8134 (mttp) REVERT: G 191 MET cc_start: 0.8192 (mtm) cc_final: 0.7659 (mtm) REVERT: G 211 LEU cc_start: 0.7944 (OUTLIER) cc_final: 0.7739 (mt) REVERT: G 252 TYR cc_start: 0.8544 (m-80) cc_final: 0.7981 (m-10) REVERT: H 46 LYS cc_start: 0.7647 (ptpp) cc_final: 0.7334 (ptpp) REVERT: H 86 LYS cc_start: 0.8567 (tptt) cc_final: 0.8119 (tptt) REVERT: H 149 GLU cc_start: 0.8259 (pp20) cc_final: 0.7937 (pp20) REVERT: I 30 ASP cc_start: 0.7513 (t70) cc_final: 0.6725 (t70) REVERT: I 108 GLU cc_start: 0.7043 (pp20) cc_final: 0.6351 (pp20) REVERT: I 109 ASN cc_start: 0.8265 (m-40) cc_final: 0.7009 (m110) REVERT: I 111 ASP cc_start: 0.8572 (t0) cc_final: 0.8271 (t0) REVERT: I 129 LEU cc_start: 0.8154 (OUTLIER) cc_final: 0.7914 (mt) REVERT: I 195 GLU cc_start: 0.7972 (mm-30) cc_final: 0.7719 (tp30) REVERT: I 227 GLN cc_start: 0.7598 (pm20) cc_final: 0.7273 (pm20) REVERT: I 250 GLU cc_start: 0.7501 (mm-30) cc_final: 0.7186 (mm-30) REVERT: I 275 ASP cc_start: 0.8188 (m-30) cc_final: 0.7795 (m-30) REVERT: J 42 LYS cc_start: 0.9115 (pttm) cc_final: 0.8903 (pttt) REVERT: J 80 LYS cc_start: 0.8692 (mtmm) cc_final: 0.8397 (mtpp) REVERT: J 88 ASP cc_start: 0.8121 (t70) cc_final: 0.7733 (t0) REVERT: J 203 GLN cc_start: 0.8573 (tt0) cc_final: 0.8141 (tt0) REVERT: K 30 ASP cc_start: 0.8082 (p0) cc_final: 0.7736 (p0) REVERT: K 98 GLU cc_start: 0.7621 (tp30) cc_final: 0.7413 (tp30) REVERT: K 137 GLU cc_start: 0.7280 (mp0) cc_final: 0.6797 (mp0) REVERT: K 140 GLU cc_start: 0.7632 (tt0) cc_final: 0.7232 (tt0) REVERT: K 168 GLU cc_start: 0.8026 (tm-30) cc_final: 0.7689 (tm-30) REVERT: K 204 GLU cc_start: 0.8447 (mm-30) cc_final: 0.8127 (mm-30) REVERT: K 214 GLN cc_start: 0.9251 (OUTLIER) cc_final: 0.8478 (tt0) REVERT: L 9 VAL cc_start: 0.8835 (OUTLIER) cc_final: 0.8606 (p) REVERT: L 30 ASP cc_start: 0.8070 (t0) cc_final: 0.7637 (t0) REVERT: L 147 ASP cc_start: 0.7297 (t0) cc_final: 0.6929 (t0) REVERT: L 172 MET cc_start: 0.8295 (ptp) cc_final: 0.8038 (ptp) REVERT: L 204 GLU cc_start: 0.7787 (mp0) cc_final: 0.7236 (mp0) REVERT: L 213 LYS cc_start: 0.8073 (ttpt) cc_final: 0.7757 (ptmm) REVERT: L 214 GLN cc_start: 0.8236 (OUTLIER) cc_final: 0.8026 (mm-40) REVERT: L 241 GLU cc_start: 0.7788 (pm20) cc_final: 0.7455 (pm20) REVERT: L 245 THR cc_start: 0.8862 (OUTLIER) cc_final: 0.8582 (p) REVERT: L 266 ASN cc_start: 0.8161 (OUTLIER) cc_final: 0.7809 (p0) REVERT: L 286 GLU cc_start: 0.7861 (mp0) cc_final: 0.7535 (mp0) REVERT: M 88 ASP cc_start: 0.8128 (m-30) cc_final: 0.7828 (m-30) REVERT: M 147 ASP cc_start: 0.7893 (t70) cc_final: 0.7591 (t70) REVERT: M 186 LYS cc_start: 0.8752 (mtmm) cc_final: 0.8291 (mtmm) REVERT: M 198 GLU cc_start: 0.7540 (tm-30) cc_final: 0.7290 (pp20) REVERT: A 64 ASP cc_start: 0.8093 (p0) cc_final: 0.7798 (p0) REVERT: A 164 LYS cc_start: 0.8598 (mmmt) cc_final: 0.8268 (mmmt) REVERT: A 172 ASP cc_start: 0.7695 (p0) cc_final: 0.7312 (p0) REVERT: A 206 GLU cc_start: 0.7869 (tm-30) cc_final: 0.7642 (tm-30) REVERT: A 225 ASP cc_start: 0.7956 (m-30) cc_final: 0.7654 (p0) REVERT: A 241 LYS cc_start: 0.8782 (mmtm) cc_final: 0.8569 (mmtm) REVERT: A 248 LYS cc_start: 0.8968 (mppt) cc_final: 0.8353 (mmmt) REVERT: A 294 HIS cc_start: 0.7866 (t70) cc_final: 0.7630 (t-90) REVERT: A 311 GLN cc_start: 0.8909 (OUTLIER) cc_final: 0.8499 (pp30) REVERT: A 331 LYS cc_start: 0.8881 (mmmm) cc_final: 0.8563 (mmmm) REVERT: A 364 ASN cc_start: 0.8625 (OUTLIER) cc_final: 0.8245 (p0) REVERT: A 399 MET cc_start: 0.8381 (ptp) cc_final: 0.8160 (ptp) REVERT: A 491 LYS cc_start: 0.8206 (mmmt) cc_final: 0.7933 (tppt) REVERT: A 568 GLN cc_start: 0.8712 (OUTLIER) cc_final: 0.8256 (mp10) REVERT: A 603 LYS cc_start: 0.8537 (tppt) cc_final: 0.8305 (tppt) REVERT: A 642 SER cc_start: 0.8617 (t) cc_final: 0.8173 (p) REVERT: A 711 ASP cc_start: 0.7438 (t0) cc_final: 0.7122 (t0) REVERT: A 772 TYR cc_start: 0.8390 (m-80) cc_final: 0.8126 (m-10) REVERT: A 778 ARG cc_start: 0.8661 (mtm-85) cc_final: 0.8396 (mtp-110) REVERT: A 826 LYS cc_start: 0.8835 (pttt) cc_final: 0.8381 (ptpp) REVERT: A 862 GLU cc_start: 0.8398 (tm-30) cc_final: 0.7869 (tm-30) REVERT: A 873 GLU cc_start: 0.7543 (OUTLIER) cc_final: 0.7035 (pm20) REVERT: A 878 THR cc_start: 0.8679 (OUTLIER) cc_final: 0.8424 (p) REVERT: A 879 ASP cc_start: 0.8243 (m-30) cc_final: 0.7981 (t0) REVERT: A 914 LEU cc_start: 0.8476 (tp) cc_final: 0.8232 (tp) REVERT: A 922 ASP cc_start: 0.7480 (t70) cc_final: 0.7016 (t0) outliers start: 297 outliers final: 203 residues processed: 1610 average time/residue: 0.7007 time to fit residues: 1846.0084 Evaluate side-chains 1645 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 245 poor density : 1400 time to evaluate : 5.398 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 13 ILE Chi-restraints excluded: chain a residue 46 GLN Chi-restraints excluded: chain a residue 154 LEU Chi-restraints excluded: chain a residue 167 ASP Chi-restraints excluded: chain a residue 168 ASN Chi-restraints excluded: chain a residue 229 LYS Chi-restraints excluded: chain a residue 287 LEU Chi-restraints excluded: chain a residue 298 ASN Chi-restraints excluded: chain a residue 311 GLN Chi-restraints excluded: chain a residue 364 ASN Chi-restraints excluded: chain a residue 541 SER Chi-restraints excluded: chain a residue 568 GLN Chi-restraints excluded: chain a residue 622 GLN Chi-restraints excluded: chain a residue 662 THR Chi-restraints excluded: chain a residue 675 LYS Chi-restraints excluded: chain a residue 714 THR Chi-restraints excluded: chain a residue 725 VAL Chi-restraints excluded: chain a residue 728 VAL Chi-restraints excluded: chain a residue 745 ARG Chi-restraints excluded: chain a residue 761 THR Chi-restraints excluded: chain a residue 829 THR Chi-restraints excluded: chain a residue 841 THR Chi-restraints excluded: chain a residue 871 LYS Chi-restraints excluded: chain a residue 873 GLU Chi-restraints excluded: chain a residue 874 ASP Chi-restraints excluded: chain a residue 876 VAL Chi-restraints excluded: chain a residue 878 THR Chi-restraints excluded: chain a residue 888 THR Chi-restraints excluded: chain a residue 924 TYR Chi-restraints excluded: chain b residue 7 GLU Chi-restraints excluded: chain b residue 8 ASP Chi-restraints excluded: chain b residue 30 CYS Chi-restraints excluded: chain b residue 44 VAL Chi-restraints excluded: chain b residue 64 GLN Chi-restraints excluded: chain b residue 93 THR Chi-restraints excluded: chain b residue 153 THR Chi-restraints excluded: chain c residue 2 ARG Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 13 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 69 THR Chi-restraints excluded: chain c residue 172 GLU Chi-restraints excluded: chain c residue 182 MET Chi-restraints excluded: chain c residue 241 THR Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 52 GLU Chi-restraints excluded: chain d residue 111 GLU Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 123 LYS Chi-restraints excluded: chain d residue 187 GLU Chi-restraints excluded: chain d residue 212 ILE Chi-restraints excluded: chain e residue 5 ILE Chi-restraints excluded: chain e residue 17 SER Chi-restraints excluded: chain e residue 18 ARG Chi-restraints excluded: chain e residue 20 LYS Chi-restraints excluded: chain e residue 30 HIS Chi-restraints excluded: chain e residue 52 GLU Chi-restraints excluded: chain e residue 98 THR Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain e residue 130 SER Chi-restraints excluded: chain e residue 138 VAL Chi-restraints excluded: chain e residue 169 GLU Chi-restraints excluded: chain e residue 178 LYS Chi-restraints excluded: chain e residue 189 LYS Chi-restraints excluded: chain e residue 251 ILE Chi-restraints excluded: chain e residue 269 LYS Chi-restraints excluded: chain e residue 292 LEU Chi-restraints excluded: chain e residue 294 MET Chi-restraints excluded: chain g residue 5 LYS Chi-restraints excluded: chain g residue 50 VAL Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 83 VAL Chi-restraints excluded: chain g residue 88 ASP Chi-restraints excluded: chain g residue 108 GLU Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain g residue 156 LEU Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 206 VAL Chi-restraints excluded: chain g residue 296 ILE Chi-restraints excluded: chain h residue 1 TYR Chi-restraints excluded: chain h residue 12 ASP Chi-restraints excluded: chain h residue 36 GLU Chi-restraints excluded: chain i residue 17 ASN Chi-restraints excluded: chain i residue 22 LEU Chi-restraints excluded: chain i residue 43 THR Chi-restraints excluded: chain i residue 50 VAL Chi-restraints excluded: chain i residue 59 LYS Chi-restraints excluded: chain i residue 91 LYS Chi-restraints excluded: chain i residue 110 THR Chi-restraints excluded: chain i residue 134 VAL Chi-restraints excluded: chain i residue 164 VAL Chi-restraints excluded: chain i residue 296 ILE Chi-restraints excluded: chain j residue 13 SER Chi-restraints excluded: chain j residue 65 VAL Chi-restraints excluded: chain j residue 129 LEU Chi-restraints excluded: chain j residue 146 ASN Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 191 MET Chi-restraints excluded: chain j residue 206 VAL Chi-restraints excluded: chain j residue 300 VAL Chi-restraints excluded: chain k residue 44 VAL Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 132 ASN Chi-restraints excluded: chain k residue 191 MET Chi-restraints excluded: chain k residue 199 VAL Chi-restraints excluded: chain k residue 210 LYS Chi-restraints excluded: chain k residue 219 ASN Chi-restraints excluded: chain k residue 260 VAL Chi-restraints excluded: chain k residue 274 MET Chi-restraints excluded: chain k residue 300 VAL Chi-restraints excluded: chain l residue 5 LYS Chi-restraints excluded: chain l residue 9 VAL Chi-restraints excluded: chain l residue 22 LEU Chi-restraints excluded: chain l residue 98 GLU Chi-restraints excluded: chain l residue 145 VAL Chi-restraints excluded: chain l residue 188 GLU Chi-restraints excluded: chain l residue 245 THR Chi-restraints excluded: chain l residue 266 ASN Chi-restraints excluded: chain l residue 281 LYS Chi-restraints excluded: chain l residue 284 THR Chi-restraints excluded: chain l residue 300 VAL Chi-restraints excluded: chain m residue 9 VAL Chi-restraints excluded: chain m residue 13 SER Chi-restraints excluded: chain m residue 29 SER Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 44 VAL Chi-restraints excluded: chain m residue 91 LYS Chi-restraints excluded: chain m residue 137 GLU Chi-restraints excluded: chain m residue 156 LEU Chi-restraints excluded: chain m residue 245 THR Chi-restraints excluded: chain m residue 287 ASP Chi-restraints excluded: chain m residue 296 ILE Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 35 LYS Chi-restraints excluded: chain B residue 64 GLN Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 114 ILE Chi-restraints excluded: chain C residue 2 ARG Chi-restraints excluded: chain C residue 7 VAL Chi-restraints excluded: chain C residue 13 ASP Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 167 GLU Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain C residue 182 MET Chi-restraints excluded: chain C residue 203 THR Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 166 LEU Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 189 LYS Chi-restraints excluded: chain D residue 267 GLU Chi-restraints excluded: chain E residue 1 MET Chi-restraints excluded: chain E residue 6 LEU Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain E residue 55 SER Chi-restraints excluded: chain E residue 120 GLU Chi-restraints excluded: chain E residue 142 ASN Chi-restraints excluded: chain E residue 267 GLU Chi-restraints excluded: chain E residue 270 ARG Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 91 LYS Chi-restraints excluded: chain G residue 172 MET Chi-restraints excluded: chain G residue 211 LEU Chi-restraints excluded: chain G residue 296 ILE Chi-restraints excluded: chain H residue 1 TYR Chi-restraints excluded: chain H residue 12 ASP Chi-restraints excluded: chain H residue 36 GLU Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 146 MET Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain I residue 9 VAL Chi-restraints excluded: chain I residue 13 SER Chi-restraints excluded: chain I residue 22 LEU Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 74 LYS Chi-restraints excluded: chain I residue 91 LYS Chi-restraints excluded: chain I residue 100 SER Chi-restraints excluded: chain I residue 129 LEU Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain I residue 164 VAL Chi-restraints excluded: chain I residue 212 SER Chi-restraints excluded: chain I residue 244 THR Chi-restraints excluded: chain I residue 296 ILE Chi-restraints excluded: chain J residue 13 SER Chi-restraints excluded: chain J residue 129 LEU Chi-restraints excluded: chain J residue 146 ASN Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 211 LEU Chi-restraints excluded: chain J residue 300 VAL Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 191 MET Chi-restraints excluded: chain K residue 210 LYS Chi-restraints excluded: chain K residue 214 GLN Chi-restraints excluded: chain K residue 260 VAL Chi-restraints excluded: chain K residue 274 MET Chi-restraints excluded: chain L residue 5 LYS Chi-restraints excluded: chain L residue 9 VAL Chi-restraints excluded: chain L residue 17 ASN Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 29 SER Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 100 SER Chi-restraints excluded: chain L residue 176 VAL Chi-restraints excluded: chain L residue 188 GLU Chi-restraints excluded: chain L residue 214 GLN Chi-restraints excluded: chain L residue 245 THR Chi-restraints excluded: chain L residue 266 ASN Chi-restraints excluded: chain L residue 281 LYS Chi-restraints excluded: chain L residue 300 VAL Chi-restraints excluded: chain M residue 4 LEU Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 156 LEU Chi-restraints excluded: chain M residue 287 ASP Chi-restraints excluded: chain M residue 296 ILE Chi-restraints excluded: chain M residue 300 VAL Chi-restraints excluded: chain A residue 9 SER Chi-restraints excluded: chain A residue 17 VAL Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 238 THR Chi-restraints excluded: chain A residue 268 ILE Chi-restraints excluded: chain A residue 287 LEU Chi-restraints excluded: chain A residue 311 GLN Chi-restraints excluded: chain A residue 364 ASN Chi-restraints excluded: chain A residue 568 GLN Chi-restraints excluded: chain A residue 626 MET Chi-restraints excluded: chain A residue 662 THR Chi-restraints excluded: chain A residue 702 LYS Chi-restraints excluded: chain A residue 714 THR Chi-restraints excluded: chain A residue 725 VAL Chi-restraints excluded: chain A residue 745 ARG Chi-restraints excluded: chain A residue 871 LYS Chi-restraints excluded: chain A residue 873 GLU Chi-restraints excluded: chain A residue 876 VAL Chi-restraints excluded: chain A residue 878 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 479 optimal weight: 2.9990 chunk 309 optimal weight: 0.8980 chunk 462 optimal weight: 0.8980 chunk 233 optimal weight: 7.9990 chunk 152 optimal weight: 7.9990 chunk 150 optimal weight: 1.9990 chunk 492 optimal weight: 0.9990 chunk 527 optimal weight: 0.4980 chunk 383 optimal weight: 0.9980 chunk 72 optimal weight: 0.5980 chunk 609 optimal weight: 1.9990 overall best weight: 0.7780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 29 ASN ** h 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 48 GLN ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** j 214 GLN k 219 ASN l 288 GLN m 221 GLN ** B 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 266 ASN H 29 ASN I 55 ASN I 63 GLN ** I 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 219 ASN L 214 GLN ** L 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7727 moved from start: 0.3228 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 69125 Z= 0.232 Angle : 0.606 9.028 95066 Z= 0.326 Chirality : 0.042 0.228 10887 Planarity : 0.004 0.059 11155 Dihedral : 19.533 177.349 12404 Min Nonbonded Distance : 2.075 Molprobity Statistics. All-atom Clashscore : 13.66 Ramachandran Plot: Outliers : 0.22 % Allowed : 4.48 % Favored : 95.30 % Rotamer: Outliers : 4.20 % Allowed : 24.88 % Favored : 70.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.08 % 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: -0.84 (0.09), residues: 7796 helix: 0.63 (0.10), residues: 2732 sheet: -1.08 (0.14), residues: 1340 loop : -1.21 (0.10), residues: 3724 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP G 130 HIS 0.004 0.001 HIS a 312 PHE 0.027 0.001 PHE l 205 TYR 0.027 0.002 TYR a 772 ARG 0.009 0.000 ARG D 18 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1696 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 274 poor density : 1422 time to evaluate : 5.403 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 46 GLN cc_start: 0.8577 (OUTLIER) cc_final: 0.8139 (tp40) REVERT: a 164 LYS cc_start: 0.8543 (mmtm) cc_final: 0.8108 (mmmt) REVERT: a 172 ASP cc_start: 0.7808 (p0) cc_final: 0.7453 (p0) REVERT: a 225 ASP cc_start: 0.8043 (m-30) cc_final: 0.7823 (p0) REVERT: a 241 LYS cc_start: 0.8849 (mmtm) cc_final: 0.8423 (mmtm) REVERT: a 245 ARG cc_start: 0.7996 (ptt90) cc_final: 0.7727 (tmm-80) REVERT: a 248 LYS cc_start: 0.8718 (mppt) cc_final: 0.8055 (mmmt) REVERT: a 311 GLN cc_start: 0.8791 (OUTLIER) cc_final: 0.8440 (pp30) REVERT: a 357 MET cc_start: 0.8968 (mmm) cc_final: 0.8653 (mmm) REVERT: a 363 ASP cc_start: 0.8203 (p0) cc_final: 0.7920 (p0) REVERT: a 364 ASN cc_start: 0.8494 (OUTLIER) cc_final: 0.8042 (p0) REVERT: a 511 GLU cc_start: 0.7584 (pm20) cc_final: 0.6814 (pm20) REVERT: a 514 ASP cc_start: 0.8303 (p0) cc_final: 0.7003 (p0) REVERT: a 568 GLN cc_start: 0.8851 (OUTLIER) cc_final: 0.8518 (mp10) REVERT: a 572 LYS cc_start: 0.9052 (mmtt) cc_final: 0.8835 (mmmm) REVERT: a 585 LYS cc_start: 0.8809 (ttmm) cc_final: 0.8493 (ttpp) REVERT: a 622 GLN cc_start: 0.8151 (OUTLIER) cc_final: 0.7785 (mm-40) REVERT: a 627 GLU cc_start: 0.7902 (pp20) cc_final: 0.7554 (pp20) REVERT: a 631 GLN cc_start: 0.8372 (tp40) cc_final: 0.7902 (mm-40) REVERT: a 642 SER cc_start: 0.8673 (t) cc_final: 0.8206 (p) REVERT: a 675 LYS cc_start: 0.9053 (OUTLIER) cc_final: 0.8800 (mmmm) REVERT: a 826 LYS cc_start: 0.8887 (pttt) cc_final: 0.8447 (ptpp) REVERT: a 873 GLU cc_start: 0.7559 (OUTLIER) cc_final: 0.7034 (pm20) REVERT: a 874 ASP cc_start: 0.8285 (OUTLIER) cc_final: 0.8001 (t0) REVERT: a 878 THR cc_start: 0.8608 (OUTLIER) cc_final: 0.8297 (p) REVERT: a 879 ASP cc_start: 0.8227 (m-30) cc_final: 0.7676 (t0) REVERT: a 890 LYS cc_start: 0.8528 (mmtt) cc_final: 0.8318 (mmtt) REVERT: a 901 GLN cc_start: 0.7532 (tp-100) cc_final: 0.7242 (tp40) REVERT: a 903 GLU cc_start: 0.7889 (mp0) cc_final: 0.7447 (mp0) REVERT: a 914 LEU cc_start: 0.8487 (tp) cc_final: 0.8276 (tp) REVERT: a 916 LYS cc_start: 0.8112 (mmtm) cc_final: 0.7747 (mmtm) REVERT: b 45 ASP cc_start: 0.8284 (t0) cc_final: 0.8084 (t0) REVERT: b 70 ASN cc_start: 0.8641 (m-40) cc_final: 0.8406 (m-40) REVERT: b 96 GLU cc_start: 0.7686 (tt0) cc_final: 0.7214 (tt0) REVERT: c 48 LYS cc_start: 0.7862 (mtmm) cc_final: 0.7547 (mtmm) REVERT: c 52 TYR cc_start: 0.8606 (p90) cc_final: 0.8366 (p90) REVERT: c 70 LYS cc_start: 0.8653 (mtmt) cc_final: 0.8284 (mtmt) REVERT: c 75 ASP cc_start: 0.7554 (m-30) cc_final: 0.7185 (m-30) REVERT: c 167 GLU cc_start: 0.7536 (mp0) cc_final: 0.7288 (mp0) REVERT: c 172 GLU cc_start: 0.6672 (OUTLIER) cc_final: 0.6038 (mm-30) REVERT: c 180 GLN cc_start: 0.7867 (tt0) cc_final: 0.7665 (tt0) REVERT: c 190 GLU cc_start: 0.6516 (mm-30) cc_final: 0.6189 (mm-30) REVERT: d 20 LYS cc_start: 0.8727 (ttpp) cc_final: 0.8519 (ptpp) REVERT: d 123 LYS cc_start: 0.8435 (OUTLIER) cc_final: 0.7847 (mmmt) REVERT: d 125 ARG cc_start: 0.7248 (mtp85) cc_final: 0.6330 (mtp85) REVERT: d 135 ASP cc_start: 0.8569 (t0) cc_final: 0.8320 (t0) REVERT: d 154 LYS cc_start: 0.8227 (ptpp) cc_final: 0.7730 (ptpp) REVERT: d 163 GLU cc_start: 0.8124 (mm-30) cc_final: 0.7879 (mm-30) REVERT: d 169 GLU cc_start: 0.8103 (mm-30) cc_final: 0.7724 (mm-30) REVERT: d 178 LYS cc_start: 0.8435 (tptp) cc_final: 0.7737 (tppt) REVERT: d 182 LEU cc_start: 0.8939 (mm) cc_final: 0.8159 (mm) REVERT: d 187 GLU cc_start: 0.8314 (OUTLIER) cc_final: 0.7944 (pp20) REVERT: d 270 ARG cc_start: 0.8569 (ttm-80) cc_final: 0.8140 (ttm110) REVERT: d 278 LYS cc_start: 0.9229 (tttp) cc_final: 0.8975 (ttpp) REVERT: d 280 ASP cc_start: 0.8925 (t0) cc_final: 0.8394 (t0) REVERT: e 8 SER cc_start: 0.8051 (OUTLIER) cc_final: 0.7668 (p) REVERT: e 44 ASN cc_start: 0.8966 (p0) cc_final: 0.8593 (p0) REVERT: e 52 GLU cc_start: 0.5153 (OUTLIER) cc_final: 0.4061 (pt0) REVERT: e 59 GLU cc_start: 0.7914 (tp30) cc_final: 0.7252 (tp30) REVERT: e 75 LYS cc_start: 0.3297 (tptt) cc_final: 0.2311 (tptm) REVERT: e 99 LYS cc_start: 0.8791 (pttp) cc_final: 0.8445 (pttp) REVERT: e 100 TYR cc_start: 0.7712 (m-80) cc_final: 0.7185 (m-10) REVERT: e 127 ASP cc_start: 0.7894 (t0) cc_final: 0.7467 (t0) REVERT: e 174 LYS cc_start: 0.8916 (ttmm) cc_final: 0.8650 (ttpp) REVERT: e 183 GLU cc_start: 0.7847 (tm-30) cc_final: 0.7472 (tm-30) REVERT: e 189 LYS cc_start: 0.8449 (OUTLIER) cc_final: 0.8116 (ptpp) REVERT: e 240 PHE cc_start: 0.8576 (m-10) cc_final: 0.8254 (m-10) REVERT: e 244 ASP cc_start: 0.7897 (m-30) cc_final: 0.7520 (m-30) REVERT: e 278 LYS cc_start: 0.8870 (ttmt) cc_final: 0.8563 (mtpp) REVERT: g 15 LYS cc_start: 0.8223 (mmmt) cc_final: 0.7997 (mmmt) REVERT: g 23 MET cc_start: 0.8912 (mtm) cc_final: 0.8697 (mtp) REVERT: g 88 ASP cc_start: 0.8132 (OUTLIER) cc_final: 0.7918 (t0) REVERT: g 108 GLU cc_start: 0.7761 (OUTLIER) cc_final: 0.7262 (pm20) REVERT: g 140 GLU cc_start: 0.7493 (tp30) cc_final: 0.7137 (tp30) REVERT: g 153 SER cc_start: 0.8247 (t) cc_final: 0.7981 (p) REVERT: g 186 LYS cc_start: 0.8051 (mttp) cc_final: 0.7740 (mtpp) REVERT: g 191 MET cc_start: 0.8091 (mtm) cc_final: 0.7759 (mtm) REVERT: g 269 ASP cc_start: 0.8154 (p0) cc_final: 0.7766 (p0) REVERT: h 46 LYS cc_start: 0.7302 (ptpp) cc_final: 0.7099 (ptpp) REVERT: h 86 LYS cc_start: 0.8593 (tptt) cc_final: 0.8178 (tptt) REVERT: h 90 TYR cc_start: 0.7596 (m-80) cc_final: 0.7077 (m-80) REVERT: i 84 LYS cc_start: 0.8612 (ttmm) cc_final: 0.8142 (mtmt) REVERT: i 98 GLU cc_start: 0.7681 (tp30) cc_final: 0.7463 (tp30) REVERT: i 109 ASN cc_start: 0.8070 (m-40) cc_final: 0.7813 (m-40) REVERT: i 149 THR cc_start: 0.8865 (m) cc_final: 0.8595 (t) REVERT: i 159 GLU cc_start: 0.7558 (pm20) cc_final: 0.6941 (pp20) REVERT: i 172 MET cc_start: 0.7801 (ptp) cc_final: 0.7531 (ptp) REVERT: i 226 ASP cc_start: 0.7727 (p0) cc_final: 0.7363 (p0) REVERT: i 227 GLN cc_start: 0.7764 (pm20) cc_final: 0.7411 (pm20) REVERT: i 250 GLU cc_start: 0.7640 (mm-30) cc_final: 0.7219 (mm-30) REVERT: i 285 GLU cc_start: 0.7955 (tp30) cc_final: 0.7668 (mm-30) REVERT: j 5 LYS cc_start: 0.8418 (ttpp) cc_final: 0.8064 (ttpp) REVERT: j 23 MET cc_start: 0.8400 (mtt) cc_final: 0.8146 (mtt) REVERT: j 42 LYS cc_start: 0.9066 (pttm) cc_final: 0.8749 (pttt) REVERT: j 65 VAL cc_start: 0.8423 (OUTLIER) cc_final: 0.8065 (m) REVERT: j 88 ASP cc_start: 0.8048 (t0) cc_final: 0.7521 (t0) REVERT: j 93 GLU cc_start: 0.7671 (pm20) cc_final: 0.7451 (pm20) REVERT: j 140 GLU cc_start: 0.7633 (tt0) cc_final: 0.7220 (tt0) REVERT: j 188 GLU cc_start: 0.7766 (mt-10) cc_final: 0.7484 (mt-10) REVERT: j 221 GLN cc_start: 0.8573 (tt0) cc_final: 0.8160 (tt0) REVERT: j 250 GLU cc_start: 0.7953 (mp0) cc_final: 0.7253 (mp0) REVERT: j 262 TYR cc_start: 0.8893 (m-80) cc_final: 0.8549 (m-80) REVERT: j 267 LYS cc_start: 0.8760 (mtmm) cc_final: 0.8536 (mtmm) REVERT: j 281 LYS cc_start: 0.8169 (ttmm) cc_final: 0.7885 (mtpp) REVERT: k 30 ASP cc_start: 0.7910 (p0) cc_final: 0.7504 (p0) REVERT: k 91 LYS cc_start: 0.8363 (ttpp) cc_final: 0.8127 (ttpp) REVERT: k 140 GLU cc_start: 0.7574 (tt0) cc_final: 0.7302 (tt0) REVERT: k 207 GLU cc_start: 0.7440 (tm-30) cc_final: 0.6914 (tm-30) REVERT: k 217 ASP cc_start: 0.7448 (p0) cc_final: 0.7125 (p0) REVERT: l 9 VAL cc_start: 0.8776 (OUTLIER) cc_final: 0.8502 (p) REVERT: l 172 MET cc_start: 0.8165 (ptp) cc_final: 0.7835 (ptp) REVERT: l 266 ASN cc_start: 0.8834 (OUTLIER) cc_final: 0.8386 (p0) REVERT: m 29 SER cc_start: 0.9132 (OUTLIER) cc_final: 0.8892 (p) REVERT: m 88 ASP cc_start: 0.7940 (m-30) cc_final: 0.7684 (t0) REVERT: m 111 ASP cc_start: 0.8333 (t70) cc_final: 0.8026 (t0) REVERT: m 137 GLU cc_start: 0.7147 (OUTLIER) cc_final: 0.6614 (tp30) REVERT: m 195 GLU cc_start: 0.7374 (mm-30) cc_final: 0.7025 (mm-30) REVERT: m 245 THR cc_start: 0.8951 (OUTLIER) cc_final: 0.8749 (p) REVERT: m 252 TYR cc_start: 0.8773 (m-80) cc_final: 0.8335 (m-80) REVERT: m 281 LYS cc_start: 0.8105 (ptmm) cc_final: 0.7859 (ptmm) REVERT: B 4 GLU cc_start: 0.7657 (pt0) cc_final: 0.7321 (pm20) REVERT: B 7 GLU cc_start: 0.8137 (tt0) cc_final: 0.7881 (mt-10) REVERT: B 46 MET cc_start: 0.8671 (mtm) cc_final: 0.8366 (mtp) REVERT: B 71 MET cc_start: 0.8291 (tpp) cc_final: 0.7843 (tpt) REVERT: B 130 TYR cc_start: 0.7786 (t80) cc_final: 0.7136 (t80) REVERT: B 174 GLU cc_start: 0.7573 (mp0) cc_final: 0.6999 (mp0) REVERT: C 48 LYS cc_start: 0.8227 (mtmm) cc_final: 0.7896 (mtmm) REVERT: C 86 SER cc_start: 0.8914 (t) cc_final: 0.8678 (t) REVERT: C 105 GLU cc_start: 0.7647 (pm20) cc_final: 0.7171 (pm20) REVERT: C 167 GLU cc_start: 0.7615 (OUTLIER) cc_final: 0.7369 (mp0) REVERT: C 172 GLU cc_start: 0.6856 (OUTLIER) cc_final: 0.6328 (mm-30) REVERT: C 187 LYS cc_start: 0.8896 (ttmm) cc_final: 0.8598 (ttpp) REVERT: C 193 VAL cc_start: 0.8885 (m) cc_final: 0.8618 (p) REVERT: D 34 ASP cc_start: 0.8517 (p0) cc_final: 0.8026 (p0) REVERT: D 101 MET cc_start: 0.8684 (tpt) cc_final: 0.8358 (tpp) REVERT: D 110 ASP cc_start: 0.7847 (t0) cc_final: 0.7155 (p0) REVERT: D 119 LYS cc_start: 0.8533 (mttm) cc_final: 0.8271 (mttt) REVERT: D 135 ASP cc_start: 0.8541 (p0) cc_final: 0.8288 (p0) REVERT: D 178 LYS cc_start: 0.8372 (tptp) cc_final: 0.8049 (tptp) REVERT: D 183 GLU cc_start: 0.8673 (OUTLIER) cc_final: 0.7868 (tm-30) REVERT: D 185 GLU cc_start: 0.7956 (mm-30) cc_final: 0.7515 (mm-30) REVERT: D 191 ASP cc_start: 0.7872 (t0) cc_final: 0.7484 (t0) REVERT: D 225 SER cc_start: 0.9122 (m) cc_final: 0.8613 (t) REVERT: D 260 ASP cc_start: 0.8052 (t70) cc_final: 0.7676 (t0) REVERT: D 263 MET cc_start: 0.8457 (mtm) cc_final: 0.8195 (ptp) REVERT: D 280 ASP cc_start: 0.8364 (t0) cc_final: 0.7903 (t0) REVERT: E 40 VAL cc_start: 0.7500 (OUTLIER) cc_final: 0.7254 (p) REVERT: E 75 LYS cc_start: 0.3492 (tptp) cc_final: 0.2484 (tmtt) REVERT: E 113 LYS cc_start: 0.8942 (mtpp) cc_final: 0.8720 (mtpp) REVERT: E 124 MET cc_start: 0.8419 (ptp) cc_final: 0.7967 (ptp) REVERT: E 127 ASP cc_start: 0.7947 (t70) cc_final: 0.7598 (t0) REVERT: E 139 ASP cc_start: 0.7805 (t0) cc_final: 0.7541 (t0) REVERT: E 169 GLU cc_start: 0.7345 (tm-30) cc_final: 0.7098 (tm-30) REVERT: E 225 SER cc_start: 0.8271 (m) cc_final: 0.7540 (p) REVERT: E 267 GLU cc_start: 0.7604 (OUTLIER) cc_final: 0.7332 (pt0) REVERT: G 88 ASP cc_start: 0.8289 (t70) cc_final: 0.7858 (t0) REVERT: G 108 GLU cc_start: 0.7671 (pm20) cc_final: 0.7029 (pm20) REVERT: G 111 ASP cc_start: 0.7922 (t0) cc_final: 0.7591 (t70) REVERT: G 186 LYS cc_start: 0.8371 (mttp) cc_final: 0.8081 (mtpp) REVERT: G 191 MET cc_start: 0.8279 (mtm) cc_final: 0.7876 (mtm) REVERT: G 211 LEU cc_start: 0.7937 (OUTLIER) cc_final: 0.7727 (mt) REVERT: G 250 GLU cc_start: 0.7650 (mm-30) cc_final: 0.7326 (mm-30) REVERT: G 252 TYR cc_start: 0.8568 (m-80) cc_final: 0.8019 (m-10) REVERT: G 257 ARG cc_start: 0.7929 (mtt-85) cc_final: 0.7613 (mtt-85) REVERT: H 46 LYS cc_start: 0.7593 (ptpp) cc_final: 0.7290 (ptpp) REVERT: H 86 LYS cc_start: 0.8572 (tptt) cc_final: 0.8124 (tptt) REVERT: H 132 TYR cc_start: 0.8138 (p90) cc_final: 0.7692 (p90) REVERT: H 149 GLU cc_start: 0.8239 (pp20) cc_final: 0.7912 (pp20) REVERT: I 108 GLU cc_start: 0.7042 (pp20) cc_final: 0.6336 (pp20) REVERT: I 109 ASN cc_start: 0.8226 (m-40) cc_final: 0.6963 (m110) REVERT: I 195 GLU cc_start: 0.7923 (mm-30) cc_final: 0.7670 (tp30) REVERT: I 227 GLN cc_start: 0.7552 (pm20) cc_final: 0.7290 (pm20) REVERT: I 250 GLU cc_start: 0.7467 (mm-30) cc_final: 0.7113 (mm-30) REVERT: J 80 LYS cc_start: 0.8621 (mtmm) cc_final: 0.8330 (mtpp) REVERT: J 88 ASP cc_start: 0.8091 (t70) cc_final: 0.7701 (t0) REVERT: K 30 ASP cc_start: 0.8029 (p0) cc_final: 0.7701 (p0) REVERT: K 98 GLU cc_start: 0.7584 (tp30) cc_final: 0.7372 (tp30) REVERT: K 137 GLU cc_start: 0.7250 (mp0) cc_final: 0.6753 (mp0) REVERT: K 140 GLU cc_start: 0.7608 (tt0) cc_final: 0.7240 (tt0) REVERT: K 168 GLU cc_start: 0.8034 (tm-30) cc_final: 0.7679 (tm-30) REVERT: K 286 GLU cc_start: 0.8148 (mm-30) cc_final: 0.7848 (mp0) REVERT: L 9 VAL cc_start: 0.8779 (OUTLIER) cc_final: 0.8542 (p) REVERT: L 30 ASP cc_start: 0.8032 (t0) cc_final: 0.7600 (t0) REVERT: L 110 THR cc_start: 0.8406 (m) cc_final: 0.8169 (m) REVERT: L 119 TYR cc_start: 0.8546 (m-10) cc_final: 0.8118 (m-10) REVERT: L 147 ASP cc_start: 0.7294 (t0) cc_final: 0.6910 (t0) REVERT: L 172 MET cc_start: 0.8273 (ptp) cc_final: 0.7984 (ptp) REVERT: L 204 GLU cc_start: 0.7805 (mp0) cc_final: 0.7207 (mp0) REVERT: L 241 GLU cc_start: 0.7764 (pm20) cc_final: 0.7526 (pm20) REVERT: L 266 ASN cc_start: 0.8090 (OUTLIER) cc_final: 0.7745 (p0) REVERT: M 88 ASP cc_start: 0.8085 (m-30) cc_final: 0.7812 (m-30) REVERT: M 147 ASP cc_start: 0.7884 (t70) cc_final: 0.7585 (t70) REVERT: M 186 LYS cc_start: 0.8730 (mtmm) cc_final: 0.8238 (mtmm) REVERT: M 198 GLU cc_start: 0.7519 (tm-30) cc_final: 0.7278 (pp20) REVERT: M 262 TYR cc_start: 0.9069 (m-80) cc_final: 0.8838 (m-80) REVERT: A 46 GLN cc_start: 0.8639 (OUTLIER) cc_final: 0.8118 (tp40) REVERT: A 65 LYS cc_start: 0.8398 (tptt) cc_final: 0.8158 (tptt) REVERT: A 164 LYS cc_start: 0.8590 (mmmt) cc_final: 0.8372 (mmmt) REVERT: A 172 ASP cc_start: 0.7657 (p0) cc_final: 0.7276 (p0) REVERT: A 206 GLU cc_start: 0.7817 (tm-30) cc_final: 0.7562 (tm-30) REVERT: A 225 ASP cc_start: 0.7927 (m-30) cc_final: 0.7658 (p0) REVERT: A 241 LYS cc_start: 0.8795 (mmtm) cc_final: 0.8397 (mmtm) REVERT: A 248 LYS cc_start: 0.8948 (mppt) cc_final: 0.8314 (mmmt) REVERT: A 311 GLN cc_start: 0.8892 (OUTLIER) cc_final: 0.8647 (pp30) REVERT: A 331 LYS cc_start: 0.8877 (mmmm) cc_final: 0.8557 (mmmm) REVERT: A 364 ASN cc_start: 0.8610 (OUTLIER) cc_final: 0.8183 (p0) REVERT: A 491 LYS cc_start: 0.8142 (mmmt) cc_final: 0.7863 (tppt) REVERT: A 511 GLU cc_start: 0.7405 (pm20) cc_final: 0.7094 (pm20) REVERT: A 568 GLN cc_start: 0.8686 (OUTLIER) cc_final: 0.8232 (mp10) REVERT: A 642 SER cc_start: 0.8613 (t) cc_final: 0.8167 (p) REVERT: A 711 ASP cc_start: 0.7450 (t0) cc_final: 0.7112 (t0) REVERT: A 826 LYS cc_start: 0.8797 (pttt) cc_final: 0.8343 (ptpp) REVERT: A 862 GLU cc_start: 0.8420 (tm-30) cc_final: 0.7859 (tm-30) REVERT: A 873 GLU cc_start: 0.7617 (OUTLIER) cc_final: 0.7199 (pm20) REVERT: A 878 THR cc_start: 0.8662 (OUTLIER) cc_final: 0.8417 (p) REVERT: A 879 ASP cc_start: 0.8227 (m-30) cc_final: 0.7941 (t0) REVERT: A 914 LEU cc_start: 0.8454 (tp) cc_final: 0.8220 (tp) outliers start: 274 outliers final: 194 residues processed: 1590 average time/residue: 0.7062 time to fit residues: 1838.8415 Evaluate side-chains 1627 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 231 poor density : 1396 time to evaluate : 5.383 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 13 ILE Chi-restraints excluded: chain a residue 46 GLN Chi-restraints excluded: chain a residue 154 LEU Chi-restraints excluded: chain a residue 168 ASN Chi-restraints excluded: chain a residue 298 ASN Chi-restraints excluded: chain a residue 311 GLN Chi-restraints excluded: chain a residue 364 ASN Chi-restraints excluded: chain a residue 408 LYS Chi-restraints excluded: chain a residue 541 SER Chi-restraints excluded: chain a residue 568 GLN Chi-restraints excluded: chain a residue 622 GLN Chi-restraints excluded: chain a residue 662 THR Chi-restraints excluded: chain a residue 675 LYS Chi-restraints excluded: chain a residue 725 VAL Chi-restraints excluded: chain a residue 728 VAL Chi-restraints excluded: chain a residue 745 ARG Chi-restraints excluded: chain a residue 761 THR Chi-restraints excluded: chain a residue 829 THR Chi-restraints excluded: chain a residue 841 THR Chi-restraints excluded: chain a residue 871 LYS Chi-restraints excluded: chain a residue 873 GLU Chi-restraints excluded: chain a residue 874 ASP Chi-restraints excluded: chain a residue 876 VAL Chi-restraints excluded: chain a residue 878 THR Chi-restraints excluded: chain a residue 888 THR Chi-restraints excluded: chain a residue 924 TYR Chi-restraints excluded: chain b residue 7 GLU Chi-restraints excluded: chain b residue 30 CYS Chi-restraints excluded: chain b residue 44 VAL Chi-restraints excluded: chain b residue 68 LYS Chi-restraints excluded: chain b residue 85 GLN Chi-restraints excluded: chain b residue 93 THR Chi-restraints excluded: chain b residue 153 THR Chi-restraints excluded: chain c residue 2 ARG Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 13 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 69 THR Chi-restraints excluded: chain c residue 172 GLU Chi-restraints excluded: chain c residue 182 MET Chi-restraints excluded: chain c residue 241 THR Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 52 GLU Chi-restraints excluded: chain d residue 111 GLU Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 123 LYS Chi-restraints excluded: chain d residue 127 ASP Chi-restraints excluded: chain d residue 187 GLU Chi-restraints excluded: chain d residue 212 ILE Chi-restraints excluded: chain e residue 5 ILE Chi-restraints excluded: chain e residue 8 SER Chi-restraints excluded: chain e residue 17 SER Chi-restraints excluded: chain e residue 18 ARG Chi-restraints excluded: chain e residue 52 GLU Chi-restraints excluded: chain e residue 98 THR Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain e residue 138 VAL Chi-restraints excluded: chain e residue 178 LYS Chi-restraints excluded: chain e residue 189 LYS Chi-restraints excluded: chain e residue 251 ILE Chi-restraints excluded: chain e residue 269 LYS Chi-restraints excluded: chain e residue 292 LEU Chi-restraints excluded: chain e residue 294 MET Chi-restraints excluded: chain g residue 5 LYS Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 83 VAL Chi-restraints excluded: chain g residue 88 ASP Chi-restraints excluded: chain g residue 108 GLU Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain g residue 206 VAL Chi-restraints excluded: chain g residue 296 ILE Chi-restraints excluded: chain h residue 1 TYR Chi-restraints excluded: chain h residue 12 ASP Chi-restraints excluded: chain h residue 36 GLU Chi-restraints excluded: chain h residue 102 ILE Chi-restraints excluded: chain h residue 105 CYS Chi-restraints excluded: chain i residue 17 ASN Chi-restraints excluded: chain i residue 22 LEU Chi-restraints excluded: chain i residue 43 THR Chi-restraints excluded: chain i residue 50 VAL Chi-restraints excluded: chain i residue 59 LYS Chi-restraints excluded: chain i residue 91 LYS Chi-restraints excluded: chain i residue 105 THR Chi-restraints excluded: chain i residue 134 VAL Chi-restraints excluded: chain i residue 164 VAL Chi-restraints excluded: chain i residue 296 ILE Chi-restraints excluded: chain j residue 13 SER Chi-restraints excluded: chain j residue 65 VAL Chi-restraints excluded: chain j residue 129 LEU Chi-restraints excluded: chain j residue 137 GLU Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 191 MET Chi-restraints excluded: chain j residue 206 VAL Chi-restraints excluded: chain j residue 300 VAL Chi-restraints excluded: chain k residue 44 VAL Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 132 ASN Chi-restraints excluded: chain k residue 146 ASN Chi-restraints excluded: chain k residue 191 MET Chi-restraints excluded: chain k residue 199 VAL Chi-restraints excluded: chain k residue 210 LYS Chi-restraints excluded: chain k residue 219 ASN Chi-restraints excluded: chain k residue 241 GLU Chi-restraints excluded: chain k residue 260 VAL Chi-restraints excluded: chain k residue 274 MET Chi-restraints excluded: chain k residue 300 VAL Chi-restraints excluded: chain l residue 5 LYS Chi-restraints excluded: chain l residue 9 VAL Chi-restraints excluded: chain l residue 98 GLU Chi-restraints excluded: chain l residue 145 VAL Chi-restraints excluded: chain l residue 188 GLU Chi-restraints excluded: chain l residue 245 THR Chi-restraints excluded: chain l residue 266 ASN Chi-restraints excluded: chain l residue 284 THR Chi-restraints excluded: chain l residue 300 VAL Chi-restraints excluded: chain m residue 4 LEU Chi-restraints excluded: chain m residue 9 VAL Chi-restraints excluded: chain m residue 13 SER Chi-restraints excluded: chain m residue 29 SER Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 44 VAL Chi-restraints excluded: chain m residue 91 LYS Chi-restraints excluded: chain m residue 137 GLU Chi-restraints excluded: chain m residue 156 LEU Chi-restraints excluded: chain m residue 206 VAL Chi-restraints excluded: chain m residue 245 THR Chi-restraints excluded: chain m residue 287 ASP Chi-restraints excluded: chain m residue 296 ILE Chi-restraints excluded: chain B residue 96 GLU Chi-restraints excluded: chain B residue 114 ILE Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain C residue 2 ARG Chi-restraints excluded: chain C residue 7 VAL Chi-restraints excluded: chain C residue 13 ASP Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 167 GLU Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain C residue 203 THR Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 166 LEU Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 189 LYS Chi-restraints excluded: chain D residue 267 GLU Chi-restraints excluded: chain E residue 1 MET Chi-restraints excluded: chain E residue 6 LEU Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain E residue 55 SER Chi-restraints excluded: chain E residue 126 VAL Chi-restraints excluded: chain E residue 130 SER Chi-restraints excluded: chain E residue 142 ASN Chi-restraints excluded: chain E residue 267 GLU Chi-restraints excluded: chain E residue 270 ARG Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 91 LYS Chi-restraints excluded: chain G residue 172 MET Chi-restraints excluded: chain G residue 211 LEU Chi-restraints excluded: chain G residue 296 ILE Chi-restraints excluded: chain H residue 1 TYR Chi-restraints excluded: chain H residue 12 ASP Chi-restraints excluded: chain H residue 36 GLU Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 146 MET Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain I residue 9 VAL Chi-restraints excluded: chain I residue 13 SER Chi-restraints excluded: chain I residue 22 LEU Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 74 LYS Chi-restraints excluded: chain I residue 91 LYS Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain I residue 164 VAL Chi-restraints excluded: chain I residue 212 SER Chi-restraints excluded: chain I residue 296 ILE Chi-restraints excluded: chain J residue 13 SER Chi-restraints excluded: chain J residue 129 LEU Chi-restraints excluded: chain J residue 146 ASN Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 192 LEU Chi-restraints excluded: chain J residue 211 LEU Chi-restraints excluded: chain J residue 300 VAL Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 186 LYS Chi-restraints excluded: chain K residue 191 MET Chi-restraints excluded: chain K residue 210 LYS Chi-restraints excluded: chain K residue 219 ASN Chi-restraints excluded: chain K residue 260 VAL Chi-restraints excluded: chain K residue 274 MET Chi-restraints excluded: chain L residue 5 LYS Chi-restraints excluded: chain L residue 9 VAL Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 100 SER Chi-restraints excluded: chain L residue 214 GLN Chi-restraints excluded: chain L residue 266 ASN Chi-restraints excluded: chain L residue 281 LYS Chi-restraints excluded: chain L residue 300 VAL Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 287 ASP Chi-restraints excluded: chain M residue 296 ILE Chi-restraints excluded: chain M residue 300 VAL Chi-restraints excluded: chain A residue 9 SER Chi-restraints excluded: chain A residue 17 VAL Chi-restraints excluded: chain A residue 46 GLN Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 66 VAL Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 238 THR Chi-restraints excluded: chain A residue 268 ILE Chi-restraints excluded: chain A residue 311 GLN Chi-restraints excluded: chain A residue 364 ASN Chi-restraints excluded: chain A residue 568 GLN Chi-restraints excluded: chain A residue 662 THR Chi-restraints excluded: chain A residue 702 LYS Chi-restraints excluded: chain A residue 725 VAL Chi-restraints excluded: chain A residue 745 ARG Chi-restraints excluded: chain A residue 871 LYS Chi-restraints excluded: chain A residue 873 GLU Chi-restraints excluded: chain A residue 876 VAL Chi-restraints excluded: chain A residue 878 THR Chi-restraints excluded: chain A residue 924 TYR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 704 optimal weight: 2.9990 chunk 742 optimal weight: 3.9990 chunk 677 optimal weight: 1.9990 chunk 722 optimal weight: 2.9990 chunk 434 optimal weight: 0.6980 chunk 314 optimal weight: 4.9990 chunk 567 optimal weight: 0.6980 chunk 221 optimal weight: 1.9990 chunk 652 optimal weight: 0.8980 chunk 682 optimal weight: 0.9990 chunk 719 optimal weight: 0.9990 overall best weight: 0.8584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 199 ASN ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 29 ASN i 48 GLN ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** l 288 GLN ** B 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 55 ASN ** I 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 219 ASN L 17 ASN ** L 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7727 moved from start: 0.3286 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 69125 Z= 0.244 Angle : 0.617 8.627 95066 Z= 0.331 Chirality : 0.042 0.245 10887 Planarity : 0.004 0.058 11155 Dihedral : 19.532 177.064 12397 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 13.85 Ramachandran Plot: Outliers : 0.22 % Allowed : 4.53 % Favored : 95.25 % Rotamer: Outliers : 4.06 % Allowed : 25.08 % Favored : 70.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.08 % 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: -0.81 (0.09), residues: 7796 helix: 0.65 (0.10), residues: 2729 sheet: -1.03 (0.14), residues: 1308 loop : -1.21 (0.10), residues: 3759 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP G 130 HIS 0.004 0.001 HIS a 312 PHE 0.036 0.001 PHE a 776 TYR 0.043 0.002 TYR d 100 ARG 0.008 0.000 ARG D 18 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1663 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 265 poor density : 1398 time to evaluate : 5.379 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: a 46 GLN cc_start: 0.8555 (OUTLIER) cc_final: 0.8155 (tp40) REVERT: a 164 LYS cc_start: 0.8547 (mmtm) cc_final: 0.8118 (mmmt) REVERT: a 172 ASP cc_start: 0.7804 (p0) cc_final: 0.7450 (p0) REVERT: a 225 ASP cc_start: 0.8045 (m-30) cc_final: 0.7831 (p0) REVERT: a 241 LYS cc_start: 0.8844 (mmtm) cc_final: 0.8437 (mmtm) REVERT: a 245 ARG cc_start: 0.7998 (ptt90) cc_final: 0.7719 (tmm-80) REVERT: a 247 ARG cc_start: 0.8581 (OUTLIER) cc_final: 0.8038 (mtm-85) REVERT: a 248 LYS cc_start: 0.8722 (mppt) cc_final: 0.8145 (mmmt) REVERT: a 263 ASP cc_start: 0.8674 (OUTLIER) cc_final: 0.8474 (t0) REVERT: a 311 GLN cc_start: 0.8793 (OUTLIER) cc_final: 0.8580 (pp30) REVERT: a 322 LYS cc_start: 0.8956 (mtpp) cc_final: 0.8705 (mttp) REVERT: a 357 MET cc_start: 0.8972 (mmm) cc_final: 0.8664 (mmm) REVERT: a 363 ASP cc_start: 0.8193 (p0) cc_final: 0.7918 (p0) REVERT: a 364 ASN cc_start: 0.8491 (OUTLIER) cc_final: 0.8060 (p0) REVERT: a 511 GLU cc_start: 0.7592 (pm20) cc_final: 0.6820 (pm20) REVERT: a 514 ASP cc_start: 0.8303 (p0) cc_final: 0.7008 (p0) REVERT: a 568 GLN cc_start: 0.8850 (OUTLIER) cc_final: 0.8497 (mp10) REVERT: a 572 LYS cc_start: 0.9055 (mmtt) cc_final: 0.8828 (mmmm) REVERT: a 585 LYS cc_start: 0.8807 (ttmm) cc_final: 0.8496 (ttpp) REVERT: a 622 GLN cc_start: 0.8121 (OUTLIER) cc_final: 0.7743 (mm-40) REVERT: a 627 GLU cc_start: 0.7898 (pp20) cc_final: 0.7523 (pp20) REVERT: a 631 GLN cc_start: 0.8372 (tp40) cc_final: 0.7923 (mm-40) REVERT: a 642 SER cc_start: 0.8686 (t) cc_final: 0.8212 (p) REVERT: a 675 LYS cc_start: 0.9038 (OUTLIER) cc_final: 0.8790 (mmmm) REVERT: a 826 LYS cc_start: 0.8868 (pttt) cc_final: 0.8435 (ptpp) REVERT: a 873 GLU cc_start: 0.7569 (OUTLIER) cc_final: 0.7033 (pm20) REVERT: a 874 ASP cc_start: 0.8309 (OUTLIER) cc_final: 0.8048 (t0) REVERT: a 878 THR cc_start: 0.8613 (OUTLIER) cc_final: 0.8307 (p) REVERT: a 879 ASP cc_start: 0.8227 (m-30) cc_final: 0.7651 (t0) REVERT: a 890 LYS cc_start: 0.8523 (mmtt) cc_final: 0.8306 (mmtt) REVERT: a 901 GLN cc_start: 0.7555 (tp-100) cc_final: 0.7244 (tp40) REVERT: a 903 GLU cc_start: 0.7937 (mp0) cc_final: 0.7440 (mp0) REVERT: a 914 LEU cc_start: 0.8495 (tp) cc_final: 0.8287 (tp) REVERT: b 3 LYS cc_start: 0.8073 (tttp) cc_final: 0.7737 (tttp) REVERT: b 45 ASP cc_start: 0.8298 (t0) cc_final: 0.8077 (t0) REVERT: b 70 ASN cc_start: 0.8644 (m-40) cc_final: 0.8406 (m-40) REVERT: b 96 GLU cc_start: 0.7679 (tt0) cc_final: 0.7226 (tt0) REVERT: b 174 GLU cc_start: 0.7421 (mp0) cc_final: 0.6739 (mp0) REVERT: c 48 LYS cc_start: 0.7851 (mtmm) cc_final: 0.7588 (mtmm) REVERT: c 52 TYR cc_start: 0.8592 (p90) cc_final: 0.8349 (p90) REVERT: c 70 LYS cc_start: 0.8651 (mtmt) cc_final: 0.8301 (mtmt) REVERT: c 75 ASP cc_start: 0.7540 (m-30) cc_final: 0.7170 (m-30) REVERT: c 167 GLU cc_start: 0.7571 (mp0) cc_final: 0.7317 (mp0) REVERT: c 172 GLU cc_start: 0.6643 (OUTLIER) cc_final: 0.6007 (mm-30) REVERT: c 180 GLN cc_start: 0.7870 (tt0) cc_final: 0.7665 (tt0) REVERT: c 190 GLU cc_start: 0.6493 (mm-30) cc_final: 0.6225 (mm-30) REVERT: d 20 LYS cc_start: 0.8709 (ttpp) cc_final: 0.8484 (ptpp) REVERT: d 98 THR cc_start: 0.7292 (p) cc_final: 0.5544 (t) REVERT: d 102 GLN cc_start: 0.7447 (OUTLIER) cc_final: 0.6077 (mp10) REVERT: d 123 LYS cc_start: 0.8437 (OUTLIER) cc_final: 0.7866 (mmmt) REVERT: d 125 ARG cc_start: 0.7383 (mtp85) cc_final: 0.6806 (mtt180) REVERT: d 135 ASP cc_start: 0.8570 (t0) cc_final: 0.8295 (t0) REVERT: d 163 GLU cc_start: 0.8200 (mm-30) cc_final: 0.7944 (mm-30) REVERT: d 178 LYS cc_start: 0.8443 (tptp) cc_final: 0.7913 (mmmt) REVERT: d 182 LEU cc_start: 0.8913 (mm) cc_final: 0.8592 (mm) REVERT: d 187 GLU cc_start: 0.8320 (OUTLIER) cc_final: 0.7714 (pp20) REVERT: d 244 ASP cc_start: 0.7661 (p0) cc_final: 0.7014 (p0) REVERT: d 270 ARG cc_start: 0.8566 (ttm-80) cc_final: 0.8145 (ttm110) REVERT: d 278 LYS cc_start: 0.9226 (tttp) cc_final: 0.8976 (ttpp) REVERT: d 280 ASP cc_start: 0.8912 (t0) cc_final: 0.8382 (t0) REVERT: e 8 SER cc_start: 0.8046 (OUTLIER) cc_final: 0.7650 (p) REVERT: e 44 ASN cc_start: 0.8970 (p0) cc_final: 0.8596 (p0) REVERT: e 52 GLU cc_start: 0.5239 (OUTLIER) cc_final: 0.4127 (pt0) REVERT: e 59 GLU cc_start: 0.7929 (tp30) cc_final: 0.7253 (tp30) REVERT: e 75 LYS cc_start: 0.3414 (tptt) cc_final: 0.2355 (tptm) REVERT: e 99 LYS cc_start: 0.8782 (pttp) cc_final: 0.8479 (pttp) REVERT: e 100 TYR cc_start: 0.7684 (m-80) cc_final: 0.7191 (m-10) REVERT: e 124 MET cc_start: 0.8305 (ptp) cc_final: 0.8013 (ptm) REVERT: e 127 ASP cc_start: 0.7877 (t0) cc_final: 0.7452 (t0) REVERT: e 169 GLU cc_start: 0.7626 (tp30) cc_final: 0.6411 (tp30) REVERT: e 174 LYS cc_start: 0.8868 (ttmm) cc_final: 0.8574 (ttpp) REVERT: e 183 GLU cc_start: 0.7841 (tm-30) cc_final: 0.7471 (tm-30) REVERT: e 189 LYS cc_start: 0.8463 (OUTLIER) cc_final: 0.8125 (ptpp) REVERT: e 240 PHE cc_start: 0.8593 (m-10) cc_final: 0.8083 (m-10) REVERT: e 244 ASP cc_start: 0.7814 (m-30) cc_final: 0.7240 (m-30) REVERT: e 278 LYS cc_start: 0.8868 (ttmt) cc_final: 0.8548 (mtpp) REVERT: g 88 ASP cc_start: 0.8133 (OUTLIER) cc_final: 0.7909 (t0) REVERT: g 108 GLU cc_start: 0.7718 (OUTLIER) cc_final: 0.7237 (pm20) REVERT: g 140 GLU cc_start: 0.7469 (tp30) cc_final: 0.7117 (tp30) REVERT: g 153 SER cc_start: 0.8247 (t) cc_final: 0.7965 (p) REVERT: g 168 GLU cc_start: 0.7406 (tt0) cc_final: 0.7125 (tt0) REVERT: g 171 ASP cc_start: 0.8130 (t0) cc_final: 0.7506 (m-30) REVERT: g 186 LYS cc_start: 0.8048 (mttp) cc_final: 0.7752 (mtpp) REVERT: g 191 MET cc_start: 0.8098 (mtm) cc_final: 0.7694 (mtm) REVERT: g 198 GLU cc_start: 0.8016 (tm-30) cc_final: 0.7693 (tm-30) REVERT: g 204 GLU cc_start: 0.7790 (mt-10) cc_final: 0.7257 (mp0) REVERT: h 46 LYS cc_start: 0.7289 (ptpp) cc_final: 0.7083 (ptpp) REVERT: h 86 LYS cc_start: 0.8607 (tptt) cc_final: 0.8231 (tptt) REVERT: h 90 TYR cc_start: 0.7582 (m-80) cc_final: 0.7073 (m-80) REVERT: i 84 LYS cc_start: 0.8609 (ttmm) cc_final: 0.8131 (mtmt) REVERT: i 98 GLU cc_start: 0.7671 (tp30) cc_final: 0.7464 (tp30) REVERT: i 109 ASN cc_start: 0.8055 (m-40) cc_final: 0.7807 (m-40) REVERT: i 149 THR cc_start: 0.8872 (m) cc_final: 0.8611 (t) REVERT: i 159 GLU cc_start: 0.7561 (pm20) cc_final: 0.6947 (pp20) REVERT: i 172 MET cc_start: 0.7804 (ptp) cc_final: 0.7547 (ptp) REVERT: i 226 ASP cc_start: 0.7710 (p0) cc_final: 0.7285 (p0) REVERT: i 227 GLN cc_start: 0.7747 (pm20) cc_final: 0.7335 (pm20) REVERT: i 250 GLU cc_start: 0.7648 (mm-30) cc_final: 0.7227 (mm-30) REVERT: i 283 LEU cc_start: 0.8511 (mp) cc_final: 0.8077 (mp) REVERT: i 285 GLU cc_start: 0.7944 (tp30) cc_final: 0.7650 (mm-30) REVERT: j 23 MET cc_start: 0.8404 (mtt) cc_final: 0.8154 (mtt) REVERT: j 42 LYS cc_start: 0.9068 (pttm) cc_final: 0.8768 (pttt) REVERT: j 65 VAL cc_start: 0.8435 (OUTLIER) cc_final: 0.8063 (m) REVERT: j 88 ASP cc_start: 0.8010 (t0) cc_final: 0.7482 (t0) REVERT: j 93 GLU cc_start: 0.7665 (pm20) cc_final: 0.7439 (pm20) REVERT: j 221 GLN cc_start: 0.8571 (tt0) cc_final: 0.8160 (tt0) REVERT: j 250 GLU cc_start: 0.7944 (mp0) cc_final: 0.7069 (mp0) REVERT: j 262 TYR cc_start: 0.8890 (m-80) cc_final: 0.8582 (m-80) REVERT: k 30 ASP cc_start: 0.7898 (p0) cc_final: 0.7514 (p0) REVERT: k 91 LYS cc_start: 0.8365 (OUTLIER) cc_final: 0.8126 (ttpp) REVERT: k 140 GLU cc_start: 0.7582 (tt0) cc_final: 0.7283 (tt0) REVERT: k 195 GLU cc_start: 0.7335 (mm-30) cc_final: 0.7036 (mm-30) REVERT: k 207 GLU cc_start: 0.7448 (tm-30) cc_final: 0.6933 (tm-30) REVERT: k 217 ASP cc_start: 0.7394 (p0) cc_final: 0.7115 (p0) REVERT: l 9 VAL cc_start: 0.8775 (OUTLIER) cc_final: 0.8503 (p) REVERT: l 147 ASP cc_start: 0.7282 (t0) cc_final: 0.6886 (t0) REVERT: l 172 MET cc_start: 0.8136 (ptp) cc_final: 0.7826 (ptp) REVERT: l 266 ASN cc_start: 0.8822 (OUTLIER) cc_final: 0.8368 (p0) REVERT: m 29 SER cc_start: 0.9115 (OUTLIER) cc_final: 0.8875 (p) REVERT: m 88 ASP cc_start: 0.7945 (m-30) cc_final: 0.7683 (t0) REVERT: m 111 ASP cc_start: 0.8326 (t70) cc_final: 0.8015 (t0) REVERT: m 137 GLU cc_start: 0.7117 (OUTLIER) cc_final: 0.6592 (tp30) REVERT: m 195 GLU cc_start: 0.7356 (mm-30) cc_final: 0.7009 (mm-30) REVERT: m 252 TYR cc_start: 0.8782 (m-80) cc_final: 0.8273 (m-10) REVERT: m 281 LYS cc_start: 0.8100 (ptmm) cc_final: 0.7859 (ptmm) REVERT: B 4 GLU cc_start: 0.7589 (pt0) cc_final: 0.7332 (pm20) REVERT: B 7 GLU cc_start: 0.8108 (tt0) cc_final: 0.7815 (mt-10) REVERT: B 71 MET cc_start: 0.8287 (tpp) cc_final: 0.7841 (tpt) REVERT: B 130 TYR cc_start: 0.7721 (t80) cc_final: 0.7064 (t80) REVERT: B 174 GLU cc_start: 0.7570 (mp0) cc_final: 0.7006 (mp0) REVERT: C 48 LYS cc_start: 0.8216 (mtmm) cc_final: 0.7888 (mtmm) REVERT: C 86 SER cc_start: 0.8920 (t) cc_final: 0.8685 (t) REVERT: C 105 GLU cc_start: 0.7651 (pm20) cc_final: 0.7237 (pm20) REVERT: C 167 GLU cc_start: 0.7668 (OUTLIER) cc_final: 0.7392 (mp0) REVERT: C 172 GLU cc_start: 0.6824 (OUTLIER) cc_final: 0.6283 (mm-30) REVERT: C 187 LYS cc_start: 0.8891 (ttmm) cc_final: 0.8586 (ttpp) REVERT: C 193 VAL cc_start: 0.8893 (m) cc_final: 0.8617 (p) REVERT: C 198 MET cc_start: 0.7490 (mtp) cc_final: 0.7277 (mmm) REVERT: D 34 ASP cc_start: 0.8523 (p0) cc_final: 0.7990 (p0) REVERT: D 101 MET cc_start: 0.8690 (tpt) cc_final: 0.8475 (tpp) REVERT: D 110 ASP cc_start: 0.7843 (t0) cc_final: 0.7305 (p0) REVERT: D 119 LYS cc_start: 0.8523 (mttm) cc_final: 0.8259 (mttt) REVERT: D 135 ASP cc_start: 0.8549 (p0) cc_final: 0.8306 (p0) REVERT: D 178 LYS cc_start: 0.8330 (tptp) cc_final: 0.8021 (tptp) REVERT: D 183 GLU cc_start: 0.8683 (OUTLIER) cc_final: 0.7839 (tm-30) REVERT: D 185 GLU cc_start: 0.7948 (mm-30) cc_final: 0.7500 (mm-30) REVERT: D 191 ASP cc_start: 0.7859 (t0) cc_final: 0.7400 (t0) REVERT: D 225 SER cc_start: 0.9129 (m) cc_final: 0.8623 (t) REVERT: D 260 ASP cc_start: 0.8078 (t70) cc_final: 0.7695 (t0) REVERT: D 263 MET cc_start: 0.8385 (mtm) cc_final: 0.8154 (ptp) REVERT: D 280 ASP cc_start: 0.8317 (t0) cc_final: 0.8033 (t0) REVERT: E 40 VAL cc_start: 0.7473 (OUTLIER) cc_final: 0.7191 (p) REVERT: E 75 LYS cc_start: 0.3332 (tptp) cc_final: 0.2423 (tmtt) REVERT: E 113 LYS cc_start: 0.8937 (mtpp) cc_final: 0.8708 (mtpp) REVERT: E 124 MET cc_start: 0.8399 (ptp) cc_final: 0.7967 (ptp) REVERT: E 127 ASP cc_start: 0.7950 (t70) cc_final: 0.7686 (t0) REVERT: E 139 ASP cc_start: 0.7874 (t0) cc_final: 0.7597 (t0) REVERT: E 169 GLU cc_start: 0.7343 (tm-30) cc_final: 0.7104 (tm-30) REVERT: E 225 SER cc_start: 0.8272 (m) cc_final: 0.7597 (t) REVERT: E 267 GLU cc_start: 0.7618 (OUTLIER) cc_final: 0.7351 (pt0) REVERT: G 88 ASP cc_start: 0.8281 (t70) cc_final: 0.7881 (t0) REVERT: G 108 GLU cc_start: 0.7592 (pm20) cc_final: 0.6973 (pm20) REVERT: G 111 ASP cc_start: 0.7866 (t0) cc_final: 0.7516 (t70) REVERT: G 171 ASP cc_start: 0.8144 (t0) cc_final: 0.7905 (t70) REVERT: G 186 LYS cc_start: 0.8361 (mttp) cc_final: 0.8082 (mtpp) REVERT: G 191 MET cc_start: 0.8257 (mtm) cc_final: 0.7857 (mtm) REVERT: G 211 LEU cc_start: 0.7931 (OUTLIER) cc_final: 0.7718 (mt) REVERT: G 250 GLU cc_start: 0.7639 (mm-30) cc_final: 0.7324 (mm-30) REVERT: G 252 TYR cc_start: 0.8569 (m-80) cc_final: 0.8013 (m-10) REVERT: G 257 ARG cc_start: 0.7905 (mtt-85) cc_final: 0.7622 (mtt-85) REVERT: H 46 LYS cc_start: 0.7589 (ptpp) cc_final: 0.7297 (ptpp) REVERT: H 86 LYS cc_start: 0.8582 (tptt) cc_final: 0.8124 (tptt) REVERT: H 132 TYR cc_start: 0.8158 (p90) cc_final: 0.7702 (p90) REVERT: H 149 GLU cc_start: 0.8252 (pp20) cc_final: 0.7911 (pp20) REVERT: I 108 GLU cc_start: 0.7058 (pp20) cc_final: 0.6360 (pp20) REVERT: I 109 ASN cc_start: 0.8225 (m-40) cc_final: 0.6960 (m110) REVERT: I 195 GLU cc_start: 0.7907 (mm-30) cc_final: 0.7644 (tp30) REVERT: I 227 GLN cc_start: 0.7557 (pm20) cc_final: 0.7301 (pm20) REVERT: I 250 GLU cc_start: 0.7477 (mm-30) cc_final: 0.7059 (mm-30) REVERT: J 80 LYS cc_start: 0.8630 (mtmm) cc_final: 0.8345 (mtpp) REVERT: J 88 ASP cc_start: 0.8081 (t70) cc_final: 0.7682 (t0) REVERT: K 30 ASP cc_start: 0.7988 (p0) cc_final: 0.7696 (p0) REVERT: K 93 GLU cc_start: 0.7432 (pm20) cc_final: 0.7112 (pm20) REVERT: K 98 GLU cc_start: 0.7592 (tp30) cc_final: 0.7387 (tp30) REVERT: K 137 GLU cc_start: 0.7262 (mp0) cc_final: 0.6770 (mp0) REVERT: K 140 GLU cc_start: 0.7614 (tt0) cc_final: 0.7240 (tt0) REVERT: K 168 GLU cc_start: 0.8039 (tm-30) cc_final: 0.7671 (tm-30) REVERT: K 214 GLN cc_start: 0.9273 (OUTLIER) cc_final: 0.8518 (tt0) REVERT: K 257 ARG cc_start: 0.8539 (ttm110) cc_final: 0.8274 (ttm110) REVERT: K 286 GLU cc_start: 0.8186 (mm-30) cc_final: 0.7833 (mp0) REVERT: L 30 ASP cc_start: 0.8041 (t0) cc_final: 0.7588 (t0) REVERT: L 119 TYR cc_start: 0.8547 (m-10) cc_final: 0.8137 (m-10) REVERT: L 147 ASP cc_start: 0.7318 (t0) cc_final: 0.6927 (t0) REVERT: L 172 MET cc_start: 0.8241 (ptp) cc_final: 0.8024 (ptp) REVERT: L 204 GLU cc_start: 0.7771 (mp0) cc_final: 0.7235 (mp0) REVERT: L 214 GLN cc_start: 0.8107 (OUTLIER) cc_final: 0.7757 (mm-40) REVERT: L 245 THR cc_start: 0.8832 (OUTLIER) cc_final: 0.8552 (p) REVERT: L 286 GLU cc_start: 0.7823 (mp0) cc_final: 0.7534 (mp0) REVERT: M 88 ASP cc_start: 0.8088 (m-30) cc_final: 0.7832 (m-30) REVERT: M 186 LYS cc_start: 0.8731 (mtmm) cc_final: 0.8233 (mtmm) REVERT: M 198 GLU cc_start: 0.7498 (tm-30) cc_final: 0.7261 (pp20) REVERT: M 262 TYR cc_start: 0.9055 (m-80) cc_final: 0.8802 (m-80) REVERT: M 286 GLU cc_start: 0.7908 (pt0) cc_final: 0.7496 (pm20) REVERT: A 46 GLN cc_start: 0.8619 (OUTLIER) cc_final: 0.8047 (tp40) REVERT: A 65 LYS cc_start: 0.8361 (tptt) cc_final: 0.8118 (tptt) REVERT: A 164 LYS cc_start: 0.8580 (mmmt) cc_final: 0.8364 (mmmt) REVERT: A 172 ASP cc_start: 0.7644 (p0) cc_final: 0.7268 (p0) REVERT: A 206 GLU cc_start: 0.7821 (tm-30) cc_final: 0.7558 (tm-30) REVERT: A 225 ASP cc_start: 0.7930 (m-30) cc_final: 0.7662 (p0) REVERT: A 241 LYS cc_start: 0.8806 (mmtm) cc_final: 0.8552 (mmtm) REVERT: A 248 LYS cc_start: 0.8945 (mppt) cc_final: 0.8368 (mmmt) REVERT: A 311 GLN cc_start: 0.8893 (OUTLIER) cc_final: 0.8653 (pp30) REVERT: A 331 LYS cc_start: 0.8883 (mmmm) cc_final: 0.8566 (mmmm) REVERT: A 364 ASN cc_start: 0.8604 (OUTLIER) cc_final: 0.8184 (p0) REVERT: A 491 LYS cc_start: 0.8148 (mmmt) cc_final: 0.7881 (tppt) REVERT: A 511 GLU cc_start: 0.7367 (pm20) cc_final: 0.7076 (pm20) REVERT: A 568 GLN cc_start: 0.8691 (OUTLIER) cc_final: 0.8236 (mp10) REVERT: A 642 SER cc_start: 0.8611 (t) cc_final: 0.8170 (p) REVERT: A 711 ASP cc_start: 0.7481 (t0) cc_final: 0.7130 (t0) REVERT: A 772 TYR cc_start: 0.8421 (m-80) cc_final: 0.8124 (m-10) REVERT: A 826 LYS cc_start: 0.8797 (pttt) cc_final: 0.8345 (ptpp) REVERT: A 873 GLU cc_start: 0.7569 (OUTLIER) cc_final: 0.7181 (pm20) REVERT: A 878 THR cc_start: 0.8660 (OUTLIER) cc_final: 0.8400 (p) REVERT: A 879 ASP cc_start: 0.8209 (m-30) cc_final: 0.7936 (t0) REVERT: A 914 LEU cc_start: 0.8482 (tp) cc_final: 0.8267 (tp) REVERT: A 922 ASP cc_start: 0.7837 (t0) cc_final: 0.7471 (t0) outliers start: 265 outliers final: 202 residues processed: 1560 average time/residue: 0.7299 time to fit residues: 1866.6458 Evaluate side-chains 1636 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 243 poor density : 1393 time to evaluate : 5.318 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 13 ILE Chi-restraints excluded: chain a residue 46 GLN Chi-restraints excluded: chain a residue 154 LEU Chi-restraints excluded: chain a residue 168 ASN Chi-restraints excluded: chain a residue 229 LYS Chi-restraints excluded: chain a residue 247 ARG Chi-restraints excluded: chain a residue 263 ASP Chi-restraints excluded: chain a residue 298 ASN Chi-restraints excluded: chain a residue 311 GLN Chi-restraints excluded: chain a residue 364 ASN Chi-restraints excluded: chain a residue 408 LYS Chi-restraints excluded: chain a residue 541 SER Chi-restraints excluded: chain a residue 568 GLN Chi-restraints excluded: chain a residue 622 GLN Chi-restraints excluded: chain a residue 662 THR Chi-restraints excluded: chain a residue 675 LYS Chi-restraints excluded: chain a residue 686 ASP Chi-restraints excluded: chain a residue 725 VAL Chi-restraints excluded: chain a residue 728 VAL Chi-restraints excluded: chain a residue 745 ARG Chi-restraints excluded: chain a residue 761 THR Chi-restraints excluded: chain a residue 829 THR Chi-restraints excluded: chain a residue 871 LYS Chi-restraints excluded: chain a residue 873 GLU Chi-restraints excluded: chain a residue 874 ASP Chi-restraints excluded: chain a residue 876 VAL Chi-restraints excluded: chain a residue 878 THR Chi-restraints excluded: chain a residue 888 THR Chi-restraints excluded: chain a residue 924 TYR Chi-restraints excluded: chain b residue 30 CYS Chi-restraints excluded: chain b residue 44 VAL Chi-restraints excluded: chain b residue 85 GLN Chi-restraints excluded: chain b residue 93 THR Chi-restraints excluded: chain b residue 153 THR Chi-restraints excluded: chain c residue 2 ARG Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 13 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 69 THR Chi-restraints excluded: chain c residue 172 GLU Chi-restraints excluded: chain c residue 182 MET Chi-restraints excluded: chain c residue 241 THR Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 24 LYS Chi-restraints excluded: chain d residue 52 GLU Chi-restraints excluded: chain d residue 102 GLN Chi-restraints excluded: chain d residue 111 GLU Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 123 LYS Chi-restraints excluded: chain d residue 187 GLU Chi-restraints excluded: chain d residue 200 LYS Chi-restraints excluded: chain d residue 212 ILE Chi-restraints excluded: chain e residue 5 ILE Chi-restraints excluded: chain e residue 8 SER Chi-restraints excluded: chain e residue 17 SER Chi-restraints excluded: chain e residue 18 ARG Chi-restraints excluded: chain e residue 20 LYS Chi-restraints excluded: chain e residue 52 GLU Chi-restraints excluded: chain e residue 98 THR Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain e residue 130 SER Chi-restraints excluded: chain e residue 138 VAL Chi-restraints excluded: chain e residue 178 LYS Chi-restraints excluded: chain e residue 189 LYS Chi-restraints excluded: chain e residue 251 ILE Chi-restraints excluded: chain e residue 269 LYS Chi-restraints excluded: chain e residue 292 LEU Chi-restraints excluded: chain e residue 294 MET Chi-restraints excluded: chain g residue 5 LYS Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 83 VAL Chi-restraints excluded: chain g residue 88 ASP Chi-restraints excluded: chain g residue 108 GLU Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain g residue 164 VAL Chi-restraints excluded: chain g residue 206 VAL Chi-restraints excluded: chain g residue 296 ILE Chi-restraints excluded: chain h residue 1 TYR Chi-restraints excluded: chain h residue 12 ASP Chi-restraints excluded: chain h residue 36 GLU Chi-restraints excluded: chain h residue 102 ILE Chi-restraints excluded: chain i residue 17 ASN Chi-restraints excluded: chain i residue 22 LEU Chi-restraints excluded: chain i residue 43 THR Chi-restraints excluded: chain i residue 50 VAL Chi-restraints excluded: chain i residue 59 LYS Chi-restraints excluded: chain i residue 91 LYS Chi-restraints excluded: chain i residue 105 THR Chi-restraints excluded: chain i residue 134 VAL Chi-restraints excluded: chain i residue 164 VAL Chi-restraints excluded: chain i residue 296 ILE Chi-restraints excluded: chain j residue 13 SER Chi-restraints excluded: chain j residue 65 VAL Chi-restraints excluded: chain j residue 129 LEU Chi-restraints excluded: chain j residue 137 GLU Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 191 MET Chi-restraints excluded: chain j residue 206 VAL Chi-restraints excluded: chain j residue 300 VAL Chi-restraints excluded: chain k residue 44 VAL Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 105 THR Chi-restraints excluded: chain k residue 191 MET Chi-restraints excluded: chain k residue 199 VAL Chi-restraints excluded: chain k residue 210 LYS Chi-restraints excluded: chain k residue 241 GLU Chi-restraints excluded: chain k residue 260 VAL Chi-restraints excluded: chain k residue 300 VAL Chi-restraints excluded: chain l residue 5 LYS Chi-restraints excluded: chain l residue 9 VAL Chi-restraints excluded: chain l residue 22 LEU Chi-restraints excluded: chain l residue 98 GLU Chi-restraints excluded: chain l residue 145 VAL Chi-restraints excluded: chain l residue 188 GLU Chi-restraints excluded: chain l residue 245 THR Chi-restraints excluded: chain l residue 266 ASN Chi-restraints excluded: chain l residue 281 LYS Chi-restraints excluded: chain l residue 284 THR Chi-restraints excluded: chain l residue 300 VAL Chi-restraints excluded: chain m residue 4 LEU Chi-restraints excluded: chain m residue 9 VAL Chi-restraints excluded: chain m residue 13 SER Chi-restraints excluded: chain m residue 29 SER Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 44 VAL Chi-restraints excluded: chain m residue 91 LYS Chi-restraints excluded: chain m residue 137 GLU Chi-restraints excluded: chain m residue 156 LEU Chi-restraints excluded: chain m residue 206 VAL Chi-restraints excluded: chain m residue 255 VAL Chi-restraints excluded: chain m residue 287 ASP Chi-restraints excluded: chain m residue 296 ILE Chi-restraints excluded: chain B residue 2 ILE Chi-restraints excluded: chain B residue 60 GLU Chi-restraints excluded: chain B residue 114 ILE Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain C residue 2 ARG Chi-restraints excluded: chain C residue 13 ASP Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 167 GLU Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain C residue 182 MET Chi-restraints excluded: chain C residue 203 THR Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 166 LEU Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 189 LYS Chi-restraints excluded: chain D residue 267 GLU Chi-restraints excluded: chain E residue 1 MET Chi-restraints excluded: chain E residue 6 LEU Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain E residue 55 SER Chi-restraints excluded: chain E residue 121 ILE Chi-restraints excluded: chain E residue 126 VAL Chi-restraints excluded: chain E residue 130 SER Chi-restraints excluded: chain E residue 142 ASN Chi-restraints excluded: chain E residue 267 GLU Chi-restraints excluded: chain E residue 270 ARG Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 91 LYS Chi-restraints excluded: chain G residue 172 MET Chi-restraints excluded: chain G residue 211 LEU Chi-restraints excluded: chain G residue 296 ILE Chi-restraints excluded: chain H residue 1 TYR Chi-restraints excluded: chain H residue 12 ASP Chi-restraints excluded: chain H residue 36 GLU Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 146 MET Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain I residue 9 VAL Chi-restraints excluded: chain I residue 13 SER Chi-restraints excluded: chain I residue 22 LEU Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 74 LYS Chi-restraints excluded: chain I residue 91 LYS Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 164 VAL Chi-restraints excluded: chain I residue 212 SER Chi-restraints excluded: chain I residue 296 ILE Chi-restraints excluded: chain J residue 13 SER Chi-restraints excluded: chain J residue 129 LEU Chi-restraints excluded: chain J residue 146 ASN Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 192 LEU Chi-restraints excluded: chain J residue 211 LEU Chi-restraints excluded: chain J residue 300 VAL Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 191 MET Chi-restraints excluded: chain K residue 210 LYS Chi-restraints excluded: chain K residue 214 GLN Chi-restraints excluded: chain K residue 219 ASN Chi-restraints excluded: chain K residue 260 VAL Chi-restraints excluded: chain K residue 274 MET Chi-restraints excluded: chain L residue 5 LYS Chi-restraints excluded: chain L residue 17 ASN Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 100 SER Chi-restraints excluded: chain L residue 191 MET Chi-restraints excluded: chain L residue 214 GLN Chi-restraints excluded: chain L residue 245 THR Chi-restraints excluded: chain L residue 281 LYS Chi-restraints excluded: chain L residue 300 VAL Chi-restraints excluded: chain M residue 13 SER Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 191 MET Chi-restraints excluded: chain M residue 287 ASP Chi-restraints excluded: chain M residue 296 ILE Chi-restraints excluded: chain M residue 300 VAL Chi-restraints excluded: chain A residue 9 SER Chi-restraints excluded: chain A residue 17 VAL Chi-restraints excluded: chain A residue 46 GLN Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 66 VAL Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 180 LEU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 238 THR Chi-restraints excluded: chain A residue 268 ILE Chi-restraints excluded: chain A residue 311 GLN Chi-restraints excluded: chain A residue 364 ASN Chi-restraints excluded: chain A residue 568 GLN Chi-restraints excluded: chain A residue 626 MET Chi-restraints excluded: chain A residue 662 THR Chi-restraints excluded: chain A residue 702 LYS Chi-restraints excluded: chain A residue 725 VAL Chi-restraints excluded: chain A residue 745 ARG Chi-restraints excluded: chain A residue 871 LYS Chi-restraints excluded: chain A residue 873 GLU Chi-restraints excluded: chain A residue 876 VAL Chi-restraints excluded: chain A residue 878 THR Chi-restraints excluded: chain A residue 924 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 474 optimal weight: 0.6980 chunk 763 optimal weight: 2.9990 chunk 466 optimal weight: 2.9990 chunk 362 optimal weight: 4.9990 chunk 530 optimal weight: 2.9990 chunk 800 optimal weight: 2.9990 chunk 737 optimal weight: 0.9980 chunk 637 optimal weight: 0.9990 chunk 66 optimal weight: 0.6980 chunk 492 optimal weight: 0.7980 chunk 391 optimal weight: 4.9990 overall best weight: 0.8382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 29 ASN ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 55 ASN ** I 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7726 moved from start: 0.3304 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.198 69125 Z= 0.286 Angle : 0.697 59.194 95066 Z= 0.387 Chirality : 0.043 0.587 10887 Planarity : 0.004 0.140 11155 Dihedral : 19.527 177.070 12394 Min Nonbonded Distance : 2.073 Molprobity Statistics. All-atom Clashscore : 15.38 Ramachandran Plot: Outliers : 0.23 % Allowed : 4.63 % Favored : 95.14 % Rotamer: Outliers : 3.90 % Allowed : 25.16 % Favored : 70.94 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 1.08 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.81 (0.09), residues: 7796 helix: 0.66 (0.10), residues: 2729 sheet: -1.03 (0.14), residues: 1308 loop : -1.21 (0.10), residues: 3759 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.082 0.001 TRP l 239 HIS 0.006 0.001 HIS D 257 PHE 0.056 0.001 PHE a 776 TYR 0.060 0.002 TYR d 100 ARG 0.039 0.001 ARG e 125 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15592 Ramachandran restraints generated. 7796 Oldfield, 0 Emsley, 7796 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1640 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 255 poor density : 1385 time to evaluate : 5.390 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 46 GLN cc_start: 0.8563 (OUTLIER) cc_final: 0.8157 (tp40) REVERT: a 164 LYS cc_start: 0.8545 (mmtm) cc_final: 0.8120 (mmmt) REVERT: a 172 ASP cc_start: 0.7807 (p0) cc_final: 0.7448 (p0) REVERT: a 225 ASP cc_start: 0.8044 (m-30) cc_final: 0.7830 (p0) REVERT: a 241 LYS cc_start: 0.8844 (mmtm) cc_final: 0.8436 (mmtm) REVERT: a 245 ARG cc_start: 0.7998 (ptt90) cc_final: 0.7716 (tmm-80) REVERT: a 247 ARG cc_start: 0.8579 (OUTLIER) cc_final: 0.8035 (mtm-85) REVERT: a 248 LYS cc_start: 0.8723 (mppt) cc_final: 0.8145 (mmmt) REVERT: a 263 ASP cc_start: 0.8677 (OUTLIER) cc_final: 0.8475 (t0) REVERT: a 311 GLN cc_start: 0.8793 (OUTLIER) cc_final: 0.8576 (pp30) REVERT: a 357 MET cc_start: 0.8967 (mmm) cc_final: 0.8663 (mmm) REVERT: a 363 ASP cc_start: 0.8195 (p0) cc_final: 0.7920 (p0) REVERT: a 364 ASN cc_start: 0.8489 (OUTLIER) cc_final: 0.8060 (p0) REVERT: a 511 GLU cc_start: 0.7589 (pm20) cc_final: 0.6817 (pm20) REVERT: a 514 ASP cc_start: 0.8300 (p0) cc_final: 0.7004 (p0) REVERT: a 568 GLN cc_start: 0.8848 (OUTLIER) cc_final: 0.8496 (mp10) REVERT: a 572 LYS cc_start: 0.9055 (mmtt) cc_final: 0.8828 (mmmm) REVERT: a 585 LYS cc_start: 0.8807 (ttmm) cc_final: 0.8496 (ttpp) REVERT: a 622 GLN cc_start: 0.8113 (OUTLIER) cc_final: 0.7748 (mm-40) REVERT: a 627 GLU cc_start: 0.7890 (pp20) cc_final: 0.7524 (pp20) REVERT: a 631 GLN cc_start: 0.8376 (tp40) cc_final: 0.7922 (mm-40) REVERT: a 642 SER cc_start: 0.8685 (t) cc_final: 0.8209 (p) REVERT: a 675 LYS cc_start: 0.9043 (OUTLIER) cc_final: 0.8787 (mmmm) REVERT: a 826 LYS cc_start: 0.8872 (pttt) cc_final: 0.8439 (ptpp) REVERT: a 873 GLU cc_start: 0.7564 (OUTLIER) cc_final: 0.7034 (pm20) REVERT: a 874 ASP cc_start: 0.8309 (OUTLIER) cc_final: 0.8050 (t0) REVERT: a 878 THR cc_start: 0.8615 (OUTLIER) cc_final: 0.8308 (p) REVERT: a 879 ASP cc_start: 0.8226 (m-30) cc_final: 0.7652 (t0) REVERT: a 901 GLN cc_start: 0.7554 (tp-100) cc_final: 0.7210 (tp40) REVERT: a 903 GLU cc_start: 0.7932 (mp0) cc_final: 0.7410 (mp0) REVERT: a 914 LEU cc_start: 0.8492 (tp) cc_final: 0.8284 (tp) REVERT: b 45 ASP cc_start: 0.8299 (t0) cc_final: 0.8075 (t0) REVERT: b 70 ASN cc_start: 0.8646 (m-40) cc_final: 0.8408 (m-40) REVERT: b 96 GLU cc_start: 0.7678 (tt0) cc_final: 0.7230 (tt0) REVERT: b 174 GLU cc_start: 0.7401 (mp0) cc_final: 0.6749 (mp0) REVERT: c 48 LYS cc_start: 0.7845 (mtmm) cc_final: 0.7576 (mtmm) REVERT: c 52 TYR cc_start: 0.8590 (p90) cc_final: 0.8351 (p90) REVERT: c 70 LYS cc_start: 0.8658 (mtmt) cc_final: 0.8300 (mtmt) REVERT: c 75 ASP cc_start: 0.7539 (m-30) cc_final: 0.7169 (m-30) REVERT: c 167 GLU cc_start: 0.7584 (mp0) cc_final: 0.7313 (mp0) REVERT: c 172 GLU cc_start: 0.6646 (OUTLIER) cc_final: 0.6030 (mm-30) REVERT: c 190 GLU cc_start: 0.6494 (mm-30) cc_final: 0.6223 (mm-30) REVERT: d 20 LYS cc_start: 0.8711 (ttpp) cc_final: 0.8505 (ptpp) REVERT: d 98 THR cc_start: 0.7296 (p) cc_final: 0.5524 (t) REVERT: d 102 GLN cc_start: 0.7450 (OUTLIER) cc_final: 0.6060 (mp10) REVERT: d 123 LYS cc_start: 0.8430 (OUTLIER) cc_final: 0.7867 (mmmt) REVERT: d 125 ARG cc_start: 0.7381 (mtp85) cc_final: 0.6537 (mtt180) REVERT: d 135 ASP cc_start: 0.8570 (t0) cc_final: 0.8319 (t0) REVERT: d 163 GLU cc_start: 0.8203 (mm-30) cc_final: 0.7945 (mm-30) REVERT: d 169 GLU cc_start: 0.7813 (mm-30) cc_final: 0.7596 (mm-30) REVERT: d 178 LYS cc_start: 0.8439 (tptp) cc_final: 0.7910 (mmmt) REVERT: d 182 LEU cc_start: 0.8913 (mm) cc_final: 0.8593 (mm) REVERT: d 187 GLU cc_start: 0.8315 (OUTLIER) cc_final: 0.7759 (pp20) REVERT: d 244 ASP cc_start: 0.7689 (p0) cc_final: 0.7077 (p0) REVERT: d 270 ARG cc_start: 0.8565 (ttm-80) cc_final: 0.8145 (ttm110) REVERT: d 278 LYS cc_start: 0.9226 (tttp) cc_final: 0.8975 (ttpp) REVERT: d 280 ASP cc_start: 0.8910 (t0) cc_final: 0.8380 (t0) REVERT: e 8 SER cc_start: 0.8046 (OUTLIER) cc_final: 0.7650 (p) REVERT: e 44 ASN cc_start: 0.8972 (p0) cc_final: 0.8595 (p0) REVERT: e 52 GLU cc_start: 0.5236 (OUTLIER) cc_final: 0.4128 (pt0) REVERT: e 59 GLU cc_start: 0.7933 (tp30) cc_final: 0.7244 (tp30) REVERT: e 75 LYS cc_start: 0.3414 (tptt) cc_final: 0.2351 (tptm) REVERT: e 99 LYS cc_start: 0.8784 (pttp) cc_final: 0.8477 (pttp) REVERT: e 100 TYR cc_start: 0.7679 (m-80) cc_final: 0.7189 (m-10) REVERT: e 124 MET cc_start: 0.8296 (ptp) cc_final: 0.8014 (ptm) REVERT: e 125 ARG cc_start: 0.7194 (ttm170) cc_final: 0.6635 (tmm-80) REVERT: e 127 ASP cc_start: 0.7881 (t0) cc_final: 0.7446 (t0) REVERT: e 174 LYS cc_start: 0.8861 (ttmm) cc_final: 0.8568 (ttpp) REVERT: e 183 GLU cc_start: 0.7845 (tm-30) cc_final: 0.7469 (tm-30) REVERT: e 189 LYS cc_start: 0.8460 (OUTLIER) cc_final: 0.8127 (ptpp) REVERT: e 278 LYS cc_start: 0.8866 (ttmt) cc_final: 0.8547 (mtpp) REVERT: g 88 ASP cc_start: 0.8124 (OUTLIER) cc_final: 0.7922 (t0) REVERT: g 108 GLU cc_start: 0.7716 (OUTLIER) cc_final: 0.7237 (pm20) REVERT: g 153 SER cc_start: 0.8246 (t) cc_final: 0.7963 (p) REVERT: g 171 ASP cc_start: 0.8128 (t0) cc_final: 0.7506 (m-30) REVERT: g 186 LYS cc_start: 0.8050 (mttp) cc_final: 0.7752 (mtpp) REVERT: g 191 MET cc_start: 0.8060 (mtm) cc_final: 0.7752 (mtm) REVERT: h 46 LYS cc_start: 0.7289 (ptpp) cc_final: 0.7073 (ptpp) REVERT: h 86 LYS cc_start: 0.8607 (tptt) cc_final: 0.8229 (tptt) REVERT: h 90 TYR cc_start: 0.7547 (m-80) cc_final: 0.7069 (m-80) REVERT: i 84 LYS cc_start: 0.8609 (ttmm) cc_final: 0.8131 (mtmt) REVERT: i 109 ASN cc_start: 0.8050 (m-40) cc_final: 0.7792 (m-40) REVERT: i 149 THR cc_start: 0.8872 (m) cc_final: 0.8621 (t) REVERT: i 159 GLU cc_start: 0.7558 (pm20) cc_final: 0.7013 (pm20) REVERT: i 161 ASP cc_start: 0.7694 (m-30) cc_final: 0.7236 (m-30) REVERT: i 172 MET cc_start: 0.7805 (ptp) cc_final: 0.7534 (ptp) REVERT: i 198 GLU cc_start: 0.8136 (tm-30) cc_final: 0.7769 (tm-30) REVERT: i 200 PHE cc_start: 0.8463 (m-80) cc_final: 0.7813 (m-80) REVERT: i 226 ASP cc_start: 0.7713 (p0) cc_final: 0.7279 (p0) REVERT: i 227 GLN cc_start: 0.7735 (pm20) cc_final: 0.7353 (pm20) REVERT: i 250 GLU cc_start: 0.7637 (mm-30) cc_final: 0.7128 (mm-30) REVERT: j 23 MET cc_start: 0.8400 (mtt) cc_final: 0.8144 (mtt) REVERT: j 42 LYS cc_start: 0.9069 (pttm) cc_final: 0.8755 (pttt) REVERT: j 65 VAL cc_start: 0.8433 (OUTLIER) cc_final: 0.8070 (m) REVERT: j 88 ASP cc_start: 0.8008 (t0) cc_final: 0.7477 (t0) REVERT: j 93 GLU cc_start: 0.7663 (pm20) cc_final: 0.7438 (pm20) REVERT: j 221 GLN cc_start: 0.8568 (tt0) cc_final: 0.8158 (tt0) REVERT: j 250 GLU cc_start: 0.7941 (mp0) cc_final: 0.7061 (mp0) REVERT: j 262 TYR cc_start: 0.8892 (m-80) cc_final: 0.8576 (m-80) REVERT: k 30 ASP cc_start: 0.7898 (p0) cc_final: 0.7513 (p0) REVERT: k 91 LYS cc_start: 0.8367 (OUTLIER) cc_final: 0.8125 (ttpp) REVERT: k 140 GLU cc_start: 0.7582 (tt0) cc_final: 0.7286 (tt0) REVERT: k 207 GLU cc_start: 0.7447 (tm-30) cc_final: 0.6937 (tm-30) REVERT: k 217 ASP cc_start: 0.7377 (p0) cc_final: 0.7095 (p0) REVERT: l 9 VAL cc_start: 0.8775 (OUTLIER) cc_final: 0.8497 (p) REVERT: l 147 ASP cc_start: 0.7279 (t0) cc_final: 0.6883 (t0) REVERT: l 172 MET cc_start: 0.8124 (ptp) cc_final: 0.7824 (ptp) REVERT: l 266 ASN cc_start: 0.8821 (OUTLIER) cc_final: 0.8371 (p0) REVERT: m 29 SER cc_start: 0.9123 (OUTLIER) cc_final: 0.8887 (p) REVERT: m 88 ASP cc_start: 0.7952 (m-30) cc_final: 0.7685 (t0) REVERT: m 111 ASP cc_start: 0.8333 (t70) cc_final: 0.8018 (t0) REVERT: m 137 GLU cc_start: 0.7118 (OUTLIER) cc_final: 0.6593 (tp30) REVERT: m 195 GLU cc_start: 0.7357 (mm-30) cc_final: 0.7008 (mm-30) REVERT: m 252 TYR cc_start: 0.8783 (m-80) cc_final: 0.8278 (m-10) REVERT: m 281 LYS cc_start: 0.8099 (ptmm) cc_final: 0.7861 (ptmm) REVERT: B 4 GLU cc_start: 0.7589 (pt0) cc_final: 0.7331 (pm20) REVERT: B 7 GLU cc_start: 0.8109 (OUTLIER) cc_final: 0.7812 (mt-10) REVERT: B 71 MET cc_start: 0.8285 (tpp) cc_final: 0.7838 (tpt) REVERT: B 130 TYR cc_start: 0.7715 (t80) cc_final: 0.7065 (t80) REVERT: B 174 GLU cc_start: 0.7563 (mp0) cc_final: 0.6990 (mp0) REVERT: C 48 LYS cc_start: 0.8237 (mtmm) cc_final: 0.7887 (mtmm) REVERT: C 86 SER cc_start: 0.8920 (t) cc_final: 0.8683 (t) REVERT: C 105 GLU cc_start: 0.7656 (pm20) cc_final: 0.7233 (pm20) REVERT: C 167 GLU cc_start: 0.7677 (OUTLIER) cc_final: 0.7399 (mp0) REVERT: C 172 GLU cc_start: 0.6817 (OUTLIER) cc_final: 0.6283 (mm-30) REVERT: C 187 LYS cc_start: 0.8890 (ttmm) cc_final: 0.8585 (ttpp) REVERT: C 193 VAL cc_start: 0.8894 (m) cc_final: 0.8618 (p) REVERT: C 198 MET cc_start: 0.7494 (mtp) cc_final: 0.7286 (mmm) REVERT: D 34 ASP cc_start: 0.8522 (p0) cc_final: 0.7990 (p0) REVERT: D 101 MET cc_start: 0.8687 (tpt) cc_final: 0.8475 (tpp) REVERT: D 110 ASP cc_start: 0.7842 (t0) cc_final: 0.7303 (p0) REVERT: D 119 LYS cc_start: 0.8525 (mttm) cc_final: 0.8259 (mttt) REVERT: D 135 ASP cc_start: 0.8552 (p0) cc_final: 0.8306 (p0) REVERT: D 178 LYS cc_start: 0.8330 (tptp) cc_final: 0.8022 (tptp) REVERT: D 183 GLU cc_start: 0.8684 (OUTLIER) cc_final: 0.7839 (tm-30) REVERT: D 185 GLU cc_start: 0.7946 (mm-30) cc_final: 0.7500 (mm-30) REVERT: D 191 ASP cc_start: 0.7850 (t0) cc_final: 0.7399 (t0) REVERT: D 225 SER cc_start: 0.9127 (m) cc_final: 0.8623 (t) REVERT: D 260 ASP cc_start: 0.8076 (t70) cc_final: 0.7692 (t0) REVERT: D 263 MET cc_start: 0.8390 (mtm) cc_final: 0.8164 (ptp) REVERT: D 280 ASP cc_start: 0.8320 (t0) cc_final: 0.8032 (t0) REVERT: E 40 VAL cc_start: 0.7441 (OUTLIER) cc_final: 0.7190 (p) REVERT: E 75 LYS cc_start: 0.3330 (tptp) cc_final: 0.2424 (tmtt) REVERT: E 113 LYS cc_start: 0.8934 (mtpp) cc_final: 0.8707 (mtpp) REVERT: E 124 MET cc_start: 0.8405 (ptp) cc_final: 0.7976 (ptp) REVERT: E 127 ASP cc_start: 0.7950 (t70) cc_final: 0.7687 (t0) REVERT: E 139 ASP cc_start: 0.7875 (t0) cc_final: 0.7594 (t0) REVERT: E 169 GLU cc_start: 0.7333 (tm-30) cc_final: 0.7092 (tm-30) REVERT: E 225 SER cc_start: 0.8278 (m) cc_final: 0.7597 (t) REVERT: E 267 GLU cc_start: 0.7621 (OUTLIER) cc_final: 0.7351 (pt0) REVERT: G 88 ASP cc_start: 0.8280 (t70) cc_final: 0.7881 (t0) REVERT: G 108 GLU cc_start: 0.7593 (pm20) cc_final: 0.6972 (pm20) REVERT: G 111 ASP cc_start: 0.7862 (t0) cc_final: 0.7517 (t70) REVERT: G 186 LYS cc_start: 0.8358 (mttp) cc_final: 0.8076 (mtpp) REVERT: G 191 MET cc_start: 0.8248 (mtm) cc_final: 0.7863 (mtm) REVERT: G 195 GLU cc_start: 0.7870 (mm-30) cc_final: 0.7500 (mm-30) REVERT: G 211 LEU cc_start: 0.7930 (OUTLIER) cc_final: 0.7718 (mt) REVERT: G 250 GLU cc_start: 0.7639 (mm-30) cc_final: 0.7319 (mm-30) REVERT: G 252 TYR cc_start: 0.8568 (m-80) cc_final: 0.8012 (m-10) REVERT: G 257 ARG cc_start: 0.7904 (mtt-85) cc_final: 0.7619 (mtt-85) REVERT: H 46 LYS cc_start: 0.7582 (ptpp) cc_final: 0.7298 (ptpp) REVERT: H 86 LYS cc_start: 0.8586 (tptt) cc_final: 0.8125 (tptt) REVERT: H 132 TYR cc_start: 0.8162 (p90) cc_final: 0.7695 (p90) REVERT: H 149 GLU cc_start: 0.8251 (pp20) cc_final: 0.7909 (pp20) REVERT: I 30 ASP cc_start: 0.7519 (t70) cc_final: 0.6710 (t70) REVERT: I 108 GLU cc_start: 0.7055 (pp20) cc_final: 0.6498 (pp20) REVERT: I 111 ASP cc_start: 0.8563 (t0) cc_final: 0.8264 (t0) REVERT: I 195 GLU cc_start: 0.7906 (mm-30) cc_final: 0.7648 (tp30) REVERT: I 227 GLN cc_start: 0.7555 (pm20) cc_final: 0.7301 (pm20) REVERT: I 250 GLU cc_start: 0.7432 (mm-30) cc_final: 0.7052 (mm-30) REVERT: I 275 ASP cc_start: 0.8178 (m-30) cc_final: 0.7765 (m-30) REVERT: J 80 LYS cc_start: 0.8636 (mtmm) cc_final: 0.8346 (mtpp) REVERT: J 88 ASP cc_start: 0.8082 (t70) cc_final: 0.7682 (t0) REVERT: K 30 ASP cc_start: 0.7985 (p0) cc_final: 0.7692 (p0) REVERT: K 93 GLU cc_start: 0.7441 (pm20) cc_final: 0.7164 (pm20) REVERT: K 98 GLU cc_start: 0.7594 (tp30) cc_final: 0.7381 (tp30) REVERT: K 137 GLU cc_start: 0.7265 (mp0) cc_final: 0.6772 (mp0) REVERT: K 140 GLU cc_start: 0.7612 (tt0) cc_final: 0.7233 (tt0) REVERT: K 168 GLU cc_start: 0.8035 (tm-30) cc_final: 0.7670 (tm-30) REVERT: K 214 GLN cc_start: 0.9274 (OUTLIER) cc_final: 0.8519 (tt0) REVERT: K 219 ASN cc_start: 0.8318 (m-40) cc_final: 0.8113 (m110) REVERT: K 257 ARG cc_start: 0.8537 (ttm110) cc_final: 0.8275 (ttm110) REVERT: L 30 ASP cc_start: 0.8041 (t0) cc_final: 0.7587 (t0) REVERT: L 119 TYR cc_start: 0.8535 (m-10) cc_final: 0.8122 (m-10) REVERT: L 147 ASP cc_start: 0.7325 (t0) cc_final: 0.6922 (t0) REVERT: L 172 MET cc_start: 0.8226 (ptp) cc_final: 0.8022 (ptp) REVERT: L 204 GLU cc_start: 0.7768 (mp0) cc_final: 0.7225 (mp0) REVERT: L 214 GLN cc_start: 0.8102 (OUTLIER) cc_final: 0.7730 (mm-40) REVERT: L 245 THR cc_start: 0.8819 (OUTLIER) cc_final: 0.8547 (p) REVERT: M 88 ASP cc_start: 0.8095 (m-30) cc_final: 0.7830 (m-30) REVERT: M 111 ASP cc_start: 0.8493 (t0) cc_final: 0.8151 (t0) REVERT: M 186 LYS cc_start: 0.8724 (mtmm) cc_final: 0.8232 (mtmm) REVERT: M 198 GLU cc_start: 0.7494 (tm-30) cc_final: 0.7251 (pp20) REVERT: M 262 TYR cc_start: 0.9053 (m-80) cc_final: 0.8798 (m-80) REVERT: M 286 GLU cc_start: 0.7907 (pt0) cc_final: 0.7497 (pm20) REVERT: A 46 GLN cc_start: 0.8621 (OUTLIER) cc_final: 0.8044 (tp40) REVERT: A 65 LYS cc_start: 0.8357 (tptt) cc_final: 0.8067 (tptt) REVERT: A 164 LYS cc_start: 0.8582 (mmmt) cc_final: 0.8361 (mmmt) REVERT: A 172 ASP cc_start: 0.7646 (p0) cc_final: 0.7270 (p0) REVERT: A 206 GLU cc_start: 0.7818 (tm-30) cc_final: 0.7554 (tm-30) REVERT: A 225 ASP cc_start: 0.7933 (m-30) cc_final: 0.7664 (p0) REVERT: A 241 LYS cc_start: 0.8807 (mmtm) cc_final: 0.8554 (mmtm) REVERT: A 248 LYS cc_start: 0.8945 (mppt) cc_final: 0.8369 (mmmt) REVERT: A 311 GLN cc_start: 0.8889 (OUTLIER) cc_final: 0.8654 (pp30) REVERT: A 331 LYS cc_start: 0.8883 (mmmm) cc_final: 0.8571 (mmmm) REVERT: A 364 ASN cc_start: 0.8618 (OUTLIER) cc_final: 0.8192 (p0) REVERT: A 491 LYS cc_start: 0.8147 (mmmt) cc_final: 0.7890 (tppt) REVERT: A 568 GLN cc_start: 0.8690 (OUTLIER) cc_final: 0.8237 (mp10) REVERT: A 642 SER cc_start: 0.8615 (t) cc_final: 0.8173 (p) REVERT: A 711 ASP cc_start: 0.7472 (t0) cc_final: 0.7123 (t0) REVERT: A 772 TYR cc_start: 0.8443 (m-80) cc_final: 0.8127 (m-10) REVERT: A 826 LYS cc_start: 0.8789 (pttt) cc_final: 0.8342 (ptpp) REVERT: A 843 ASP cc_start: 0.7897 (p0) cc_final: 0.7660 (p0) REVERT: A 862 GLU cc_start: 0.8442 (tm-30) cc_final: 0.7890 (tm-30) REVERT: A 873 GLU cc_start: 0.7567 (OUTLIER) cc_final: 0.7182 (pm20) REVERT: A 878 THR cc_start: 0.8653 (OUTLIER) cc_final: 0.8400 (p) REVERT: A 879 ASP cc_start: 0.8211 (m-30) cc_final: 0.7937 (t0) REVERT: A 914 LEU cc_start: 0.8470 (tp) cc_final: 0.8254 (tp) REVERT: A 922 ASP cc_start: 0.7780 (t0) cc_final: 0.7467 (t0) outliers start: 255 outliers final: 208 residues processed: 1542 average time/residue: 0.7093 time to fit residues: 1788.1463 Evaluate side-chains 1657 residues out of total 6648 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 250 poor density : 1407 time to evaluate : 5.284 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain a residue 13 ILE Chi-restraints excluded: chain a residue 46 GLN Chi-restraints excluded: chain a residue 154 LEU Chi-restraints excluded: chain a residue 168 ASN Chi-restraints excluded: chain a residue 229 LYS Chi-restraints excluded: chain a residue 247 ARG Chi-restraints excluded: chain a residue 263 ASP Chi-restraints excluded: chain a residue 298 ASN Chi-restraints excluded: chain a residue 311 GLN Chi-restraints excluded: chain a residue 364 ASN Chi-restraints excluded: chain a residue 408 LYS Chi-restraints excluded: chain a residue 541 SER Chi-restraints excluded: chain a residue 568 GLN Chi-restraints excluded: chain a residue 622 GLN Chi-restraints excluded: chain a residue 662 THR Chi-restraints excluded: chain a residue 675 LYS Chi-restraints excluded: chain a residue 686 ASP Chi-restraints excluded: chain a residue 725 VAL Chi-restraints excluded: chain a residue 728 VAL Chi-restraints excluded: chain a residue 745 ARG Chi-restraints excluded: chain a residue 761 THR Chi-restraints excluded: chain a residue 829 THR Chi-restraints excluded: chain a residue 871 LYS Chi-restraints excluded: chain a residue 873 GLU Chi-restraints excluded: chain a residue 874 ASP Chi-restraints excluded: chain a residue 876 VAL Chi-restraints excluded: chain a residue 878 THR Chi-restraints excluded: chain a residue 888 THR Chi-restraints excluded: chain a residue 924 TYR Chi-restraints excluded: chain b residue 30 CYS Chi-restraints excluded: chain b residue 44 VAL Chi-restraints excluded: chain b residue 85 GLN Chi-restraints excluded: chain b residue 93 THR Chi-restraints excluded: chain b residue 153 THR Chi-restraints excluded: chain c residue 2 ARG Chi-restraints excluded: chain c residue 7 VAL Chi-restraints excluded: chain c residue 13 ASP Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 69 THR Chi-restraints excluded: chain c residue 172 GLU Chi-restraints excluded: chain c residue 182 MET Chi-restraints excluded: chain c residue 241 THR Chi-restraints excluded: chain d residue 1 MET Chi-restraints excluded: chain d residue 24 LYS Chi-restraints excluded: chain d residue 52 GLU Chi-restraints excluded: chain d residue 102 GLN Chi-restraints excluded: chain d residue 111 GLU Chi-restraints excluded: chain d residue 122 LEU Chi-restraints excluded: chain d residue 123 LYS Chi-restraints excluded: chain d residue 187 GLU Chi-restraints excluded: chain d residue 200 LYS Chi-restraints excluded: chain d residue 212 ILE Chi-restraints excluded: chain e residue 5 ILE Chi-restraints excluded: chain e residue 8 SER Chi-restraints excluded: chain e residue 17 SER Chi-restraints excluded: chain e residue 18 ARG Chi-restraints excluded: chain e residue 20 LYS Chi-restraints excluded: chain e residue 52 GLU Chi-restraints excluded: chain e residue 98 THR Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain e residue 130 SER Chi-restraints excluded: chain e residue 138 VAL Chi-restraints excluded: chain e residue 178 LYS Chi-restraints excluded: chain e residue 189 LYS Chi-restraints excluded: chain e residue 251 ILE Chi-restraints excluded: chain e residue 269 LYS Chi-restraints excluded: chain e residue 292 LEU Chi-restraints excluded: chain e residue 294 MET Chi-restraints excluded: chain g residue 5 LYS Chi-restraints excluded: chain g residue 50 VAL Chi-restraints excluded: chain g residue 65 VAL Chi-restraints excluded: chain g residue 83 VAL Chi-restraints excluded: chain g residue 88 ASP Chi-restraints excluded: chain g residue 108 GLU Chi-restraints excluded: chain g residue 134 VAL Chi-restraints excluded: chain g residue 164 VAL Chi-restraints excluded: chain g residue 206 VAL Chi-restraints excluded: chain g residue 296 ILE Chi-restraints excluded: chain h residue 1 TYR Chi-restraints excluded: chain h residue 12 ASP Chi-restraints excluded: chain h residue 36 GLU Chi-restraints excluded: chain h residue 102 ILE Chi-restraints excluded: chain h residue 105 CYS Chi-restraints excluded: chain i residue 17 ASN Chi-restraints excluded: chain i residue 22 LEU Chi-restraints excluded: chain i residue 43 THR Chi-restraints excluded: chain i residue 50 VAL Chi-restraints excluded: chain i residue 59 LYS Chi-restraints excluded: chain i residue 91 LYS Chi-restraints excluded: chain i residue 105 THR Chi-restraints excluded: chain i residue 134 VAL Chi-restraints excluded: chain i residue 164 VAL Chi-restraints excluded: chain i residue 296 ILE Chi-restraints excluded: chain j residue 13 SER Chi-restraints excluded: chain j residue 65 VAL Chi-restraints excluded: chain j residue 129 LEU Chi-restraints excluded: chain j residue 137 GLU Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 191 MET Chi-restraints excluded: chain j residue 206 VAL Chi-restraints excluded: chain j residue 300 VAL Chi-restraints excluded: chain k residue 44 VAL Chi-restraints excluded: chain k residue 49 SER Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 105 THR Chi-restraints excluded: chain k residue 191 MET Chi-restraints excluded: chain k residue 199 VAL Chi-restraints excluded: chain k residue 210 LYS Chi-restraints excluded: chain k residue 241 GLU Chi-restraints excluded: chain k residue 260 VAL Chi-restraints excluded: chain k residue 300 VAL Chi-restraints excluded: chain l residue 5 LYS Chi-restraints excluded: chain l residue 9 VAL Chi-restraints excluded: chain l residue 22 LEU Chi-restraints excluded: chain l residue 98 GLU Chi-restraints excluded: chain l residue 145 VAL Chi-restraints excluded: chain l residue 188 GLU Chi-restraints excluded: chain l residue 245 THR Chi-restraints excluded: chain l residue 266 ASN Chi-restraints excluded: chain l residue 281 LYS Chi-restraints excluded: chain l residue 284 THR Chi-restraints excluded: chain l residue 300 VAL Chi-restraints excluded: chain m residue 4 LEU Chi-restraints excluded: chain m residue 9 VAL Chi-restraints excluded: chain m residue 13 SER Chi-restraints excluded: chain m residue 29 SER Chi-restraints excluded: chain m residue 34 THR Chi-restraints excluded: chain m residue 44 VAL Chi-restraints excluded: chain m residue 91 LYS Chi-restraints excluded: chain m residue 137 GLU Chi-restraints excluded: chain m residue 156 LEU Chi-restraints excluded: chain m residue 206 VAL Chi-restraints excluded: chain m residue 255 VAL Chi-restraints excluded: chain m residue 287 ASP Chi-restraints excluded: chain m residue 296 ILE Chi-restraints excluded: chain B residue 2 ILE Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 60 GLU Chi-restraints excluded: chain B residue 114 ILE Chi-restraints excluded: chain B residue 153 THR Chi-restraints excluded: chain C residue 2 ARG Chi-restraints excluded: chain C residue 7 VAL Chi-restraints excluded: chain C residue 13 ASP Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 141 VAL Chi-restraints excluded: chain C residue 167 GLU Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain C residue 182 MET Chi-restraints excluded: chain C residue 203 THR Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 31 LEU Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 165 LEU Chi-restraints excluded: chain D residue 166 LEU Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 189 LYS Chi-restraints excluded: chain D residue 267 GLU Chi-restraints excluded: chain E residue 1 MET Chi-restraints excluded: chain E residue 6 LEU Chi-restraints excluded: chain E residue 40 VAL Chi-restraints excluded: chain E residue 55 SER Chi-restraints excluded: chain E residue 121 ILE Chi-restraints excluded: chain E residue 126 VAL Chi-restraints excluded: chain E residue 130 SER Chi-restraints excluded: chain E residue 142 ASN Chi-restraints excluded: chain E residue 267 GLU Chi-restraints excluded: chain E residue 270 ARG Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 83 VAL Chi-restraints excluded: chain G residue 91 LYS Chi-restraints excluded: chain G residue 172 MET Chi-restraints excluded: chain G residue 211 LEU Chi-restraints excluded: chain G residue 296 ILE Chi-restraints excluded: chain H residue 1 TYR Chi-restraints excluded: chain H residue 12 ASP Chi-restraints excluded: chain H residue 36 GLU Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 146 MET Chi-restraints excluded: chain H residue 148 LEU Chi-restraints excluded: chain H residue 156 LYS Chi-restraints excluded: chain I residue 9 VAL Chi-restraints excluded: chain I residue 13 SER Chi-restraints excluded: chain I residue 22 LEU Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 74 LYS Chi-restraints excluded: chain I residue 91 LYS Chi-restraints excluded: chain I residue 134 VAL Chi-restraints excluded: chain I residue 164 VAL Chi-restraints excluded: chain I residue 212 SER Chi-restraints excluded: chain I residue 296 ILE Chi-restraints excluded: chain J residue 13 SER Chi-restraints excluded: chain J residue 129 LEU Chi-restraints excluded: chain J residue 146 ASN Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 192 LEU Chi-restraints excluded: chain J residue 211 LEU Chi-restraints excluded: chain J residue 300 VAL Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 191 MET Chi-restraints excluded: chain K residue 210 LYS Chi-restraints excluded: chain K residue 214 GLN Chi-restraints excluded: chain K residue 260 VAL Chi-restraints excluded: chain K residue 274 MET Chi-restraints excluded: chain L residue 5 LYS Chi-restraints excluded: chain L residue 22 LEU Chi-restraints excluded: chain L residue 29 SER Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 100 SER Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain L residue 188 GLU Chi-restraints excluded: chain L residue 191 MET Chi-restraints excluded: chain L residue 214 GLN Chi-restraints excluded: chain L residue 245 THR Chi-restraints excluded: chain L residue 281 LYS Chi-restraints excluded: chain L residue 300 VAL Chi-restraints excluded: chain M residue 13 SER Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 191 MET Chi-restraints excluded: chain M residue 287 ASP Chi-restraints excluded: chain M residue 296 ILE Chi-restraints excluded: chain M residue 300 VAL Chi-restraints excluded: chain A residue 9 SER Chi-restraints excluded: chain A residue 17 VAL Chi-restraints excluded: chain A residue 46 GLN Chi-restraints excluded: chain A residue 52 VAL Chi-restraints excluded: chain A residue 66 VAL Chi-restraints excluded: chain A residue 86 THR Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 180 LEU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 238 THR Chi-restraints excluded: chain A residue 268 ILE Chi-restraints excluded: chain A residue 311 GLN Chi-restraints excluded: chain A residue 364 ASN Chi-restraints excluded: chain A residue 568 GLN Chi-restraints excluded: chain A residue 626 MET Chi-restraints excluded: chain A residue 662 THR Chi-restraints excluded: chain A residue 702 LYS Chi-restraints excluded: chain A residue 725 VAL Chi-restraints excluded: chain A residue 745 ARG Chi-restraints excluded: chain A residue 871 LYS Chi-restraints excluded: chain A residue 873 GLU Chi-restraints excluded: chain A residue 876 VAL Chi-restraints excluded: chain A residue 878 THR Chi-restraints excluded: chain A residue 924 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 506 optimal weight: 2.9990 chunk 679 optimal weight: 0.9990 chunk 195 optimal weight: 0.2980 chunk 588 optimal weight: 0.8980 chunk 94 optimal weight: 0.6980 chunk 177 optimal weight: 5.9990 chunk 638 optimal weight: 4.9990 chunk 267 optimal weight: 1.9990 chunk 655 optimal weight: 0.0010 chunk 80 optimal weight: 0.9980 chunk 117 optimal weight: 0.5980 overall best weight: 0.4986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 29 ASN ** h 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 261 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 55 ASN ** I 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 294 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3369 r_free = 0.3369 target = 0.108578 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3089 r_free = 0.3089 target = 0.095565 restraints weight = 242461.571| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3161 r_free = 0.3161 target = 0.098928 restraints weight = 117178.609| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3184 r_free = 0.3184 target = 0.100052 restraints weight = 55205.771| |-----------------------------------------------------------------------------| r_work (final): 0.3181 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3181 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3181 r_free = 0.3181 target_work(ls_wunit_k1) = 0.100 | | occupancies: max = 1.00 min = 0.18 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3181 r_free = 0.3181 target_work(ls_wunit_k1) = 0.100 | | occupancies: max = 1.00 min = 0.16 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3181 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7715 moved from start: 0.3304 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.198 69125 Z= 0.286 Angle : 0.697 59.138 95066 Z= 0.387 Chirality : 0.043 0.582 10887 Planarity : 0.004 0.140 11155 Dihedral : 19.527 177.070 12394 Min Nonbonded Distance : 0.820 Molprobity Statistics. All-atom Clashscore : 16.09 Ramachandran Plot: Outliers : 0.23 % Allowed : 4.63 % Favored : 95.14 % Rotamer: Outliers : 3.83 % Allowed : 25.31 % Favored : 70.86 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 1.08 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.81 (0.09), residues: 7796 helix: 0.66 (0.10), residues: 2729 sheet: -1.03 (0.14), residues: 1308 loop : -1.21 (0.10), residues: 3759 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.082 0.001 TRP l 239 HIS 0.006 0.001 HIS D 257 PHE 0.056 0.001 PHE a 776 TYR 0.060 0.002 TYR d 100 ARG 0.039 0.001 ARG e 125 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 23547.73 seconds wall clock time: 409 minutes 16.57 seconds (24556.57 seconds total)