Starting phenix.real_space_refine on Sun Oct 13 17:16:28 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8k23_36826/10_2024/8k23_36826_neut.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8k23_36826/10_2024/8k23_36826.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.75 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8k23_36826/10_2024/8k23_36826.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8k23_36826/10_2024/8k23_36826.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8k23_36826/10_2024/8k23_36826_neut.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8k23_36826/10_2024/8k23_36826_neut.cif" } resolution = 3.75 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= 0.027 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 261 5.16 5 C 41473 2.51 5 N 11447 2.21 5 O 13674 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 153 residue(s): 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5477/modules/chem_data/mon_lib" Total number of atoms: 67168 Number of models: 1 Model: "" Number of chains: 34 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: 2316 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 295, 2306 Classifications: {'peptide': 295} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'PTRANS': 5, 'TRANS': 289} Unresolved non-hydrogen bonds: 49 Unresolved non-hydrogen angles: 59 Unresolved non-hydrogen dihedrals: 44 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 Conformer: "B" Number of residues, atoms: 295, 2306 Classifications: {'peptide': 295} Incomplete info: {'truncation_to_alanine': 11} Link IDs: {'PTRANS': 5, 'TRANS': 289} Unresolved non-hydrogen bonds: 49 Unresolved non-hydrogen angles: 59 Unresolved non-hydrogen dihedrals: 44 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'ASP:plan': 1, 'PHE:plan': 1, 'GLU:plan': 2, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 33 bond proxies already assigned to first conformer: 2342 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: 7259 Number of conformers: 1 Conformer: "" Number of residues, atoms: 929, 7259 Classifications: {'peptide': 929} Incomplete info: {'truncation_to_alanine': 29} Link IDs: {'PTRANS': 22, 'TRANS': 906} Unresolved non-hydrogen bonds: 99 Unresolved non-hydrogen angles: 125 Unresolved non-hydrogen dihedrals: 83 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 2, 'ASN:plan1': 3, 'ASP:plan': 3, 'PHE:plan': 2, 'GLU:plan': 3, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 65 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: 7242 Number of conformers: 1 Conformer: "" Number of residues, atoms: 929, 7242 Classifications: {'peptide': 929} Incomplete info: {'truncation_to_alanine': 33} Link IDs: {'PTRANS': 22, 'TRANS': 906} Unresolved chain link angles: 1 Unresolved non-hydrogen bonds: 118 Unresolved non-hydrogen angles: 148 Unresolved non-hydrogen dihedrals: 102 Unresolved non-hydrogen chiralities: 5 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 3, 'ASN:plan1': 2, 'ASP:plan': 4, 'PHE:plan': 2, 'GLU:plan': 3, 'ARG:plan': 1} Unresolved non-hydrogen planarities: 72 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: 2326 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 295, 2316 Classifications: {'peptide': 295} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PTRANS': 5, 'TRANS': 289} Unresolved non-hydrogen bonds: 39 Unresolved non-hydrogen angles: 47 Unresolved non-hydrogen dihedrals: 36 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'PHE:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 23 Conformer: "B" Number of residues, atoms: 295, 2316 Classifications: {'peptide': 295} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PTRANS': 5, 'TRANS': 289} Unresolved non-hydrogen bonds: 39 Unresolved non-hydrogen angles: 47 Unresolved non-hydrogen dihedrals: 36 Planarities with less than four sites: {'GLN:plan1': 1, 'TYR:plan': 1, 'PHE:plan': 1, 'ASP:plan': 2} Unresolved non-hydrogen planarities: 23 bond proxies already assigned to first conformer: 2352 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: "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: 31.66, per 1000 atoms: 0.47 Number of scatterers: 67168 At special positions: 0 Unit cell: (128.7, 190.3, 330, 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 261 16.00 P 309 15.00 O 13674 8.00 N 11447 7.00 C 41473 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: 12.85 Conformation dependent library (CDL) restraints added in 6.5 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: 230 helices and 76 sheets defined 36.1% alpha, 9.8% beta 48 base pairs and 162 stacking pairs defined. Time for finding SS restraints: 18.97 Creating SS restraints... 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: 3.965A 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: 3.655A 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: 4.016A pdb=" N LEU D 202 " --> pdb=" O TYR D 198 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N LEU D 220 " --> pdb=" O SER D 216 " (cutoff:3.500A) Processing helix chain 'D' and resid 237 through 244 removed outlier: 3.581A 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: 4.034A 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: 4.075A 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: 3.931A 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: 3.641A pdb=" N VAL H 19 " --> pdb=" O GLY H 15 " (cutoff:3.500A) Processing helix chain 'H' and resid 61 through 69 removed outlier: 3.964A 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: 3.590A 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: 3.675A pdb=" N LEU I 115 " --> pdb=" O ASP I 111 " (cutoff:3.500A) Processing helix chain 'I' and resid 163 through 178 removed outlier: 3.574A pdb=" N ALA I 167 " --> pdb=" O ASP I 163 " (cutoff:3.500A) removed outlier: 3.899A 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: 3.924A 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: 3.930A 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: 3.683A 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: 4.802A pdb=" N TRP A 351 " --> pdb=" O LYS A 348 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N ASN A 353 " --> pdb=" O ALA A 350 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N VAL A 355 " --> pdb=" O GLN A 352 " (cutoff:3.500A) Processing helix chain 'A' and resid 376 through 388 removed outlier: 3.937A 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: 3.552A 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: 3.655A 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: 4.193A 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 '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: 3.598A 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: 3.517A 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: 4.802A pdb=" N TRP a 351 " --> pdb=" O LYS a 348 " (cutoff:3.500A) removed outlier: 3.577A 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: 3.937A 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: 3.552A 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: 3.654A 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: 4.192A 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: 3.597A 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: 4.190A 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: 3.965A 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: 3.551A 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: 3.934A 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: 3.538A 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: 3.558A 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: 4.166A 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: 3.931A 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: 3.675A pdb=" N LEU i 115 " --> pdb=" O ASP i 111 " (cutoff:3.500A) Processing helix chain 'i' and resid 163 through 178 removed outlier: 3.574A 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: 3.946A 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: 3.748A 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: 3.717A 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: 3.502A 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 sheet with id=AA1, 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=AA2, first strand: chain 'B' and resid 31 through 32 Processing sheet with id=AA3, 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=AA4, first strand: chain 'B' and resid 139 through 142 Processing sheet with id=AA5, first strand: chain 'D' and resid 12 through 16 removed outlier: 8.111A pdb=" N ASN D 12 " --> pdb=" O VAL D 46 " (cutoff:3.500A) removed outlier: 6.883A pdb=" N ILE D 48 " --> pdb=" O ASN D 12 " (cutoff:3.500A) removed outlier: 6.907A 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: 5.550A 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: 6.515A 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: 5.588A 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=AA6, first strand: chain 'D' and resid 37 through 39 removed outlier: 7.452A 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=AA7, first strand: chain 'G' and resid 11 through 12 Processing sheet with id=AA8, 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=AA9, 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: 5.960A 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=AB1, 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=AB2, 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=AB2 Processing sheet with id=AB3, first strand: chain 'H' and resid 90 through 93 removed outlier: 3.651A pdb=" N PHE H 147 " --> pdb=" O VAL H 93 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'I' and resid 11 through 12 Processing sheet with id=AB5, 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=AB5 Processing sheet with id=AB6, 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=AB7, first strand: chain 'J' and resid 11 through 12 Processing sheet with id=AB8, 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=AB8 Processing sheet with id=AB9, first strand: chain 'J' and resid 40 through 47 Processing sheet with id=AC1, 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: 3.655A pdb=" N VAL J 260 " --> pdb=" O VAL J 255 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC1 Processing sheet with id=AC2, first strand: chain 'K' and resid 9 through 12 removed outlier: 3.799A pdb=" N LEU K 10 " --> pdb=" O PHE K 301 " (cutoff:3.500A) Processing sheet with id=AC3, 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=AC3 Processing sheet with id=AC4, first strand: chain 'K' and resid 40 through 47 Processing sheet with id=AC5, first strand: chain 'K' and resid 254 through 255 Processing sheet with id=AC6, first strand: chain 'L' and resid 11 through 12 Processing sheet with id=AC7, 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=AC7 Processing sheet with id=AC8, 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=AC9, 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=AD1, 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=AD2, first strand: chain 'M' and resid 11 through 12 Processing sheet with id=AD3, 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=AD3 Processing sheet with id=AD4, first strand: chain 'M' and resid 40 through 44 Processing sheet with id=AD5, 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=AD5 Processing sheet with id=AD6, 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=AD7, 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=AD7 Processing sheet with id=AD8, 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: 7.341A 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: 6.713A 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: 7.384A 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=AD9, first strand: chain 'A' and resid 674 through 679 removed outlier: 5.832A pdb=" N LYS A 675 " --> pdb=" O ILE A 719 " (cutoff:3.500A) removed outlier: 7.196A 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: 5.886A 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: 7.737A 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: 6.838A pdb=" N ALA A 737 " --> pdb=" O HIS A 768 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'A' and resid 881 through 882 Processing sheet with id=AE2, 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=AE3, 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: 3.856A pdb=" N LYS a 306 " --> pdb=" O ASN a 298 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE3 Processing sheet with id=AE4, 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: 7.341A 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: 7.330A 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=AE5, 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: 6.278A pdb=" N LEU a 677 " --> pdb=" O VAL a 721 " (cutoff:3.500A) removed outlier: 6.439A 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: 5.886A 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: 7.736A 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=AE6, first strand: chain 'a' and resid 881 through 882 Processing sheet with id=AE7, 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=AE8, first strand: chain 'b' and resid 31 through 32 Processing sheet with id=AE9, 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=AF1, first strand: chain 'b' and resid 139 through 142 Processing sheet with id=AF2, first strand: chain 'd' and resid 37 through 39 removed outlier: 7.727A pdb=" N VAL d 23 " --> pdb=" O THR d 57 " (cutoff:3.500A) Processing sheet with id=AF3, 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: 3.873A pdb=" N ILE d 87 " --> pdb=" O TRP d 73 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'e' and resid 2 through 5 removed outlier: 6.332A 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: 5.546A pdb=" N LEU e 50 " --> pdb=" O THR e 74 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'e' and resid 19 through 24 Processing sheet with id=AF6, first strand: chain 'g' and resid 11 through 12 Processing sheet with id=AF7, 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=AF8, first strand: chain 'g' and resid 40 through 46 removed outlier: 7.383A 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: 5.959A 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=AF9, 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=AG1, 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=AG1 Processing sheet with id=AG2, 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=AG3, first strand: chain 'i' and resid 11 through 12 Processing sheet with id=AG4, 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=AG4 Processing sheet with id=AG5, 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=AG6, first strand: chain 'j' and resid 11 through 12 Processing sheet with id=AG7, 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=AG7 Processing sheet with id=AG8, first strand: chain 'j' and resid 39 through 47 Processing sheet with id=AG9, 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=AG9 Processing sheet with id=AH1, first strand: chain 'k' and resid 9 through 12 removed outlier: 3.799A pdb=" N LEU k 10 " --> pdb=" O PHE k 301 " (cutoff:3.500A) Processing sheet with id=AH2, 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=AH2 Processing sheet with id=AH3, first strand: chain 'k' and resid 40 through 47 Processing sheet with id=AH4, first strand: chain 'k' and resid 254 through 255 Processing sheet with id=AH5, first strand: chain 'l' and resid 11 through 12 Processing sheet with id=AH6, 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=AH6 Processing sheet with id=AH7, 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=AH8, first strand: chain 'l' and resid 203 through 204 removed outlier: 4.510A pdb=" N GLN l 214 " --> pdb=" O GLU l 204 " (cutoff:3.500A) Processing sheet with id=AH9, 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=AI1, first strand: chain 'm' and resid 11 through 12 Processing sheet with id=AI2, 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=AI2 Processing sheet with id=AI3, first strand: chain 'm' and resid 40 through 44 Processing sheet with id=AI4, 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=AI4 2124 hydrogen bonds defined for protein. 6032 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: 29.03 Time building geometry restraints manager: 15.14 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.17 - 1.30: 10744 1.30 - 1.43: 19856 1.43 - 1.56: 37376 1.56 - 1.69: 669 1.69 - 1.82: 435 Bond restraints: 69080 Sorted by residual: bond pdb=" N TYR a 84 " pdb=" CA TYR a 84 " ideal model delta sigma weight residual 1.462 1.366 0.095 1.15e-02 7.56e+03 6.85e+01 bond pdb=" CA LEU e 31 " pdb=" C LEU e 31 " ideal model delta sigma weight residual 1.528 1.435 0.092 1.32e-02 5.74e+03 4.88e+01 bond pdb=" CA LYS D 24 " pdb=" C LYS D 24 " ideal model delta sigma weight residual 1.521 1.446 0.076 1.19e-02 7.06e+03 4.03e+01 bond pdb=" CA LYS A 83 " pdb=" C LYS A 83 " ideal model delta sigma weight residual 1.523 1.439 0.084 1.34e-02 5.57e+03 3.90e+01 bond pdb=" C LYS D 24 " pdb=" O LYS D 24 " ideal model delta sigma weight residual 1.236 1.174 0.061 1.20e-02 6.94e+03 2.61e+01 ... (remaining 69075 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.76: 91972 2.76 - 5.51: 2418 5.51 - 8.27: 481 8.27 - 11.03: 119 11.03 - 13.78: 19 Bond angle restraints: 95009 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 113.97 100.67 13.30 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 113.97 100.68 13.29 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 111.20 118.39 -7.19 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 112.90 103.39 9.51 9.60e-01 1.09e+00 9.82e+01 ... (remaining 95004 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.60: 37910 35.60 - 71.19: 2492 71.19 - 106.79: 136 106.79 - 142.38: 10 142.38 - 177.98: 21 Dihedral angle restraints: 40569 sinusoidal: 18010 harmonic: 22559 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 73.45 73.55 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 73.47 73.53 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 34.40 -69.40 1 8.00e+00 1.56e-02 9.72e+01 ... (remaining 40566 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.134: 10388 0.134 - 0.268: 447 0.268 - 0.403: 39 0.403 - 0.537: 8 0.537 - 0.671: 4 Chirality restraints: 10886 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 8.26e+00 ... (remaining 10883 not shown) Planarity restraints: 11148 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 3.34e+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=" CA ASN i 53 " -0.022 2.00e-02 2.50e+03 4.39e-02 1.93e+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 11145 not shown) Histogram of nonbonded interaction distances: 1.24 - 1.97: 9 1.97 - 2.70: 3390 2.70 - 3.43: 97034 3.43 - 4.17: 190213 4.17 - 4.90: 314740 Nonbonded interactions: 605386 Sorted by model distance: nonbonded pdb=" NE2 GLN D 261 " pdb=" NZ LYS a 344 " model vdw 1.237 3.200 nonbonded pdb=" NZ LYS e 174 " pdb=" O ALA l 243 " model vdw 1.436 3.120 nonbonded pdb=" NZ LYS e 174 " pdb=" C ALA l 243 " model vdw 1.711 3.350 nonbonded pdb=" CD GLN D 261 " pdb=" NZ LYS a 344 " model vdw 1.754 3.350 nonbonded pdb=" OE1 GLU D 267 " pdb=" CD LYS a 65 " model vdw 1.779 3.440 ... (remaining 605381 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 88 and (name N or name C \ A or name C or name O or name CB )) or resid 89 or (resid 90 through 93 and (nam \ e N or name CA or name C or name O or name CB )) or resid 94 through 929 or resi \ d 1000 through 1001)) selection = (chain 'a' and (resid 1 through 14 or (resid 15 and (name N or name CA or name C \ or name O or name CB )) or resid 16 through 30 or (resid 31 and (name N or name \ CA or name C or name O or name CB )) or resid 32 through 929 or resid 1000 thro \ ugh 1001)) } ncs_group { reference = chain 'B' selection = chain 'b' } ncs_group { reference = chain 'C' selection = chain 'c' } ncs_group { reference = (chain 'D' and ((resid 1 through 3 and (name N or name CA or name C or name O or \ name CB )) or resid 4 through 8 or (resid 9 through 11 and (name N or name CA o \ r name C or 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 CB )) or resid 95 through 105 or (resid 106 and (name N or name CA or n \ ame C or name O or name CB )) or resid 107 through 149 or resid 151 through 286 \ or resid 288 through 295)) selection = (chain 'E' and ((resid 1 through 3 and (name N or name CA or name C or name O or \ name CB )) or resid 4 through 8 or (resid 9 through 11 and (name N or name CA o \ r name C or 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 7 \ 6 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 na \ me C or name O or name CB )) or resid 113 through 149 or resid 151 through 192 o \ r (resid 193 and (name N or name CA or name C or name O or name CB )) or resid 1 \ 94 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 through 29 \ 5 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'd' and (resid 1 through 8 or (resid 9 through 11 and (name N or name CA \ or name C or 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 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 o \ r name C or name O or name CB )) or resid 113 through 149 or resid 151 through 1 \ 92 or (resid 193 and (name N or name CA or name C or name O or name CB )) or res \ id 194 through 269 or (resid 270 and (name N or name CA or name C or name O or n \ ame CB )) or resid 271 through 286 or resid 288 through 293 or (resid 294 throug \ h 295 and (name N or name CA or name C or name O or name CB )))) selection = (chain 'e' and ((resid 1 through 3 and (name N or name CA or name C or name O or \ name CB )) or resid 4 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 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 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 o \ r name O or name CB )) or resid 113 through 149 or resid 151 through 192 or (res \ id 193 and (name N or name CA or name C or name O or name CB )) or resid 194 thr \ ough 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 through 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: 3.600 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.330 Construct map_model_manager: 0.090 Extract box with map and model: 2.110 Check model and map are aligned: 0.400 Set scattering table: 0.480 Process input model: 135.580 Find NCS groups from input model: 2.590 Set up NCS constraints: 0.420 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:2.540 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 148.160 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7301 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 0.095 69080 Z= 0.434 Angle : 1.112 13.784 95009 Z= 0.651 Chirality : 0.066 0.671 10886 Planarity : 0.007 0.144 11148 Dihedral : 21.267 177.981 26133 Min Nonbonded Distance : 1.237 Molprobity Statistics. All-atom Clashscore : 8.81 Ramachandran Plot: Outliers : 0.39 % Allowed : 5.63 % Favored : 93.98 % Rotamer: Outliers : 5.81 % Allowed : 26.10 % Favored : 68.08 % 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: -2.78 (0.08), residues: 7796 helix: -1.85 (0.08), residues: 2657 sheet: -0.80 (0.15), residues: 1186 loop : -2.16 (0.08), residues: 3953 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 0.022 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 2240 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 379 poor density : 1861 time to evaluate : 5.625 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: B 18 THR cc_start: 0.8168 (p) cc_final: 0.7887 (p) REVERT: B 51 SER cc_start: 0.7889 (m) cc_final: 0.7684 (m) REVERT: B 66 LEU cc_start: 0.8274 (mt) cc_final: 0.8040 (mt) REVERT: B 70 ASN cc_start: 0.8105 (m-40) cc_final: 0.7784 (m110) REVERT: B 89 LYS cc_start: 0.7941 (OUTLIER) cc_final: 0.7709 (mmtp) REVERT: B 96 GLU cc_start: 0.7616 (tt0) cc_final: 0.7314 (tm-30) REVERT: B 133 GLU cc_start: 0.7629 (tt0) cc_final: 0.7410 (tt0) REVERT: C 39 MET cc_start: 0.6237 (OUTLIER) cc_final: 0.5901 (ptp) REVERT: C 74 GLN cc_start: 0.8120 (pt0) cc_final: 0.7891 (pt0) REVERT: C 75 ASP cc_start: 0.7451 (m-30) cc_final: 0.7056 (m-30) REVERT: C 84 ASN cc_start: 0.7146 (m-40) cc_final: 0.6905 (m110) REVERT: C 115 ASP cc_start: 0.7023 (t0) cc_final: 0.6658 (t0) REVERT: C 187 LYS cc_start: 0.8453 (ttmm) cc_final: 0.8149 (ttmm) REVERT: C 201 LYS cc_start: 0.8041 (mtpp) cc_final: 0.7712 (mttp) REVERT: C 227 ASP cc_start: 0.8033 (m-30) cc_final: 0.7715 (m-30) REVERT: C 238 LYS cc_start: 0.7909 (mtmt) cc_final: 0.7657 (mtpp) REVERT: D 63 MET cc_start: 0.8518 (ptm) cc_final: 0.8199 (ptp) REVERT: D 88 CYS cc_start: 0.8577 (t) cc_final: 0.7997 (t) REVERT: D 90 LEU cc_start: 0.8915 (mp) cc_final: 0.8670 (mp) REVERT: D 111 GLU cc_start: 0.8023 (mm-30) cc_final: 0.7745 (mm-30) REVERT: D 123 LYS cc_start: 0.8213 (OUTLIER) cc_final: 0.7877 (tptt) REVERT: D 124 MET cc_start: 0.7526 (mtt) cc_final: 0.7218 (mtt) REVERT: D 127 ASP cc_start: 0.7574 (t70) cc_final: 0.7187 (t0) REVERT: D 135 ASP cc_start: 0.8269 (p0) cc_final: 0.7989 (p0) REVERT: D 163 GLU cc_start: 0.8056 (mp0) cc_final: 0.7710 (mp0) REVERT: D 179 GLU cc_start: 0.7786 (OUTLIER) cc_final: 0.7491 (pp20) REVERT: D 183 GLU cc_start: 0.8578 (OUTLIER) cc_final: 0.8141 (tm-30) REVERT: D 185 GLU cc_start: 0.7814 (mm-30) cc_final: 0.7400 (mm-30) REVERT: D 191 ASP cc_start: 0.7600 (t0) cc_final: 0.7224 (t0) REVERT: D 194 SER cc_start: 0.8336 (OUTLIER) cc_final: 0.7901 (t) REVERT: D 196 ASP cc_start: 0.7499 (p0) cc_final: 0.7145 (p0) REVERT: D 222 ILE cc_start: 0.8375 (OUTLIER) cc_final: 0.8070 (mt) REVERT: D 223 ASP cc_start: 0.8488 (p0) cc_final: 0.8010 (p0) REVERT: D 225 SER cc_start: 0.8929 (OUTLIER) cc_final: 0.8340 (t) REVERT: D 241 ASP cc_start: 0.8481 (t0) cc_final: 0.8198 (t0) REVERT: D 247 LYS cc_start: 0.7333 (mmmt) cc_final: 0.7030 (mmmt) REVERT: D 280 ASP cc_start: 0.8398 (t0) cc_final: 0.8032 (t0) REVERT: D 288 ASN cc_start: 0.6976 (m-40) cc_final: 0.6658 (t0) REVERT: E 100 TYR cc_start: 0.7697 (m-80) cc_final: 0.6998 (m-80) REVERT: E 104 TRP cc_start: 0.8278 (t-100) cc_final: 0.8064 (t-100) REVERT: E 105 VAL cc_start: 0.8041 (t) cc_final: 0.7776 (m) REVERT: E 113 LYS cc_start: 0.8477 (mmmm) cc_final: 0.8268 (mttp) REVERT: E 124 MET cc_start: 0.7565 (OUTLIER) cc_final: 0.7345 (ptp) REVERT: E 127 ASP cc_start: 0.7315 (t70) cc_final: 0.6997 (t70) REVERT: E 140 VAL cc_start: 0.8251 (t) cc_final: 0.8030 (m) REVERT: E 154 LYS cc_start: 0.8294 (mttt) cc_final: 0.7766 (ttpp) REVERT: E 178 LYS cc_start: 0.8291 (tptp) cc_final: 0.8063 (tptp) REVERT: E 190 ARG cc_start: 0.8355 (tpt90) cc_final: 0.8015 (tpt170) REVERT: G 88 ASP cc_start: 0.7884 (t70) cc_final: 0.7397 (t70) REVERT: G 156 LEU cc_start: 0.8138 (mp) cc_final: 0.7893 (mt) REVERT: G 200 PHE cc_start: 0.8070 (m-80) cc_final: 0.7392 (m-80) REVERT: G 266 ASN cc_start: 0.7710 (p0) cc_final: 0.7372 (p0) REVERT: G 274 MET cc_start: 0.7268 (mtp) cc_final: 0.6871 (mtp) REVERT: H 17 ASN cc_start: 0.7172 (OUTLIER) cc_final: 0.6876 (m-40) REVERT: H 22 LYS cc_start: 0.8063 (tppp) cc_final: 0.7854 (mmtt) REVERT: H 107 LYS cc_start: 0.7146 (pttt) cc_final: 0.6731 (mtmt) REVERT: I 9 VAL cc_start: 0.6815 (OUTLIER) cc_final: 0.6601 (t) REVERT: I 12 TYR cc_start: 0.8460 (m-80) cc_final: 0.8180 (m-80) REVERT: I 30 ASP cc_start: 0.7410 (t0) cc_final: 0.6957 (t0) REVERT: I 63 GLN cc_start: 0.6921 (mm110) cc_final: 0.6709 (mm-40) REVERT: I 94 LEU cc_start: 0.7250 (tp) cc_final: 0.6976 (tp) REVERT: I 108 GLU cc_start: 0.6667 (pp20) cc_final: 0.6206 (pp20) REVERT: I 140 GLU cc_start: 0.7921 (tt0) cc_final: 0.7523 (tt0) REVERT: I 163 ASP cc_start: 0.7690 (p0) cc_final: 0.7429 (p0) REVERT: I 197 SER cc_start: 0.8764 (t) cc_final: 0.8139 (p) REVERT: I 198 GLU cc_start: 0.7939 (tm-30) cc_final: 0.7457 (tm-30) REVERT: I 200 PHE cc_start: 0.8193 (m-80) cc_final: 0.7784 (m-80) REVERT: I 226 ASP cc_start: 0.7409 (OUTLIER) cc_final: 0.7196 (p0) REVERT: I 228 LYS cc_start: 0.6893 (OUTLIER) cc_final: 0.6653 (mmtt) REVERT: I 250 GLU cc_start: 0.7102 (mm-30) cc_final: 0.6636 (mm-30) REVERT: I 262 TYR cc_start: 0.8457 (m-80) cc_final: 0.8180 (m-80) REVERT: I 289 MET cc_start: 0.7315 (mtp) cc_final: 0.6963 (mtm) REVERT: J 23 MET cc_start: 0.8088 (mtt) cc_final: 0.7747 (mtp) REVERT: J 74 LYS cc_start: 0.7767 (mttp) cc_final: 0.7381 (mttp) REVERT: J 80 LYS cc_start: 0.8168 (ttmm) cc_final: 0.7559 (mttm) REVERT: J 84 LYS cc_start: 0.8252 (OUTLIER) cc_final: 0.7974 (ttmm) REVERT: J 140 GLU cc_start: 0.7761 (tt0) cc_final: 0.7486 (tt0) REVERT: J 161 ASP cc_start: 0.7396 (p0) cc_final: 0.7177 (p0) REVERT: J 188 GLU cc_start: 0.7869 (mt-10) cc_final: 0.7204 (mt-10) REVERT: J 192 LEU cc_start: 0.8449 (tp) cc_final: 0.8033 (tp) REVERT: J 240 TYR cc_start: 0.8458 (p90) cc_final: 0.7817 (p90) REVERT: J 266 ASN cc_start: 0.8222 (p0) cc_final: 0.8021 (p0) REVERT: J 284 THR cc_start: 0.8149 (p) cc_final: 0.7946 (p) REVERT: J 286 GLU cc_start: 0.7382 (pm20) cc_final: 0.7052 (pm20) REVERT: K 42 LYS cc_start: 0.8296 (pttt) cc_final: 0.8014 (pttt) REVERT: K 53 ASN cc_start: 0.6432 (OUTLIER) cc_final: 0.6014 (m110) REVERT: K 58 ASP cc_start: 0.7225 (OUTLIER) cc_final: 0.6765 (p0) REVERT: K 59 LYS cc_start: 0.7698 (ptpt) cc_final: 0.7243 (ptpp) REVERT: K 84 LYS cc_start: 0.8323 (ttmm) cc_final: 0.8012 (ttpp) REVERT: K 121 TYR cc_start: 0.7728 (t80) cc_final: 0.7005 (t80) REVERT: K 138 SER cc_start: 0.8282 (p) cc_final: 0.7863 (p) REVERT: K 140 GLU cc_start: 0.7679 (tt0) cc_final: 0.6912 (tt0) REVERT: K 156 LEU cc_start: 0.8345 (mp) cc_final: 0.7599 (mt) REVERT: K 168 GLU cc_start: 0.7604 (tm-30) cc_final: 0.7361 (tm-30) REVERT: K 197 SER cc_start: 0.8242 (t) cc_final: 0.7805 (p) REVERT: K 219 ASN cc_start: 0.8060 (t0) cc_final: 0.7849 (t0) REVERT: K 262 TYR cc_start: 0.8620 (m-80) cc_final: 0.8388 (m-80) REVERT: K 285 GLU cc_start: 0.7096 (tm-30) cc_final: 0.6831 (tm-30) REVERT: K 289 MET cc_start: 0.7222 (mtp) cc_final: 0.6819 (mtm) REVERT: L 12 TYR cc_start: 0.8524 (m-80) cc_final: 0.8106 (m-80) REVERT: L 15 LYS cc_start: 0.8079 (mptt) cc_final: 0.7784 (mmtm) REVERT: L 30 ASP cc_start: 0.7474 (t70) cc_final: 0.7222 (t0) REVERT: L 33 ASN cc_start: 0.8375 (m-40) cc_final: 0.7931 (m-40) REVERT: L 101 ASN cc_start: 0.8676 (m-40) cc_final: 0.8134 (m-40) REVERT: L 121 TYR cc_start: 0.7747 (t80) cc_final: 0.6899 (t80) REVERT: L 156 LEU cc_start: 0.8168 (mt) cc_final: 0.7185 (mt) REVERT: L 159 GLU cc_start: 0.7679 (pm20) cc_final: 0.7243 (pm20) REVERT: L 165 ASP cc_start: 0.8105 (OUTLIER) cc_final: 0.7789 (m-30) REVERT: L 168 GLU cc_start: 0.7741 (OUTLIER) cc_final: 0.7520 (mm-30) REVERT: L 172 MET cc_start: 0.7771 (OUTLIER) cc_final: 0.7348 (ptt) REVERT: L 200 PHE cc_start: 0.8731 (m-80) cc_final: 0.8445 (m-80) REVERT: L 204 GLU cc_start: 0.7466 (mp0) cc_final: 0.7098 (mp0) REVERT: L 237 ASP cc_start: 0.8745 (t0) cc_final: 0.8343 (t0) REVERT: L 266 ASN cc_start: 0.8338 (OUTLIER) cc_final: 0.7561 (p0) REVERT: M 104 GLN cc_start: 0.7421 (tt0) cc_final: 0.7053 (tt0) REVERT: M 133 ARG cc_start: 0.8104 (mtp85) cc_final: 0.7819 (mtp180) REVERT: M 137 GLU cc_start: 0.6729 (mp0) cc_final: 0.6505 (mp0) REVERT: M 159 GLU cc_start: 0.7085 (pm20) cc_final: 0.6867 (pm20) REVERT: M 165 ASP cc_start: 0.7618 (m-30) cc_final: 0.7221 (m-30) REVERT: M 186 LYS cc_start: 0.8165 (mtmm) cc_final: 0.7865 (mtmm) REVERT: M 200 PHE cc_start: 0.8476 (m-80) cc_final: 0.7937 (m-80) REVERT: M 204 GLU cc_start: 0.7249 (mm-30) cc_final: 0.6912 (mm-30) REVERT: M 221 GLN cc_start: 0.8283 (tt0) cc_final: 0.8044 (tt0) REVERT: M 262 TYR cc_start: 0.8415 (m-10) cc_final: 0.8181 (m-80) REVERT: A 247 ARG cc_start: 0.8150 (OUTLIER) cc_final: 0.7733 (mtm-85) REVERT: A 248 LYS cc_start: 0.8521 (OUTLIER) cc_final: 0.8057 (mmmt) REVERT: A 277 MET cc_start: 0.7648 (mtm) cc_final: 0.6920 (mtm) REVERT: A 416 ASP cc_start: 0.8005 (p0) cc_final: 0.7720 (p0) REVERT: A 541 SER cc_start: 0.7504 (OUTLIER) cc_final: 0.7236 (t) REVERT: A 554 GLU cc_start: 0.7799 (mm-30) cc_final: 0.7469 (mm-30) REVERT: A 587 GLU cc_start: 0.8019 (mt-10) cc_final: 0.7686 (mt-10) REVERT: A 592 GLN cc_start: 0.7909 (pp30) cc_final: 0.7527 (pp30) REVERT: A 622 GLN cc_start: 0.8133 (OUTLIER) cc_final: 0.7554 (mt0) REVERT: A 623 ASP cc_start: 0.8022 (OUTLIER) cc_final: 0.7730 (t0) REVERT: A 638 ASN cc_start: 0.8282 (m-40) cc_final: 0.8081 (m-40) REVERT: A 664 GLU cc_start: 0.7463 (tm-30) cc_final: 0.6755 (tp30) REVERT: A 707 LYS cc_start: 0.8652 (mmtt) cc_final: 0.8368 (mmmm) REVERT: A 711 ASP cc_start: 0.7618 (t0) cc_final: 0.7365 (t0) REVERT: A 778 ARG cc_start: 0.8556 (mtm-85) cc_final: 0.8001 (mtm-85) REVERT: A 841 THR cc_start: 0.8910 (OUTLIER) cc_final: 0.8284 (p) REVERT: A 844 ILE cc_start: 0.7992 (pp) cc_final: 0.7758 (pt) REVERT: A 848 ASN cc_start: 0.5306 (OUTLIER) cc_final: 0.3019 (t0) REVERT: A 862 GLU cc_start: 0.7754 (tp30) cc_final: 0.7435 (tm-30) REVERT: A 874 ASP cc_start: 0.8001 (OUTLIER) cc_final: 0.7704 (m-30) REVERT: A 879 ASP cc_start: 0.8156 (m-30) cc_final: 0.7651 (t0) REVERT: a 164 LYS cc_start: 0.8289 (mmmt) cc_final: 0.7758 (mmmt) REVERT: a 172 ASP cc_start: 0.7591 (OUTLIER) cc_final: 0.7351 (p0) REVERT: a 226 GLU cc_start: 0.7445 (tt0) cc_final: 0.7105 (tt0) REVERT: a 229 LYS cc_start: 0.8621 (ptmm) cc_final: 0.8373 (ptmm) REVERT: a 247 ARG cc_start: 0.8114 (OUTLIER) cc_final: 0.7818 (mtm-85) REVERT: a 248 LYS cc_start: 0.8311 (OUTLIER) cc_final: 0.7827 (mmmt) REVERT: a 365 MET cc_start: 0.8638 (tmm) cc_final: 0.8232 (tmm) REVERT: a 416 ASP cc_start: 0.7929 (p0) cc_final: 0.7651 (p0) REVERT: a 541 SER cc_start: 0.7449 (OUTLIER) cc_final: 0.6985 (t) REVERT: a 554 GLU cc_start: 0.7931 (mm-30) cc_final: 0.7519 (mm-30) REVERT: a 591 ASP cc_start: 0.7367 (t0) cc_final: 0.7103 (t0) REVERT: a 622 GLN cc_start: 0.8087 (OUTLIER) cc_final: 0.7790 (mt0) REVERT: a 623 ASP cc_start: 0.7922 (OUTLIER) cc_final: 0.7607 (t0) REVERT: a 627 GLU cc_start: 0.7288 (pp20) cc_final: 0.6915 (pp20) REVERT: a 631 GLN cc_start: 0.8015 (tp40) cc_final: 0.7617 (tp40) REVERT: a 645 VAL cc_start: 0.7735 (t) cc_final: 0.7462 (p) REVERT: a 657 ASP cc_start: 0.7097 (t0) cc_final: 0.6878 (t0) REVERT: a 664 GLU cc_start: 0.7479 (tm-30) cc_final: 0.6937 (tp30) REVERT: a 707 LYS cc_start: 0.8651 (mmtt) cc_final: 0.8338 (mmmm) REVERT: a 716 THR cc_start: 0.6322 (OUTLIER) cc_final: 0.6017 (p) REVERT: a 772 TYR cc_start: 0.8258 (m-80) cc_final: 0.7779 (m-80) REVERT: a 826 LYS cc_start: 0.8425 (pttm) cc_final: 0.8224 (pttt) REVERT: a 848 ASN cc_start: 0.5487 (OUTLIER) cc_final: 0.3008 (t0) REVERT: a 872 ASN cc_start: 0.8161 (m110) cc_final: 0.7941 (m-40) REVERT: a 874 ASP cc_start: 0.8064 (OUTLIER) cc_final: 0.7797 (m-30) REVERT: a 879 ASP cc_start: 0.8030 (m-30) cc_final: 0.7375 (t0) REVERT: a 893 GLN cc_start: 0.8031 (OUTLIER) cc_final: 0.7621 (mm110) REVERT: a 918 ILE cc_start: 0.8505 (OUTLIER) cc_final: 0.8179 (tp) REVERT: a 927 TYR cc_start: 0.7275 (p90) cc_final: 0.7071 (p90) REVERT: b 2 ILE cc_start: 0.7228 (OUTLIER) cc_final: 0.6890 (mt) REVERT: b 6 ILE cc_start: 0.7932 (mm) cc_final: 0.7628 (mt) REVERT: b 8 ASP cc_start: 0.7730 (OUTLIER) cc_final: 0.7458 (t0) REVERT: b 71 MET cc_start: 0.7740 (tpp) cc_final: 0.7246 (tpp) REVERT: b 75 ILE cc_start: 0.7725 (mt) cc_final: 0.7507 (mm) REVERT: b 133 GLU cc_start: 0.7655 (tt0) cc_final: 0.7401 (tt0) REVERT: c 1 MET cc_start: 0.6973 (tmm) cc_final: 0.6745 (tpp) REVERT: c 21 ASP cc_start: 0.7867 (OUTLIER) cc_final: 0.7608 (t0) REVERT: c 26 MET cc_start: 0.8323 (tpt) cc_final: 0.8115 (tpp) REVERT: c 75 ASP cc_start: 0.7317 (m-30) cc_final: 0.7098 (m-30) REVERT: c 89 GLN cc_start: 0.8028 (mm-40) cc_final: 0.7675 (mm110) REVERT: c 144 ASP cc_start: 0.6371 (OUTLIER) cc_final: 0.6163 (p0) REVERT: c 147 GLU cc_start: 0.6961 (OUTLIER) cc_final: 0.6653 (mt-10) REVERT: c 218 LYS cc_start: 0.7620 (OUTLIER) cc_final: 0.7400 (mtpp) REVERT: c 227 ASP cc_start: 0.8117 (m-30) cc_final: 0.7857 (m-30) REVERT: c 238 LYS cc_start: 0.7983 (mtmt) cc_final: 0.7603 (mtpp) REVERT: d 20 LYS cc_start: 0.8395 (ttpp) cc_final: 0.8137 (tmtt) REVERT: d 34 ASP cc_start: 0.8455 (p0) cc_final: 0.8210 (p0) REVERT: d 126 VAL cc_start: 0.8153 (t) cc_final: 0.7946 (m) REVERT: d 136 PHE cc_start: 0.8802 (p90) cc_final: 0.8021 (p90) REVERT: d 183 GLU cc_start: 0.8129 (tp30) cc_final: 0.7908 (tp30) REVERT: d 225 SER cc_start: 0.8200 (t) cc_final: 0.7546 (t) REVERT: e 13 MET cc_start: 0.7359 (OUTLIER) cc_final: 0.6709 (ttm) REVERT: e 14 TYR cc_start: 0.6772 (m-80) cc_final: 0.6186 (m-80) REVERT: e 22 LEU cc_start: 0.7842 (pt) cc_final: 0.7637 (pp) REVERT: e 29 CYS cc_start: 0.7740 (m) cc_final: 0.7432 (m) REVERT: e 100 TYR cc_start: 0.7796 (m-80) cc_final: 0.7411 (m-80) REVERT: e 104 TRP cc_start: 0.8083 (t-100) cc_final: 0.7841 (t-100) REVERT: e 110 ASP cc_start: 0.7140 (t0) cc_final: 0.6521 (t0) REVERT: e 124 MET cc_start: 0.8090 (OUTLIER) cc_final: 0.7756 (ptp) REVERT: e 169 GLU cc_start: 0.6620 (mm-30) cc_final: 0.6120 (mm-30) REVERT: e 207 TYR cc_start: 0.8016 (t80) cc_final: 0.7795 (t80) REVERT: e 240 PHE cc_start: 0.7595 (m-10) cc_final: 0.7209 (m-10) REVERT: e 244 ASP cc_start: 0.7501 (m-30) cc_final: 0.7039 (m-30) REVERT: e 290 LYS cc_start: 0.7246 (mmtm) cc_final: 0.7001 (mmmm) REVERT: g 29 SER cc_start: 0.7660 (p) cc_final: 0.7422 (p) REVERT: g 80 LYS cc_start: 0.7887 (mtpp) cc_final: 0.7609 (mtpp) REVERT: g 118 ARG cc_start: 0.7658 (mtt90) cc_final: 0.7457 (mtt180) REVERT: g 156 LEU cc_start: 0.8201 (mp) cc_final: 0.7979 (mp) REVERT: g 171 ASP cc_start: 0.7393 (t0) cc_final: 0.7181 (m-30) REVERT: g 186 LYS cc_start: 0.7761 (mttp) cc_final: 0.7502 (mttp) REVERT: g 191 MET cc_start: 0.7751 (mtm) cc_final: 0.6924 (mtm) REVERT: g 195 GLU cc_start: 0.6883 (tp30) cc_final: 0.6675 (mm-30) REVERT: g 204 GLU cc_start: 0.7373 (mt-10) cc_final: 0.7070 (mt-10) REVERT: g 252 TYR cc_start: 0.7418 (m-10) cc_final: 0.6835 (m-10) REVERT: g 287 ASP cc_start: 0.7002 (t70) cc_final: 0.6624 (t0) REVERT: h 65 LEU cc_start: 0.7766 (pp) cc_final: 0.7536 (tp) REVERT: h 80 LYS cc_start: 0.8632 (mtmm) cc_final: 0.8210 (mtmm) REVERT: h 124 LYS cc_start: 0.6859 (mmmm) cc_final: 0.6517 (mmmm) REVERT: h 129 LYS cc_start: 0.8203 (tppp) cc_final: 0.7998 (tppp) REVERT: i 30 ASP cc_start: 0.7591 (t0) cc_final: 0.6901 (t0) REVERT: i 32 ASP cc_start: 0.7252 (t0) cc_final: 0.6881 (m-30) REVERT: i 33 ASN cc_start: 0.7886 (p0) cc_final: 0.7175 (p0) REVERT: i 84 LYS cc_start: 0.8381 (OUTLIER) cc_final: 0.7894 (mttm) REVERT: i 108 GLU cc_start: 0.6799 (pp20) cc_final: 0.6517 (pp20) REVERT: i 140 GLU cc_start: 0.7718 (tt0) cc_final: 0.7338 (tt0) REVERT: i 159 GLU cc_start: 0.7167 (pm20) cc_final: 0.6919 (pm20) REVERT: i 197 SER cc_start: 0.8830 (t) cc_final: 0.8460 (p) REVERT: i 198 GLU cc_start: 0.7879 (tm-30) cc_final: 0.7392 (tm-30) REVERT: i 200 PHE cc_start: 0.8187 (m-80) cc_final: 0.7823 (m-80) REVERT: i 204 GLU cc_start: 0.7398 (OUTLIER) cc_final: 0.7015 (pt0) REVERT: i 228 LYS cc_start: 0.6723 (OUTLIER) cc_final: 0.6475 (mmtt) REVERT: i 241 GLU cc_start: 0.6945 (mp0) cc_final: 0.6638 (mp0) REVERT: i 250 GLU cc_start: 0.7595 (mm-30) cc_final: 0.7171 (mm-30) REVERT: i 294 ASN cc_start: 0.7736 (m-40) cc_final: 0.7340 (m-40) REVERT: j 42 LYS cc_start: 0.8419 (pttm) cc_final: 0.8169 (pttt) REVERT: j 74 LYS cc_start: 0.7822 (mttp) cc_final: 0.7462 (mttm) REVERT: j 80 LYS cc_start: 0.8301 (ttmm) cc_final: 0.7320 (mttp) REVERT: j 111 ASP cc_start: 0.7654 (t0) cc_final: 0.7211 (t0) REVERT: j 121 TYR cc_start: 0.7624 (t80) cc_final: 0.7394 (t80) REVERT: j 140 GLU cc_start: 0.7785 (tt0) cc_final: 0.7205 (tt0) REVERT: j 163 ASP cc_start: 0.7929 (p0) cc_final: 0.7540 (p0) REVERT: j 188 GLU cc_start: 0.7838 (mt-10) cc_final: 0.7198 (mt-10) REVERT: j 190 TYR cc_start: 0.6722 (m-80) cc_final: 0.6131 (m-80) REVERT: j 192 LEU cc_start: 0.8458 (tp) cc_final: 0.8186 (tp) REVERT: j 226 ASP cc_start: 0.6809 (OUTLIER) cc_final: 0.6224 (p0) REVERT: j 252 TYR cc_start: 0.7571 (m-80) cc_final: 0.7167 (m-80) REVERT: j 260 VAL cc_start: 0.7844 (m) cc_final: 0.7534 (p) REVERT: j 262 TYR cc_start: 0.8335 (m-10) cc_final: 0.8084 (m-80) REVERT: j 275 ASP cc_start: 0.7980 (m-30) cc_final: 0.7611 (m-30) REVERT: j 287 ASP cc_start: 0.7582 (t70) cc_final: 0.7350 (t70) REVERT: j 300 VAL cc_start: 0.7563 (p) cc_final: 0.7299 (p) REVERT: k 30 ASP cc_start: 0.7035 (OUTLIER) cc_final: 0.6626 (p0) REVERT: k 53 ASN cc_start: 0.6486 (OUTLIER) cc_final: 0.5170 (m110) REVERT: k 59 LYS cc_start: 0.7652 (ptpt) cc_final: 0.7437 (ptpp) REVERT: k 88 ASP cc_start: 0.7868 (m-30) cc_final: 0.7483 (m-30) REVERT: k 138 SER cc_start: 0.8443 (p) cc_final: 0.8169 (p) REVERT: k 140 GLU cc_start: 0.7622 (tt0) cc_final: 0.6713 (tt0) REVERT: k 168 GLU cc_start: 0.7526 (tm-30) cc_final: 0.7154 (tm-30) REVERT: k 178 SER cc_start: 0.7900 (p) cc_final: 0.7675 (p) REVERT: k 186 LYS cc_start: 0.8101 (mtpm) cc_final: 0.7655 (mtpm) REVERT: k 188 GLU cc_start: 0.7623 (mm-30) cc_final: 0.7384 (mm-30) REVERT: k 197 SER cc_start: 0.7938 (t) cc_final: 0.7731 (p) REVERT: k 209 SER cc_start: 0.8056 (p) cc_final: 0.7793 (p) REVERT: k 217 ASP cc_start: 0.7731 (p0) cc_final: 0.7456 (p0) REVERT: k 241 GLU cc_start: 0.7439 (mm-30) cc_final: 0.7202 (mm-30) REVERT: k 269 ASP cc_start: 0.8418 (p0) cc_final: 0.7911 (p0) REVERT: k 275 ASP cc_start: 0.7800 (m-30) cc_final: 0.7273 (m-30) REVERT: k 285 GLU cc_start: 0.7130 (tm-30) cc_final: 0.6412 (tm-30) REVERT: l 9 VAL cc_start: 0.7928 (t) cc_final: 0.7688 (t) REVERT: l 31 ARG cc_start: 0.8333 (mmm-85) cc_final: 0.7901 (mmm-85) REVERT: l 33 ASN cc_start: 0.8421 (m-40) cc_final: 0.8098 (m-40) REVERT: l 101 ASN cc_start: 0.8507 (m-40) cc_final: 0.8194 (m-40) REVERT: l 156 LEU cc_start: 0.8215 (mt) cc_final: 0.8012 (mt) REVERT: l 163 ASP cc_start: 0.8003 (p0) cc_final: 0.7715 (t0) REVERT: l 164 VAL cc_start: 0.8308 (OUTLIER) cc_final: 0.8007 (p) REVERT: l 172 MET cc_start: 0.7621 (OUTLIER) cc_final: 0.7244 (ptt) REVERT: l 186 LYS cc_start: 0.8461 (mmtp) cc_final: 0.8154 (mttp) REVERT: l 200 PHE cc_start: 0.8543 (m-80) cc_final: 0.8326 (m-80) REVERT: l 204 GLU cc_start: 0.7442 (mp0) cc_final: 0.6457 (mp0) REVERT: l 205 PHE cc_start: 0.7122 (t80) cc_final: 0.6817 (t80) REVERT: l 234 ARG cc_start: 0.7521 (ptt-90) cc_final: 0.7261 (ptt-90) REVERT: l 245 THR cc_start: 0.8708 (t) cc_final: 0.8435 (p) REVERT: l 266 ASN cc_start: 0.8171 (OUTLIER) cc_final: 0.7766 (p0) REVERT: l 285 GLU cc_start: 0.7579 (tp30) cc_final: 0.7280 (tp30) REVERT: m 30 ASP cc_start: 0.7342 (t0) cc_final: 0.7101 (t0) REVERT: m 42 LYS cc_start: 0.8160 (pttm) cc_final: 0.7951 (pttt) REVERT: m 80 LYS cc_start: 0.8019 (mmmm) cc_final: 0.7408 (mmmm) REVERT: m 104 GLN cc_start: 0.7589 (tt0) cc_final: 0.7257 (tt0) REVERT: m 111 ASP cc_start: 0.7599 (t0) cc_final: 0.7393 (t0) REVERT: m 140 GLU cc_start: 0.7439 (tt0) cc_final: 0.7230 (tt0) REVERT: m 200 PHE cc_start: 0.8545 (m-80) cc_final: 0.7683 (m-80) REVERT: m 204 GLU cc_start: 0.7229 (mm-30) cc_final: 0.6993 (mm-30) REVERT: m 221 GLN cc_start: 0.8183 (tt0) cc_final: 0.7954 (tt0) REVERT: m 227 GLN cc_start: 0.7350 (pm20) cc_final: 0.6970 (pm20) REVERT: m 233 ILE cc_start: 0.7051 (mm) cc_final: 0.6845 (mm) outliers start: 379 outliers final: 94 residues processed: 2034 average time/residue: 0.6816 time to fit residues: 2286.2461 Evaluate side-chains 1732 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 150 poor density : 1582 time to evaluate : 5.494 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 87 LEU Chi-restraints excluded: chain B residue 89 LYS Chi-restraints excluded: chain C residue 39 MET Chi-restraints excluded: chain C residue 170 ILE Chi-restraints excluded: chain C residue 178 LYS Chi-restraints excluded: chain C residue 179 LEU Chi-restraints excluded: chain D residue 3 LYS Chi-restraints excluded: chain D residue 24 LYS Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 123 LYS Chi-restraints excluded: chain D residue 166 LEU Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 178 LYS Chi-restraints excluded: chain D residue 179 GLU 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 225 SER Chi-restraints excluded: chain D residue 264 SER Chi-restraints excluded: chain D residue 267 GLU Chi-restraints excluded: chain E residue 124 MET Chi-restraints excluded: chain G residue 48 GLN 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 H residue 17 ASN Chi-restraints excluded: chain I residue 9 VAL Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 89 VAL Chi-restraints excluded: chain I residue 91 LYS Chi-restraints excluded: chain I residue 204 GLU Chi-restraints excluded: chain I residue 226 ASP Chi-restraints excluded: chain I residue 228 LYS Chi-restraints excluded: chain I residue 284 THR Chi-restraints excluded: chain J residue 84 LYS Chi-restraints excluded: chain J residue 88 ASP Chi-restraints excluded: chain J residue 89 VAL Chi-restraints excluded: chain J residue 146 ASN Chi-restraints excluded: chain J residue 226 ASP Chi-restraints excluded: chain K residue 30 ASP Chi-restraints excluded: chain K residue 53 ASN Chi-restraints excluded: chain K residue 58 ASP Chi-restraints excluded: chain K residue 207 GLU 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 102 THR Chi-restraints excluded: chain L residue 109 ASN 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 266 ASN 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 M residue 199 VAL Chi-restraints excluded: chain A residue 83 LYS 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 541 SER Chi-restraints excluded: chain A residue 622 GLN Chi-restraints excluded: chain A residue 623 ASP Chi-restraints excluded: chain A residue 626 MET 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 874 ASP Chi-restraints excluded: chain A residue 876 VAL Chi-restraints excluded: chain A residue 901 GLN Chi-restraints excluded: chain A residue 914 LEU Chi-restraints excluded: chain A residue 916 LYS Chi-restraints excluded: chain a residue 84 TYR Chi-restraints excluded: chain a residue 85 THR 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 541 SER Chi-restraints excluded: chain a residue 622 GLN Chi-restraints excluded: chain a residue 623 ASP 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 716 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 874 ASP Chi-restraints excluded: chain a residue 876 VAL Chi-restraints excluded: chain a residue 893 GLN Chi-restraints excluded: chain a residue 901 GLN Chi-restraints excluded: chain a residue 914 LEU Chi-restraints excluded: chain a residue 916 LYS Chi-restraints excluded: chain a residue 918 ILE Chi-restraints excluded: chain b residue 2 ILE Chi-restraints excluded: chain b residue 8 ASP Chi-restraints excluded: chain b residue 93 THR Chi-restraints excluded: chain c residue 21 ASP Chi-restraints excluded: chain c residue 144 ASP Chi-restraints excluded: chain c residue 147 GLU Chi-restraints excluded: chain c residue 170 ILE Chi-restraints excluded: chain c residue 178 LYS Chi-restraints excluded: chain c residue 218 LYS Chi-restraints excluded: chain d residue 52 GLU 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 d residue 189 LYS Chi-restraints excluded: chain e residue 13 MET Chi-restraints excluded: chain e residue 37 VAL Chi-restraints excluded: chain e residue 98 THR Chi-restraints excluded: chain e residue 116 SER Chi-restraints excluded: chain e residue 124 MET Chi-restraints excluded: chain e residue 126 VAL Chi-restraints excluded: chain g residue 48 GLN Chi-restraints excluded: chain g residue 50 VAL Chi-restraints excluded: chain g residue 53 ASN Chi-restraints excluded: chain g residue 129 LEU Chi-restraints excluded: chain h residue 12 ASP Chi-restraints excluded: chain i residue 84 LYS Chi-restraints excluded: chain i residue 91 LYS Chi-restraints excluded: chain i residue 204 GLU Chi-restraints excluded: chain i residue 228 LYS Chi-restraints excluded: chain i residue 284 THR Chi-restraints excluded: chain j residue 88 ASP Chi-restraints excluded: chain j residue 146 ASN Chi-restraints excluded: chain j residue 226 ASP 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 109 ASN Chi-restraints excluded: chain l residue 164 VAL Chi-restraints excluded: chain l residue 168 GLU Chi-restraints excluded: chain l residue 172 MET Chi-restraints excluded: chain l residue 266 ASN Chi-restraints excluded: chain m residue 188 GLU Chi-restraints excluded: chain m residue 195 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 678 optimal weight: 0.8980 chunk 609 optimal weight: 0.8980 chunk 338 optimal weight: 4.9990 chunk 208 optimal weight: 0.8980 chunk 411 optimal weight: 4.9990 chunk 325 optimal weight: 0.8980 chunk 630 optimal weight: 1.9990 chunk 243 optimal weight: 1.9990 chunk 383 optimal weight: 7.9990 chunk 469 optimal weight: 0.1980 chunk 730 optimal weight: 1.9990 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 85 GLN C 78 ASN C 228 GLN D 12 ASN D 25 ASN ** D 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 58 ASN ** D 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 261 GLN E 30 HIS E 32 HIS G 53 ASN ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 203 GLN I 17 ASN I 219 ASN ** J 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 146 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 221 GLN K 27 ASN K 53 ASN K 63 GLN K 69 ASN ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 174 GLN A 622 GLN A 666 GLN A 768 HIS A 833 HIS A 848 ASN ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 174 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 405 GLN a 622 GLN a 666 GLN a 768 HIS a 833 HIS a 848 ASN a 872 ASN b 85 GLN b 134 HIS b 172 GLN ** c 78 ASN ** 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 288 ASN ** e 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** e 192 HIS e 288 ASN g 53 ASN ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 104 GLN g 109 ASN ** h 17 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 77 HIS i 17 ASN i 219 ASN ** j 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 53 ASN k 69 ASN k 146 ASN k 203 GLN l 109 ASN l 288 GLN m 17 ASN m 101 ASN Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7357 moved from start: 0.1665 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.082 69080 Z= 0.251 Angle : 0.632 9.229 95009 Z= 0.347 Chirality : 0.044 0.287 10886 Planarity : 0.005 0.096 11148 Dihedral : 20.231 177.983 12697 Min Nonbonded Distance : 2.107 Molprobity Statistics. All-atom Clashscore : 11.25 Ramachandran Plot: Outliers : 0.21 % Allowed : 4.29 % Favored : 95.51 % Rotamer: Outliers : 4.56 % Allowed : 24.72 % Favored : 70.72 % 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: -1.75 (0.09), residues: 7796 helix: -0.49 (0.09), residues: 2690 sheet: -0.72 (0.15), residues: 1182 loop : -1.79 (0.09), residues: 3924 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP A 897 HIS 0.014 0.001 HIS a 330 PHE 0.016 0.001 PHE a 8 TYR 0.021 0.002 TYR A 119 ARG 0.009 0.001 ARG e 190 *********************** 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 1930 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 297 poor density : 1633 time to evaluate : 5.676 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: B 51 SER cc_start: 0.7899 (m) cc_final: 0.7642 (m) REVERT: B 70 ASN cc_start: 0.8238 (m-40) cc_final: 0.8003 (m110) REVERT: B 89 LYS cc_start: 0.8072 (mppt) cc_final: 0.7855 (mmtp) REVERT: B 96 GLU cc_start: 0.7613 (tt0) cc_final: 0.7297 (tm-30) REVERT: B 130 TYR cc_start: 0.7188 (t80) cc_final: 0.6116 (t80) REVERT: B 133 GLU cc_start: 0.7572 (tt0) cc_final: 0.7351 (tt0) REVERT: B 136 TYR cc_start: 0.8290 (t80) cc_final: 0.7781 (t80) REVERT: C 75 ASP cc_start: 0.7434 (m-30) cc_final: 0.7027 (m-30) REVERT: C 84 ASN cc_start: 0.7204 (m-40) cc_final: 0.6961 (m-40) REVERT: C 115 ASP cc_start: 0.7045 (t0) cc_final: 0.6513 (t0) REVERT: C 147 GLU cc_start: 0.7089 (mm-30) cc_final: 0.6721 (mm-30) REVERT: C 172 GLU cc_start: 0.6304 (OUTLIER) cc_final: 0.6084 (mm-30) REVERT: C 187 LYS cc_start: 0.8486 (ttmm) cc_final: 0.8257 (ttmm) REVERT: C 201 LYS cc_start: 0.8068 (mtpp) cc_final: 0.7820 (mttt) REVERT: C 227 ASP cc_start: 0.8200 (m-30) cc_final: 0.7883 (m-30) REVERT: D 63 MET cc_start: 0.8441 (ptm) cc_final: 0.8235 (ptp) REVERT: D 88 CYS cc_start: 0.8695 (t) cc_final: 0.8410 (t) REVERT: D 90 LEU cc_start: 0.8705 (mp) cc_final: 0.8476 (mp) REVERT: D 101 MET cc_start: 0.7881 (mmm) cc_final: 0.7608 (tpp) REVERT: D 111 GLU cc_start: 0.8205 (mm-30) cc_final: 0.7882 (mm-30) REVERT: D 113 LYS cc_start: 0.8692 (mtpp) cc_final: 0.8470 (mtpp) REVERT: D 127 ASP cc_start: 0.7613 (t70) cc_final: 0.7055 (t0) REVERT: D 135 ASP cc_start: 0.8259 (p0) cc_final: 0.7989 (p0) REVERT: D 178 LYS cc_start: 0.7530 (OUTLIER) cc_final: 0.7077 (tptp) REVERT: D 183 GLU cc_start: 0.8541 (OUTLIER) cc_final: 0.8057 (tm-30) REVERT: D 185 GLU cc_start: 0.7832 (mm-30) cc_final: 0.7400 (mm-30) REVERT: D 191 ASP cc_start: 0.7624 (t0) cc_final: 0.7160 (t0) REVERT: D 194 SER cc_start: 0.8452 (OUTLIER) cc_final: 0.8139 (t) REVERT: D 225 SER cc_start: 0.8437 (m) cc_final: 0.8188 (t) REVERT: D 234 ARG cc_start: 0.8215 (mmm-85) cc_final: 0.7961 (tpt90) REVERT: D 267 GLU cc_start: 0.7106 (OUTLIER) cc_final: 0.6752 (mm-30) REVERT: E 80 ASP cc_start: 0.7647 (t0) cc_final: 0.7320 (t0) REVERT: E 103 ASN cc_start: 0.8231 (m110) cc_final: 0.7780 (m-40) REVERT: E 127 ASP cc_start: 0.7277 (t70) cc_final: 0.7035 (t0) REVERT: E 154 LYS cc_start: 0.8238 (mttt) cc_final: 0.7898 (tttt) REVERT: E 179 GLU cc_start: 0.7759 (tp30) cc_final: 0.7470 (tp30) REVERT: E 247 LYS cc_start: 0.8032 (OUTLIER) cc_final: 0.7813 (mtmt) REVERT: E 270 ARG cc_start: 0.7747 (ptm-80) cc_final: 0.7519 (ptm-80) REVERT: E 290 LYS cc_start: 0.7675 (mmtp) cc_final: 0.7458 (mmmm) REVERT: G 88 ASP cc_start: 0.7946 (t70) cc_final: 0.7586 (t70) REVERT: G 101 ASN cc_start: 0.7868 (m-40) cc_final: 0.7291 (m-40) REVERT: G 163 ASP cc_start: 0.8047 (p0) cc_final: 0.7721 (p0) REVERT: G 195 GLU cc_start: 0.7242 (tp30) cc_final: 0.6885 (mm-30) REVERT: G 198 GLU cc_start: 0.7803 (tm-30) cc_final: 0.7322 (tm-30) REVERT: G 257 ARG cc_start: 0.6885 (mtt-85) cc_final: 0.6419 (mtt-85) REVERT: G 266 ASN cc_start: 0.7919 (p0) cc_final: 0.7474 (p0) REVERT: G 274 MET cc_start: 0.7153 (mtp) cc_final: 0.6821 (mtp) REVERT: H 7 THR cc_start: 0.8562 (m) cc_final: 0.8250 (t) REVERT: H 12 ASP cc_start: 0.7048 (OUTLIER) cc_final: 0.6731 (p0) REVERT: H 17 ASN cc_start: 0.7185 (m-40) cc_final: 0.6922 (m110) REVERT: H 22 LYS cc_start: 0.8156 (tppp) cc_final: 0.7951 (mmtt) REVERT: H 107 LYS cc_start: 0.7262 (pttt) cc_final: 0.6663 (mtmt) REVERT: I 9 VAL cc_start: 0.6882 (OUTLIER) cc_final: 0.6664 (t) REVERT: I 30 ASP cc_start: 0.7316 (t0) cc_final: 0.7012 (t0) REVERT: I 32 ASP cc_start: 0.7314 (t0) cc_final: 0.6751 (m-30) REVERT: I 140 GLU cc_start: 0.7971 (tt0) cc_final: 0.7573 (tt0) REVERT: I 156 LEU cc_start: 0.8588 (mt) cc_final: 0.8327 (mp) REVERT: I 159 GLU cc_start: 0.7529 (pm20) cc_final: 0.7264 (pm20) REVERT: I 197 SER cc_start: 0.8678 (t) cc_final: 0.8073 (p) REVERT: I 198 GLU cc_start: 0.7944 (tm-30) cc_final: 0.7429 (tm-30) REVERT: I 226 ASP cc_start: 0.7394 (OUTLIER) cc_final: 0.7151 (p0) REVERT: I 250 GLU cc_start: 0.7251 (mm-30) cc_final: 0.6700 (mm-30) REVERT: I 262 TYR cc_start: 0.8533 (m-80) cc_final: 0.8234 (m-80) REVERT: J 12 TYR cc_start: 0.8187 (m-80) cc_final: 0.7786 (m-80) REVERT: J 61 ASN cc_start: 0.8287 (OUTLIER) cc_final: 0.7737 (t0) REVERT: J 84 LYS cc_start: 0.8130 (OUTLIER) cc_final: 0.7805 (ttmm) REVERT: J 140 GLU cc_start: 0.7551 (tt0) cc_final: 0.7284 (tt0) REVERT: J 146 ASN cc_start: 0.6984 (OUTLIER) cc_final: 0.6747 (p0) REVERT: J 159 GLU cc_start: 0.7832 (pm20) cc_final: 0.7466 (pm20) REVERT: J 240 TYR cc_start: 0.8361 (p90) cc_final: 0.7964 (p90) REVERT: J 275 ASP cc_start: 0.7798 (m-30) cc_final: 0.7502 (m-30) REVERT: K 42 LYS cc_start: 0.8209 (pttt) cc_final: 0.7909 (pttt) REVERT: K 59 LYS cc_start: 0.7695 (ptpt) cc_final: 0.7464 (ptpp) REVERT: K 63 GLN cc_start: 0.6339 (mm-40) cc_final: 0.5964 (mm110) REVERT: K 80 LYS cc_start: 0.7927 (mmmm) cc_final: 0.7635 (mmtp) REVERT: K 84 LYS cc_start: 0.8208 (ttmm) cc_final: 0.7918 (ttpp) REVERT: K 118 ARG cc_start: 0.7520 (mtp85) cc_final: 0.7177 (mtt180) REVERT: K 121 TYR cc_start: 0.7753 (t80) cc_final: 0.7257 (t80) REVERT: K 138 SER cc_start: 0.8326 (p) cc_final: 0.7964 (p) REVERT: K 140 GLU cc_start: 0.7361 (tt0) cc_final: 0.7031 (tt0) REVERT: K 156 LEU cc_start: 0.8284 (mp) cc_final: 0.7511 (mt) REVERT: K 159 GLU cc_start: 0.7805 (pm20) cc_final: 0.6799 (pm20) REVERT: K 168 GLU cc_start: 0.7617 (tm-30) cc_final: 0.7368 (tm-30) REVERT: K 172 MET cc_start: 0.7115 (ptp) cc_final: 0.6775 (ptt) REVERT: K 197 SER cc_start: 0.8338 (t) cc_final: 0.7846 (p) REVERT: K 285 GLU cc_start: 0.7122 (tm-30) cc_final: 0.6477 (tm-30) REVERT: K 289 MET cc_start: 0.7193 (mtp) cc_final: 0.6626 (mtm) REVERT: L 5 LYS cc_start: 0.7597 (tmtp) cc_final: 0.7365 (tmtp) REVERT: L 12 TYR cc_start: 0.8295 (m-80) cc_final: 0.8020 (m-80) REVERT: L 30 ASP cc_start: 0.7449 (t70) cc_final: 0.7149 (t0) REVERT: L 31 ARG cc_start: 0.7872 (mtt180) cc_final: 0.7497 (mtt180) REVERT: L 33 ASN cc_start: 0.8372 (m-40) cc_final: 0.7869 (m-40) REVERT: L 98 GLU cc_start: 0.6433 (OUTLIER) cc_final: 0.6206 (tm-30) REVERT: L 101 ASN cc_start: 0.8471 (m-40) cc_final: 0.8062 (m-40) REVERT: L 108 GLU cc_start: 0.7205 (pm20) cc_final: 0.6968 (pm20) REVERT: L 121 TYR cc_start: 0.8012 (t80) cc_final: 0.7114 (t80) REVERT: L 156 LEU cc_start: 0.8301 (mt) cc_final: 0.7149 (mt) REVERT: L 159 GLU cc_start: 0.7631 (pm20) cc_final: 0.7092 (pm20) REVERT: L 168 GLU cc_start: 0.7905 (tm-30) cc_final: 0.7395 (mm-30) REVERT: L 172 MET cc_start: 0.7876 (ptp) cc_final: 0.7593 (ptt) REVERT: L 204 GLU cc_start: 0.7397 (mp0) cc_final: 0.6434 (mp0) REVERT: L 233 ILE cc_start: 0.8275 (mm) cc_final: 0.7922 (mt) REVERT: L 250 GLU cc_start: 0.7868 (mm-30) cc_final: 0.7540 (mm-30) REVERT: L 266 ASN cc_start: 0.8466 (OUTLIER) cc_final: 0.7762 (p0) REVERT: M 30 ASP cc_start: 0.7247 (t0) cc_final: 0.7015 (t0) REVERT: M 80 LYS cc_start: 0.7989 (mmmm) cc_final: 0.7669 (mmmm) REVERT: M 104 GLN cc_start: 0.7455 (tt0) cc_final: 0.7138 (tt0) REVERT: M 133 ARG cc_start: 0.8050 (mtp85) cc_final: 0.7814 (mtp180) REVERT: M 180 GLU cc_start: 0.7380 (OUTLIER) cc_final: 0.7100 (mp0) REVERT: M 204 GLU cc_start: 0.7315 (mm-30) cc_final: 0.6934 (mm-30) REVERT: M 245 THR cc_start: 0.8680 (t) cc_final: 0.8475 (p) REVERT: A 206 GLU cc_start: 0.7647 (tm-30) cc_final: 0.7257 (tm-30) REVERT: A 248 LYS cc_start: 0.8531 (mppt) cc_final: 0.7889 (mppt) REVERT: A 277 MET cc_start: 0.7918 (mtm) cc_final: 0.7709 (mtm) REVERT: A 416 ASP cc_start: 0.7991 (p0) cc_final: 0.7690 (p0) REVERT: A 592 GLN cc_start: 0.7896 (pp30) cc_final: 0.7618 (pp30) REVERT: A 622 GLN cc_start: 0.8161 (OUTLIER) cc_final: 0.7753 (mm-40) REVERT: A 623 ASP cc_start: 0.8082 (OUTLIER) cc_final: 0.7800 (t0) REVERT: A 631 GLN cc_start: 0.8154 (tp40) cc_final: 0.7926 (tp40) REVERT: A 697 LYS cc_start: 0.8685 (pttt) cc_final: 0.8440 (ttpt) REVERT: A 707 LYS cc_start: 0.8565 (mmtt) cc_final: 0.8344 (mmmm) REVERT: A 711 ASP cc_start: 0.7657 (t0) cc_final: 0.7261 (t0) REVERT: A 772 TYR cc_start: 0.8141 (m-80) cc_final: 0.7817 (m-10) REVERT: A 848 ASN cc_start: 0.5488 (OUTLIER) cc_final: 0.2895 (t0) REVERT: A 862 GLU cc_start: 0.7973 (tp30) cc_final: 0.7658 (tm-30) REVERT: A 879 ASP cc_start: 0.8086 (m-30) cc_final: 0.7503 (t0) REVERT: A 901 GLN cc_start: 0.7382 (mm-40) cc_final: 0.7061 (mp10) REVERT: a 64 ASP cc_start: 0.7431 (p0) cc_final: 0.6562 (p0) REVERT: a 164 LYS cc_start: 0.8292 (mmmt) cc_final: 0.7758 (mmmt) REVERT: a 172 ASP cc_start: 0.7645 (OUTLIER) cc_final: 0.7420 (p0) REVERT: a 180 LEU cc_start: 0.7394 (OUTLIER) cc_final: 0.7132 (mm) REVERT: a 226 GLU cc_start: 0.7590 (tt0) cc_final: 0.7125 (tt0) REVERT: a 248 LYS cc_start: 0.8319 (mppt) cc_final: 0.7702 (mppt) REVERT: a 356 ASN cc_start: 0.8675 (m-40) cc_final: 0.8379 (m-40) REVERT: a 363 ASP cc_start: 0.8187 (p0) cc_final: 0.7914 (p0) REVERT: a 364 ASN cc_start: 0.8743 (OUTLIER) cc_final: 0.8387 (p0) REVERT: a 365 MET cc_start: 0.8659 (tmm) cc_final: 0.8247 (tmm) REVERT: a 416 ASP cc_start: 0.7875 (p0) cc_final: 0.7548 (p0) REVERT: a 491 LYS cc_start: 0.7488 (mmmm) cc_final: 0.7196 (mmmm) REVERT: a 622 GLN cc_start: 0.8041 (OUTLIER) cc_final: 0.7742 (mm-40) REVERT: a 623 ASP cc_start: 0.7939 (OUTLIER) cc_final: 0.7518 (t0) REVERT: a 627 GLU cc_start: 0.7309 (pp20) cc_final: 0.6528 (pp20) REVERT: a 631 GLN cc_start: 0.8079 (tp40) cc_final: 0.7747 (tp40) REVERT: a 645 VAL cc_start: 0.7944 (t) cc_final: 0.7559 (p) REVERT: a 657 ASP cc_start: 0.7493 (t0) cc_final: 0.7104 (t0) REVERT: a 664 GLU cc_start: 0.7426 (tm-30) cc_final: 0.6937 (tp30) REVERT: a 711 ASP cc_start: 0.7567 (t0) cc_final: 0.7288 (t0) REVERT: a 772 TYR cc_start: 0.8241 (m-80) cc_final: 0.7641 (m-10) REVERT: a 778 ARG cc_start: 0.8493 (mtm-85) cc_final: 0.7743 (mtm-85) REVERT: a 848 ASN cc_start: 0.5946 (OUTLIER) cc_final: 0.3260 (t0) REVERT: a 872 ASN cc_start: 0.8047 (m-40) cc_final: 0.7633 (m-40) REVERT: a 879 ASP cc_start: 0.8054 (m-30) cc_final: 0.7371 (t0) REVERT: a 893 GLN cc_start: 0.7979 (OUTLIER) cc_final: 0.7737 (mm110) REVERT: a 901 GLN cc_start: 0.7664 (mm-40) cc_final: 0.7331 (mm-40) REVERT: a 918 ILE cc_start: 0.8494 (tp) cc_final: 0.8286 (tp) REVERT: b 46 MET cc_start: 0.8202 (OUTLIER) cc_final: 0.7795 (mtm) REVERT: b 71 MET cc_start: 0.7851 (tpp) cc_final: 0.7414 (tpp) REVERT: b 130 TYR cc_start: 0.7092 (t80) cc_final: 0.6624 (t80) REVERT: b 133 GLU cc_start: 0.7586 (tt0) cc_final: 0.7354 (tt0) REVERT: b 174 GLU cc_start: 0.7307 (mp0) cc_final: 0.6550 (mp0) REVERT: c 21 ASP cc_start: 0.8052 (m-30) cc_final: 0.7716 (t0) REVERT: c 26 MET cc_start: 0.8298 (tpt) cc_final: 0.8048 (tpp) REVERT: c 39 MET cc_start: 0.6159 (ptm) cc_final: 0.5458 (ttp) REVERT: c 75 ASP cc_start: 0.7423 (m-30) cc_final: 0.7135 (m-30) REVERT: c 89 GLN cc_start: 0.7948 (mm-40) cc_final: 0.7733 (mm110) REVERT: c 105 GLU cc_start: 0.7347 (pm20) cc_final: 0.6658 (pm20) REVERT: c 156 MET cc_start: 0.7530 (mmm) cc_final: 0.7324 (mmm) REVERT: c 172 GLU cc_start: 0.6311 (OUTLIER) cc_final: 0.5762 (mm-30) REVERT: c 218 LYS cc_start: 0.7748 (OUTLIER) cc_final: 0.7529 (mtpp) REVERT: c 238 LYS cc_start: 0.7823 (mtmt) cc_final: 0.7549 (mtpp) REVERT: d 9 GLN cc_start: 0.8382 (mm110) cc_final: 0.8008 (mm110) REVERT: d 17 SER cc_start: 0.7944 (m) cc_final: 0.7724 (t) REVERT: d 20 LYS cc_start: 0.8519 (ttpp) cc_final: 0.8095 (tmtt) REVERT: d 34 ASP cc_start: 0.8500 (p0) cc_final: 0.8284 (p0) REVERT: d 63 MET cc_start: 0.8174 (mtp) cc_final: 0.7753 (ttm) REVERT: d 136 PHE cc_start: 0.8767 (p90) cc_final: 0.8092 (p90) REVERT: d 178 LYS cc_start: 0.7535 (OUTLIER) cc_final: 0.7167 (tptp) REVERT: d 187 GLU cc_start: 0.7444 (OUTLIER) cc_final: 0.6977 (pp20) REVERT: d 190 ARG cc_start: 0.7367 (tpt90) cc_final: 0.6903 (tpt90) REVERT: d 200 LYS cc_start: 0.7403 (ptpt) cc_final: 0.6973 (ptpt) REVERT: d 278 LYS cc_start: 0.8841 (tttp) cc_final: 0.8386 (ttpp) REVERT: e 13 MET cc_start: 0.7480 (ttt) cc_final: 0.7032 (ttt) REVERT: e 14 TYR cc_start: 0.7046 (m-80) cc_final: 0.6370 (m-10) REVERT: e 44 ASN cc_start: 0.8640 (p0) cc_final: 0.8258 (p0) REVERT: e 75 LYS cc_start: 0.3973 (tptt) cc_final: 0.2938 (tptm) REVERT: e 110 ASP cc_start: 0.7299 (t0) cc_final: 0.7086 (t70) REVERT: e 113 LYS cc_start: 0.7584 (OUTLIER) cc_final: 0.7334 (mtmt) REVERT: e 135 ASP cc_start: 0.8431 (t0) cc_final: 0.8194 (t0) REVERT: e 153 ASP cc_start: 0.7658 (m-30) cc_final: 0.6947 (t0) REVERT: e 169 GLU cc_start: 0.7112 (mm-30) cc_final: 0.6772 (mm-30) REVERT: e 178 LYS cc_start: 0.7861 (ptmm) cc_final: 0.7643 (tttm) REVERT: e 190 ARG cc_start: 0.8310 (tpt90) cc_final: 0.7928 (tpt90) REVERT: e 278 LYS cc_start: 0.8296 (ttmt) cc_final: 0.7973 (ttmm) REVERT: e 290 LYS cc_start: 0.6938 (mmtm) cc_final: 0.6732 (mmtm) REVERT: g 29 SER cc_start: 0.7630 (p) cc_final: 0.7418 (p) REVERT: g 64 THR cc_start: 0.8155 (m) cc_final: 0.7559 (t) REVERT: g 80 LYS cc_start: 0.7950 (mtpp) cc_final: 0.7578 (mtpp) REVERT: g 108 GLU cc_start: 0.6823 (pm20) cc_final: 0.6567 (pm20) REVERT: g 118 ARG cc_start: 0.7735 (mtt90) cc_final: 0.7526 (mtt180) REVERT: g 191 MET cc_start: 0.7750 (mtm) cc_final: 0.6917 (mtm) REVERT: g 195 GLU cc_start: 0.7010 (tp30) cc_final: 0.6687 (mm-30) REVERT: g 198 GLU cc_start: 0.7898 (tm-30) cc_final: 0.7218 (tm-30) REVERT: g 204 GLU cc_start: 0.7346 (mt-10) cc_final: 0.7092 (mt-10) REVERT: g 252 TYR cc_start: 0.7681 (m-80) cc_final: 0.7069 (m-10) REVERT: g 287 ASP cc_start: 0.6963 (t70) cc_final: 0.6586 (t0) REVERT: h 48 VAL cc_start: 0.8547 (OUTLIER) cc_final: 0.8324 (p) REVERT: h 65 LEU cc_start: 0.7956 (OUTLIER) cc_final: 0.7670 (tp) REVERT: h 88 LYS cc_start: 0.8596 (ptmm) cc_final: 0.8311 (ptmm) REVERT: h 129 LYS cc_start: 0.8210 (tppp) cc_final: 0.7992 (tppp) REVERT: h 149 GLU cc_start: 0.7641 (pm20) cc_final: 0.6897 (pm20) REVERT: i 30 ASP cc_start: 0.7466 (t0) cc_final: 0.6894 (t0) REVERT: i 32 ASP cc_start: 0.7254 (t0) cc_final: 0.6783 (m-30) REVERT: i 63 GLN cc_start: 0.6991 (mm110) cc_final: 0.6651 (mm-40) REVERT: i 108 GLU cc_start: 0.6828 (pp20) cc_final: 0.6421 (pp20) REVERT: i 109 ASN cc_start: 0.7844 (m-40) cc_final: 0.7440 (m-40) REVERT: i 129 LEU cc_start: 0.7602 (OUTLIER) cc_final: 0.7363 (mt) REVERT: i 140 GLU cc_start: 0.7717 (tt0) cc_final: 0.7294 (tt0) REVERT: i 159 GLU cc_start: 0.7335 (pm20) cc_final: 0.7103 (pm20) REVERT: i 198 GLU cc_start: 0.7784 (tm-30) cc_final: 0.7276 (tm-30) REVERT: i 200 PHE cc_start: 0.8118 (m-80) cc_final: 0.7730 (m-80) REVERT: i 204 GLU cc_start: 0.7124 (OUTLIER) cc_final: 0.6817 (pt0) REVERT: i 226 ASP cc_start: 0.7526 (p0) cc_final: 0.7259 (p0) REVERT: i 250 GLU cc_start: 0.7631 (mm-30) cc_final: 0.7123 (mm-30) REVERT: i 294 ASN cc_start: 0.7769 (m-40) cc_final: 0.7351 (m-40) REVERT: j 80 LYS cc_start: 0.8351 (ttmm) cc_final: 0.8013 (mtpp) REVERT: j 121 TYR cc_start: 0.7890 (t80) cc_final: 0.7548 (t80) REVERT: j 192 LEU cc_start: 0.8391 (OUTLIER) cc_final: 0.8158 (tp) REVERT: j 214 GLN cc_start: 0.8302 (tm-30) cc_final: 0.7742 (tt0) REVERT: j 260 VAL cc_start: 0.7956 (m) cc_final: 0.7676 (p) REVERT: j 262 TYR cc_start: 0.8493 (m-10) cc_final: 0.8015 (m-80) REVERT: j 288 GLN cc_start: 0.7696 (mt0) cc_final: 0.7472 (mt0) REVERT: j 300 VAL cc_start: 0.7750 (OUTLIER) cc_final: 0.7422 (p) REVERT: k 30 ASP cc_start: 0.7122 (OUTLIER) cc_final: 0.6796 (p0) REVERT: k 31 ARG cc_start: 0.7820 (mtm180) cc_final: 0.7313 (mtm-85) REVERT: k 33 ASN cc_start: 0.8394 (m-40) cc_final: 0.7736 (m-40) REVERT: k 50 VAL cc_start: 0.7505 (OUTLIER) cc_final: 0.7279 (m) REVERT: k 88 ASP cc_start: 0.7917 (m-30) cc_final: 0.7502 (m-30) REVERT: k 138 SER cc_start: 0.8435 (p) cc_final: 0.8217 (p) REVERT: k 140 GLU cc_start: 0.7292 (tt0) cc_final: 0.7076 (tt0) REVERT: k 156 LEU cc_start: 0.8126 (mt) cc_final: 0.7568 (mm) REVERT: k 186 LYS cc_start: 0.8092 (mtpm) cc_final: 0.7626 (mtpm) REVERT: k 188 GLU cc_start: 0.7445 (mm-30) cc_final: 0.6923 (mm-30) REVERT: k 197 SER cc_start: 0.8058 (t) cc_final: 0.7719 (p) REVERT: k 202 SER cc_start: 0.8521 (m) cc_final: 0.8284 (p) REVERT: k 207 GLU cc_start: 0.7335 (tm-30) cc_final: 0.7093 (tm-30) REVERT: k 209 SER cc_start: 0.8263 (p) cc_final: 0.8061 (p) REVERT: k 242 ASP cc_start: 0.7086 (m-30) cc_final: 0.6795 (m-30) REVERT: k 275 ASP cc_start: 0.7781 (m-30) cc_final: 0.7540 (m-30) REVERT: k 281 LYS cc_start: 0.8035 (ttmm) cc_final: 0.7828 (ttmm) REVERT: l 33 ASN cc_start: 0.8343 (m-40) cc_final: 0.8019 (m-40) REVERT: l 93 GLU cc_start: 0.7142 (pm20) cc_final: 0.6629 (pm20) REVERT: l 108 GLU cc_start: 0.6989 (pm20) cc_final: 0.6694 (pm20) REVERT: l 140 GLU cc_start: 0.7567 (tt0) cc_final: 0.7180 (tt0) REVERT: l 156 LEU cc_start: 0.8331 (mt) cc_final: 0.7768 (mt) REVERT: l 164 VAL cc_start: 0.8410 (OUTLIER) cc_final: 0.7984 (p) REVERT: l 168 GLU cc_start: 0.7815 (tm-30) cc_final: 0.7507 (mm-30) REVERT: l 172 MET cc_start: 0.7695 (ptp) cc_final: 0.7208 (ptt) REVERT: l 204 GLU cc_start: 0.7357 (mp0) cc_final: 0.6296 (mp0) REVERT: l 205 PHE cc_start: 0.6916 (t80) cc_final: 0.6604 (t80) REVERT: l 245 THR cc_start: 0.8800 (t) cc_final: 0.8526 (p) REVERT: l 266 ASN cc_start: 0.8451 (OUTLIER) cc_final: 0.7762 (p0) REVERT: l 285 GLU cc_start: 0.7548 (tp30) cc_final: 0.6813 (tm-30) REVERT: l 289 MET cc_start: 0.8041 (ttp) cc_final: 0.7481 (ttp) REVERT: m 30 ASP cc_start: 0.7282 (t0) cc_final: 0.7062 (t0) REVERT: m 104 GLN cc_start: 0.7671 (tt0) cc_final: 0.7467 (tt0) REVERT: m 137 GLU cc_start: 0.6630 (mp0) cc_final: 0.6265 (mp0) REVERT: m 200 PHE cc_start: 0.8385 (m-80) cc_final: 0.8105 (m-80) REVERT: m 204 GLU cc_start: 0.7260 (mm-30) cc_final: 0.6989 (mm-30) outliers start: 297 outliers final: 133 residues processed: 1792 average time/residue: 0.7191 time to fit residues: 2141.8887 Evaluate side-chains 1709 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 174 poor density : 1535 time to evaluate : 5.520 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 60 GLU Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain C residue 13 ASP Chi-restraints excluded: chain C residue 50 VAL Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain D residue 24 LYS 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 267 GLU Chi-restraints excluded: chain E residue 1 MET Chi-restraints excluded: chain E residue 62 SER Chi-restraints excluded: chain E residue 126 VAL Chi-restraints excluded: chain E residue 239 VAL Chi-restraints excluded: chain E residue 247 LYS Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 74 LYS Chi-restraints excluded: chain G residue 129 LEU Chi-restraints excluded: chain G residue 138 SER Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 300 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 60 VAL Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 129 LYS Chi-restraints excluded: chain H residue 146 MET Chi-restraints excluded: chain I residue 9 VAL Chi-restraints excluded: chain I residue 17 ASN Chi-restraints excluded: chain I residue 50 VAL Chi-restraints excluded: chain I residue 100 SER Chi-restraints excluded: chain I residue 129 LEU Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain I residue 164 VAL Chi-restraints excluded: chain I residue 204 GLU Chi-restraints excluded: chain I residue 212 SER Chi-restraints excluded: chain I residue 226 ASP Chi-restraints excluded: chain I residue 284 THR Chi-restraints excluded: chain I residue 300 VAL Chi-restraints excluded: chain J residue 61 ASN Chi-restraints excluded: chain J residue 84 LYS Chi-restraints excluded: chain J residue 146 ASN 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 50 VAL Chi-restraints excluded: chain K residue 58 ASP Chi-restraints excluded: chain K residue 176 VAL Chi-restraints excluded: chain K residue 210 LYS Chi-restraints excluded: chain K residue 256 VAL Chi-restraints excluded: chain K residue 274 MET Chi-restraints excluded: chain L residue 9 VAL Chi-restraints excluded: chain L residue 64 THR Chi-restraints excluded: chain L residue 89 VAL Chi-restraints excluded: chain L residue 98 GLU Chi-restraints excluded: chain L residue 102 THR Chi-restraints excluded: chain L residue 109 ASN Chi-restraints excluded: chain L residue 244 THR Chi-restraints excluded: chain L residue 266 ASN Chi-restraints excluded: chain L residue 289 MET Chi-restraints excluded: chain L residue 300 VAL Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 56 ASP Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 180 GLU Chi-restraints excluded: chain M residue 188 GLU Chi-restraints excluded: chain M residue 212 SER Chi-restraints excluded: chain M residue 300 VAL Chi-restraints excluded: chain A residue 73 VAL Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 457 VAL Chi-restraints excluded: chain A residue 622 GLN Chi-restraints excluded: chain A residue 623 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 9 SER Chi-restraints excluded: chain a residue 73 VAL Chi-restraints excluded: chain a residue 84 TYR Chi-restraints excluded: chain a residue 85 THR Chi-restraints excluded: chain a residue 96 ILE Chi-restraints excluded: chain a residue 172 ASP Chi-restraints excluded: chain a residue 180 LEU Chi-restraints excluded: chain a residue 364 ASN Chi-restraints excluded: chain a residue 451 THR Chi-restraints excluded: chain a residue 622 GLN Chi-restraints excluded: chain a residue 623 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 b residue 46 MET Chi-restraints excluded: chain b residue 93 THR Chi-restraints excluded: chain c residue 19 SER Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 172 GLU Chi-restraints excluded: chain c residue 198 MET Chi-restraints excluded: chain c residue 218 LYS Chi-restraints excluded: chain d residue 123 LYS Chi-restraints excluded: chain d residue 178 LYS Chi-restraints excluded: chain d residue 182 LEU Chi-restraints excluded: chain d residue 187 GLU Chi-restraints excluded: chain d residue 189 LYS Chi-restraints excluded: chain e residue 37 VAL Chi-restraints excluded: chain e residue 85 ASP Chi-restraints excluded: chain e residue 98 THR Chi-restraints excluded: chain e residue 113 LYS Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain e residue 126 VAL Chi-restraints excluded: chain e residue 248 THR Chi-restraints excluded: chain e residue 288 ASN 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 157 VAL Chi-restraints excluded: chain g residue 206 VAL Chi-restraints excluded: chain g residue 235 THR 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 24 LEU Chi-restraints excluded: chain h residue 48 VAL Chi-restraints excluded: chain h residue 65 LEU Chi-restraints excluded: chain h residue 76 ILE Chi-restraints excluded: chain h residue 93 VAL Chi-restraints excluded: chain h residue 101 LEU Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain i residue 100 SER Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 204 GLU Chi-restraints excluded: chain i residue 245 THR Chi-restraints excluded: chain i residue 260 VAL Chi-restraints excluded: chain i residue 284 THR Chi-restraints excluded: chain i residue 300 VAL Chi-restraints excluded: chain j residue 146 ASN Chi-restraints excluded: chain j residue 149 THR Chi-restraints excluded: chain j residue 192 LEU Chi-restraints excluded: chain j residue 285 GLU Chi-restraints excluded: chain j residue 300 VAL Chi-restraints excluded: chain j residue 301 PHE Chi-restraints excluded: chain k residue 30 ASP Chi-restraints excluded: chain k residue 44 VAL Chi-restraints excluded: chain k residue 50 VAL Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 100 SER Chi-restraints excluded: chain k residue 137 GLU Chi-restraints excluded: chain k residue 210 LYS Chi-restraints excluded: chain l residue 17 ASN 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 164 VAL Chi-restraints excluded: chain l residue 166 VAL Chi-restraints excluded: chain l residue 244 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 29 SER Chi-restraints excluded: chain m residue 44 VAL Chi-restraints excluded: chain m residue 212 SER Chi-restraints excluded: chain m residue 213 LYS Chi-restraints excluded: chain m residue 300 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 405 optimal weight: 0.6980 chunk 226 optimal weight: 0.5980 chunk 607 optimal weight: 0.9990 chunk 497 optimal weight: 2.9990 chunk 201 optimal weight: 1.9990 chunk 731 optimal weight: 0.0040 chunk 790 optimal weight: 0.8980 chunk 651 optimal weight: 0.3980 chunk 725 optimal weight: 0.7980 chunk 249 optimal weight: 0.8980 chunk 586 optimal weight: 0.6980 overall best weight: 0.4792 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 228 GLN ** D 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 102 GLN ** D 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 32 HIS ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 63 GLN I 219 ASN ** J 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 146 ASN J 221 GLN K 146 ASN ** L 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 258 ASN L 288 GLN ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 666 GLN ** A 861 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 872 ASN ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 242 GLN a 666 GLN b 172 GLN ** c 78 ASN ** 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 230 HIS d 261 GLN e 30 HIS ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 17 ASN i 148 GLN ** j 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 27 ASN k 63 GLN l 258 ASN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7359 moved from start: 0.2100 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 69080 Z= 0.199 Angle : 0.582 8.650 95009 Z= 0.318 Chirality : 0.042 0.239 10886 Planarity : 0.004 0.078 11148 Dihedral : 19.761 179.460 12484 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 11.58 Ramachandran Plot: Outliers : 0.14 % Allowed : 4.29 % Favored : 95.57 % Rotamer: Outliers : 4.48 % Allowed : 24.08 % 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: -1.29 (0.09), residues: 7796 helix: 0.11 (0.10), residues: 2697 sheet: -0.79 (0.14), residues: 1280 loop : -1.57 (0.09), residues: 3819 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP d 218 HIS 0.007 0.001 HIS a 330 PHE 0.019 0.001 PHE h 55 TYR 0.022 0.001 TYR J 99 ARG 0.007 0.000 ARG e 291 *********************** 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 1896 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 292 poor density : 1604 time to evaluate : 5.501 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: B 51 SER cc_start: 0.7902 (m) cc_final: 0.7670 (m) REVERT: B 68 LYS cc_start: 0.8336 (pttp) cc_final: 0.8105 (pttt) REVERT: B 70 ASN cc_start: 0.8199 (m-40) cc_final: 0.7971 (m110) REVERT: B 89 LYS cc_start: 0.8134 (mppt) cc_final: 0.7810 (mmmm) REVERT: B 96 GLU cc_start: 0.7624 (tt0) cc_final: 0.7345 (tm-30) REVERT: B 130 TYR cc_start: 0.7054 (t80) cc_final: 0.6044 (t80) REVERT: B 133 GLU cc_start: 0.7545 (tt0) cc_final: 0.7318 (tt0) REVERT: B 136 TYR cc_start: 0.8259 (t80) cc_final: 0.7967 (t80) REVERT: C 75 ASP cc_start: 0.7419 (m-30) cc_final: 0.6975 (m-30) REVERT: C 84 ASN cc_start: 0.7229 (m-40) cc_final: 0.6969 (m-40) REVERT: C 105 GLU cc_start: 0.7048 (pm20) cc_final: 0.6640 (pm20) REVERT: C 115 ASP cc_start: 0.7108 (t0) cc_final: 0.6760 (t0) REVERT: C 172 GLU cc_start: 0.6360 (OUTLIER) cc_final: 0.6096 (mm-30) REVERT: C 173 ASP cc_start: 0.6644 (p0) cc_final: 0.6329 (p0) REVERT: C 201 LYS cc_start: 0.8104 (mtpp) cc_final: 0.7873 (mttp) REVERT: D 52 GLU cc_start: 0.7705 (pm20) cc_final: 0.7493 (pm20) REVERT: D 88 CYS cc_start: 0.8712 (t) cc_final: 0.8226 (t) REVERT: D 90 LEU cc_start: 0.8720 (mp) cc_final: 0.8448 (mp) REVERT: D 111 GLU cc_start: 0.8342 (mm-30) cc_final: 0.8078 (mm-30) REVERT: D 113 LYS cc_start: 0.8674 (mtpp) cc_final: 0.8405 (mtpp) REVERT: D 127 ASP cc_start: 0.7604 (t70) cc_final: 0.7097 (t0) REVERT: D 135 ASP cc_start: 0.8261 (p0) cc_final: 0.7987 (p0) REVERT: D 178 LYS cc_start: 0.7681 (tptp) cc_final: 0.7211 (tptp) REVERT: D 183 GLU cc_start: 0.8502 (OUTLIER) cc_final: 0.8239 (tm-30) REVERT: D 185 GLU cc_start: 0.7805 (mm-30) cc_final: 0.7332 (mm-30) REVERT: D 191 ASP cc_start: 0.7521 (t0) cc_final: 0.7142 (t0) REVERT: D 194 SER cc_start: 0.8538 (t) cc_final: 0.8132 (t) REVERT: D 225 SER cc_start: 0.8845 (m) cc_final: 0.8221 (t) REVERT: D 234 ARG cc_start: 0.8167 (mmm-85) cc_final: 0.7922 (tpt90) REVERT: D 280 ASP cc_start: 0.8348 (t0) cc_final: 0.8098 (t0) REVERT: D 288 ASN cc_start: 0.7039 (m-40) cc_final: 0.6763 (t0) REVERT: E 75 LYS cc_start: 0.8588 (mtpp) cc_final: 0.8381 (mtpp) REVERT: E 100 TYR cc_start: 0.6994 (m-80) cc_final: 0.6695 (m-80) REVERT: E 103 ASN cc_start: 0.8201 (m110) cc_final: 0.7777 (m-40) REVERT: E 127 ASP cc_start: 0.7293 (t70) cc_final: 0.7042 (t0) REVERT: E 154 LYS cc_start: 0.8275 (mttt) cc_final: 0.7791 (ttpt) REVERT: E 166 LEU cc_start: 0.7733 (OUTLIER) cc_final: 0.7415 (mm) REVERT: E 179 GLU cc_start: 0.7727 (tp30) cc_final: 0.7462 (tp30) REVERT: E 183 GLU cc_start: 0.7537 (tp30) cc_final: 0.7064 (tp30) REVERT: E 267 GLU cc_start: 0.6949 (OUTLIER) cc_final: 0.6724 (pm20) REVERT: E 270 ARG cc_start: 0.7730 (ptm-80) cc_final: 0.7527 (ptm-80) REVERT: E 290 LYS cc_start: 0.7554 (mmtp) cc_final: 0.7322 (mmmm) REVERT: G 101 ASN cc_start: 0.7820 (m-40) cc_final: 0.7288 (m-40) REVERT: G 108 GLU cc_start: 0.7056 (pm20) cc_final: 0.6635 (pm20) REVERT: G 163 ASP cc_start: 0.8012 (p0) cc_final: 0.7671 (p0) REVERT: G 195 GLU cc_start: 0.7243 (tp30) cc_final: 0.6922 (mm-30) REVERT: G 198 GLU cc_start: 0.7792 (tm-30) cc_final: 0.7326 (tm-30) REVERT: G 217 ASP cc_start: 0.6948 (p0) cc_final: 0.6709 (p0) REVERT: G 252 TYR cc_start: 0.8097 (m-80) cc_final: 0.7717 (m-80) REVERT: G 257 ARG cc_start: 0.6869 (mtt-85) cc_final: 0.6425 (mtt-85) REVERT: G 266 ASN cc_start: 0.7934 (p0) cc_final: 0.7495 (p0) REVERT: G 274 MET cc_start: 0.7219 (mtp) cc_final: 0.6976 (mtp) REVERT: H 12 ASP cc_start: 0.7016 (OUTLIER) cc_final: 0.6731 (p0) REVERT: H 65 LEU cc_start: 0.7912 (pp) cc_final: 0.7570 (tt) REVERT: H 75 PHE cc_start: 0.7609 (OUTLIER) cc_final: 0.6942 (p90) REVERT: H 80 LYS cc_start: 0.8563 (mtmm) cc_final: 0.8303 (mtmm) REVERT: I 30 ASP cc_start: 0.7276 (t0) cc_final: 0.6989 (t0) REVERT: I 55 ASN cc_start: 0.7905 (m110) cc_final: 0.7583 (m110) REVERT: I 94 LEU cc_start: 0.7455 (tp) cc_final: 0.7156 (tt) REVERT: I 140 GLU cc_start: 0.7964 (tt0) cc_final: 0.7593 (tt0) REVERT: I 197 SER cc_start: 0.8670 (t) cc_final: 0.8052 (p) REVERT: I 198 GLU cc_start: 0.7942 (tm-30) cc_final: 0.7525 (tm-30) REVERT: I 228 LYS cc_start: 0.6756 (OUTLIER) cc_final: 0.6504 (tppt) REVERT: I 239 TRP cc_start: 0.7984 (OUTLIER) cc_final: 0.7378 (m-90) REVERT: I 250 GLU cc_start: 0.7254 (mm-30) cc_final: 0.6766 (mm-30) REVERT: I 262 TYR cc_start: 0.8543 (m-80) cc_final: 0.8193 (m-80) REVERT: J 5 LYS cc_start: 0.8171 (ttpp) cc_final: 0.7844 (ttpp) REVERT: J 61 ASN cc_start: 0.8242 (OUTLIER) cc_final: 0.7958 (t0) REVERT: J 74 LYS cc_start: 0.7880 (mttm) cc_final: 0.7454 (mttp) REVERT: J 80 LYS cc_start: 0.8342 (mtpp) cc_final: 0.7970 (mtpp) REVERT: J 84 LYS cc_start: 0.8098 (tppp) cc_final: 0.7738 (ttmm) REVERT: J 140 GLU cc_start: 0.7542 (tt0) cc_final: 0.7257 (tt0) REVERT: J 148 GLN cc_start: 0.7908 (mm-40) cc_final: 0.7229 (tt0) REVERT: J 159 GLU cc_start: 0.7753 (pm20) cc_final: 0.7352 (pm20) REVERT: J 163 ASP cc_start: 0.8002 (p0) cc_final: 0.7621 (p0) REVERT: J 188 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7590 (mt-10) REVERT: J 204 GLU cc_start: 0.7392 (mm-30) cc_final: 0.7176 (mm-30) REVERT: J 240 TYR cc_start: 0.8371 (p90) cc_final: 0.7942 (p90) REVERT: J 250 GLU cc_start: 0.7489 (mp0) cc_final: 0.7119 (mp0) REVERT: J 275 ASP cc_start: 0.7844 (m-30) cc_final: 0.7484 (m-30) REVERT: K 30 ASP cc_start: 0.7453 (OUTLIER) cc_final: 0.7056 (p0) REVERT: K 42 LYS cc_start: 0.8207 (pttt) cc_final: 0.7838 (pttt) REVERT: K 59 LYS cc_start: 0.7666 (ptpt) cc_final: 0.7434 (ptpp) REVERT: K 63 GLN cc_start: 0.6106 (mm-40) cc_final: 0.5509 (mm-40) REVERT: K 80 LYS cc_start: 0.7808 (mmmm) cc_final: 0.7489 (mmtp) REVERT: K 84 LYS cc_start: 0.8180 (ttmm) cc_final: 0.7901 (ttpp) REVERT: K 118 ARG cc_start: 0.7539 (mtp85) cc_final: 0.7203 (mtt180) REVERT: K 138 SER cc_start: 0.8296 (p) cc_final: 0.7903 (p) REVERT: K 140 GLU cc_start: 0.7383 (tt0) cc_final: 0.7013 (tt0) REVERT: K 156 LEU cc_start: 0.8182 (mp) cc_final: 0.7679 (mt) REVERT: K 159 GLU cc_start: 0.7734 (pm20) cc_final: 0.7012 (pm20) REVERT: K 165 ASP cc_start: 0.7364 (OUTLIER) cc_final: 0.7012 (m-30) REVERT: K 172 MET cc_start: 0.7145 (ptp) cc_final: 0.6804 (ptt) REVERT: K 195 GLU cc_start: 0.7293 (OUTLIER) cc_final: 0.6546 (mp0) REVERT: K 197 SER cc_start: 0.8350 (t) cc_final: 0.7764 (p) REVERT: K 279 ASN cc_start: 0.8136 (m-40) cc_final: 0.7757 (m-40) REVERT: K 285 GLU cc_start: 0.7083 (tm-30) cc_final: 0.6374 (tm-30) REVERT: K 289 MET cc_start: 0.7217 (OUTLIER) cc_final: 0.6634 (mtm) REVERT: L 30 ASP cc_start: 0.7414 (t70) cc_final: 0.6940 (t0) REVERT: L 31 ARG cc_start: 0.7718 (mtt180) cc_final: 0.7452 (mtt180) REVERT: L 33 ASN cc_start: 0.8344 (m-40) cc_final: 0.7795 (m-40) REVERT: L 101 ASN cc_start: 0.8508 (m-40) cc_final: 0.7976 (m-40) REVERT: L 121 TYR cc_start: 0.7978 (t80) cc_final: 0.7002 (t80) REVERT: L 156 LEU cc_start: 0.8254 (mt) cc_final: 0.7023 (mt) REVERT: L 159 GLU cc_start: 0.7502 (pm20) cc_final: 0.6906 (pm20) REVERT: L 168 GLU cc_start: 0.7730 (OUTLIER) cc_final: 0.7377 (tp30) REVERT: L 172 MET cc_start: 0.7875 (ptp) cc_final: 0.7461 (ptt) REVERT: L 188 GLU cc_start: 0.7293 (OUTLIER) cc_final: 0.6778 (pm20) REVERT: L 204 GLU cc_start: 0.7550 (mp0) cc_final: 0.6947 (mp0) REVERT: L 233 ILE cc_start: 0.8289 (mm) cc_final: 0.7968 (mt) REVERT: L 250 GLU cc_start: 0.7840 (mm-30) cc_final: 0.7519 (mm-30) REVERT: L 266 ASN cc_start: 0.8477 (OUTLIER) cc_final: 0.7814 (p0) REVERT: M 30 ASP cc_start: 0.7148 (t0) cc_final: 0.6928 (t0) REVERT: M 63 GLN cc_start: 0.6254 (OUTLIER) cc_final: 0.5683 (pm20) REVERT: M 80 LYS cc_start: 0.7969 (mmmm) cc_final: 0.7737 (mmmm) REVERT: M 98 GLU cc_start: 0.7328 (tp30) cc_final: 0.7127 (tp30) REVERT: M 101 ASN cc_start: 0.8120 (m-40) cc_final: 0.7890 (m110) REVERT: M 104 GLN cc_start: 0.7560 (tt0) cc_final: 0.7245 (tt0) REVERT: M 191 MET cc_start: 0.7596 (OUTLIER) cc_final: 0.7316 (mtm) REVERT: M 204 GLU cc_start: 0.7297 (mm-30) cc_final: 0.6901 (mm-30) REVERT: A 57 LYS cc_start: 0.7587 (mmmt) cc_final: 0.6972 (mmmt) REVERT: A 206 GLU cc_start: 0.7693 (tm-30) cc_final: 0.7337 (tm-30) REVERT: A 248 LYS cc_start: 0.8579 (mppt) cc_final: 0.8052 (mmmt) REVERT: A 370 MET cc_start: 0.8118 (mtp) cc_final: 0.7327 (mtp) REVERT: A 416 ASP cc_start: 0.8003 (p0) cc_final: 0.7691 (p0) REVERT: A 491 LYS cc_start: 0.7174 (OUTLIER) cc_final: 0.6914 (tptp) REVERT: A 522 VAL cc_start: 0.8771 (OUTLIER) cc_final: 0.8545 (m) REVERT: A 580 ASP cc_start: 0.7906 (p0) cc_final: 0.7639 (t0) REVERT: A 592 GLN cc_start: 0.7836 (pp30) cc_final: 0.7594 (pp30) REVERT: A 623 ASP cc_start: 0.8043 (t70) cc_final: 0.7725 (t0) REVERT: A 631 GLN cc_start: 0.8155 (tp40) cc_final: 0.7929 (tp40) REVERT: A 707 LYS cc_start: 0.8579 (mmtt) cc_final: 0.8292 (mmmm) REVERT: A 711 ASP cc_start: 0.7609 (t0) cc_final: 0.7295 (t0) REVERT: A 772 TYR cc_start: 0.8099 (m-80) cc_final: 0.7790 (m-10) REVERT: A 848 ASN cc_start: 0.6063 (OUTLIER) cc_final: 0.3101 (t0) REVERT: A 877 LEU cc_start: 0.8359 (OUTLIER) cc_final: 0.8142 (tt) REVERT: A 879 ASP cc_start: 0.8033 (m-30) cc_final: 0.7139 (t0) REVERT: A 901 GLN cc_start: 0.7443 (mm-40) cc_final: 0.7195 (mp10) REVERT: a 57 LYS cc_start: 0.7790 (mmmt) cc_final: 0.7529 (mmmt) REVERT: a 64 ASP cc_start: 0.7146 (p0) cc_final: 0.6624 (p0) REVERT: a 96 ILE cc_start: 0.8218 (OUTLIER) cc_final: 0.7970 (mt) REVERT: a 164 LYS cc_start: 0.8296 (mmmt) cc_final: 0.7745 (mmmt) REVERT: a 172 ASP cc_start: 0.7670 (OUTLIER) cc_final: 0.7409 (p0) REVERT: a 180 LEU cc_start: 0.7412 (OUTLIER) cc_final: 0.7077 (mm) REVERT: a 226 GLU cc_start: 0.7590 (tt0) cc_final: 0.7050 (tt0) REVERT: a 241 LYS cc_start: 0.8394 (mmtm) cc_final: 0.8137 (mmtm) REVERT: a 242 GLN cc_start: 0.8544 (OUTLIER) cc_final: 0.8274 (mm110) REVERT: a 248 LYS cc_start: 0.8367 (mppt) cc_final: 0.7863 (mppt) REVERT: a 356 ASN cc_start: 0.8628 (m-40) cc_final: 0.8339 (m-40) REVERT: a 363 ASP cc_start: 0.8135 (p0) cc_final: 0.7865 (p0) REVERT: a 364 ASN cc_start: 0.8696 (OUTLIER) cc_final: 0.8369 (p0) REVERT: a 365 MET cc_start: 0.8669 (tmm) cc_final: 0.8224 (tmm) REVERT: a 416 ASP cc_start: 0.7872 (p0) cc_final: 0.7542 (p0) REVERT: a 491 LYS cc_start: 0.7495 (mmmm) cc_final: 0.7254 (mmmm) REVERT: a 572 LYS cc_start: 0.8905 (mmmt) cc_final: 0.8516 (mmmm) REVERT: a 622 GLN cc_start: 0.8034 (OUTLIER) cc_final: 0.7746 (mm-40) REVERT: a 623 ASP cc_start: 0.7957 (t70) cc_final: 0.7478 (t0) REVERT: a 627 GLU cc_start: 0.7363 (pp20) cc_final: 0.6524 (pp20) REVERT: a 631 GLN cc_start: 0.8085 (tp40) cc_final: 0.7556 (tp40) REVERT: a 645 VAL cc_start: 0.7994 (t) cc_final: 0.7704 (p) REVERT: a 657 ASP cc_start: 0.7449 (t0) cc_final: 0.6914 (t0) REVERT: a 664 GLU cc_start: 0.7391 (tm-30) cc_final: 0.6998 (tp30) REVERT: a 693 GLU cc_start: 0.7635 (tm-30) cc_final: 0.7111 (tp30) REVERT: a 707 LYS cc_start: 0.8489 (mmtt) cc_final: 0.8212 (mmmt) REVERT: a 711 ASP cc_start: 0.7732 (t0) cc_final: 0.7437 (t0) REVERT: a 772 TYR cc_start: 0.8203 (m-80) cc_final: 0.7544 (m-10) REVERT: a 778 ARG cc_start: 0.8482 (mtm-85) cc_final: 0.7722 (mtm-85) REVERT: a 848 ASN cc_start: 0.6329 (OUTLIER) cc_final: 0.4015 (t0) REVERT: a 872 ASN cc_start: 0.7968 (m-40) cc_final: 0.7521 (m-40) REVERT: a 877 LEU cc_start: 0.8108 (OUTLIER) cc_final: 0.7760 (tt) REVERT: a 879 ASP cc_start: 0.8038 (m-30) cc_final: 0.7365 (t0) REVERT: a 890 LYS cc_start: 0.7860 (mmtt) cc_final: 0.7645 (mmtt) REVERT: a 918 ILE cc_start: 0.8527 (tp) cc_final: 0.8319 (tp) REVERT: b 10 ILE cc_start: 0.7540 (mt) cc_final: 0.7336 (mm) REVERT: b 43 LYS cc_start: 0.8190 (mmtm) cc_final: 0.7961 (mmtm) REVERT: b 46 MET cc_start: 0.8225 (OUTLIER) cc_final: 0.7740 (mtm) REVERT: b 71 MET cc_start: 0.7825 (tpp) cc_final: 0.7400 (tpp) REVERT: b 130 TYR cc_start: 0.7057 (t80) cc_final: 0.6579 (t80) REVERT: b 174 GLU cc_start: 0.7238 (mp0) cc_final: 0.6573 (mp0) REVERT: c 21 ASP cc_start: 0.8105 (m-30) cc_final: 0.7713 (t0) REVERT: c 26 MET cc_start: 0.8301 (tpt) cc_final: 0.8066 (tpp) REVERT: c 75 ASP cc_start: 0.7387 (m-30) cc_final: 0.7029 (m-30) REVERT: c 105 GLU cc_start: 0.7330 (pm20) cc_final: 0.6782 (pm20) REVERT: c 156 MET cc_start: 0.7492 (mmm) cc_final: 0.7234 (mmm) REVERT: c 172 GLU cc_start: 0.6401 (OUTLIER) cc_final: 0.5882 (mm-30) REVERT: c 214 MET cc_start: 0.6648 (mmm) cc_final: 0.5723 (mmm) REVERT: c 238 LYS cc_start: 0.7832 (mtmt) cc_final: 0.7590 (mtpp) REVERT: d 9 GLN cc_start: 0.8372 (mm110) cc_final: 0.8008 (mm110) REVERT: d 20 LYS cc_start: 0.8410 (ttpp) cc_final: 0.8030 (tmtt) REVERT: d 63 MET cc_start: 0.7968 (mtp) cc_final: 0.7731 (ttm) REVERT: d 136 PHE cc_start: 0.8747 (p90) cc_final: 0.8179 (p90) REVERT: d 179 GLU cc_start: 0.7690 (OUTLIER) cc_final: 0.7476 (tm-30) REVERT: d 182 LEU cc_start: 0.8397 (OUTLIER) cc_final: 0.8177 (mp) REVERT: d 187 GLU cc_start: 0.7446 (OUTLIER) cc_final: 0.6935 (pp20) REVERT: d 196 ASP cc_start: 0.8024 (t0) cc_final: 0.7721 (t0) REVERT: d 200 LYS cc_start: 0.7483 (ptpt) cc_final: 0.6874 (ptpt) REVERT: d 223 ASP cc_start: 0.8051 (p0) cc_final: 0.7849 (p0) REVERT: d 278 LYS cc_start: 0.8862 (tttp) cc_final: 0.8393 (ttpp) REVERT: e 59 GLU cc_start: 0.7266 (tp30) cc_final: 0.6843 (tp30) REVERT: e 75 LYS cc_start: 0.4302 (tptt) cc_final: 0.3336 (tptm) REVERT: e 110 ASP cc_start: 0.7266 (t0) cc_final: 0.7056 (t0) REVERT: e 124 MET cc_start: 0.7978 (ptp) cc_final: 0.7767 (ptm) REVERT: e 125 ARG cc_start: 0.7620 (ttm-80) cc_final: 0.7292 (ttm170) REVERT: e 127 ASP cc_start: 0.7807 (m-30) cc_final: 0.7574 (t0) REVERT: e 135 ASP cc_start: 0.8506 (t0) cc_final: 0.8242 (t0) REVERT: e 153 ASP cc_start: 0.7702 (m-30) cc_final: 0.7220 (t0) REVERT: e 169 GLU cc_start: 0.7091 (mm-30) cc_final: 0.6527 (mm-30) REVERT: e 185 GLU cc_start: 0.7527 (mt-10) cc_final: 0.7323 (mt-10) REVERT: e 190 ARG cc_start: 0.8369 (tpt90) cc_final: 0.8157 (tpt90) REVERT: e 207 TYR cc_start: 0.8287 (t80) cc_final: 0.7972 (t80) REVERT: e 263 MET cc_start: 0.7405 (pmm) cc_final: 0.7144 (pmm) REVERT: e 278 LYS cc_start: 0.8367 (ttmt) cc_final: 0.7913 (mtpp) REVERT: e 290 LYS cc_start: 0.6800 (mmtm) cc_final: 0.6481 (mmtp) REVERT: g 29 SER cc_start: 0.7608 (p) cc_final: 0.7397 (p) REVERT: g 80 LYS cc_start: 0.7992 (mtpp) cc_final: 0.7631 (mtpp) REVERT: g 88 ASP cc_start: 0.8136 (OUTLIER) cc_final: 0.7905 (m-30) REVERT: g 108 GLU cc_start: 0.6826 (pm20) cc_final: 0.6601 (pm20) REVERT: g 191 MET cc_start: 0.7675 (mtm) cc_final: 0.7028 (mtm) REVERT: g 195 GLU cc_start: 0.7021 (tp30) cc_final: 0.6700 (mm-30) REVERT: g 198 GLU cc_start: 0.7882 (tm-30) cc_final: 0.7243 (tm-30) REVERT: g 204 GLU cc_start: 0.7359 (mt-10) cc_final: 0.7145 (mt-10) REVERT: g 252 TYR cc_start: 0.7866 (m-80) cc_final: 0.7381 (m-10) REVERT: g 287 ASP cc_start: 0.6814 (t70) cc_final: 0.6587 (t0) REVERT: h 48 VAL cc_start: 0.8546 (OUTLIER) cc_final: 0.8343 (p) REVERT: h 65 LEU cc_start: 0.8058 (OUTLIER) cc_final: 0.7781 (tp) REVERT: h 75 PHE cc_start: 0.7688 (OUTLIER) cc_final: 0.6359 (p90) REVERT: h 80 LYS cc_start: 0.8644 (mtmm) cc_final: 0.8185 (mtmm) REVERT: h 98 LYS cc_start: 0.7741 (mmmt) cc_final: 0.7525 (mmmm) REVERT: h 149 GLU cc_start: 0.7610 (pm20) cc_final: 0.6734 (pm20) REVERT: h 162 LEU cc_start: 0.7333 (OUTLIER) cc_final: 0.7000 (mt) REVERT: i 30 ASP cc_start: 0.7418 (t0) cc_final: 0.6911 (t0) REVERT: i 32 ASP cc_start: 0.7257 (t0) cc_final: 0.6711 (m-30) REVERT: i 63 GLN cc_start: 0.7040 (mm110) cc_final: 0.6728 (mm-40) REVERT: i 91 LYS cc_start: 0.8123 (ttpp) cc_final: 0.7914 (ttpp) REVERT: i 108 GLU cc_start: 0.6778 (pp20) cc_final: 0.6293 (pp20) REVERT: i 109 ASN cc_start: 0.7886 (m-40) cc_final: 0.7351 (m-40) REVERT: i 129 LEU cc_start: 0.7592 (OUTLIER) cc_final: 0.7314 (mt) REVERT: i 140 GLU cc_start: 0.7660 (tt0) cc_final: 0.7393 (tt0) REVERT: i 198 GLU cc_start: 0.7788 (tm-30) cc_final: 0.7485 (tm-30) REVERT: i 200 PHE cc_start: 0.8085 (m-80) cc_final: 0.7831 (m-80) REVERT: i 250 GLU cc_start: 0.7737 (mm-30) cc_final: 0.7185 (mm-30) REVERT: i 294 ASN cc_start: 0.7832 (OUTLIER) cc_final: 0.7379 (m-40) REVERT: j 80 LYS cc_start: 0.8217 (ttmm) cc_final: 0.8009 (mtpp) REVERT: j 88 ASP cc_start: 0.7886 (t0) cc_final: 0.7273 (t0) REVERT: j 121 TYR cc_start: 0.7846 (t80) cc_final: 0.7463 (t80) REVERT: j 252 TYR cc_start: 0.7552 (m-80) cc_final: 0.7216 (m-10) REVERT: j 260 VAL cc_start: 0.7944 (m) cc_final: 0.7674 (p) REVERT: j 286 GLU cc_start: 0.7763 (pt0) cc_final: 0.7525 (pt0) REVERT: j 288 GLN cc_start: 0.7616 (mt0) cc_final: 0.7365 (mt0) REVERT: j 300 VAL cc_start: 0.7596 (OUTLIER) cc_final: 0.7315 (p) REVERT: k 30 ASP cc_start: 0.7250 (p0) cc_final: 0.6604 (p0) REVERT: k 31 ARG cc_start: 0.7883 (mtm180) cc_final: 0.7043 (mtp180) REVERT: k 33 ASN cc_start: 0.8427 (m-40) cc_final: 0.7818 (m-40) REVERT: k 84 LYS cc_start: 0.8131 (ttmm) cc_final: 0.7920 (ttmt) REVERT: k 88 ASP cc_start: 0.7858 (OUTLIER) cc_final: 0.7462 (m-30) REVERT: k 138 SER cc_start: 0.8417 (p) cc_final: 0.8182 (p) REVERT: k 140 GLU cc_start: 0.7280 (tt0) cc_final: 0.6708 (tt0) REVERT: k 156 LEU cc_start: 0.8084 (mt) cc_final: 0.7430 (mm) REVERT: k 159 GLU cc_start: 0.7259 (pm20) cc_final: 0.6511 (pm20) REVERT: k 186 LYS cc_start: 0.8059 (mtpm) cc_final: 0.7606 (mtpm) REVERT: k 188 GLU cc_start: 0.7454 (mm-30) cc_final: 0.6879 (mm-30) REVERT: k 197 SER cc_start: 0.8055 (t) cc_final: 0.7709 (p) REVERT: k 207 GLU cc_start: 0.7338 (tm-30) cc_final: 0.7052 (tm-30) REVERT: k 209 SER cc_start: 0.8428 (p) cc_final: 0.8219 (p) REVERT: k 281 LYS cc_start: 0.8098 (ttmm) cc_final: 0.7875 (ttmm) REVERT: k 285 GLU cc_start: 0.7016 (tm-30) cc_final: 0.6627 (tm-30) REVERT: l 30 ASP cc_start: 0.7329 (t0) cc_final: 0.7112 (t0) REVERT: l 33 ASN cc_start: 0.8294 (m-40) cc_final: 0.7923 (m-40) REVERT: l 111 ASP cc_start: 0.7591 (p0) cc_final: 0.7285 (p0) REVERT: l 140 GLU cc_start: 0.7604 (tt0) cc_final: 0.7102 (tt0) REVERT: l 172 MET cc_start: 0.7676 (ptp) cc_final: 0.7243 (ptt) REVERT: l 204 GLU cc_start: 0.7427 (mp0) cc_final: 0.6467 (mp0) REVERT: l 205 PHE cc_start: 0.6953 (t80) cc_final: 0.6688 (t80) REVERT: l 214 GLN cc_start: 0.7894 (mm-40) cc_final: 0.7038 (mm-40) REVERT: l 266 ASN cc_start: 0.8637 (OUTLIER) cc_final: 0.7898 (p0) REVERT: m 80 LYS cc_start: 0.8023 (mmmm) cc_final: 0.7396 (mmmm) REVERT: m 137 GLU cc_start: 0.6646 (mp0) cc_final: 0.6209 (mp0) REVERT: m 200 PHE cc_start: 0.8444 (m-80) cc_final: 0.8240 (m-80) REVERT: m 204 GLU cc_start: 0.7160 (mm-30) cc_final: 0.6913 (mm-30) outliers start: 292 outliers final: 156 residues processed: 1772 average time/residue: 0.6880 time to fit residues: 2018.0086 Evaluate side-chains 1751 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 201 poor density : 1550 time to evaluate : 5.485 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 44 VAL Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 91 CYS Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain C residue 13 ASP Chi-restraints excluded: chain C residue 50 VAL Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain C residue 178 LYS Chi-restraints excluded: chain C residue 200 ASP Chi-restraints excluded: chain D residue 20 LYS Chi-restraints excluded: chain D residue 24 LYS Chi-restraints excluded: chain D residue 87 ILE Chi-restraints excluded: chain D residue 169 GLU Chi-restraints excluded: chain D residue 176 LEU Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 189 LYS Chi-restraints excluded: chain E residue 7 THR Chi-restraints excluded: chain E residue 62 SER Chi-restraints excluded: chain E residue 166 LEU Chi-restraints excluded: chain E residue 239 VAL Chi-restraints excluded: chain E residue 267 GLU Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 48 GLN Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 74 LYS Chi-restraints excluded: chain G residue 129 LEU Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 235 THR Chi-restraints excluded: chain G residue 300 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 24 LEU Chi-restraints excluded: chain H residue 36 GLU Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 75 PHE Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 129 LYS Chi-restraints excluded: chain I residue 17 ASN Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 100 SER Chi-restraints excluded: chain I residue 129 LEU 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 228 LYS Chi-restraints excluded: chain I residue 239 TRP Chi-restraints excluded: chain I residue 284 THR Chi-restraints excluded: chain I residue 296 ILE Chi-restraints excluded: chain I residue 300 VAL Chi-restraints excluded: chain J residue 61 ASN Chi-restraints excluded: chain J residue 129 LEU Chi-restraints excluded: chain J residue 146 ASN Chi-restraints excluded: chain J residue 278 VAL Chi-restraints excluded: chain J residue 300 VAL Chi-restraints excluded: chain J residue 301 PHE Chi-restraints excluded: chain K residue 30 ASP Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 50 VAL Chi-restraints excluded: chain K residue 58 ASP Chi-restraints excluded: chain K residue 103 LEU Chi-restraints excluded: chain K residue 165 ASP Chi-restraints excluded: chain K residue 176 VAL Chi-restraints excluded: chain K residue 191 MET Chi-restraints excluded: chain K residue 195 GLU Chi-restraints excluded: chain K residue 210 LYS Chi-restraints excluded: chain K residue 250 GLU Chi-restraints excluded: chain K residue 256 VAL Chi-restraints excluded: chain K residue 260 VAL 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 64 THR Chi-restraints excluded: chain L residue 94 LEU Chi-restraints excluded: chain L residue 102 THR Chi-restraints excluded: chain L residue 109 ASN Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain L residue 168 GLU 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 289 MET Chi-restraints excluded: chain L residue 300 VAL Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 56 ASP Chi-restraints excluded: chain M residue 63 GLN Chi-restraints excluded: chain M residue 64 THR Chi-restraints excluded: chain M residue 146 ASN Chi-restraints excluded: chain M residue 188 GLU Chi-restraints excluded: chain M residue 191 MET Chi-restraints excluded: chain M residue 212 SER Chi-restraints excluded: chain M residue 289 MET Chi-restraints excluded: chain M residue 300 VAL Chi-restraints excluded: chain A residue 17 VAL Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 298 ASN Chi-restraints excluded: chain A residue 491 LYS Chi-restraints excluded: chain A residue 522 VAL Chi-restraints excluded: chain A residue 712 THR Chi-restraints excluded: chain A residue 714 THR Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 826 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 Chi-restraints excluded: chain A residue 877 LEU Chi-restraints excluded: chain a residue 9 SER Chi-restraints excluded: chain a residue 17 VAL Chi-restraints excluded: chain a residue 66 VAL Chi-restraints excluded: chain a residue 85 THR Chi-restraints excluded: chain a residue 96 ILE Chi-restraints excluded: chain a residue 172 ASP Chi-restraints excluded: chain a residue 180 LEU Chi-restraints excluded: chain a residue 242 GLN Chi-restraints excluded: chain a residue 298 ASN Chi-restraints excluded: chain a residue 364 ASN Chi-restraints excluded: chain a residue 451 THR 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 841 THR Chi-restraints excluded: chain a residue 848 ASN Chi-restraints excluded: chain a residue 871 LYS Chi-restraints excluded: chain a residue 877 LEU Chi-restraints excluded: chain b residue 46 MET Chi-restraints excluded: chain c residue 19 SER Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 172 GLU Chi-restraints excluded: chain c residue 198 MET Chi-restraints excluded: chain c residue 228 GLN Chi-restraints excluded: chain d residue 52 GLU Chi-restraints excluded: chain d residue 123 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 d residue 189 LYS 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 126 VAL Chi-restraints excluded: chain e residue 161 SER Chi-restraints excluded: chain e residue 193 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 88 ASP Chi-restraints excluded: chain g residue 91 LYS 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 24 LEU Chi-restraints excluded: chain h residue 36 GLU Chi-restraints excluded: chain h residue 48 VAL Chi-restraints excluded: chain h residue 53 THR Chi-restraints excluded: chain h residue 60 VAL Chi-restraints excluded: chain h residue 65 LEU Chi-restraints excluded: chain h residue 75 PHE Chi-restraints excluded: chain h residue 76 ILE Chi-restraints excluded: chain h residue 93 VAL Chi-restraints excluded: chain h residue 101 LEU Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain h residue 148 LEU Chi-restraints excluded: chain h residue 162 LEU Chi-restraints excluded: chain i residue 100 SER Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 245 THR Chi-restraints excluded: chain i residue 294 ASN Chi-restraints excluded: chain j residue 129 LEU Chi-restraints excluded: chain j residue 146 ASN Chi-restraints excluded: chain j residue 285 GLU 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 88 ASP Chi-restraints excluded: chain k residue 100 SER Chi-restraints excluded: chain k residue 137 GLU Chi-restraints excluded: chain k residue 165 ASP Chi-restraints excluded: chain k residue 210 LYS Chi-restraints excluded: chain l residue 5 LYS Chi-restraints excluded: chain l residue 17 ASN Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 98 GLU Chi-restraints excluded: chain l residue 109 ASN 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 29 SER Chi-restraints excluded: chain m residue 56 ASP Chi-restraints excluded: chain m residue 191 MET Chi-restraints excluded: chain m residue 212 SER Chi-restraints excluded: chain m residue 300 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 722 optimal weight: 2.9990 chunk 549 optimal weight: 1.9990 chunk 379 optimal weight: 4.9990 chunk 80 optimal weight: 3.9990 chunk 349 optimal weight: 0.6980 chunk 491 optimal weight: 3.9990 chunk 734 optimal weight: 2.9990 chunk 777 optimal weight: 3.9990 chunk 383 optimal weight: 0.0770 chunk 695 optimal weight: 2.9990 chunk 209 optimal weight: 0.0970 overall best weight: 1.1740 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 222 ASN C 228 GLN ** D 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 32 HIS E 192 HIS ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 17 ASN ** J 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 221 GLN L 27 ASN ** L 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 146 ASN L 288 GLN ** M 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 63 GLN ** A 861 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 872 ASN ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 89 GLN c 180 GLN d 4 GLN ** 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 ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 17 ASN ** j 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 27 ASN m 146 ASN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7430 moved from start: 0.2639 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.125 69080 Z= 0.310 Angle : 0.606 8.094 95009 Z= 0.330 Chirality : 0.044 0.254 10886 Planarity : 0.004 0.087 11148 Dihedral : 19.632 179.796 12428 Min Nonbonded Distance : 2.068 Molprobity Statistics. All-atom Clashscore : 12.71 Ramachandran Plot: Outliers : 0.15 % Allowed : 4.54 % Favored : 95.30 % Rotamer: Outliers : 4.68 % Allowed : 23.34 % Favored : 71.98 % 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: 0.32 (0.10), residues: 2714 sheet: -0.96 (0.14), residues: 1363 loop : -1.43 (0.10), residues: 3719 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP i 239 HIS 0.033 0.001 HIS e 30 PHE 0.021 0.002 PHE h 55 TYR 0.029 0.002 TYR J 99 ARG 0.007 0.001 ARG e 291 *********************** 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 1902 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 305 poor density : 1597 time to evaluate : 5.729 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: B 51 SER cc_start: 0.7855 (m) cc_final: 0.7611 (m) REVERT: B 68 LYS cc_start: 0.8385 (pttp) cc_final: 0.8166 (pttt) REVERT: B 70 ASN cc_start: 0.8315 (m-40) cc_final: 0.8101 (m110) REVERT: B 89 LYS cc_start: 0.8009 (mppt) cc_final: 0.7667 (mmmt) REVERT: B 96 GLU cc_start: 0.7625 (tt0) cc_final: 0.7345 (tm-30) REVERT: B 130 TYR cc_start: 0.7221 (t80) cc_final: 0.6189 (t80) REVERT: B 133 GLU cc_start: 0.7611 (tt0) cc_final: 0.7384 (tt0) REVERT: C 2 ARG cc_start: 0.6896 (OUTLIER) cc_final: 0.6630 (mtp180) REVERT: C 48 LYS cc_start: 0.7937 (mtmm) cc_final: 0.7407 (mtpp) REVERT: C 75 ASP cc_start: 0.7442 (m-30) cc_final: 0.7000 (m-30) REVERT: C 84 ASN cc_start: 0.7328 (m-40) cc_final: 0.7097 (m-40) REVERT: C 105 GLU cc_start: 0.6943 (pm20) cc_final: 0.6100 (pm20) REVERT: C 111 GLU cc_start: 0.6657 (mp0) cc_final: 0.6256 (mp0) REVERT: C 115 ASP cc_start: 0.7113 (t0) cc_final: 0.6554 (t0) REVERT: C 116 LYS cc_start: 0.7708 (mttm) cc_final: 0.7480 (mtmt) REVERT: C 144 ASP cc_start: 0.6959 (p0) cc_final: 0.6751 (p0) REVERT: C 172 GLU cc_start: 0.6446 (OUTLIER) cc_final: 0.6129 (mm-30) REVERT: C 190 GLU cc_start: 0.6401 (mm-30) cc_final: 0.6192 (mm-30) REVERT: D 34 ASP cc_start: 0.8219 (p0) cc_final: 0.7908 (p0) REVERT: D 88 CYS cc_start: 0.8634 (t) cc_final: 0.8129 (t) REVERT: D 90 LEU cc_start: 0.8715 (mp) cc_final: 0.8386 (mp) REVERT: D 111 GLU cc_start: 0.8447 (mm-30) cc_final: 0.8152 (mm-30) REVERT: D 113 LYS cc_start: 0.8679 (mtpp) cc_final: 0.8373 (mtpp) REVERT: D 127 ASP cc_start: 0.7667 (t70) cc_final: 0.7132 (t0) REVERT: D 135 ASP cc_start: 0.8312 (p0) cc_final: 0.8078 (p0) REVERT: D 178 LYS cc_start: 0.7667 (tptp) cc_final: 0.7228 (tptp) REVERT: D 183 GLU cc_start: 0.8514 (OUTLIER) cc_final: 0.7968 (tm-30) REVERT: D 185 GLU cc_start: 0.7857 (mm-30) cc_final: 0.7372 (mm-30) REVERT: D 191 ASP cc_start: 0.7559 (t0) cc_final: 0.7173 (t0) REVERT: D 194 SER cc_start: 0.8512 (t) cc_final: 0.8100 (t) REVERT: D 225 SER cc_start: 0.8930 (m) cc_final: 0.8269 (p) REVERT: E 61 MET cc_start: 0.7892 (tpp) cc_final: 0.7618 (tpp) REVERT: E 103 ASN cc_start: 0.8166 (m110) cc_final: 0.7770 (m-40) REVERT: E 179 GLU cc_start: 0.7743 (tp30) cc_final: 0.7455 (tp30) REVERT: E 183 GLU cc_start: 0.7597 (tp30) cc_final: 0.6978 (tp30) REVERT: E 267 GLU cc_start: 0.7027 (OUTLIER) cc_final: 0.6630 (pm20) REVERT: G 88 ASP cc_start: 0.8298 (t70) cc_final: 0.7680 (t0) REVERT: G 101 ASN cc_start: 0.7932 (m-40) cc_final: 0.7421 (m-40) REVERT: G 108 GLU cc_start: 0.7151 (pm20) cc_final: 0.6805 (pm20) REVERT: G 163 ASP cc_start: 0.8110 (p0) cc_final: 0.7788 (p0) REVERT: G 198 GLU cc_start: 0.7786 (tm-30) cc_final: 0.7264 (tm-30) REVERT: G 217 ASP cc_start: 0.7191 (p0) cc_final: 0.6871 (p0) REVERT: G 252 TYR cc_start: 0.8133 (m-80) cc_final: 0.7868 (m-80) REVERT: G 257 ARG cc_start: 0.6973 (mtt-85) cc_final: 0.6261 (mtt-85) REVERT: G 266 ASN cc_start: 0.7943 (p0) cc_final: 0.7495 (p0) REVERT: H 12 ASP cc_start: 0.7136 (OUTLIER) cc_final: 0.6814 (p0) REVERT: H 57 LYS cc_start: 0.7801 (mptt) cc_final: 0.7596 (mptt) REVERT: H 75 PHE cc_start: 0.7821 (OUTLIER) cc_final: 0.6950 (p90) REVERT: H 80 LYS cc_start: 0.8577 (mtmm) cc_final: 0.8316 (mtmm) REVERT: H 150 GLU cc_start: 0.7074 (tp30) cc_final: 0.6854 (tp30) REVERT: I 30 ASP cc_start: 0.7451 (t0) cc_final: 0.7125 (t0) REVERT: I 32 ASP cc_start: 0.7329 (t0) cc_final: 0.6770 (m-30) REVERT: I 55 ASN cc_start: 0.7905 (m110) cc_final: 0.7582 (m110) REVERT: I 94 LEU cc_start: 0.7630 (tp) cc_final: 0.7281 (tt) REVERT: I 108 GLU cc_start: 0.6710 (pp20) cc_final: 0.6219 (pp20) REVERT: I 140 GLU cc_start: 0.7970 (tt0) cc_final: 0.7581 (tt0) REVERT: I 159 GLU cc_start: 0.7463 (pm20) cc_final: 0.6697 (pm20) REVERT: I 163 ASP cc_start: 0.8059 (p0) cc_final: 0.7741 (p0) REVERT: I 198 GLU cc_start: 0.7989 (tm-30) cc_final: 0.7567 (tm-30) REVERT: I 250 GLU cc_start: 0.7233 (mm-30) cc_final: 0.6756 (mm-30) REVERT: I 262 TYR cc_start: 0.8627 (m-80) cc_final: 0.8289 (m-80) REVERT: J 5 LYS cc_start: 0.8330 (ttpp) cc_final: 0.8034 (ttpp) REVERT: J 61 ASN cc_start: 0.8261 (OUTLIER) cc_final: 0.7999 (t0) REVERT: J 74 LYS cc_start: 0.7710 (mttm) cc_final: 0.7463 (mmtt) REVERT: J 140 GLU cc_start: 0.7519 (tt0) cc_final: 0.7218 (tt0) REVERT: J 148 GLN cc_start: 0.8090 (mm-40) cc_final: 0.7506 (tt0) REVERT: J 159 GLU cc_start: 0.7699 (pm20) cc_final: 0.7312 (pm20) REVERT: J 186 LYS cc_start: 0.8101 (mmmt) cc_final: 0.7735 (mtmt) REVERT: J 188 GLU cc_start: 0.8006 (mt-10) cc_final: 0.7762 (mt-10) REVERT: J 204 GLU cc_start: 0.7418 (mm-30) cc_final: 0.7101 (mm-30) REVERT: J 240 TYR cc_start: 0.8384 (p90) cc_final: 0.7953 (p90) REVERT: K 30 ASP cc_start: 0.7699 (p0) cc_final: 0.7295 (p0) REVERT: K 33 ASN cc_start: 0.8160 (m-40) cc_final: 0.7956 (m110) REVERT: K 38 MET cc_start: 0.8023 (mmm) cc_final: 0.7785 (mmm) REVERT: K 42 LYS cc_start: 0.8236 (pttt) cc_final: 0.7907 (pttt) REVERT: K 59 LYS cc_start: 0.7706 (ptpt) cc_final: 0.7456 (ptpp) REVERT: K 63 GLN cc_start: 0.6303 (mm-40) cc_final: 0.5939 (mm-40) REVERT: K 80 LYS cc_start: 0.8257 (mmmm) cc_final: 0.7955 (mmtp) REVERT: K 84 LYS cc_start: 0.8150 (ttmm) cc_final: 0.7895 (ttpp) REVERT: K 88 ASP cc_start: 0.7955 (m-30) cc_final: 0.7483 (m-30) REVERT: K 138 SER cc_start: 0.8382 (p) cc_final: 0.7890 (p) REVERT: K 140 GLU cc_start: 0.7302 (tt0) cc_final: 0.6949 (tt0) REVERT: K 156 LEU cc_start: 0.8115 (mp) cc_final: 0.7540 (mt) REVERT: K 159 GLU cc_start: 0.7744 (pm20) cc_final: 0.7036 (pm20) REVERT: K 165 ASP cc_start: 0.7685 (OUTLIER) cc_final: 0.7443 (m-30) REVERT: K 172 MET cc_start: 0.7384 (ptp) cc_final: 0.7082 (ptt) REVERT: K 188 GLU cc_start: 0.7552 (mm-30) cc_final: 0.6875 (mt-10) REVERT: K 195 GLU cc_start: 0.7332 (OUTLIER) cc_final: 0.6768 (mp0) REVERT: K 214 GLN cc_start: 0.8197 (OUTLIER) cc_final: 0.7907 (tt0) REVERT: K 279 ASN cc_start: 0.8254 (m-40) cc_final: 0.7919 (m-40) REVERT: K 285 GLU cc_start: 0.7057 (tm-30) cc_final: 0.6663 (tm-30) REVERT: L 30 ASP cc_start: 0.7666 (t70) cc_final: 0.7184 (t0) REVERT: L 33 ASN cc_start: 0.8347 (m-40) cc_final: 0.7810 (m-40) REVERT: L 101 ASN cc_start: 0.8455 (m-40) cc_final: 0.8207 (m-40) REVERT: L 108 GLU cc_start: 0.7393 (OUTLIER) cc_final: 0.6930 (pm20) REVERT: L 121 TYR cc_start: 0.8016 (t80) cc_final: 0.7058 (t80) REVERT: L 156 LEU cc_start: 0.8242 (mt) cc_final: 0.7031 (mm) REVERT: L 159 GLU cc_start: 0.7404 (pm20) cc_final: 0.7002 (pm20) REVERT: L 172 MET cc_start: 0.7749 (ptp) cc_final: 0.7495 (ptp) REVERT: L 186 LYS cc_start: 0.8636 (mmtp) cc_final: 0.8409 (mmtp) REVERT: L 188 GLU cc_start: 0.7307 (OUTLIER) cc_final: 0.6944 (pm20) REVERT: L 204 GLU cc_start: 0.7576 (mp0) cc_final: 0.6982 (mp0) REVERT: L 224 MET cc_start: 0.8639 (mtp) cc_final: 0.8091 (mtm) REVERT: L 250 GLU cc_start: 0.7878 (mm-30) cc_final: 0.7581 (mm-30) REVERT: L 266 ASN cc_start: 0.8493 (OUTLIER) cc_final: 0.7778 (p0) REVERT: M 30 ASP cc_start: 0.7275 (t0) cc_final: 0.7017 (t0) REVERT: M 63 GLN cc_start: 0.6613 (OUTLIER) cc_final: 0.5652 (pm20) REVERT: M 99 TYR cc_start: 0.8152 (t80) cc_final: 0.7719 (t80) REVERT: M 204 GLU cc_start: 0.7287 (mm-30) cc_final: 0.6926 (mm-30) REVERT: M 250 GLU cc_start: 0.7989 (mm-30) cc_final: 0.7487 (mm-30) REVERT: M 281 LYS cc_start: 0.7644 (ptmm) cc_final: 0.7157 (ptmm) REVERT: A 206 GLU cc_start: 0.7814 (tm-30) cc_final: 0.7335 (tm-30) REVERT: A 241 LYS cc_start: 0.8454 (mmtm) cc_final: 0.7665 (mmtm) REVERT: A 248 LYS cc_start: 0.8634 (mppt) cc_final: 0.8007 (mppt) REVERT: A 295 LEU cc_start: 0.7893 (OUTLIER) cc_final: 0.7677 (mt) REVERT: A 331 LYS cc_start: 0.8615 (mmmm) cc_final: 0.8338 (mmmm) REVERT: A 344 LYS cc_start: 0.8696 (mmmt) cc_final: 0.8434 (mtpp) REVERT: A 416 ASP cc_start: 0.7965 (p0) cc_final: 0.7726 (p0) REVERT: A 491 LYS cc_start: 0.7431 (OUTLIER) cc_final: 0.7216 (tptp) REVERT: A 623 ASP cc_start: 0.8121 (t70) cc_final: 0.7770 (t0) REVERT: A 707 LYS cc_start: 0.8666 (mmtt) cc_final: 0.8382 (mmmm) REVERT: A 711 ASP cc_start: 0.7710 (t0) cc_final: 0.7339 (t0) REVERT: A 772 TYR cc_start: 0.8176 (m-80) cc_final: 0.7815 (m-10) REVERT: A 872 ASN cc_start: 0.8073 (m-40) cc_final: 0.7687 (m110) REVERT: A 874 ASP cc_start: 0.8148 (p0) cc_final: 0.7891 (p0) REVERT: A 901 GLN cc_start: 0.7512 (mm-40) cc_final: 0.7249 (mp10) REVERT: A 924 TYR cc_start: 0.8337 (OUTLIER) cc_final: 0.7954 (p90) REVERT: a 57 LYS cc_start: 0.8013 (mmmt) cc_final: 0.7677 (mmmt) REVERT: a 164 LYS cc_start: 0.8369 (mmmt) cc_final: 0.7786 (mmmt) REVERT: a 172 ASP cc_start: 0.7742 (p0) cc_final: 0.7481 (p0) REVERT: a 180 LEU cc_start: 0.7438 (OUTLIER) cc_final: 0.7177 (mm) REVERT: a 193 GLU cc_start: 0.7824 (mm-30) cc_final: 0.7499 (mm-30) REVERT: a 226 GLU cc_start: 0.7634 (tt0) cc_final: 0.7288 (tt0) REVERT: a 241 LYS cc_start: 0.8521 (mmtm) cc_final: 0.8249 (mmtm) REVERT: a 248 LYS cc_start: 0.8378 (mppt) cc_final: 0.7816 (mppt) REVERT: a 348 LYS cc_start: 0.8885 (ptmm) cc_final: 0.8646 (ptmm) REVERT: a 356 ASN cc_start: 0.8694 (m-40) cc_final: 0.8385 (m-40) REVERT: a 363 ASP cc_start: 0.8163 (p0) cc_final: 0.7920 (p0) REVERT: a 365 MET cc_start: 0.8719 (tmm) cc_final: 0.8495 (tmm) REVERT: a 416 ASP cc_start: 0.7874 (p0) cc_final: 0.7536 (p0) REVERT: a 491 LYS cc_start: 0.7912 (mmmm) cc_final: 0.7530 (mmmm) REVERT: a 561 LYS cc_start: 0.9095 (mttt) cc_final: 0.8873 (mttm) REVERT: a 568 GLN cc_start: 0.8534 (OUTLIER) cc_final: 0.8269 (mp10) REVERT: a 572 LYS cc_start: 0.8931 (mmmt) cc_final: 0.8486 (mmmm) REVERT: a 622 GLN cc_start: 0.8075 (OUTLIER) cc_final: 0.7678 (mm-40) REVERT: a 623 ASP cc_start: 0.7985 (t70) cc_final: 0.7521 (t0) REVERT: a 627 GLU cc_start: 0.7508 (pp20) cc_final: 0.7174 (pp20) REVERT: a 631 GLN cc_start: 0.8091 (tp40) cc_final: 0.7578 (tp40) REVERT: a 645 VAL cc_start: 0.8137 (t) cc_final: 0.7862 (p) REVERT: a 657 ASP cc_start: 0.7326 (t0) cc_final: 0.6780 (t0) REVERT: a 662 THR cc_start: 0.8466 (OUTLIER) cc_final: 0.8129 (t) REVERT: a 693 GLU cc_start: 0.7637 (tm-30) cc_final: 0.7119 (tp30) REVERT: a 702 LYS cc_start: 0.8748 (mtmm) cc_final: 0.8483 (mtmm) REVERT: a 707 LYS cc_start: 0.8574 (mmtt) cc_final: 0.8297 (mmmm) REVERT: a 711 ASP cc_start: 0.7778 (t0) cc_final: 0.7426 (t0) REVERT: a 772 TYR cc_start: 0.8275 (m-80) cc_final: 0.7755 (m-80) REVERT: a 872 ASN cc_start: 0.8044 (m-40) cc_final: 0.7634 (m-40) REVERT: a 878 THR cc_start: 0.8462 (m) cc_final: 0.7993 (p) REVERT: a 879 ASP cc_start: 0.8075 (m-30) cc_final: 0.7382 (t0) REVERT: a 890 LYS cc_start: 0.7921 (mmtt) cc_final: 0.7701 (mmtt) REVERT: a 893 GLN cc_start: 0.8280 (mm-40) cc_final: 0.7955 (mp10) REVERT: a 918 ILE cc_start: 0.8463 (tp) cc_final: 0.8252 (tp) REVERT: b 3 LYS cc_start: 0.7895 (tttp) cc_final: 0.7519 (tptm) REVERT: b 46 MET cc_start: 0.8253 (OUTLIER) cc_final: 0.7680 (mtm) REVERT: b 64 GLN cc_start: 0.7928 (OUTLIER) cc_final: 0.6986 (mp10) REVERT: b 71 MET cc_start: 0.7777 (tpp) cc_final: 0.7429 (tpp) REVERT: b 174 GLU cc_start: 0.7261 (mp0) cc_final: 0.6624 (mp0) REVERT: c 21 ASP cc_start: 0.8180 (m-30) cc_final: 0.7910 (t0) REVERT: c 26 MET cc_start: 0.8304 (tpt) cc_final: 0.8020 (tpp) REVERT: c 75 ASP cc_start: 0.7401 (m-30) cc_final: 0.7115 (m-30) REVERT: c 105 GLU cc_start: 0.7332 (pm20) cc_final: 0.7019 (pm20) REVERT: c 193 VAL cc_start: 0.8334 (m) cc_final: 0.8040 (p) REVERT: c 214 MET cc_start: 0.6636 (mmm) cc_final: 0.5726 (mmm) REVERT: c 238 LYS cc_start: 0.7919 (mtmt) cc_final: 0.7706 (mtpp) REVERT: d 9 GLN cc_start: 0.8412 (mm110) cc_final: 0.8009 (mm110) REVERT: d 20 LYS cc_start: 0.8444 (ttpp) cc_final: 0.8065 (tttt) REVERT: d 34 ASP cc_start: 0.8724 (p0) cc_final: 0.8522 (p0) REVERT: d 63 MET cc_start: 0.7930 (mtp) cc_final: 0.7658 (ttm) REVERT: d 103 ASN cc_start: 0.8334 (m-40) cc_final: 0.7998 (m-40) REVERT: d 136 PHE cc_start: 0.8762 (p90) cc_final: 0.8160 (p90) REVERT: d 182 LEU cc_start: 0.8394 (mp) cc_final: 0.8121 (mp) REVERT: d 187 GLU cc_start: 0.7481 (OUTLIER) cc_final: 0.6983 (pp20) REVERT: d 223 ASP cc_start: 0.8208 (p0) cc_final: 0.7989 (p0) REVERT: d 278 LYS cc_start: 0.8889 (tttp) cc_final: 0.8417 (ttpp) REVERT: e 14 TYR cc_start: 0.7579 (m-80) cc_final: 0.7286 (m-80) REVERT: e 75 LYS cc_start: 0.4284 (tptt) cc_final: 0.3353 (tptm) REVERT: e 127 ASP cc_start: 0.7802 (m-30) cc_final: 0.7192 (t0) REVERT: e 135 ASP cc_start: 0.8578 (t0) cc_final: 0.8226 (t0) REVERT: e 183 GLU cc_start: 0.7302 (tm-30) cc_final: 0.6690 (tp30) REVERT: e 191 ASP cc_start: 0.6968 (t0) cc_final: 0.6699 (t70) REVERT: e 244 ASP cc_start: 0.7548 (m-30) cc_final: 0.6688 (m-30) REVERT: e 278 LYS cc_start: 0.8521 (ttmt) cc_final: 0.8079 (mtpp) REVERT: g 29 SER cc_start: 0.7693 (p) cc_final: 0.7482 (p) REVERT: g 42 LYS cc_start: 0.8412 (pttm) cc_final: 0.8202 (pttt) REVERT: g 80 LYS cc_start: 0.8003 (mtpp) cc_final: 0.7724 (mtpp) REVERT: g 88 ASP cc_start: 0.8116 (OUTLIER) cc_final: 0.7900 (m-30) REVERT: g 191 MET cc_start: 0.7626 (mtm) cc_final: 0.6982 (mtm) REVERT: g 195 GLU cc_start: 0.7229 (tp30) cc_final: 0.6768 (mm-30) REVERT: g 198 GLU cc_start: 0.7894 (tm-30) cc_final: 0.7238 (tm-30) REVERT: g 204 GLU cc_start: 0.7446 (mt-10) cc_final: 0.7242 (mt-10) REVERT: g 257 ARG cc_start: 0.7121 (mtt-85) cc_final: 0.6851 (mtt-85) REVERT: h 65 LEU cc_start: 0.8162 (OUTLIER) cc_final: 0.7767 (tp) REVERT: h 75 PHE cc_start: 0.7858 (OUTLIER) cc_final: 0.6743 (p90) REVERT: h 80 LYS cc_start: 0.8662 (mtmm) cc_final: 0.8400 (mtmm) REVERT: h 102 ILE cc_start: 0.8226 (mm) cc_final: 0.7985 (mm) REVERT: h 107 LYS cc_start: 0.7663 (pttt) cc_final: 0.7175 (pttt) REVERT: h 149 GLU cc_start: 0.7633 (pm20) cc_final: 0.6612 (pm20) REVERT: h 162 LEU cc_start: 0.7343 (OUTLIER) cc_final: 0.7095 (mt) REVERT: i 32 ASP cc_start: 0.7310 (t0) cc_final: 0.6830 (m-30) REVERT: i 63 GLN cc_start: 0.7115 (mm110) cc_final: 0.6831 (mm-40) REVERT: i 91 LYS cc_start: 0.8125 (ttpp) cc_final: 0.7915 (ttpp) REVERT: i 108 GLU cc_start: 0.6855 (pp20) cc_final: 0.6087 (pp20) REVERT: i 109 ASN cc_start: 0.7925 (m-40) cc_final: 0.7057 (m110) REVERT: i 129 LEU cc_start: 0.7691 (OUTLIER) cc_final: 0.7300 (mt) REVERT: i 140 GLU cc_start: 0.7683 (tt0) cc_final: 0.7402 (tt0) REVERT: i 198 GLU cc_start: 0.7850 (tm-30) cc_final: 0.7320 (tm-30) REVERT: i 213 LYS cc_start: 0.7717 (tttm) cc_final: 0.7426 (tttt) REVERT: i 250 GLU cc_start: 0.7708 (mm-30) cc_final: 0.7154 (mm-30) REVERT: i 289 MET cc_start: 0.7613 (OUTLIER) cc_final: 0.7376 (mtm) REVERT: i 294 ASN cc_start: 0.7819 (OUTLIER) cc_final: 0.7383 (m-40) REVERT: j 63 GLN cc_start: 0.6432 (mm-40) cc_final: 0.6176 (mm-40) REVERT: j 81 TYR cc_start: 0.8123 (p90) cc_final: 0.7785 (p90) REVERT: j 88 ASP cc_start: 0.7871 (t0) cc_final: 0.7459 (t0) REVERT: j 260 VAL cc_start: 0.8126 (m) cc_final: 0.7853 (p) REVERT: j 288 GLN cc_start: 0.7687 (mt0) cc_final: 0.7429 (mt0) REVERT: j 300 VAL cc_start: 0.7664 (OUTLIER) cc_final: 0.7341 (p) REVERT: k 5 LYS cc_start: 0.8008 (mmmm) cc_final: 0.7804 (mmmm) REVERT: k 30 ASP cc_start: 0.7498 (p0) cc_final: 0.7009 (p0) REVERT: k 31 ARG cc_start: 0.7831 (mtm180) cc_final: 0.7319 (mtm-85) REVERT: k 32 ASP cc_start: 0.7323 (p0) cc_final: 0.7122 (p0) REVERT: k 33 ASN cc_start: 0.8429 (m-40) cc_final: 0.7946 (m-40) REVERT: k 84 LYS cc_start: 0.8151 (ttmm) cc_final: 0.7949 (ttmt) REVERT: k 88 ASP cc_start: 0.7874 (OUTLIER) cc_final: 0.6896 (m-30) REVERT: k 138 SER cc_start: 0.8420 (p) cc_final: 0.8136 (p) REVERT: k 140 GLU cc_start: 0.7279 (tt0) cc_final: 0.6878 (tt0) REVERT: k 156 LEU cc_start: 0.8062 (mt) cc_final: 0.7340 (mm) REVERT: k 159 GLU cc_start: 0.7316 (pm20) cc_final: 0.6599 (pm20) REVERT: k 180 GLU cc_start: 0.6931 (mm-30) cc_final: 0.5704 (mm-30) REVERT: k 186 LYS cc_start: 0.8071 (mtpm) cc_final: 0.7627 (mtpm) REVERT: k 197 SER cc_start: 0.8092 (t) cc_final: 0.7625 (p) REVERT: k 207 GLU cc_start: 0.7320 (tm-30) cc_final: 0.7076 (tm-30) REVERT: k 224 MET cc_start: 0.8507 (mtp) cc_final: 0.8194 (mtp) REVERT: k 281 LYS cc_start: 0.8218 (ttmm) cc_final: 0.7999 (ttmm) REVERT: l 30 ASP cc_start: 0.7481 (t0) cc_final: 0.7272 (t0) REVERT: l 31 ARG cc_start: 0.8284 (mmm-85) cc_final: 0.7381 (mtm-85) REVERT: l 93 GLU cc_start: 0.7258 (pm20) cc_final: 0.6676 (pm20) REVERT: l 111 ASP cc_start: 0.7503 (p0) cc_final: 0.7207 (p0) REVERT: l 140 GLU cc_start: 0.7636 (tt0) cc_final: 0.7090 (tt0) REVERT: l 162 GLU cc_start: 0.7505 (tp30) cc_final: 0.7282 (tp30) REVERT: l 163 ASP cc_start: 0.8239 (t0) cc_final: 0.7926 (t0) REVERT: l 168 GLU cc_start: 0.7694 (tm-30) cc_final: 0.7240 (tp30) REVERT: l 171 ASP cc_start: 0.7491 (t0) cc_final: 0.7240 (t0) REVERT: l 172 MET cc_start: 0.7827 (ptp) cc_final: 0.7336 (ptp) REVERT: l 203 GLN cc_start: 0.8522 (mt0) cc_final: 0.8169 (mt0) REVERT: l 204 GLU cc_start: 0.7535 (mp0) cc_final: 0.7157 (mp0) REVERT: l 214 GLN cc_start: 0.7833 (mm-40) cc_final: 0.7490 (mm-40) REVERT: l 266 ASN cc_start: 0.8591 (OUTLIER) cc_final: 0.7871 (p0) REVERT: m 63 GLN cc_start: 0.5860 (OUTLIER) cc_final: 0.4755 (pm20) REVERT: m 80 LYS cc_start: 0.8186 (mmmm) cc_final: 0.7800 (mmmm) REVERT: m 98 GLU cc_start: 0.7527 (tp30) cc_final: 0.7229 (tp30) REVERT: m 133 ARG cc_start: 0.8151 (OUTLIER) cc_final: 0.7852 (mtp180) REVERT: m 137 GLU cc_start: 0.6668 (mp0) cc_final: 0.6274 (mp0) REVERT: m 140 GLU cc_start: 0.7362 (tt0) cc_final: 0.6902 (tt0) REVERT: m 204 GLU cc_start: 0.7191 (mm-30) cc_final: 0.6949 (mm-30) REVERT: m 245 THR cc_start: 0.8489 (t) cc_final: 0.8266 (p) REVERT: m 257 ARG cc_start: 0.7746 (mmt90) cc_final: 0.7519 (mmt90) outliers start: 305 outliers final: 187 residues processed: 1770 average time/residue: 0.6903 time to fit residues: 2008.3214 Evaluate side-chains 1781 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 223 poor density : 1558 time to evaluate : 5.492 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 44 VAL Chi-restraints excluded: chain B residue 65 VAL Chi-restraints excluded: chain B residue 91 CYS Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain C residue 2 ARG Chi-restraints excluded: chain C residue 13 ASP Chi-restraints excluded: chain C residue 50 VAL Chi-restraints excluded: chain C residue 68 VAL Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain D residue 20 LYS Chi-restraints excluded: chain D residue 24 LYS Chi-restraints excluded: chain D residue 87 ILE 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 E residue 7 THR Chi-restraints excluded: chain E residue 62 SER Chi-restraints excluded: chain E residue 126 VAL Chi-restraints excluded: chain E residue 239 VAL Chi-restraints excluded: chain E residue 267 GLU Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 34 THR Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 48 GLN Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 74 LYS Chi-restraints excluded: chain G residue 129 LEU Chi-restraints excluded: chain G residue 138 SER Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 300 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 24 LEU Chi-restraints excluded: chain H residue 36 GLU Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 75 PHE Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 129 LYS Chi-restraints excluded: chain H residue 146 MET Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 74 LYS Chi-restraints excluded: chain I residue 80 LYS Chi-restraints excluded: chain I residue 100 SER Chi-restraints excluded: chain I residue 129 LEU Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain I residue 164 VAL Chi-restraints excluded: chain I residue 172 MET Chi-restraints excluded: chain I residue 212 SER Chi-restraints excluded: chain I residue 296 ILE Chi-restraints excluded: chain J residue 61 ASN 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 151 THR Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 278 VAL Chi-restraints excluded: chain J residue 300 VAL Chi-restraints excluded: chain K residue 19 THR Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 50 VAL Chi-restraints excluded: chain K residue 103 LEU Chi-restraints excluded: chain K residue 165 ASP Chi-restraints excluded: chain K residue 176 VAL Chi-restraints excluded: chain K residue 191 MET Chi-restraints excluded: chain K residue 195 GLU Chi-restraints excluded: chain K residue 202 SER Chi-restraints excluded: chain K residue 210 LYS Chi-restraints excluded: chain K residue 214 GLN Chi-restraints excluded: chain K residue 250 GLU Chi-restraints excluded: chain K residue 260 VAL 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 64 THR Chi-restraints excluded: chain L residue 94 LEU Chi-restraints excluded: chain L residue 108 GLU Chi-restraints excluded: chain L residue 109 ASN Chi-restraints excluded: chain L residue 144 THR 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 289 MET Chi-restraints excluded: chain L residue 300 VAL Chi-restraints excluded: chain M residue 29 SER Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 56 ASP Chi-restraints excluded: chain M residue 63 GLN Chi-restraints excluded: chain M residue 64 THR Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 146 ASN Chi-restraints excluded: chain M residue 188 GLU Chi-restraints excluded: chain M residue 212 SER Chi-restraints excluded: chain M residue 300 VAL Chi-restraints excluded: chain A residue 17 VAL Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 491 LYS Chi-restraints excluded: chain A residue 522 VAL Chi-restraints excluded: chain A residue 712 THR Chi-restraints excluded: chain A residue 714 THR 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 876 VAL Chi-restraints excluded: chain A residue 924 TYR Chi-restraints excluded: chain a residue 9 SER Chi-restraints excluded: chain a residue 17 VAL Chi-restraints excluded: chain a residue 66 VAL Chi-restraints excluded: chain a residue 73 VAL Chi-restraints excluded: chain a residue 85 THR Chi-restraints excluded: chain a residue 154 LEU Chi-restraints excluded: chain a residue 180 LEU Chi-restraints excluded: chain a residue 295 LEU Chi-restraints excluded: chain a residue 451 THR 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 714 THR Chi-restraints excluded: chain a residue 841 THR Chi-restraints excluded: chain a residue 871 LYS Chi-restraints excluded: chain b residue 46 MET Chi-restraints excluded: chain b residue 64 GLN Chi-restraints excluded: chain c residue 19 SER Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 182 MET Chi-restraints excluded: chain d residue 52 GLU Chi-restraints excluded: chain d residue 123 LYS Chi-restraints excluded: chain d residue 187 GLU Chi-restraints excluded: chain d residue 189 LYS Chi-restraints excluded: chain d residue 212 ILE Chi-restraints excluded: chain e residue 30 HIS Chi-restraints excluded: chain e residue 31 LEU Chi-restraints excluded: chain e residue 55 SER Chi-restraints excluded: chain e residue 98 THR Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain e residue 126 VAL 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 88 ASP Chi-restraints excluded: chain g residue 91 LYS 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 235 THR Chi-restraints excluded: chain g residue 296 ILE Chi-restraints excluded: chain g residue 300 VAL Chi-restraints excluded: chain h residue 1 TYR Chi-restraints excluded: chain h residue 12 ASP Chi-restraints excluded: chain h residue 24 LEU Chi-restraints excluded: chain h residue 36 GLU Chi-restraints excluded: chain h residue 53 THR Chi-restraints excluded: chain h residue 60 VAL Chi-restraints excluded: chain h residue 65 LEU Chi-restraints excluded: chain h residue 75 PHE Chi-restraints excluded: chain h residue 76 ILE Chi-restraints excluded: chain h residue 93 VAL Chi-restraints excluded: chain h residue 101 LEU Chi-restraints excluded: chain h residue 129 LYS Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain h residue 148 LEU Chi-restraints excluded: chain h residue 162 LEU Chi-restraints excluded: chain i residue 100 SER Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 172 MET Chi-restraints excluded: chain i residue 191 MET Chi-restraints excluded: chain i residue 245 THR Chi-restraints excluded: chain i residue 260 VAL Chi-restraints excluded: chain i residue 289 MET Chi-restraints excluded: chain i residue 294 ASN Chi-restraints excluded: chain i residue 296 ILE Chi-restraints excluded: chain j residue 55 ASN Chi-restraints excluded: chain j residue 59 LYS Chi-restraints excluded: chain j residue 129 LEU Chi-restraints excluded: chain j residue 149 THR Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 285 GLU 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 50 VAL Chi-restraints excluded: chain k residue 88 ASP Chi-restraints excluded: chain k residue 100 SER Chi-restraints excluded: chain k residue 137 GLU Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 165 ASP Chi-restraints excluded: chain k residue 210 LYS Chi-restraints excluded: chain k residue 255 VAL Chi-restraints excluded: chain k residue 300 VAL Chi-restraints excluded: chain l residue 5 LYS Chi-restraints excluded: chain l residue 17 ASN Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain l residue 98 GLU Chi-restraints excluded: chain l residue 109 ASN Chi-restraints excluded: chain l residue 137 GLU 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 29 SER Chi-restraints excluded: chain m residue 41 THR Chi-restraints excluded: chain m residue 56 ASP Chi-restraints excluded: chain m residue 63 GLN Chi-restraints excluded: chain m residue 133 ARG Chi-restraints excluded: chain m residue 212 SER Chi-restraints excluded: chain m residue 213 LYS Chi-restraints excluded: chain m residue 255 VAL Chi-restraints excluded: chain m residue 300 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 647 optimal weight: 1.9990 chunk 441 optimal weight: 2.9990 chunk 11 optimal weight: 0.0670 chunk 578 optimal weight: 1.9990 chunk 320 optimal weight: 2.9990 chunk 663 optimal weight: 2.9990 chunk 537 optimal weight: 4.9990 chunk 0 optimal weight: 4.9990 chunk 396 optimal weight: 2.9990 chunk 697 optimal weight: 0.8980 chunk 196 optimal weight: 2.9990 overall best weight: 1.5924 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 228 GLN ** D 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 58 ASN ** D 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 288 ASN E 32 HIS ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 104 GLN H 17 ASN I 63 GLN ** J 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 17 ASN L 288 GLN ** M 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 104 GLN M 288 GLN ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 861 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 44 ASN ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 364 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 638 ASN ** c 78 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 222 ASN d 4 GLN ** d 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** d 58 ASN ** d 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 102 GLN ** e 30 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 214 GLN k 48 GLN l 146 ASN ** m 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7475 moved from start: 0.3180 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.061 69080 Z= 0.382 Angle : 0.645 9.342 95009 Z= 0.349 Chirality : 0.045 0.259 10886 Planarity : 0.004 0.086 11148 Dihedral : 19.676 179.117 12412 Min Nonbonded Distance : 2.055 Molprobity Statistics. All-atom Clashscore : 14.26 Ramachandran Plot: Outliers : 0.19 % Allowed : 4.47 % Favored : 95.34 % Rotamer: Outliers : 5.09 % Allowed : 23.53 % Favored : 71.38 % 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: -1.16 (0.09), residues: 7796 helix: 0.29 (0.10), residues: 2714 sheet: -1.12 (0.13), residues: 1394 loop : -1.39 (0.10), residues: 3688 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.002 TRP I 239 HIS 0.019 0.001 HIS e 30 PHE 0.022 0.002 PHE h 55 TYR 0.027 0.002 TYR J 99 ARG 0.010 0.001 ARG A 599 *********************** 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 1954 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 332 poor density : 1622 time to evaluate : 5.721 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: B 22 ARG cc_start: 0.7367 (OUTLIER) cc_final: 0.7071 (tpp-160) REVERT: B 35 LYS cc_start: 0.7848 (mttp) cc_final: 0.7549 (mttm) REVERT: B 51 SER cc_start: 0.7953 (m) cc_final: 0.7694 (m) REVERT: B 64 GLN cc_start: 0.7876 (OUTLIER) cc_final: 0.6845 (mt0) REVERT: B 68 LYS cc_start: 0.8427 (pttp) cc_final: 0.8101 (pttt) REVERT: B 70 ASN cc_start: 0.8337 (m-40) cc_final: 0.8120 (m110) REVERT: B 79 GLU cc_start: 0.6247 (OUTLIER) cc_final: 0.5974 (mm-30) REVERT: B 89 LYS cc_start: 0.8120 (mppt) cc_final: 0.7858 (mmmm) REVERT: B 130 TYR cc_start: 0.7250 (t80) cc_final: 0.6222 (t80) REVERT: B 133 GLU cc_start: 0.7647 (tt0) cc_final: 0.7418 (tt0) REVERT: B 136 TYR cc_start: 0.8288 (t80) cc_final: 0.8086 (t80) REVERT: C 42 LYS cc_start: 0.8067 (mmmm) cc_final: 0.7732 (mmtm) REVERT: C 48 LYS cc_start: 0.8064 (mtmm) cc_final: 0.7601 (mtpp) REVERT: C 75 ASP cc_start: 0.7448 (m-30) cc_final: 0.7031 (m-30) REVERT: C 84 ASN cc_start: 0.7365 (m-40) cc_final: 0.7085 (m-40) REVERT: C 111 GLU cc_start: 0.6708 (mp0) cc_final: 0.6311 (mp0) REVERT: C 115 ASP cc_start: 0.7075 (t0) cc_final: 0.6520 (t0) REVERT: C 116 LYS cc_start: 0.7711 (mttm) cc_final: 0.7451 (mtmt) REVERT: C 172 GLU cc_start: 0.6581 (OUTLIER) cc_final: 0.6372 (mm-30) REVERT: C 190 GLU cc_start: 0.6657 (mm-30) cc_final: 0.6405 (mm-30) REVERT: C 193 VAL cc_start: 0.7997 (m) cc_final: 0.7783 (p) REVERT: D 34 ASP cc_start: 0.8302 (p0) cc_final: 0.7944 (p0) REVERT: D 88 CYS cc_start: 0.8611 (t) cc_final: 0.8289 (t) REVERT: D 96 ARG cc_start: 0.8451 (mmm160) cc_final: 0.8247 (mmm-85) REVERT: D 111 GLU cc_start: 0.8527 (mm-30) cc_final: 0.8198 (mm-30) REVERT: D 113 LYS cc_start: 0.8599 (mtpp) cc_final: 0.8295 (mtpp) REVERT: D 127 ASP cc_start: 0.7657 (t70) cc_final: 0.7173 (t0) REVERT: D 178 LYS cc_start: 0.7665 (tptp) cc_final: 0.7172 (tptp) REVERT: D 183 GLU cc_start: 0.8473 (OUTLIER) cc_final: 0.7824 (tm-30) REVERT: D 185 GLU cc_start: 0.7850 (mm-30) cc_final: 0.7270 (mm-30) REVERT: D 191 ASP cc_start: 0.7604 (t0) cc_final: 0.7122 (t0) REVERT: D 194 SER cc_start: 0.8514 (t) cc_final: 0.8081 (t) REVERT: D 225 SER cc_start: 0.8844 (m) cc_final: 0.8262 (p) REVERT: D 260 ASP cc_start: 0.7613 (t70) cc_final: 0.7165 (t0) REVERT: D 280 ASP cc_start: 0.8434 (t0) cc_final: 0.8189 (t0) REVERT: E 103 ASN cc_start: 0.8330 (m110) cc_final: 0.7881 (m-40) REVERT: E 127 ASP cc_start: 0.7386 (t0) cc_final: 0.7172 (t0) REVERT: E 179 GLU cc_start: 0.7813 (tp30) cc_final: 0.7561 (tp30) REVERT: E 183 GLU cc_start: 0.7542 (tp30) cc_final: 0.6778 (tp30) REVERT: E 267 GLU cc_start: 0.7186 (OUTLIER) cc_final: 0.6798 (pm20) REVERT: G 80 LYS cc_start: 0.8411 (mtpp) cc_final: 0.8203 (mtpp) REVERT: G 88 ASP cc_start: 0.8356 (t70) cc_final: 0.7819 (t0) REVERT: G 108 GLU cc_start: 0.7215 (pm20) cc_final: 0.6930 (pm20) REVERT: G 163 ASP cc_start: 0.8159 (p0) cc_final: 0.7918 (p0) REVERT: G 195 GLU cc_start: 0.7507 (mm-30) cc_final: 0.6879 (mm-30) REVERT: G 205 PHE cc_start: 0.6010 (t80) cc_final: 0.5662 (t80) REVERT: G 217 ASP cc_start: 0.7348 (p0) cc_final: 0.7035 (p0) REVERT: G 241 GLU cc_start: 0.7857 (tt0) cc_final: 0.7540 (tt0) REVERT: H 12 ASP cc_start: 0.7286 (OUTLIER) cc_final: 0.7034 (p0) REVERT: H 58 THR cc_start: 0.8344 (p) cc_final: 0.7995 (t) REVERT: H 75 PHE cc_start: 0.8001 (OUTLIER) cc_final: 0.7051 (p90) REVERT: H 80 LYS cc_start: 0.8636 (mtmm) cc_final: 0.8289 (mtmm) REVERT: H 150 GLU cc_start: 0.7317 (tp30) cc_final: 0.6899 (tp30) REVERT: I 30 ASP cc_start: 0.7525 (t0) cc_final: 0.7242 (t0) REVERT: I 55 ASN cc_start: 0.7905 (m110) cc_final: 0.7575 (m110) REVERT: I 88 ASP cc_start: 0.8098 (m-30) cc_final: 0.7493 (m-30) REVERT: I 94 LEU cc_start: 0.7810 (tp) cc_final: 0.7597 (tp) REVERT: I 108 GLU cc_start: 0.6760 (pp20) cc_final: 0.6072 (pp20) REVERT: I 109 ASN cc_start: 0.7858 (m-40) cc_final: 0.7637 (m-40) REVERT: I 140 GLU cc_start: 0.7891 (tt0) cc_final: 0.7616 (tt0) REVERT: I 159 GLU cc_start: 0.7427 (pm20) cc_final: 0.6668 (pm20) REVERT: I 163 ASP cc_start: 0.8189 (p0) cc_final: 0.7775 (p0) REVERT: I 198 GLU cc_start: 0.7920 (tm-30) cc_final: 0.7599 (tm-30) REVERT: I 250 GLU cc_start: 0.7173 (mm-30) cc_final: 0.6727 (mm-30) REVERT: I 262 TYR cc_start: 0.8633 (m-80) cc_final: 0.8249 (m-80) REVERT: I 275 ASP cc_start: 0.7362 (m-30) cc_final: 0.6967 (m-30) REVERT: J 5 LYS cc_start: 0.8380 (ttpp) cc_final: 0.8069 (ttpp) REVERT: J 61 ASN cc_start: 0.8343 (OUTLIER) cc_final: 0.7917 (t0) REVERT: J 74 LYS cc_start: 0.7675 (mttm) cc_final: 0.7415 (mmtt) REVERT: J 80 LYS cc_start: 0.8484 (mtpp) cc_final: 0.8264 (mtpp) REVERT: J 140 GLU cc_start: 0.7525 (tt0) cc_final: 0.7214 (tt0) REVERT: J 148 GLN cc_start: 0.8258 (mm-40) cc_final: 0.7790 (tt0) REVERT: J 159 GLU cc_start: 0.7748 (pm20) cc_final: 0.7447 (pm20) REVERT: J 186 LYS cc_start: 0.8126 (mmmt) cc_final: 0.7788 (mtmt) REVERT: J 188 GLU cc_start: 0.8018 (mt-10) cc_final: 0.7772 (mt-10) REVERT: J 204 GLU cc_start: 0.7466 (mm-30) cc_final: 0.7113 (mm-30) REVERT: J 240 TYR cc_start: 0.8418 (p90) cc_final: 0.8040 (p90) REVERT: K 30 ASP cc_start: 0.7868 (p0) cc_final: 0.7343 (p0) REVERT: K 42 LYS cc_start: 0.8286 (pttt) cc_final: 0.7757 (ptmt) REVERT: K 59 LYS cc_start: 0.7579 (ptpt) cc_final: 0.7371 (ptpp) REVERT: K 63 GLN cc_start: 0.6533 (mm-40) cc_final: 0.6225 (mm110) REVERT: K 84 LYS cc_start: 0.8173 (ttmm) cc_final: 0.7939 (ttpp) REVERT: K 88 ASP cc_start: 0.7939 (m-30) cc_final: 0.7504 (m-30) REVERT: K 133 ARG cc_start: 0.7985 (ptm160) cc_final: 0.7615 (ptm160) REVERT: K 140 GLU cc_start: 0.7431 (tt0) cc_final: 0.6989 (tt0) REVERT: K 156 LEU cc_start: 0.8118 (mp) cc_final: 0.7505 (mt) REVERT: K 159 GLU cc_start: 0.7720 (pm20) cc_final: 0.7007 (pm20) REVERT: K 165 ASP cc_start: 0.7751 (OUTLIER) cc_final: 0.7524 (m-30) REVERT: K 172 MET cc_start: 0.7405 (ptp) cc_final: 0.7170 (ptp) REVERT: K 180 GLU cc_start: 0.6974 (mm-30) cc_final: 0.6434 (mm-30) REVERT: K 188 GLU cc_start: 0.7568 (mm-30) cc_final: 0.6874 (mt-10) REVERT: K 195 GLU cc_start: 0.7287 (OUTLIER) cc_final: 0.6744 (mp0) REVERT: K 214 GLN cc_start: 0.8239 (OUTLIER) cc_final: 0.7953 (tt0) REVERT: K 279 ASN cc_start: 0.8313 (m-40) cc_final: 0.7966 (m-40) REVERT: K 285 GLU cc_start: 0.7108 (tm-30) cc_final: 0.6447 (tm-30) REVERT: L 30 ASP cc_start: 0.7901 (t70) cc_final: 0.7222 (t0) REVERT: L 33 ASN cc_start: 0.8337 (m-40) cc_final: 0.7782 (m-40) REVERT: L 101 ASN cc_start: 0.8417 (m-40) cc_final: 0.8197 (m-40) REVERT: L 108 GLU cc_start: 0.7490 (OUTLIER) cc_final: 0.6911 (pm20) REVERT: L 121 TYR cc_start: 0.8002 (t80) cc_final: 0.7144 (t80) REVERT: L 156 LEU cc_start: 0.8255 (mt) cc_final: 0.7076 (mm) REVERT: L 159 GLU cc_start: 0.7380 (pm20) cc_final: 0.6998 (pm20) REVERT: L 172 MET cc_start: 0.7765 (ptp) cc_final: 0.7529 (ptp) REVERT: L 188 GLU cc_start: 0.7284 (OUTLIER) cc_final: 0.7003 (pm20) REVERT: L 203 GLN cc_start: 0.8824 (mt0) cc_final: 0.8469 (mt0) REVERT: L 204 GLU cc_start: 0.7605 (mp0) cc_final: 0.7209 (mp0) REVERT: L 234 ARG cc_start: 0.7879 (ptt-90) cc_final: 0.7626 (ptt-90) REVERT: L 241 GLU cc_start: 0.7475 (pm20) cc_final: 0.7150 (pm20) REVERT: L 266 ASN cc_start: 0.8492 (OUTLIER) cc_final: 0.7689 (p0) REVERT: L 285 GLU cc_start: 0.7903 (tp30) cc_final: 0.7682 (tp30) REVERT: M 63 GLN cc_start: 0.6723 (OUTLIER) cc_final: 0.5778 (pm20) REVERT: M 99 TYR cc_start: 0.8140 (t80) cc_final: 0.7668 (t80) REVERT: M 140 GLU cc_start: 0.7465 (tt0) cc_final: 0.6976 (tt0) REVERT: M 198 GLU cc_start: 0.7538 (tm-30) cc_final: 0.7310 (pp20) REVERT: M 204 GLU cc_start: 0.7281 (mm-30) cc_final: 0.6934 (mm-30) REVERT: M 266 ASN cc_start: 0.7969 (p0) cc_final: 0.7607 (p0) REVERT: M 281 LYS cc_start: 0.7825 (ptmm) cc_final: 0.7283 (ptmm) REVERT: M 282 SER cc_start: 0.8305 (m) cc_final: 0.7808 (m) REVERT: A 206 GLU cc_start: 0.7778 (tm-30) cc_final: 0.7258 (tm-30) REVERT: A 225 ASP cc_start: 0.7806 (m-30) cc_final: 0.7548 (p0) REVERT: A 241 LYS cc_start: 0.8501 (mmtm) cc_final: 0.7647 (mmtm) REVERT: A 248 LYS cc_start: 0.8688 (mppt) cc_final: 0.8071 (mppt) REVERT: A 331 LYS cc_start: 0.8699 (mmmm) cc_final: 0.8341 (mmmm) REVERT: A 344 LYS cc_start: 0.8705 (mmmt) cc_final: 0.8502 (mtpp) REVERT: A 416 ASP cc_start: 0.7958 (p0) cc_final: 0.7725 (p0) REVERT: A 445 VAL cc_start: 0.8239 (t) cc_final: 0.7847 (p) REVERT: A 491 LYS cc_start: 0.7820 (OUTLIER) cc_final: 0.7615 (tptp) REVERT: A 510 ASP cc_start: 0.7838 (m-30) cc_final: 0.7538 (m-30) REVERT: A 623 ASP cc_start: 0.8215 (t70) cc_final: 0.7890 (t0) REVERT: A 711 ASP cc_start: 0.7840 (t0) cc_final: 0.7387 (t0) REVERT: A 848 ASN cc_start: 0.6538 (OUTLIER) cc_final: 0.3377 (t0) REVERT: A 872 ASN cc_start: 0.8130 (m-40) cc_final: 0.7743 (m110) REVERT: A 874 ASP cc_start: 0.8145 (p0) cc_final: 0.7930 (p0) REVERT: A 893 GLN cc_start: 0.8094 (mp10) cc_final: 0.7692 (mp10) REVERT: A 924 TYR cc_start: 0.8292 (OUTLIER) cc_final: 0.7777 (p90) REVERT: a 57 LYS cc_start: 0.8283 (mmmt) cc_final: 0.8026 (mmmt) REVERT: a 81 VAL cc_start: 0.7483 (t) cc_final: 0.7212 (p) REVERT: a 164 LYS cc_start: 0.8400 (mmmt) cc_final: 0.7787 (mmmt) REVERT: a 193 GLU cc_start: 0.7836 (mm-30) cc_final: 0.7557 (mm-30) REVERT: a 203 MET cc_start: 0.8236 (mmm) cc_final: 0.7984 (mmm) REVERT: a 206 GLU cc_start: 0.7810 (tm-30) cc_final: 0.7405 (tm-30) REVERT: a 226 GLU cc_start: 0.7753 (tt0) cc_final: 0.7385 (tt0) REVERT: a 241 LYS cc_start: 0.8610 (mmtm) cc_final: 0.8317 (mmtm) REVERT: a 248 LYS cc_start: 0.8485 (mppt) cc_final: 0.7945 (mppt) REVERT: a 356 ASN cc_start: 0.8701 (m-40) cc_final: 0.8302 (m-40) REVERT: a 363 ASP cc_start: 0.8205 (p0) cc_final: 0.7888 (p0) REVERT: a 365 MET cc_start: 0.8679 (tmm) cc_final: 0.8461 (tmm) REVERT: a 416 ASP cc_start: 0.7860 (p0) cc_final: 0.7502 (p0) REVERT: a 511 GLU cc_start: 0.7048 (pm20) cc_final: 0.6832 (pm20) REVERT: a 572 LYS cc_start: 0.8974 (mmmt) cc_final: 0.8521 (mmmm) REVERT: a 622 GLN cc_start: 0.8073 (OUTLIER) cc_final: 0.7768 (mm-40) REVERT: a 623 ASP cc_start: 0.8004 (t70) cc_final: 0.7517 (t0) REVERT: a 631 GLN cc_start: 0.8095 (tp40) cc_final: 0.7790 (tp40) REVERT: a 645 VAL cc_start: 0.8277 (t) cc_final: 0.8030 (p) REVERT: a 657 ASP cc_start: 0.7261 (t0) cc_final: 0.6760 (t0) REVERT: a 662 THR cc_start: 0.8535 (OUTLIER) cc_final: 0.8243 (t) REVERT: a 693 GLU cc_start: 0.7571 (tm-30) cc_final: 0.7287 (tm-30) REVERT: a 702 LYS cc_start: 0.8769 (mtmm) cc_final: 0.8406 (mttt) REVERT: a 704 ASP cc_start: 0.8519 (m-30) cc_final: 0.8081 (t0) REVERT: a 707 LYS cc_start: 0.8685 (mmtt) cc_final: 0.8373 (mmtp) REVERT: a 772 TYR cc_start: 0.8366 (m-80) cc_final: 0.7839 (m-80) REVERT: a 781 ASN cc_start: 0.9046 (t0) cc_final: 0.8651 (t0) REVERT: a 878 THR cc_start: 0.8525 (m) cc_final: 0.8043 (p) REVERT: a 879 ASP cc_start: 0.8097 (m-30) cc_final: 0.7365 (t0) REVERT: a 901 GLN cc_start: 0.7894 (mp10) cc_final: 0.7658 (mp10) REVERT: a 918 ILE cc_start: 0.8394 (tp) cc_final: 0.8165 (tp) REVERT: b 3 LYS cc_start: 0.7819 (tttp) cc_final: 0.7415 (tptm) REVERT: b 46 MET cc_start: 0.8217 (OUTLIER) cc_final: 0.7619 (mtm) REVERT: b 64 GLN cc_start: 0.7840 (OUTLIER) cc_final: 0.6882 (mp10) REVERT: b 71 MET cc_start: 0.7794 (tpp) cc_final: 0.7478 (tpp) REVERT: b 174 GLU cc_start: 0.7240 (mp0) cc_final: 0.6634 (mp0) REVERT: c 60 ARG cc_start: 0.8049 (OUTLIER) cc_final: 0.6891 (mtt180) REVERT: c 75 ASP cc_start: 0.7392 (m-30) cc_final: 0.7111 (m-30) REVERT: c 103 GLU cc_start: 0.7628 (tt0) cc_final: 0.7204 (tt0) REVERT: c 172 GLU cc_start: 0.6433 (mm-30) cc_final: 0.5905 (mm-30) REVERT: c 173 ASP cc_start: 0.6474 (p0) cc_final: 0.6217 (p0) REVERT: c 193 VAL cc_start: 0.8464 (m) cc_final: 0.8209 (p) REVERT: c 238 LYS cc_start: 0.7962 (mtmt) cc_final: 0.7678 (mtpp) REVERT: d 9 GLN cc_start: 0.8475 (mm110) cc_final: 0.7996 (mm-40) REVERT: d 20 LYS cc_start: 0.8371 (ttpp) cc_final: 0.8019 (tttt) REVERT: d 29 CYS cc_start: 0.8507 (p) cc_final: 0.8212 (m) REVERT: d 34 ASP cc_start: 0.8677 (p0) cc_final: 0.8409 (p0) REVERT: d 99 LYS cc_start: 0.7798 (pttm) cc_final: 0.7349 (pttm) REVERT: d 103 ASN cc_start: 0.8350 (m-40) cc_final: 0.8086 (m-40) REVERT: d 136 PHE cc_start: 0.8763 (p90) cc_final: 0.8156 (p90) REVERT: d 182 LEU cc_start: 0.8432 (mp) cc_final: 0.8134 (mp) REVERT: d 187 GLU cc_start: 0.7524 (OUTLIER) cc_final: 0.6934 (pp20) REVERT: d 197 ASN cc_start: 0.8411 (m-40) cc_final: 0.8105 (m-40) REVERT: d 200 LYS cc_start: 0.7720 (ptpt) cc_final: 0.7073 (ptpt) REVERT: d 223 ASP cc_start: 0.8320 (p0) cc_final: 0.8073 (p0) REVERT: e 14 TYR cc_start: 0.7776 (m-80) cc_final: 0.7477 (m-80) REVERT: e 75 LYS cc_start: 0.4163 (tptt) cc_final: 0.3290 (tptm) REVERT: e 113 LYS cc_start: 0.7825 (mttm) cc_final: 0.7466 (mtmt) REVERT: e 127 ASP cc_start: 0.7836 (m-30) cc_final: 0.7611 (t0) REVERT: e 135 ASP cc_start: 0.8628 (t0) cc_final: 0.8287 (t0) REVERT: e 153 ASP cc_start: 0.7837 (m-30) cc_final: 0.7488 (t0) REVERT: e 183 GLU cc_start: 0.7244 (tm-30) cc_final: 0.6683 (tp30) REVERT: e 244 ASP cc_start: 0.7611 (m-30) cc_final: 0.7260 (m-30) REVERT: e 278 LYS cc_start: 0.8538 (ttmt) cc_final: 0.8069 (mtpp) REVERT: g 42 LYS cc_start: 0.8488 (pttm) cc_final: 0.8245 (pttt) REVERT: g 80 LYS cc_start: 0.8013 (mtpp) cc_final: 0.7616 (mtpp) REVERT: g 88 ASP cc_start: 0.8095 (OUTLIER) cc_final: 0.7883 (m-30) REVERT: g 191 MET cc_start: 0.7618 (mtm) cc_final: 0.7047 (mtm) REVERT: g 195 GLU cc_start: 0.7440 (tp30) cc_final: 0.6981 (mm-30) REVERT: g 198 GLU cc_start: 0.7808 (tm-30) cc_final: 0.7243 (tm-30) REVERT: g 287 ASP cc_start: 0.6777 (t0) cc_final: 0.6547 (t0) REVERT: h 4 ILE cc_start: 0.8914 (OUTLIER) cc_final: 0.8638 (tt) REVERT: h 65 LEU cc_start: 0.8233 (OUTLIER) cc_final: 0.7610 (tp) REVERT: h 75 PHE cc_start: 0.7931 (OUTLIER) cc_final: 0.6955 (p90) REVERT: h 80 LYS cc_start: 0.8730 (mtmm) cc_final: 0.8198 (mtmm) REVERT: h 102 ILE cc_start: 0.8212 (mm) cc_final: 0.7887 (mm) REVERT: h 162 LEU cc_start: 0.7388 (OUTLIER) cc_final: 0.7095 (mt) REVERT: i 32 ASP cc_start: 0.7508 (t0) cc_final: 0.7028 (m-30) REVERT: i 63 GLN cc_start: 0.7170 (mm110) cc_final: 0.6865 (mm-40) REVERT: i 74 LYS cc_start: 0.7319 (OUTLIER) cc_final: 0.7106 (mttm) REVERT: i 108 GLU cc_start: 0.6921 (pp20) cc_final: 0.6057 (pp20) REVERT: i 109 ASN cc_start: 0.8043 (m-40) cc_final: 0.6837 (m-40) REVERT: i 129 LEU cc_start: 0.7786 (OUTLIER) cc_final: 0.7445 (mt) REVERT: i 140 GLU cc_start: 0.7732 (tt0) cc_final: 0.7368 (tt0) REVERT: i 180 GLU cc_start: 0.6269 (tp30) cc_final: 0.6060 (tp30) REVERT: i 198 GLU cc_start: 0.7792 (tm-30) cc_final: 0.7358 (tm-30) REVERT: i 250 GLU cc_start: 0.7668 (mm-30) cc_final: 0.7099 (mm-30) REVERT: i 286 GLU cc_start: 0.7228 (mt-10) cc_final: 0.6953 (mt-10) REVERT: i 289 MET cc_start: 0.7548 (OUTLIER) cc_final: 0.7329 (mtm) REVERT: i 294 ASN cc_start: 0.7824 (OUTLIER) cc_final: 0.7480 (m-40) REVERT: j 56 ASP cc_start: 0.7437 (p0) cc_final: 0.7203 (p0) REVERT: j 63 GLN cc_start: 0.6593 (mm-40) cc_final: 0.6246 (mm-40) REVERT: j 88 ASP cc_start: 0.7862 (t0) cc_final: 0.7360 (t0) REVERT: j 260 VAL cc_start: 0.8133 (m) cc_final: 0.7840 (p) REVERT: k 5 LYS cc_start: 0.8097 (mmmm) cc_final: 0.7870 (mmmm) REVERT: k 30 ASP cc_start: 0.7664 (p0) cc_final: 0.7194 (p0) REVERT: k 32 ASP cc_start: 0.7384 (p0) cc_final: 0.7181 (p0) REVERT: k 33 ASN cc_start: 0.8499 (m-40) cc_final: 0.8020 (m-40) REVERT: k 88 ASP cc_start: 0.7877 (OUTLIER) cc_final: 0.7283 (m-30) REVERT: k 91 LYS cc_start: 0.8282 (OUTLIER) cc_final: 0.7725 (ttpp) REVERT: k 138 SER cc_start: 0.8364 (p) cc_final: 0.8071 (p) REVERT: k 140 GLU cc_start: 0.7393 (tt0) cc_final: 0.6662 (tt0) REVERT: k 156 LEU cc_start: 0.8027 (OUTLIER) cc_final: 0.7513 (mt) REVERT: k 159 GLU cc_start: 0.7390 (pm20) cc_final: 0.6733 (pm20) REVERT: k 168 GLU cc_start: 0.7070 (tm-30) cc_final: 0.6844 (tm-30) REVERT: k 186 LYS cc_start: 0.8158 (mtpm) cc_final: 0.7710 (mtpm) REVERT: k 197 SER cc_start: 0.8119 (t) cc_final: 0.7538 (p) REVERT: k 207 GLU cc_start: 0.7260 (tm-30) cc_final: 0.7045 (tm-30) REVERT: k 214 GLN cc_start: 0.8283 (OUTLIER) cc_final: 0.7559 (tt0) REVERT: k 224 MET cc_start: 0.8511 (mtp) cc_final: 0.8227 (mtp) REVERT: k 234 ARG cc_start: 0.7123 (ptt-90) cc_final: 0.6862 (ptt-90) REVERT: k 262 TYR cc_start: 0.8704 (m-80) cc_final: 0.8329 (m-80) REVERT: k 275 ASP cc_start: 0.7548 (m-30) cc_final: 0.7131 (m-30) REVERT: k 281 LYS cc_start: 0.8371 (ttmm) cc_final: 0.8166 (ttmm) REVERT: l 9 VAL cc_start: 0.8309 (t) cc_final: 0.8025 (p) REVERT: l 30 ASP cc_start: 0.7689 (t0) cc_final: 0.7438 (t0) REVERT: l 93 GLU cc_start: 0.7289 (pm20) cc_final: 0.6841 (pm20) REVERT: l 111 ASP cc_start: 0.7592 (p0) cc_final: 0.7205 (p0) REVERT: l 140 GLU cc_start: 0.7725 (tt0) cc_final: 0.7032 (tt0) REVERT: l 168 GLU cc_start: 0.7683 (OUTLIER) cc_final: 0.7161 (tp30) REVERT: l 171 ASP cc_start: 0.7532 (t0) cc_final: 0.7312 (t0) REVERT: l 172 MET cc_start: 0.7878 (ptp) cc_final: 0.7545 (ptp) REVERT: l 204 GLU cc_start: 0.7562 (mp0) cc_final: 0.6959 (mp0) REVERT: l 214 GLN cc_start: 0.7735 (mm-40) cc_final: 0.7068 (mm-40) REVERT: l 266 ASN cc_start: 0.8572 (OUTLIER) cc_final: 0.7539 (p0) REVERT: m 58 ASP cc_start: 0.6507 (m-30) cc_final: 0.6253 (m-30) REVERT: m 80 LYS cc_start: 0.7874 (mmmm) cc_final: 0.7528 (mttm) REVERT: m 98 GLU cc_start: 0.7603 (tp30) cc_final: 0.7269 (tp30) REVERT: m 133 ARG cc_start: 0.8076 (OUTLIER) cc_final: 0.7758 (mtp180) REVERT: m 137 GLU cc_start: 0.6756 (mp0) cc_final: 0.6373 (mp0) REVERT: m 188 GLU cc_start: 0.7430 (mt-10) cc_final: 0.7123 (mt-10) REVERT: m 204 GLU cc_start: 0.7280 (mm-30) cc_final: 0.7018 (mm-30) REVERT: m 221 GLN cc_start: 0.8115 (tt0) cc_final: 0.7748 (tt0) REVERT: m 245 THR cc_start: 0.8478 (t) cc_final: 0.8198 (p) REVERT: m 257 ARG cc_start: 0.7814 (mmt90) cc_final: 0.7588 (mmt90) REVERT: m 282 SER cc_start: 0.8092 (m) cc_final: 0.7863 (m) outliers start: 332 outliers final: 197 residues processed: 1814 average time/residue: 0.7151 time to fit residues: 2125.4159 Evaluate side-chains 1810 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 238 poor density : 1572 time to evaluate : 5.494 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 22 ARG Chi-restraints excluded: chain B residue 64 GLN Chi-restraints excluded: chain B residue 65 VAL Chi-restraints excluded: chain B residue 79 GLU Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain C residue 13 ASP Chi-restraints excluded: chain C residue 68 VAL Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain D residue 20 LYS Chi-restraints excluded: chain D residue 24 LYS Chi-restraints excluded: chain D residue 29 CYS Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 87 ILE Chi-restraints excluded: chain D residue 157 THR 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 E residue 7 THR Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain E residue 126 VAL Chi-restraints excluded: chain E residue 239 VAL Chi-restraints excluded: chain E residue 248 THR Chi-restraints excluded: chain E residue 267 GLU Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 34 THR Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 48 GLN Chi-restraints excluded: chain G residue 74 LYS Chi-restraints excluded: chain G residue 138 SER Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 300 VAL Chi-restraints excluded: chain H residue 1 TYR Chi-restraints excluded: chain H residue 12 ASP Chi-restraints excluded: chain H residue 24 LEU Chi-restraints excluded: chain H residue 36 GLU Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 72 LEU Chi-restraints excluded: chain H residue 75 PHE Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 129 LYS Chi-restraints excluded: chain H residue 146 MET Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 74 LYS Chi-restraints excluded: chain I residue 80 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 172 MET Chi-restraints excluded: chain I residue 212 SER Chi-restraints excluded: chain I residue 284 THR Chi-restraints excluded: chain I residue 296 ILE Chi-restraints excluded: chain J residue 61 ASN Chi-restraints excluded: chain J residue 84 LYS Chi-restraints excluded: chain J residue 146 ASN Chi-restraints excluded: chain J residue 157 VAL Chi-restraints excluded: chain J residue 278 VAL Chi-restraints excluded: chain J residue 300 VAL Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 50 VAL Chi-restraints excluded: chain K residue 132 ASN Chi-restraints excluded: chain K residue 165 ASP Chi-restraints excluded: chain K residue 176 VAL Chi-restraints excluded: chain K residue 191 MET Chi-restraints excluded: chain K residue 195 GLU Chi-restraints excluded: chain K residue 202 SER Chi-restraints excluded: chain K residue 210 LYS Chi-restraints excluded: chain K residue 214 GLN Chi-restraints excluded: chain K residue 284 THR 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 29 SER Chi-restraints excluded: chain L residue 39 VAL Chi-restraints excluded: chain L residue 94 LEU Chi-restraints excluded: chain L residue 108 GLU Chi-restraints excluded: chain L residue 109 ASN Chi-restraints excluded: chain L residue 144 THR Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain L residue 188 GLU Chi-restraints excluded: chain L residue 266 ASN Chi-restraints excluded: chain L residue 289 MET Chi-restraints excluded: chain L residue 300 VAL Chi-restraints excluded: chain M residue 29 SER Chi-restraints excluded: chain M residue 44 VAL Chi-restraints excluded: chain M residue 56 ASP Chi-restraints excluded: chain M residue 63 GLN Chi-restraints excluded: chain M residue 64 THR Chi-restraints excluded: chain M residue 74 LYS Chi-restraints excluded: chain M residue 89 VAL Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 146 ASN Chi-restraints excluded: chain M residue 212 SER Chi-restraints excluded: chain M residue 300 VAL Chi-restraints excluded: chain A residue 17 VAL Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 491 LYS Chi-restraints excluded: chain A residue 522 VAL Chi-restraints excluded: chain A residue 714 THR 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 848 ASN Chi-restraints excluded: chain A residue 871 LYS Chi-restraints excluded: chain A residue 876 VAL Chi-restraints excluded: chain A residue 924 TYR Chi-restraints excluded: chain a residue 9 SER Chi-restraints excluded: chain a residue 52 VAL Chi-restraints excluded: chain a residue 66 VAL Chi-restraints excluded: chain a residue 73 VAL Chi-restraints excluded: chain a residue 229 LYS Chi-restraints excluded: chain a residue 295 LEU Chi-restraints excluded: chain a residue 321 LEU Chi-restraints excluded: chain a residue 451 THR Chi-restraints excluded: chain a residue 457 VAL Chi-restraints excluded: chain a residue 541 SER Chi-restraints excluded: chain a residue 544 ILE Chi-restraints excluded: chain a residue 622 GLN Chi-restraints excluded: chain a residue 662 THR Chi-restraints excluded: chain a residue 728 VAL Chi-restraints excluded: chain a residue 745 ARG Chi-restraints excluded: chain a residue 841 THR Chi-restraints excluded: chain a residue 871 LYS 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 46 MET 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 46 VAL Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 60 ARG Chi-restraints excluded: chain c residue 95 ASP Chi-restraints excluded: chain c residue 170 ILE Chi-restraints excluded: chain c residue 182 MET Chi-restraints excluded: chain d residue 52 GLU Chi-restraints excluded: chain d residue 102 GLN Chi-restraints excluded: chain d residue 120 GLU Chi-restraints excluded: chain d residue 123 LYS Chi-restraints excluded: chain d residue 187 GLU Chi-restraints excluded: chain d residue 189 LYS Chi-restraints excluded: chain e residue 30 HIS Chi-restraints excluded: chain e residue 81 MET Chi-restraints excluded: chain e residue 98 THR Chi-restraints excluded: chain e residue 101 MET Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain e residue 126 VAL Chi-restraints excluded: chain e residue 161 SER Chi-restraints excluded: chain e residue 179 GLU Chi-restraints excluded: chain e residue 193 LYS Chi-restraints excluded: chain e residue 248 THR 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 88 ASP Chi-restraints excluded: chain g residue 91 LYS 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 235 THR Chi-restraints excluded: chain g residue 296 ILE Chi-restraints excluded: chain g residue 300 VAL Chi-restraints excluded: chain h residue 1 TYR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 12 ASP Chi-restraints excluded: chain h residue 24 LEU Chi-restraints excluded: chain h residue 53 THR Chi-restraints excluded: chain h residue 60 VAL Chi-restraints excluded: chain h residue 65 LEU Chi-restraints excluded: chain h residue 75 PHE Chi-restraints excluded: chain h residue 76 ILE Chi-restraints excluded: chain h residue 88 LYS Chi-restraints excluded: chain h residue 93 VAL Chi-restraints excluded: chain h residue 101 LEU Chi-restraints excluded: chain h residue 104 ARG Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain h residue 162 LEU Chi-restraints excluded: chain i residue 74 LYS Chi-restraints excluded: chain i residue 100 SER Chi-restraints excluded: chain i residue 110 THR Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 172 MET Chi-restraints excluded: chain i residue 186 LYS Chi-restraints excluded: chain i residue 191 MET Chi-restraints excluded: chain i residue 199 VAL Chi-restraints excluded: chain i residue 245 THR Chi-restraints excluded: chain i residue 260 VAL Chi-restraints excluded: chain i residue 289 MET Chi-restraints excluded: chain i residue 294 ASN Chi-restraints excluded: chain i residue 296 ILE Chi-restraints excluded: chain j residue 59 LYS Chi-restraints excluded: chain j residue 129 LEU Chi-restraints excluded: chain j residue 149 THR Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 285 GLU Chi-restraints excluded: chain j residue 300 VAL Chi-restraints excluded: chain k residue 44 VAL Chi-restraints excluded: chain k residue 50 VAL Chi-restraints excluded: chain k residue 88 ASP Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 100 SER Chi-restraints excluded: chain k residue 137 GLU Chi-restraints excluded: chain k residue 156 LEU Chi-restraints excluded: chain k residue 157 VAL 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 17 ASN Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain l residue 109 ASN Chi-restraints excluded: chain l residue 137 GLU Chi-restraints excluded: chain l residue 168 GLU 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 13 SER Chi-restraints excluded: chain m residue 29 SER Chi-restraints excluded: chain m residue 41 THR Chi-restraints excluded: chain m residue 42 LYS Chi-restraints excluded: chain m residue 56 ASP Chi-restraints excluded: chain m residue 133 ARG Chi-restraints excluded: chain m residue 212 SER Chi-restraints excluded: chain m residue 213 LYS Chi-restraints excluded: chain m residue 255 VAL Chi-restraints excluded: chain m residue 300 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 261 optimal weight: 2.9990 chunk 699 optimal weight: 2.9990 chunk 153 optimal weight: 0.8980 chunk 456 optimal weight: 0.6980 chunk 191 optimal weight: 1.9990 chunk 777 optimal weight: 0.0980 chunk 645 optimal weight: 0.9990 chunk 360 optimal weight: 0.7980 chunk 64 optimal weight: 0.5980 chunk 257 optimal weight: 1.9990 chunk 408 optimal weight: 0.9980 overall best weight: 0.6180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 228 GLN ** D 36 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 33 ASN L 48 GLN ** L 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 288 GLN M 288 GLN ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 861 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 311 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 364 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 855 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 172 GLN ** c 78 ASN ** 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 102 GLN ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 17 ASN k 48 GLN m 101 ASN m 231 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7438 moved from start: 0.3224 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 69080 Z= 0.221 Angle : 0.593 10.168 95009 Z= 0.320 Chirality : 0.042 0.205 10886 Planarity : 0.004 0.086 11148 Dihedral : 19.622 179.588 12397 Min Nonbonded Distance : 2.088 Molprobity Statistics. All-atom Clashscore : 13.70 Ramachandran Plot: Outliers : 0.22 % Allowed : 4.26 % Favored : 95.52 % Rotamer: Outliers : 4.20 % Allowed : 24.65 % Favored : 71.15 % 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: -1.02 (0.09), residues: 7796 helix: 0.45 (0.10), residues: 2716 sheet: -1.10 (0.14), residues: 1371 loop : -1.33 (0.10), residues: 3709 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP G 130 HIS 0.008 0.001 HIS H 28 PHE 0.023 0.001 PHE h 55 TYR 0.027 0.001 TYR A 119 ARG 0.009 0.001 ARG M 133 *********************** 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 1889 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 274 poor density : 1615 time to evaluate : 5.622 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 3 LYS cc_start: 0.7688 (tttm) cc_final: 0.7388 (tptt) REVERT: B 35 LYS cc_start: 0.7789 (mttp) cc_final: 0.7506 (mttm) REVERT: B 51 SER cc_start: 0.7931 (m) cc_final: 0.7678 (m) REVERT: B 64 GLN cc_start: 0.7913 (OUTLIER) cc_final: 0.6847 (mt0) REVERT: B 68 LYS cc_start: 0.8413 (pttp) cc_final: 0.8115 (pttt) REVERT: B 70 ASN cc_start: 0.8372 (m-40) cc_final: 0.8160 (m110) REVERT: B 79 GLU cc_start: 0.6056 (OUTLIER) cc_final: 0.5769 (mm-30) REVERT: B 89 LYS cc_start: 0.8083 (mppt) cc_final: 0.7793 (mmmm) REVERT: B 130 TYR cc_start: 0.7111 (t80) cc_final: 0.6069 (t80) REVERT: B 133 GLU cc_start: 0.7625 (tt0) cc_final: 0.7373 (tt0) REVERT: B 136 TYR cc_start: 0.8290 (t80) cc_final: 0.8085 (t80) REVERT: C 42 LYS cc_start: 0.8043 (mmmm) cc_final: 0.7586 (mmtm) REVERT: C 74 GLN cc_start: 0.8123 (pt0) cc_final: 0.7851 (pt0) REVERT: C 75 ASP cc_start: 0.7447 (m-30) cc_final: 0.7082 (m-30) REVERT: C 84 ASN cc_start: 0.7292 (m-40) cc_final: 0.7023 (m110) REVERT: C 103 GLU cc_start: 0.7537 (tt0) cc_final: 0.7307 (tt0) REVERT: C 111 GLU cc_start: 0.6681 (mp0) cc_final: 0.6324 (mp0) REVERT: C 115 ASP cc_start: 0.7064 (t0) cc_final: 0.6529 (t0) REVERT: C 116 LYS cc_start: 0.7652 (mttm) cc_final: 0.7410 (mtmt) REVERT: C 173 ASP cc_start: 0.6831 (p0) cc_final: 0.6326 (p0) REVERT: C 190 GLU cc_start: 0.6632 (mm-30) cc_final: 0.6409 (mm-30) REVERT: C 193 VAL cc_start: 0.7979 (m) cc_final: 0.7761 (p) REVERT: D 34 ASP cc_start: 0.8291 (p0) cc_final: 0.7915 (p0) REVERT: D 88 CYS cc_start: 0.8544 (t) cc_final: 0.8185 (t) REVERT: D 96 ARG cc_start: 0.8467 (mmm160) cc_final: 0.8222 (mmm-85) REVERT: D 111 GLU cc_start: 0.8589 (mm-30) cc_final: 0.8206 (mm-30) REVERT: D 113 LYS cc_start: 0.8620 (mtpp) cc_final: 0.8309 (mtpp) REVERT: D 124 MET cc_start: 0.7510 (tpp) cc_final: 0.7261 (mtt) REVERT: D 127 ASP cc_start: 0.7583 (t70) cc_final: 0.7063 (t0) REVERT: D 176 LEU cc_start: 0.6401 (OUTLIER) cc_final: 0.6079 (mm) REVERT: D 178 LYS cc_start: 0.7661 (tptp) cc_final: 0.7207 (tptp) REVERT: D 183 GLU cc_start: 0.8529 (OUTLIER) cc_final: 0.7831 (tm-30) REVERT: D 185 GLU cc_start: 0.7759 (mm-30) cc_final: 0.7223 (mm-30) REVERT: D 191 ASP cc_start: 0.7602 (t0) cc_final: 0.7100 (t0) REVERT: D 194 SER cc_start: 0.8516 (t) cc_final: 0.8105 (t) REVERT: D 225 SER cc_start: 0.8852 (m) cc_final: 0.8203 (t) REVERT: D 260 ASP cc_start: 0.7638 (t70) cc_final: 0.7163 (t0) REVERT: D 280 ASP cc_start: 0.8449 (t0) cc_final: 0.8249 (t0) REVERT: E 61 MET cc_start: 0.7897 (tpp) cc_final: 0.7655 (tpp) REVERT: E 103 ASN cc_start: 0.8247 (m110) cc_final: 0.7818 (m-40) REVERT: E 183 GLU cc_start: 0.7470 (tp30) cc_final: 0.7223 (tp30) REVERT: E 267 GLU cc_start: 0.7223 (OUTLIER) cc_final: 0.6739 (pm20) REVERT: G 15 LYS cc_start: 0.7886 (mmtm) cc_final: 0.7594 (mmtt) REVERT: G 80 LYS cc_start: 0.8309 (mtpp) cc_final: 0.8083 (mtpp) REVERT: G 88 ASP cc_start: 0.8291 (t70) cc_final: 0.7950 (t0) REVERT: G 108 GLU cc_start: 0.7089 (pm20) cc_final: 0.6723 (pm20) REVERT: G 163 ASP cc_start: 0.8135 (p0) cc_final: 0.7833 (p0) REVERT: G 217 ASP cc_start: 0.7268 (p0) cc_final: 0.6974 (p0) REVERT: G 241 GLU cc_start: 0.7844 (tt0) cc_final: 0.7547 (tt0) REVERT: H 12 ASP cc_start: 0.7223 (OUTLIER) cc_final: 0.6977 (p0) REVERT: H 75 PHE cc_start: 0.7937 (OUTLIER) cc_final: 0.7105 (p90) REVERT: H 80 LYS cc_start: 0.8595 (mtmm) cc_final: 0.8394 (mtmm) REVERT: H 150 GLU cc_start: 0.7268 (tp30) cc_final: 0.6793 (tp30) REVERT: I 30 ASP cc_start: 0.7538 (t0) cc_final: 0.7223 (t0) REVERT: I 48 GLN cc_start: 0.7716 (pt0) cc_final: 0.7340 (pt0) REVERT: I 55 ASN cc_start: 0.7880 (m110) cc_final: 0.7587 (m110) REVERT: I 88 ASP cc_start: 0.8065 (m-30) cc_final: 0.7404 (m-30) REVERT: I 94 LEU cc_start: 0.7635 (tp) cc_final: 0.7361 (tt) REVERT: I 108 GLU cc_start: 0.6777 (pp20) cc_final: 0.6034 (pp20) REVERT: I 109 ASN cc_start: 0.7805 (m-40) cc_final: 0.7550 (m-40) REVERT: I 140 GLU cc_start: 0.7872 (tt0) cc_final: 0.7612 (tt0) REVERT: I 159 GLU cc_start: 0.7358 (pm20) cc_final: 0.6549 (pm20) REVERT: I 163 ASP cc_start: 0.8110 (p0) cc_final: 0.7707 (p0) REVERT: I 195 GLU cc_start: 0.7542 (mm-30) cc_final: 0.7242 (mm-30) REVERT: I 198 GLU cc_start: 0.7862 (OUTLIER) cc_final: 0.7527 (tm-30) REVERT: I 250 GLU cc_start: 0.7156 (mm-30) cc_final: 0.6764 (mm-30) REVERT: I 262 TYR cc_start: 0.8639 (m-80) cc_final: 0.8144 (m-80) REVERT: I 275 ASP cc_start: 0.7376 (m-30) cc_final: 0.7016 (m-30) REVERT: J 5 LYS cc_start: 0.8355 (ttpp) cc_final: 0.8059 (ttpp) REVERT: J 61 ASN cc_start: 0.8237 (OUTLIER) cc_final: 0.7936 (t0) REVERT: J 74 LYS cc_start: 0.7709 (mttm) cc_final: 0.7447 (mmtt) REVERT: J 80 LYS cc_start: 0.8471 (mtpp) cc_final: 0.8210 (mtpp) REVERT: J 140 GLU cc_start: 0.7510 (tt0) cc_final: 0.7223 (tt0) REVERT: J 146 ASN cc_start: 0.7461 (OUTLIER) cc_final: 0.7088 (p0) REVERT: J 148 GLN cc_start: 0.8234 (mm-40) cc_final: 0.7758 (tt0) REVERT: J 159 GLU cc_start: 0.7750 (pm20) cc_final: 0.7393 (pm20) REVERT: J 186 LYS cc_start: 0.8110 (mmmt) cc_final: 0.7757 (mtmt) REVERT: J 188 GLU cc_start: 0.7975 (mt-10) cc_final: 0.7670 (mt-10) REVERT: J 204 GLU cc_start: 0.7433 (mm-30) cc_final: 0.7090 (mm-30) REVERT: J 240 TYR cc_start: 0.8416 (p90) cc_final: 0.8035 (p90) REVERT: K 30 ASP cc_start: 0.7779 (p0) cc_final: 0.7167 (p0) REVERT: K 33 ASN cc_start: 0.8212 (m-40) cc_final: 0.7877 (m110) REVERT: K 42 LYS cc_start: 0.8270 (pttt) cc_final: 0.7914 (ptmt) REVERT: K 59 LYS cc_start: 0.7612 (ptpt) cc_final: 0.7378 (ptpp) REVERT: K 63 GLN cc_start: 0.6399 (mm-40) cc_final: 0.6027 (mm-40) REVERT: K 84 LYS cc_start: 0.8109 (ttmm) cc_final: 0.7883 (ttpp) REVERT: K 88 ASP cc_start: 0.7956 (m-30) cc_final: 0.7603 (m-30) REVERT: K 127 ARG cc_start: 0.8232 (ttm170) cc_final: 0.7795 (ttm-80) REVERT: K 138 SER cc_start: 0.8369 (p) cc_final: 0.7993 (p) REVERT: K 140 GLU cc_start: 0.7369 (tt0) cc_final: 0.7051 (tt0) REVERT: K 156 LEU cc_start: 0.8149 (mp) cc_final: 0.7514 (mt) REVERT: K 159 GLU cc_start: 0.7691 (pm20) cc_final: 0.6973 (pm20) REVERT: K 172 MET cc_start: 0.7360 (ptp) cc_final: 0.6937 (ptp) REVERT: K 180 GLU cc_start: 0.7010 (mm-30) cc_final: 0.6530 (mm-30) REVERT: K 204 GLU cc_start: 0.7782 (mt-10) cc_final: 0.7025 (mm-30) REVERT: K 234 ARG cc_start: 0.7601 (ptt-90) cc_final: 0.7305 (ptt90) REVERT: K 279 ASN cc_start: 0.8266 (m-40) cc_final: 0.7917 (m-40) REVERT: L 30 ASP cc_start: 0.7909 (t70) cc_final: 0.7142 (t0) REVERT: L 33 ASN cc_start: 0.8318 (m-40) cc_final: 0.7716 (m-40) REVERT: L 48 GLN cc_start: 0.0224 (OUTLIER) cc_final: -0.0211 (pt0) REVERT: L 101 ASN cc_start: 0.8395 (m-40) cc_final: 0.8121 (m-40) REVERT: L 108 GLU cc_start: 0.7400 (OUTLIER) cc_final: 0.6885 (pm20) REVERT: L 121 TYR cc_start: 0.8022 (t80) cc_final: 0.7048 (t80) REVERT: L 156 LEU cc_start: 0.8268 (mt) cc_final: 0.6947 (mm) REVERT: L 159 GLU cc_start: 0.7346 (pm20) cc_final: 0.6946 (pm20) REVERT: L 172 MET cc_start: 0.7728 (ptp) cc_final: 0.7393 (ptp) REVERT: L 188 GLU cc_start: 0.7201 (OUTLIER) cc_final: 0.6758 (pm20) REVERT: L 203 GLN cc_start: 0.8786 (mt0) cc_final: 0.8499 (mt0) REVERT: L 204 GLU cc_start: 0.7562 (mp0) cc_final: 0.7140 (mp0) REVERT: L 233 ILE cc_start: 0.8302 (mm) cc_final: 0.7976 (mt) REVERT: L 241 GLU cc_start: 0.7379 (pm20) cc_final: 0.7067 (pm20) REVERT: L 266 ASN cc_start: 0.8500 (OUTLIER) cc_final: 0.7741 (p0) REVERT: L 285 GLU cc_start: 0.7889 (tp30) cc_final: 0.7618 (mm-30) REVERT: M 38 MET cc_start: 0.7994 (mmm) cc_final: 0.7748 (mmp) REVERT: M 63 GLN cc_start: 0.6683 (OUTLIER) cc_final: 0.5743 (pm20) REVERT: M 80 LYS cc_start: 0.7824 (mmmm) cc_final: 0.7521 (mmmm) REVERT: M 99 TYR cc_start: 0.8165 (t80) cc_final: 0.7791 (t80) REVERT: M 111 ASP cc_start: 0.8186 (t0) cc_final: 0.7745 (t0) REVERT: M 129 LEU cc_start: 0.7193 (OUTLIER) cc_final: 0.6946 (mt) REVERT: M 137 GLU cc_start: 0.6724 (mp0) cc_final: 0.6465 (mp0) REVERT: M 195 GLU cc_start: 0.6991 (mm-30) cc_final: 0.6602 (mm-30) REVERT: M 204 GLU cc_start: 0.7247 (mm-30) cc_final: 0.6881 (mm-30) REVERT: M 221 GLN cc_start: 0.7987 (tt0) cc_final: 0.7745 (tt0) REVERT: M 266 ASN cc_start: 0.7888 (p0) cc_final: 0.7529 (p0) REVERT: M 281 LYS cc_start: 0.7773 (ptmm) cc_final: 0.7263 (ptmm) REVERT: M 282 SER cc_start: 0.8277 (m) cc_final: 0.7809 (m) REVERT: A 206 GLU cc_start: 0.7748 (tm-30) cc_final: 0.7204 (tm-30) REVERT: A 225 ASP cc_start: 0.7771 (m-30) cc_final: 0.7517 (p0) REVERT: A 241 LYS cc_start: 0.8491 (mmtm) cc_final: 0.7618 (mmtm) REVERT: A 248 LYS cc_start: 0.8684 (mppt) cc_final: 0.8061 (mppt) REVERT: A 331 LYS cc_start: 0.8687 (mmmm) cc_final: 0.8315 (mmmm) REVERT: A 344 LYS cc_start: 0.8656 (mmmt) cc_final: 0.8307 (mtpp) REVERT: A 416 ASP cc_start: 0.7951 (p0) cc_final: 0.7707 (p0) REVERT: A 445 VAL cc_start: 0.8293 (t) cc_final: 0.8008 (p) REVERT: A 491 LYS cc_start: 0.7625 (OUTLIER) cc_final: 0.7412 (tptp) REVERT: A 511 GLU cc_start: 0.7038 (pm20) cc_final: 0.6790 (pm20) REVERT: A 623 ASP cc_start: 0.8163 (t70) cc_final: 0.7849 (t0) REVERT: A 711 ASP cc_start: 0.7802 (t0) cc_final: 0.7224 (t0) REVERT: A 844 ILE cc_start: 0.8718 (OUTLIER) cc_final: 0.8507 (mt) REVERT: A 873 GLU cc_start: 0.7456 (OUTLIER) cc_final: 0.7097 (pm20) REVERT: A 893 GLN cc_start: 0.8067 (mp10) cc_final: 0.7653 (mp10) REVERT: A 924 TYR cc_start: 0.8293 (OUTLIER) cc_final: 0.7858 (p90) REVERT: a 164 LYS cc_start: 0.8387 (mmmt) cc_final: 0.7796 (mmmt) REVERT: a 172 ASP cc_start: 0.7495 (p0) cc_final: 0.7249 (p0) REVERT: a 193 GLU cc_start: 0.7836 (mm-30) cc_final: 0.7543 (mm-30) REVERT: a 203 MET cc_start: 0.8194 (mmm) cc_final: 0.7898 (mmm) REVERT: a 206 GLU cc_start: 0.7794 (tm-30) cc_final: 0.7329 (tm-30) REVERT: a 226 GLU cc_start: 0.7754 (tt0) cc_final: 0.7432 (tt0) REVERT: a 241 LYS cc_start: 0.8567 (mmtm) cc_final: 0.8226 (mmtm) REVERT: a 248 LYS cc_start: 0.8471 (mppt) cc_final: 0.7923 (mppt) REVERT: a 356 ASN cc_start: 0.8612 (m-40) cc_final: 0.8377 (m-40) REVERT: a 363 ASP cc_start: 0.8168 (p0) cc_final: 0.7848 (p0) REVERT: a 365 MET cc_start: 0.8619 (tmm) cc_final: 0.8416 (tmm) REVERT: a 416 ASP cc_start: 0.7816 (p0) cc_final: 0.7455 (p0) REVERT: a 422 MET cc_start: 0.8410 (tmm) cc_final: 0.7995 (ttm) REVERT: a 572 LYS cc_start: 0.8945 (mmmt) cc_final: 0.8489 (mmmm) REVERT: a 623 ASP cc_start: 0.8033 (t70) cc_final: 0.7597 (t0) REVERT: a 631 GLN cc_start: 0.8082 (tp40) cc_final: 0.7769 (tp40) REVERT: a 645 VAL cc_start: 0.8281 (t) cc_final: 0.8049 (p) REVERT: a 657 ASP cc_start: 0.7279 (t0) cc_final: 0.6760 (t0) REVERT: a 662 THR cc_start: 0.8581 (OUTLIER) cc_final: 0.8220 (t) REVERT: a 693 GLU cc_start: 0.7560 (tm-30) cc_final: 0.7352 (tm-30) REVERT: a 714 THR cc_start: 0.8877 (OUTLIER) cc_final: 0.8572 (p) REVERT: a 772 TYR cc_start: 0.8352 (m-80) cc_final: 0.7868 (m-80) REVERT: a 781 ASN cc_start: 0.9016 (t0) cc_final: 0.8572 (t0) REVERT: a 878 THR cc_start: 0.8522 (m) cc_final: 0.8066 (p) REVERT: a 879 ASP cc_start: 0.8054 (m-30) cc_final: 0.7515 (t0) REVERT: a 893 GLN cc_start: 0.8378 (mm-40) cc_final: 0.8061 (mp10) REVERT: a 918 ILE cc_start: 0.8414 (tp) cc_final: 0.8198 (tp) REVERT: b 3 LYS cc_start: 0.7818 (tttp) cc_final: 0.7390 (tptm) REVERT: b 46 MET cc_start: 0.8271 (OUTLIER) cc_final: 0.7782 (mtm) REVERT: b 64 GLN cc_start: 0.7750 (OUTLIER) cc_final: 0.6826 (mp10) REVERT: b 71 MET cc_start: 0.7809 (tpp) cc_final: 0.7478 (tpp) REVERT: b 130 TYR cc_start: 0.7134 (t80) cc_final: 0.6519 (t80) REVERT: b 174 GLU cc_start: 0.7216 (mp0) cc_final: 0.6652 (mp0) REVERT: c 26 MET cc_start: 0.8328 (OUTLIER) cc_final: 0.8030 (tpp) REVERT: c 48 LYS cc_start: 0.7996 (mtmm) cc_final: 0.7347 (mtmm) REVERT: c 75 ASP cc_start: 0.7336 (m-30) cc_final: 0.7079 (m-30) REVERT: c 103 GLU cc_start: 0.7501 (tt0) cc_final: 0.6892 (tt0) REVERT: c 172 GLU cc_start: 0.6399 (OUTLIER) cc_final: 0.5740 (mm-30) REVERT: c 193 VAL cc_start: 0.8427 (m) cc_final: 0.8195 (p) REVERT: c 214 MET cc_start: 0.6633 (mmm) cc_final: 0.5713 (mmm) REVERT: c 238 LYS cc_start: 0.7947 (mtmt) cc_final: 0.7597 (mtpp) REVERT: d 4 GLN cc_start: 0.8364 (OUTLIER) cc_final: 0.8000 (tt0) REVERT: d 9 GLN cc_start: 0.8494 (mm110) cc_final: 0.7982 (mm-40) REVERT: d 20 LYS cc_start: 0.8345 (ttpp) cc_final: 0.8004 (tttt) REVERT: d 29 CYS cc_start: 0.8401 (p) cc_final: 0.8174 (m) REVERT: d 34 ASP cc_start: 0.8646 (p0) cc_final: 0.8442 (p0) REVERT: d 99 LYS cc_start: 0.7943 (pttm) cc_final: 0.7351 (pttm) REVERT: d 103 ASN cc_start: 0.8368 (m-40) cc_final: 0.7997 (m-40) REVERT: d 136 PHE cc_start: 0.8717 (p90) cc_final: 0.8138 (p90) REVERT: d 182 LEU cc_start: 0.8424 (mp) cc_final: 0.8144 (mp) REVERT: d 187 GLU cc_start: 0.7545 (OUTLIER) cc_final: 0.6908 (pp20) REVERT: d 197 ASN cc_start: 0.8389 (m-40) cc_final: 0.7912 (m-40) REVERT: d 200 LYS cc_start: 0.7742 (ptpt) cc_final: 0.7155 (ptpt) REVERT: d 223 ASP cc_start: 0.8314 (p0) cc_final: 0.8052 (p0) REVERT: e 14 TYR cc_start: 0.7753 (m-80) cc_final: 0.7371 (m-80) REVERT: e 63 MET cc_start: 0.7935 (ttm) cc_final: 0.7725 (ttp) REVERT: e 75 LYS cc_start: 0.4169 (tptt) cc_final: 0.3657 (tptp) REVERT: e 113 LYS cc_start: 0.7810 (mttm) cc_final: 0.7587 (mtmm) REVERT: e 120 GLU cc_start: 0.7988 (tp30) cc_final: 0.7582 (tp30) REVERT: e 127 ASP cc_start: 0.7836 (m-30) cc_final: 0.7608 (t0) REVERT: e 135 ASP cc_start: 0.8608 (t0) cc_final: 0.8267 (t0) REVERT: e 153 ASP cc_start: 0.7782 (m-30) cc_final: 0.7524 (t0) REVERT: e 169 GLU cc_start: 0.6950 (mm-30) cc_final: 0.6658 (tm-30) REVERT: e 183 GLU cc_start: 0.7224 (tm-30) cc_final: 0.6653 (tp30) REVERT: e 190 ARG cc_start: 0.8439 (tpt90) cc_final: 0.8152 (tpt90) REVERT: e 207 TYR cc_start: 0.8256 (t80) cc_final: 0.7920 (t80) REVERT: e 244 ASP cc_start: 0.7553 (m-30) cc_final: 0.7032 (m-30) REVERT: e 278 LYS cc_start: 0.8560 (ttmt) cc_final: 0.8125 (mtpp) REVERT: g 42 LYS cc_start: 0.8469 (pttm) cc_final: 0.8211 (pttt) REVERT: g 80 LYS cc_start: 0.7994 (mtpp) cc_final: 0.7672 (mtpp) REVERT: g 88 ASP cc_start: 0.8040 (OUTLIER) cc_final: 0.7779 (m-30) REVERT: g 191 MET cc_start: 0.7663 (mtm) cc_final: 0.7125 (mtm) REVERT: h 4 ILE cc_start: 0.8934 (OUTLIER) cc_final: 0.8662 (tt) REVERT: h 65 LEU cc_start: 0.8234 (OUTLIER) cc_final: 0.7712 (tp) REVERT: h 75 PHE cc_start: 0.7809 (OUTLIER) cc_final: 0.6862 (p90) REVERT: h 80 LYS cc_start: 0.8729 (mtmm) cc_final: 0.8200 (mtmm) REVERT: h 98 LYS cc_start: 0.8000 (mmmm) cc_final: 0.7702 (mmmt) REVERT: h 102 ILE cc_start: 0.8127 (mm) cc_final: 0.7926 (mm) REVERT: h 107 LYS cc_start: 0.7653 (pttt) cc_final: 0.7200 (pttt) REVERT: i 32 ASP cc_start: 0.7482 (t0) cc_final: 0.6986 (m-30) REVERT: i 63 GLN cc_start: 0.7224 (mm110) cc_final: 0.6933 (mm-40) REVERT: i 74 LYS cc_start: 0.7164 (OUTLIER) cc_final: 0.6881 (mttm) REVERT: i 108 GLU cc_start: 0.6919 (pp20) cc_final: 0.6282 (pp20) REVERT: i 129 LEU cc_start: 0.7693 (OUTLIER) cc_final: 0.7356 (mt) REVERT: i 140 GLU cc_start: 0.7678 (tt0) cc_final: 0.7339 (tt0) REVERT: i 198 GLU cc_start: 0.7776 (tm-30) cc_final: 0.7294 (tm-30) REVERT: i 204 GLU cc_start: 0.7222 (pt0) cc_final: 0.7017 (pt0) REVERT: i 250 GLU cc_start: 0.7667 (mm-30) cc_final: 0.7105 (mm-30) REVERT: i 262 TYR cc_start: 0.8477 (m-80) cc_final: 0.8202 (m-80) REVERT: i 294 ASN cc_start: 0.7845 (OUTLIER) cc_final: 0.7481 (m-40) REVERT: j 56 ASP cc_start: 0.7421 (p0) cc_final: 0.7195 (p0) REVERT: j 63 GLN cc_start: 0.6569 (mm-40) cc_final: 0.6242 (mm-40) REVERT: j 80 LYS cc_start: 0.8251 (mtpp) cc_final: 0.7853 (mtpp) REVERT: j 81 TYR cc_start: 0.8200 (p90) cc_final: 0.7890 (p90) REVERT: j 88 ASP cc_start: 0.7841 (t0) cc_final: 0.7324 (t0) REVERT: j 140 GLU cc_start: 0.7487 (tt0) cc_final: 0.7283 (tt0) REVERT: j 198 GLU cc_start: 0.7769 (tt0) cc_final: 0.7567 (tt0) REVERT: j 260 VAL cc_start: 0.8143 (m) cc_final: 0.7844 (p) REVERT: k 5 LYS cc_start: 0.8060 (mmmm) cc_final: 0.7832 (mmmm) REVERT: k 30 ASP cc_start: 0.7584 (p0) cc_final: 0.7163 (p0) REVERT: k 31 ARG cc_start: 0.7785 (mtm180) cc_final: 0.7265 (mtm-85) REVERT: k 32 ASP cc_start: 0.7390 (p0) cc_final: 0.7183 (p0) REVERT: k 33 ASN cc_start: 0.8551 (m-40) cc_final: 0.8099 (m-40) REVERT: k 88 ASP cc_start: 0.7826 (OUTLIER) cc_final: 0.6926 (m-30) REVERT: k 91 LYS cc_start: 0.8269 (OUTLIER) cc_final: 0.7665 (ttpp) REVERT: k 138 SER cc_start: 0.8339 (p) cc_final: 0.8053 (p) REVERT: k 140 GLU cc_start: 0.7380 (tt0) cc_final: 0.6883 (tt0) REVERT: k 156 LEU cc_start: 0.8033 (mt) cc_final: 0.7260 (mm) REVERT: k 159 GLU cc_start: 0.7392 (pm20) cc_final: 0.6721 (pm20) REVERT: k 168 GLU cc_start: 0.7194 (tm-30) cc_final: 0.6911 (tm-30) REVERT: k 180 GLU cc_start: 0.6893 (mm-30) cc_final: 0.5735 (mm-30) REVERT: k 186 LYS cc_start: 0.8086 (mtpm) cc_final: 0.7645 (mtpm) REVERT: k 197 SER cc_start: 0.8165 (t) cc_final: 0.7656 (p) REVERT: k 207 GLU cc_start: 0.7248 (tm-30) cc_final: 0.6920 (tm-30) REVERT: k 224 MET cc_start: 0.8484 (mtp) cc_final: 0.8180 (mtp) REVERT: k 281 LYS cc_start: 0.8272 (ttmm) cc_final: 0.8044 (ttmm) REVERT: l 9 VAL cc_start: 0.8268 (OUTLIER) cc_final: 0.7981 (p) REVERT: l 30 ASP cc_start: 0.7641 (t0) cc_final: 0.7365 (t0) REVERT: l 31 ARG cc_start: 0.8287 (mmm-85) cc_final: 0.7866 (mtt90) REVERT: l 93 GLU cc_start: 0.7244 (pm20) cc_final: 0.6914 (pm20) REVERT: l 105 THR cc_start: 0.7690 (m) cc_final: 0.7490 (m) REVERT: l 111 ASP cc_start: 0.7435 (p0) cc_final: 0.7155 (p0) REVERT: l 140 GLU cc_start: 0.7652 (tt0) cc_final: 0.7146 (tt0) REVERT: l 168 GLU cc_start: 0.7619 (tm-30) cc_final: 0.7188 (tp30) REVERT: l 171 ASP cc_start: 0.7540 (t0) cc_final: 0.7303 (t0) REVERT: l 172 MET cc_start: 0.7837 (ptp) cc_final: 0.7530 (ptp) REVERT: l 214 GLN cc_start: 0.7641 (mm-40) cc_final: 0.7312 (mm-40) REVERT: l 266 ASN cc_start: 0.8570 (OUTLIER) cc_final: 0.7565 (p0) REVERT: m 55 ASN cc_start: 0.7606 (p0) cc_final: 0.6924 (p0) REVERT: m 58 ASP cc_start: 0.6474 (m-30) cc_final: 0.6250 (m-30) REVERT: m 63 GLN cc_start: 0.5921 (OUTLIER) cc_final: 0.4677 (pm20) REVERT: m 80 LYS cc_start: 0.7893 (OUTLIER) cc_final: 0.7451 (mttm) REVERT: m 98 GLU cc_start: 0.7605 (tp30) cc_final: 0.7165 (tp30) REVERT: m 101 ASN cc_start: 0.8099 (m-40) cc_final: 0.7811 (m110) REVERT: m 133 ARG cc_start: 0.7920 (OUTLIER) cc_final: 0.7571 (mtp180) REVERT: m 137 GLU cc_start: 0.6703 (mp0) cc_final: 0.6323 (mp0) REVERT: m 140 GLU cc_start: 0.7438 (tt0) cc_final: 0.6984 (tt0) REVERT: m 188 GLU cc_start: 0.7413 (mt-10) cc_final: 0.7028 (mt-10) REVERT: m 198 GLU cc_start: 0.7379 (tm-30) cc_final: 0.7161 (pp20) REVERT: m 204 GLU cc_start: 0.7245 (mm-30) cc_final: 0.6979 (mm-30) REVERT: m 245 THR cc_start: 0.8450 (t) cc_final: 0.8206 (p) REVERT: m 282 SER cc_start: 0.8057 (m) cc_final: 0.7845 (m) outliers start: 274 outliers final: 177 residues processed: 1769 average time/residue: 0.7114 time to fit residues: 2065.2185 Evaluate side-chains 1787 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 219 poor density : 1568 time to evaluate : 6.609 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 64 GLN Chi-restraints excluded: chain B residue 65 VAL Chi-restraints excluded: chain B residue 79 GLU Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain C residue 7 VAL Chi-restraints excluded: chain C residue 13 ASP Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain C residue 68 VAL Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 148 LEU Chi-restraints excluded: chain D residue 20 LYS Chi-restraints excluded: chain D residue 24 LYS Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 87 ILE 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 183 GLU Chi-restraints excluded: chain D residue 252 LEU Chi-restraints excluded: chain E residue 7 THR Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain E residue 62 SER Chi-restraints excluded: chain E residue 126 VAL 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 34 THR Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 48 GLN Chi-restraints excluded: chain G residue 50 VAL Chi-restraints excluded: chain G residue 74 LYS Chi-restraints excluded: chain G residue 91 LYS Chi-restraints excluded: chain G residue 138 SER Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 300 VAL Chi-restraints excluded: chain H residue 1 TYR Chi-restraints excluded: chain H residue 12 ASP Chi-restraints excluded: chain H residue 24 LEU Chi-restraints excluded: chain H residue 36 GLU Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 65 LEU Chi-restraints excluded: chain H residue 72 LEU Chi-restraints excluded: chain H residue 75 PHE Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 146 MET Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 80 LYS Chi-restraints excluded: chain I residue 129 LEU Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain I residue 164 VAL Chi-restraints excluded: chain I residue 172 MET Chi-restraints excluded: chain I residue 198 GLU Chi-restraints excluded: chain I residue 296 ILE Chi-restraints excluded: chain J residue 61 ASN 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 19 THR Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 50 VAL Chi-restraints excluded: chain K residue 103 LEU Chi-restraints excluded: chain K residue 176 VAL 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 300 VAL Chi-restraints excluded: chain L residue 9 VAL Chi-restraints excluded: chain L residue 29 SER Chi-restraints excluded: chain L residue 48 GLN Chi-restraints excluded: chain L residue 94 LEU Chi-restraints excluded: chain L residue 100 SER Chi-restraints excluded: chain L residue 108 GLU Chi-restraints excluded: chain L residue 109 ASN Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain L residue 188 GLU Chi-restraints excluded: chain L residue 266 ASN Chi-restraints excluded: chain L residue 289 MET 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 64 THR Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 146 ASN Chi-restraints excluded: chain M residue 188 GLU Chi-restraints excluded: chain M residue 212 SER Chi-restraints excluded: chain M residue 300 VAL Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 491 LYS Chi-restraints excluded: chain A residue 522 VAL Chi-restraints excluded: chain A residue 714 THR Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 844 ILE 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 924 TYR Chi-restraints excluded: chain a residue 9 SER Chi-restraints excluded: chain a residue 66 VAL Chi-restraints excluded: chain a residue 73 VAL Chi-restraints excluded: chain a residue 229 LYS Chi-restraints excluded: chain a residue 295 LEU Chi-restraints excluded: chain a residue 321 LEU Chi-restraints excluded: chain a residue 451 THR Chi-restraints excluded: chain a residue 457 VAL Chi-restraints excluded: chain a residue 544 ILE Chi-restraints excluded: chain a residue 662 THR Chi-restraints excluded: chain a residue 714 THR Chi-restraints excluded: chain a residue 728 VAL Chi-restraints excluded: chain a residue 745 ARG Chi-restraints excluded: chain a residue 792 LYS Chi-restraints excluded: chain a residue 829 THR Chi-restraints excluded: chain a residue 871 LYS Chi-restraints excluded: chain a residue 924 TYR Chi-restraints excluded: chain b residue 46 MET 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 26 MET Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 69 THR Chi-restraints excluded: chain c residue 95 ASP Chi-restraints excluded: chain c residue 170 ILE Chi-restraints excluded: chain c residue 172 GLU Chi-restraints excluded: chain c residue 182 MET Chi-restraints excluded: chain d residue 4 GLN Chi-restraints excluded: chain d residue 52 GLU Chi-restraints excluded: chain d residue 98 THR Chi-restraints excluded: chain d residue 102 GLN Chi-restraints excluded: chain d residue 123 LYS Chi-restraints excluded: chain d residue 187 GLU Chi-restraints excluded: chain d residue 189 LYS Chi-restraints excluded: chain e residue 18 ARG Chi-restraints excluded: chain e residue 30 HIS Chi-restraints excluded: chain e residue 98 THR Chi-restraints excluded: chain e residue 107 LEU Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain e residue 126 VAL Chi-restraints excluded: chain e residue 179 GLU Chi-restraints excluded: chain e residue 193 LYS Chi-restraints excluded: chain e residue 248 THR Chi-restraints excluded: chain e residue 294 MET Chi-restraints excluded: chain g residue 5 LYS Chi-restraints excluded: chain g residue 83 VAL Chi-restraints excluded: chain g residue 88 ASP Chi-restraints excluded: chain g residue 91 LYS 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 235 THR Chi-restraints excluded: chain g residue 296 ILE Chi-restraints excluded: chain g residue 300 VAL Chi-restraints excluded: chain h residue 1 TYR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 12 ASP Chi-restraints excluded: chain h residue 24 LEU Chi-restraints excluded: chain h residue 53 THR Chi-restraints excluded: chain h residue 60 VAL Chi-restraints excluded: chain h residue 65 LEU Chi-restraints excluded: chain h residue 72 LEU Chi-restraints excluded: chain h residue 75 PHE Chi-restraints excluded: chain h residue 76 ILE Chi-restraints excluded: chain h residue 88 LYS Chi-restraints excluded: chain h residue 93 VAL Chi-restraints excluded: chain h residue 101 LEU Chi-restraints excluded: chain h residue 105 CYS Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain h residue 148 LEU Chi-restraints excluded: chain i residue 34 THR Chi-restraints excluded: chain i residue 74 LYS Chi-restraints excluded: chain i residue 110 THR Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 172 MET Chi-restraints excluded: chain i residue 191 MET Chi-restraints excluded: chain i residue 245 THR Chi-restraints excluded: chain i residue 260 VAL Chi-restraints excluded: chain i residue 283 LEU Chi-restraints excluded: chain i residue 294 ASN Chi-restraints excluded: chain i residue 296 ILE Chi-restraints excluded: chain j residue 59 LYS Chi-restraints excluded: chain j residue 129 LEU Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 285 GLU Chi-restraints excluded: chain j residue 300 VAL Chi-restraints excluded: chain k residue 44 VAL Chi-restraints excluded: chain k residue 50 VAL Chi-restraints excluded: chain k residue 88 ASP Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 100 SER Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 172 MET Chi-restraints excluded: chain k residue 210 LYS Chi-restraints excluded: chain k residue 289 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 29 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain l residue 109 ASN Chi-restraints excluded: chain l residue 188 GLU Chi-restraints excluded: chain l residue 217 ASP 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 13 SER Chi-restraints excluded: chain m residue 29 SER Chi-restraints excluded: chain m residue 41 THR Chi-restraints excluded: chain m residue 42 LYS Chi-restraints excluded: chain m residue 63 GLN Chi-restraints excluded: chain m residue 80 LYS Chi-restraints excluded: chain m residue 133 ARG Chi-restraints excluded: chain m residue 212 SER Chi-restraints excluded: chain m residue 255 VAL Chi-restraints excluded: chain m residue 296 ILE Chi-restraints excluded: chain m residue 300 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 749 optimal weight: 3.9990 chunk 87 optimal weight: 0.6980 chunk 443 optimal weight: 4.9990 chunk 568 optimal weight: 0.9980 chunk 440 optimal weight: 6.9990 chunk 654 optimal weight: 0.9980 chunk 434 optimal weight: 7.9990 chunk 774 optimal weight: 0.9980 chunk 484 optimal weight: 0.9980 chunk 472 optimal weight: 0.5980 chunk 357 optimal weight: 0.0980 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 228 GLN ** D 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 72 HIS G 266 ASN ** J 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 48 GLN ** L 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 861 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 872 ASN ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 364 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 625 ASN ** a 855 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 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 92 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 55 ASN k 48 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7437 moved from start: 0.3307 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 69080 Z= 0.236 Angle : 0.595 10.395 95009 Z= 0.321 Chirality : 0.042 0.202 10886 Planarity : 0.004 0.086 11148 Dihedral : 19.588 179.698 12392 Min Nonbonded Distance : 2.080 Molprobity Statistics. All-atom Clashscore : 13.62 Ramachandran Plot: Outliers : 0.22 % Allowed : 4.27 % Favored : 95.51 % Rotamer: Outliers : 4.25 % Allowed : 24.91 % Favored : 70.84 % 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: -0.98 (0.09), residues: 7796 helix: 0.53 (0.10), residues: 2705 sheet: -1.18 (0.14), residues: 1407 loop : -1.28 (0.10), residues: 3684 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP D 104 HIS 0.006 0.001 HIS H 28 PHE 0.027 0.001 PHE l 205 TYR 0.027 0.001 TYR d 100 ARG 0.009 0.001 ARG A 898 *********************** 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 1869 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 277 poor density : 1592 time to evaluate : 5.550 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: B 3 LYS cc_start: 0.7665 (tttm) cc_final: 0.7349 (tptt) REVERT: B 35 LYS cc_start: 0.7796 (mttp) cc_final: 0.7492 (mttm) REVERT: B 46 MET cc_start: 0.8417 (ptp) cc_final: 0.8127 (ptp) REVERT: B 51 SER cc_start: 0.7881 (m) cc_final: 0.7632 (m) REVERT: B 64 GLN cc_start: 0.7832 (OUTLIER) cc_final: 0.7299 (mt0) REVERT: B 68 LYS cc_start: 0.8411 (pttp) cc_final: 0.8098 (pttt) REVERT: B 70 ASN cc_start: 0.8310 (m-40) cc_final: 0.8110 (m110) REVERT: B 79 GLU cc_start: 0.6094 (OUTLIER) cc_final: 0.5815 (mm-30) REVERT: B 133 GLU cc_start: 0.7621 (tt0) cc_final: 0.7392 (tt0) REVERT: C 42 LYS cc_start: 0.8053 (mmmm) cc_final: 0.7597 (mmtm) REVERT: C 75 ASP cc_start: 0.7436 (m-30) cc_final: 0.7073 (m-30) REVERT: C 84 ASN cc_start: 0.7314 (m-40) cc_final: 0.7047 (m110) REVERT: C 103 GLU cc_start: 0.7690 (tt0) cc_final: 0.7144 (tt0) REVERT: C 111 GLU cc_start: 0.6665 (mp0) cc_final: 0.6335 (mp0) REVERT: C 115 ASP cc_start: 0.7059 (t0) cc_final: 0.6517 (t0) REVERT: C 116 LYS cc_start: 0.7675 (mttm) cc_final: 0.7447 (mtmt) REVERT: C 190 GLU cc_start: 0.6542 (mm-30) cc_final: 0.6306 (mm-30) REVERT: D 34 ASP cc_start: 0.8252 (p0) cc_final: 0.7792 (p0) REVERT: D 88 CYS cc_start: 0.8506 (t) cc_final: 0.8132 (t) REVERT: D 96 ARG cc_start: 0.8472 (mmm160) cc_final: 0.8203 (mmm-85) REVERT: D 111 GLU cc_start: 0.8604 (mm-30) cc_final: 0.8284 (mm-30) REVERT: D 113 LYS cc_start: 0.8590 (mtpp) cc_final: 0.8265 (mtpp) REVERT: D 124 MET cc_start: 0.7534 (tpp) cc_final: 0.7306 (mtt) REVERT: D 127 ASP cc_start: 0.7595 (t70) cc_final: 0.7073 (t0) REVERT: D 176 LEU cc_start: 0.6411 (OUTLIER) cc_final: 0.6075 (mm) REVERT: D 178 LYS cc_start: 0.7666 (tptp) cc_final: 0.7211 (tptp) REVERT: D 183 GLU cc_start: 0.8537 (OUTLIER) cc_final: 0.7809 (tm-30) REVERT: D 185 GLU cc_start: 0.7746 (mm-30) cc_final: 0.7206 (mm-30) REVERT: D 191 ASP cc_start: 0.7567 (t0) cc_final: 0.7117 (t0) REVERT: D 194 SER cc_start: 0.8525 (t) cc_final: 0.8103 (t) REVERT: D 225 SER cc_start: 0.8864 (m) cc_final: 0.8236 (t) REVERT: D 260 ASP cc_start: 0.7652 (t70) cc_final: 0.7193 (t0) REVERT: E 61 MET cc_start: 0.7839 (tpp) cc_final: 0.7611 (tpp) REVERT: E 103 ASN cc_start: 0.8231 (m110) cc_final: 0.7806 (m-40) REVERT: E 111 GLU cc_start: 0.8738 (tp30) cc_final: 0.8479 (mm-30) REVERT: E 113 LYS cc_start: 0.8469 (mtpt) cc_final: 0.8050 (mtmt) REVERT: E 183 GLU cc_start: 0.7482 (tp30) cc_final: 0.6907 (tp30) REVERT: E 223 ASP cc_start: 0.8062 (t0) cc_final: 0.7819 (t0) REVERT: E 267 GLU cc_start: 0.7221 (OUTLIER) cc_final: 0.6738 (pm20) REVERT: G 15 LYS cc_start: 0.7954 (mmtm) cc_final: 0.7635 (mmtt) REVERT: G 38 MET cc_start: 0.8363 (mmm) cc_final: 0.8162 (mmm) REVERT: G 58 ASP cc_start: 0.7417 (p0) cc_final: 0.7124 (p0) REVERT: G 80 LYS cc_start: 0.8343 (mtpp) cc_final: 0.8106 (mtpp) REVERT: G 108 GLU cc_start: 0.7091 (pm20) cc_final: 0.6736 (pm20) REVERT: G 163 ASP cc_start: 0.8136 (p0) cc_final: 0.7856 (p0) REVERT: G 195 GLU cc_start: 0.7459 (mm-30) cc_final: 0.6828 (mm-30) REVERT: G 217 ASP cc_start: 0.7249 (p0) cc_final: 0.6951 (p0) REVERT: G 241 GLU cc_start: 0.7850 (tt0) cc_final: 0.7544 (tt0) REVERT: G 274 MET cc_start: 0.7083 (mtp) cc_final: 0.6632 (mtp) REVERT: H 12 ASP cc_start: 0.7153 (OUTLIER) cc_final: 0.6937 (p0) REVERT: H 75 PHE cc_start: 0.7891 (OUTLIER) cc_final: 0.7065 (p90) REVERT: H 80 LYS cc_start: 0.8598 (mtmm) cc_final: 0.8260 (mtmm) REVERT: H 150 GLU cc_start: 0.7243 (tp30) cc_final: 0.6819 (tp30) REVERT: I 30 ASP cc_start: 0.7541 (t0) cc_final: 0.7211 (t0) REVERT: I 32 ASP cc_start: 0.7383 (t0) cc_final: 0.6758 (m-30) REVERT: I 48 GLN cc_start: 0.7725 (pt0) cc_final: 0.7340 (pt0) REVERT: I 55 ASN cc_start: 0.7889 (m110) cc_final: 0.7580 (m110) REVERT: I 88 ASP cc_start: 0.8125 (m-30) cc_final: 0.7558 (m-30) REVERT: I 94 LEU cc_start: 0.7613 (tp) cc_final: 0.7340 (tt) REVERT: I 108 GLU cc_start: 0.6770 (pp20) cc_final: 0.5986 (pp20) REVERT: I 109 ASN cc_start: 0.7795 (m-40) cc_final: 0.7461 (m-40) REVERT: I 159 GLU cc_start: 0.7324 (pm20) cc_final: 0.6572 (pm20) REVERT: I 195 GLU cc_start: 0.7563 (mm-30) cc_final: 0.7224 (mm-30) REVERT: I 198 GLU cc_start: 0.7874 (OUTLIER) cc_final: 0.7531 (tm-30) REVERT: I 250 GLU cc_start: 0.7136 (mm-30) cc_final: 0.6714 (mm-30) REVERT: I 262 TYR cc_start: 0.8628 (m-80) cc_final: 0.8132 (m-80) REVERT: J 5 LYS cc_start: 0.8359 (ttpp) cc_final: 0.8067 (ttpp) REVERT: J 61 ASN cc_start: 0.8330 (OUTLIER) cc_final: 0.7982 (t0) REVERT: J 74 LYS cc_start: 0.7724 (mttm) cc_final: 0.7451 (mmtt) REVERT: J 80 LYS cc_start: 0.8469 (mtpp) cc_final: 0.8209 (mtpp) REVERT: J 93 GLU cc_start: 0.6824 (pm20) cc_final: 0.6608 (pm20) REVERT: J 140 GLU cc_start: 0.7533 (tt0) cc_final: 0.7206 (tt0) REVERT: J 146 ASN cc_start: 0.7491 (OUTLIER) cc_final: 0.7142 (p0) REVERT: J 148 GLN cc_start: 0.8251 (mm-40) cc_final: 0.7789 (tt0) REVERT: J 159 GLU cc_start: 0.7765 (pm20) cc_final: 0.7377 (pm20) REVERT: J 186 LYS cc_start: 0.8132 (mmmt) cc_final: 0.7751 (mtmt) REVERT: J 188 GLU cc_start: 0.8004 (mt-10) cc_final: 0.7718 (mt-10) REVERT: J 204 GLU cc_start: 0.7440 (mm-30) cc_final: 0.7059 (mm-30) REVERT: J 240 TYR cc_start: 0.8444 (p90) cc_final: 0.8053 (p90) REVERT: K 30 ASP cc_start: 0.7721 (p0) cc_final: 0.7215 (p0) REVERT: K 42 LYS cc_start: 0.8380 (pttt) cc_final: 0.7887 (ptmt) REVERT: K 59 LYS cc_start: 0.7600 (ptpt) cc_final: 0.7333 (ptpp) REVERT: K 63 GLN cc_start: 0.6415 (mm-40) cc_final: 0.6034 (mm-40) REVERT: K 84 LYS cc_start: 0.8096 (ttmm) cc_final: 0.7866 (ttpp) REVERT: K 88 ASP cc_start: 0.7913 (m-30) cc_final: 0.7601 (m-30) REVERT: K 127 ARG cc_start: 0.8236 (ttm170) cc_final: 0.7791 (ttm-80) REVERT: K 138 SER cc_start: 0.8373 (p) cc_final: 0.7943 (p) REVERT: K 140 GLU cc_start: 0.7374 (tt0) cc_final: 0.6945 (tt0) REVERT: K 156 LEU cc_start: 0.8163 (mp) cc_final: 0.7506 (mt) REVERT: K 159 GLU cc_start: 0.7669 (pm20) cc_final: 0.6948 (pm20) REVERT: K 172 MET cc_start: 0.7285 (ptp) cc_final: 0.6886 (ptp) REVERT: K 180 GLU cc_start: 0.6993 (mm-30) cc_final: 0.6558 (mm-30) REVERT: K 190 TYR cc_start: 0.7964 (m-80) cc_final: 0.7496 (m-80) REVERT: K 234 ARG cc_start: 0.7569 (ptt-90) cc_final: 0.7318 (ptt90) REVERT: K 279 ASN cc_start: 0.8263 (m-40) cc_final: 0.7967 (m-40) REVERT: L 30 ASP cc_start: 0.7884 (t70) cc_final: 0.7126 (t0) REVERT: L 33 ASN cc_start: 0.8343 (m-40) cc_final: 0.7800 (m-40) REVERT: L 101 ASN cc_start: 0.8315 (m-40) cc_final: 0.7638 (m-40) REVERT: L 108 GLU cc_start: 0.7398 (OUTLIER) cc_final: 0.6867 (pm20) REVERT: L 121 TYR cc_start: 0.8022 (t80) cc_final: 0.7091 (t80) REVERT: L 156 LEU cc_start: 0.8225 (mt) cc_final: 0.6987 (mm) REVERT: L 159 GLU cc_start: 0.7359 (pm20) cc_final: 0.6989 (pm20) REVERT: L 172 MET cc_start: 0.7682 (ptp) cc_final: 0.7425 (ptp) REVERT: L 188 GLU cc_start: 0.7153 (OUTLIER) cc_final: 0.6720 (pm20) REVERT: L 203 GLN cc_start: 0.8782 (mt0) cc_final: 0.8501 (mt0) REVERT: L 204 GLU cc_start: 0.7551 (mp0) cc_final: 0.7095 (mp0) REVERT: L 233 ILE cc_start: 0.8296 (mm) cc_final: 0.7970 (mt) REVERT: L 241 GLU cc_start: 0.7362 (pm20) cc_final: 0.7040 (pm20) REVERT: L 266 ASN cc_start: 0.8478 (OUTLIER) cc_final: 0.7725 (p0) REVERT: M 63 GLN cc_start: 0.6696 (OUTLIER) cc_final: 0.5815 (pm20) REVERT: M 80 LYS cc_start: 0.7892 (mmmm) cc_final: 0.7502 (mmmm) REVERT: M 99 TYR cc_start: 0.8255 (t80) cc_final: 0.7879 (t80) REVERT: M 101 ASN cc_start: 0.8241 (m-40) cc_final: 0.7930 (m110) REVERT: M 111 ASP cc_start: 0.8140 (t0) cc_final: 0.7755 (t0) REVERT: M 129 LEU cc_start: 0.7156 (OUTLIER) cc_final: 0.6901 (mt) REVERT: M 137 GLU cc_start: 0.6722 (mp0) cc_final: 0.6442 (mp0) REVERT: M 188 GLU cc_start: 0.6714 (OUTLIER) cc_final: 0.6361 (mm-30) REVERT: M 195 GLU cc_start: 0.7070 (mm-30) cc_final: 0.6619 (mm-30) REVERT: M 204 GLU cc_start: 0.7248 (mm-30) cc_final: 0.6871 (mm-30) REVERT: M 266 ASN cc_start: 0.7863 (p0) cc_final: 0.7535 (p0) REVERT: M 281 LYS cc_start: 0.7770 (ptmm) cc_final: 0.7241 (ptmm) REVERT: M 282 SER cc_start: 0.8269 (m) cc_final: 0.7784 (m) REVERT: A 46 GLN cc_start: 0.8377 (OUTLIER) cc_final: 0.7568 (tp40) REVERT: A 206 GLU cc_start: 0.7762 (tm-30) cc_final: 0.7214 (tm-30) REVERT: A 225 ASP cc_start: 0.7768 (m-30) cc_final: 0.7511 (p0) REVERT: A 241 LYS cc_start: 0.8481 (mmtm) cc_final: 0.7666 (mmtm) REVERT: A 248 LYS cc_start: 0.8682 (mppt) cc_final: 0.8055 (mppt) REVERT: A 331 LYS cc_start: 0.8702 (mmmm) cc_final: 0.8328 (mmmm) REVERT: A 416 ASP cc_start: 0.7926 (p0) cc_final: 0.7708 (p0) REVERT: A 445 VAL cc_start: 0.8171 (t) cc_final: 0.7942 (p) REVERT: A 510 ASP cc_start: 0.7669 (m-30) cc_final: 0.7304 (m-30) REVERT: A 543 THR cc_start: 0.9165 (p) cc_final: 0.8938 (p) REVERT: A 623 ASP cc_start: 0.8234 (t70) cc_final: 0.7893 (t0) REVERT: A 664 GLU cc_start: 0.7819 (pp20) cc_final: 0.7028 (tm-30) REVERT: A 711 ASP cc_start: 0.7439 (t0) cc_final: 0.6870 (t0) REVERT: A 873 GLU cc_start: 0.7486 (OUTLIER) cc_final: 0.6674 (pm20) REVERT: A 893 GLN cc_start: 0.8091 (mp10) cc_final: 0.7675 (mp10) REVERT: A 914 LEU cc_start: 0.7942 (tp) cc_final: 0.7736 (tp) REVERT: A 924 TYR cc_start: 0.8231 (OUTLIER) cc_final: 0.7889 (p90) REVERT: a 57 LYS cc_start: 0.8224 (mmmt) cc_final: 0.7940 (mmmt) REVERT: a 154 LEU cc_start: 0.8512 (OUTLIER) cc_final: 0.8122 (mp) REVERT: a 164 LYS cc_start: 0.8393 (mmmt) cc_final: 0.7803 (mmmt) REVERT: a 172 ASP cc_start: 0.7526 (p0) cc_final: 0.7215 (p0) REVERT: a 203 MET cc_start: 0.8107 (mmm) cc_final: 0.7876 (mmm) REVERT: a 206 GLU cc_start: 0.7840 (tm-30) cc_final: 0.7345 (tm-30) REVERT: a 226 GLU cc_start: 0.7758 (tt0) cc_final: 0.7350 (tt0) REVERT: a 241 LYS cc_start: 0.8572 (mmtm) cc_final: 0.8208 (mmtm) REVERT: a 247 ARG cc_start: 0.8042 (OUTLIER) cc_final: 0.7511 (mtm-85) REVERT: a 248 LYS cc_start: 0.8486 (mppt) cc_final: 0.8019 (mppt) REVERT: a 356 ASN cc_start: 0.8562 (m-40) cc_final: 0.8314 (m-40) REVERT: a 363 ASP cc_start: 0.8144 (p0) cc_final: 0.7839 (p0) REVERT: a 365 MET cc_start: 0.8631 (tmm) cc_final: 0.8428 (tmm) REVERT: a 416 ASP cc_start: 0.7780 (p0) cc_final: 0.7449 (p0) REVERT: a 422 MET cc_start: 0.8422 (tmm) cc_final: 0.7985 (ttm) REVERT: a 445 VAL cc_start: 0.8192 (t) cc_final: 0.7829 (p) REVERT: a 568 GLN cc_start: 0.8563 (OUTLIER) cc_final: 0.8203 (mp10) REVERT: a 572 LYS cc_start: 0.8950 (mmmt) cc_final: 0.8488 (mmmm) REVERT: a 623 ASP cc_start: 0.8050 (t70) cc_final: 0.7605 (t0) REVERT: a 645 VAL cc_start: 0.8294 (t) cc_final: 0.8058 (p) REVERT: a 657 ASP cc_start: 0.7267 (t0) cc_final: 0.6748 (t0) REVERT: a 662 THR cc_start: 0.8600 (OUTLIER) cc_final: 0.8285 (t) REVERT: a 693 GLU cc_start: 0.7588 (tm-30) cc_final: 0.7364 (tm-30) REVERT: a 702 LYS cc_start: 0.8949 (mttt) cc_final: 0.8628 (mttp) REVERT: a 704 ASP cc_start: 0.8458 (m-30) cc_final: 0.7848 (t0) REVERT: a 707 LYS cc_start: 0.8630 (mmtt) cc_final: 0.8362 (mmtp) REVERT: a 772 TYR cc_start: 0.8345 (m-80) cc_final: 0.7847 (m-80) REVERT: a 781 ASN cc_start: 0.8970 (t0) cc_final: 0.8543 (t0) REVERT: a 878 THR cc_start: 0.8526 (m) cc_final: 0.8085 (p) REVERT: a 879 ASP cc_start: 0.8012 (m-30) cc_final: 0.7513 (t0) REVERT: a 918 ILE cc_start: 0.8450 (tp) cc_final: 0.8222 (tp) REVERT: b 3 LYS cc_start: 0.7727 (tttp) cc_final: 0.7257 (tptm) REVERT: b 46 MET cc_start: 0.8261 (OUTLIER) cc_final: 0.8034 (mtp) REVERT: b 64 GLN cc_start: 0.7739 (OUTLIER) cc_final: 0.6848 (mp10) REVERT: b 71 MET cc_start: 0.7800 (tpp) cc_final: 0.7471 (tpp) REVERT: b 130 TYR cc_start: 0.7115 (t80) cc_final: 0.6493 (t80) REVERT: b 174 GLU cc_start: 0.7218 (mp0) cc_final: 0.6699 (mp0) REVERT: c 26 MET cc_start: 0.8325 (OUTLIER) cc_final: 0.8032 (tpp) REVERT: c 48 LYS cc_start: 0.7994 (mtmm) cc_final: 0.7280 (mtmm) REVERT: c 75 ASP cc_start: 0.7333 (m-30) cc_final: 0.7073 (m-30) REVERT: c 103 GLU cc_start: 0.7534 (tt0) cc_final: 0.6911 (tt0) REVERT: c 172 GLU cc_start: 0.6306 (OUTLIER) cc_final: 0.5742 (mm-30) REVERT: c 193 VAL cc_start: 0.8428 (m) cc_final: 0.8193 (p) REVERT: c 214 MET cc_start: 0.6644 (mmm) cc_final: 0.5726 (mmm) REVERT: c 238 LYS cc_start: 0.7962 (mtmt) cc_final: 0.7651 (mtpp) REVERT: d 4 GLN cc_start: 0.8316 (OUTLIER) cc_final: 0.7931 (tt0) REVERT: d 9 GLN cc_start: 0.8511 (mm110) cc_final: 0.8016 (mm110) REVERT: d 14 TYR cc_start: 0.7496 (m-80) cc_final: 0.7140 (m-80) REVERT: d 20 LYS cc_start: 0.8399 (ttpp) cc_final: 0.8068 (tttt) REVERT: d 34 ASP cc_start: 0.8672 (p0) cc_final: 0.8348 (p0) REVERT: d 99 LYS cc_start: 0.7890 (pttm) cc_final: 0.7289 (pttm) REVERT: d 102 GLN cc_start: 0.8015 (mp10) cc_final: 0.7790 (mp10) REVERT: d 103 ASN cc_start: 0.8393 (m-40) cc_final: 0.8172 (m-40) REVERT: d 136 PHE cc_start: 0.8697 (p90) cc_final: 0.8188 (p90) REVERT: d 178 LYS cc_start: 0.7788 (tptp) cc_final: 0.7497 (tptp) REVERT: d 182 LEU cc_start: 0.8409 (mp) cc_final: 0.8136 (mp) REVERT: d 187 GLU cc_start: 0.7549 (OUTLIER) cc_final: 0.6904 (pp20) REVERT: d 197 ASN cc_start: 0.8366 (m-40) cc_final: 0.7884 (m-40) REVERT: d 200 LYS cc_start: 0.7712 (ptpt) cc_final: 0.7141 (ptpt) REVERT: d 223 ASP cc_start: 0.8337 (p0) cc_final: 0.8028 (p0) REVERT: d 280 ASP cc_start: 0.8563 (t0) cc_final: 0.7992 (t0) REVERT: e 14 TYR cc_start: 0.7743 (m-80) cc_final: 0.7364 (m-80) REVERT: e 75 LYS cc_start: 0.4029 (tptt) cc_final: 0.3493 (tptm) REVERT: e 127 ASP cc_start: 0.7836 (m-30) cc_final: 0.7600 (t0) REVERT: e 135 ASP cc_start: 0.8615 (t0) cc_final: 0.8281 (t0) REVERT: e 153 ASP cc_start: 0.7815 (m-30) cc_final: 0.7573 (t0) REVERT: e 169 GLU cc_start: 0.7023 (mm-30) cc_final: 0.6722 (tm-30) REVERT: e 183 GLU cc_start: 0.7216 (tm-30) cc_final: 0.6724 (tp30) REVERT: e 244 ASP cc_start: 0.7537 (m-30) cc_final: 0.6941 (m-30) REVERT: e 263 MET cc_start: 0.7273 (pmm) cc_final: 0.7056 (pmm) REVERT: e 278 LYS cc_start: 0.8553 (ttmt) cc_final: 0.8116 (mtpp) REVERT: g 42 LYS cc_start: 0.8463 (pttm) cc_final: 0.8206 (pttt) REVERT: g 80 LYS cc_start: 0.7979 (mtpp) cc_final: 0.7672 (mtpp) REVERT: g 88 ASP cc_start: 0.8016 (OUTLIER) cc_final: 0.7732 (m-30) REVERT: g 140 GLU cc_start: 0.7103 (tp30) cc_final: 0.6870 (tt0) REVERT: g 156 LEU cc_start: 0.8396 (OUTLIER) cc_final: 0.8125 (mt) REVERT: g 191 MET cc_start: 0.7656 (mtm) cc_final: 0.7082 (mtm) REVERT: h 4 ILE cc_start: 0.8934 (OUTLIER) cc_final: 0.8638 (tt) REVERT: h 65 LEU cc_start: 0.8226 (OUTLIER) cc_final: 0.7766 (tp) REVERT: h 75 PHE cc_start: 0.7776 (OUTLIER) cc_final: 0.6918 (p90) REVERT: h 80 LYS cc_start: 0.8721 (mtmm) cc_final: 0.8330 (mtmm) REVERT: h 98 LYS cc_start: 0.8011 (mmmm) cc_final: 0.7693 (mmmt) REVERT: h 102 ILE cc_start: 0.8144 (mm) cc_final: 0.7836 (mm) REVERT: h 107 LYS cc_start: 0.7660 (pttt) cc_final: 0.7185 (pttt) REVERT: i 32 ASP cc_start: 0.7477 (t0) cc_final: 0.7000 (m-30) REVERT: i 58 ASP cc_start: 0.8191 (OUTLIER) cc_final: 0.7643 (p0) REVERT: i 63 GLN cc_start: 0.7227 (mm110) cc_final: 0.6928 (mm-40) REVERT: i 108 GLU cc_start: 0.6929 (pp20) cc_final: 0.6285 (pp20) REVERT: i 129 LEU cc_start: 0.7688 (OUTLIER) cc_final: 0.7348 (mt) REVERT: i 140 GLU cc_start: 0.7654 (tt0) cc_final: 0.7327 (tt0) REVERT: i 198 GLU cc_start: 0.7775 (tm-30) cc_final: 0.7333 (tm-30) REVERT: i 250 GLU cc_start: 0.7677 (mm-30) cc_final: 0.7128 (mm-30) REVERT: i 262 TYR cc_start: 0.8465 (m-80) cc_final: 0.8213 (m-80) REVERT: i 294 ASN cc_start: 0.7859 (OUTLIER) cc_final: 0.7490 (m-40) REVERT: j 56 ASP cc_start: 0.7415 (p0) cc_final: 0.7190 (p0) REVERT: j 63 GLN cc_start: 0.6600 (mm-40) cc_final: 0.6318 (mm-40) REVERT: j 80 LYS cc_start: 0.8211 (mtpp) cc_final: 0.7829 (mtpp) REVERT: j 88 ASP cc_start: 0.7842 (t0) cc_final: 0.7296 (t0) REVERT: j 140 GLU cc_start: 0.7488 (tt0) cc_final: 0.7277 (tt0) REVERT: j 198 GLU cc_start: 0.7771 (tt0) cc_final: 0.7571 (tt0) REVERT: j 260 VAL cc_start: 0.8070 (m) cc_final: 0.7773 (p) REVERT: k 5 LYS cc_start: 0.8070 (mmmm) cc_final: 0.7825 (mmmm) REVERT: k 30 ASP cc_start: 0.7566 (p0) cc_final: 0.7148 (p0) REVERT: k 31 ARG cc_start: 0.7918 (mtm180) cc_final: 0.7506 (mtm-85) REVERT: k 32 ASP cc_start: 0.7388 (p0) cc_final: 0.7168 (p0) REVERT: k 33 ASN cc_start: 0.8534 (m-40) cc_final: 0.8079 (m-40) REVERT: k 88 ASP cc_start: 0.7806 (OUTLIER) cc_final: 0.6938 (m-30) REVERT: k 91 LYS cc_start: 0.8261 (OUTLIER) cc_final: 0.7689 (ttpp) REVERT: k 138 SER cc_start: 0.8371 (p) cc_final: 0.8052 (p) REVERT: k 140 GLU cc_start: 0.7410 (tt0) cc_final: 0.7048 (tt0) REVERT: k 156 LEU cc_start: 0.8032 (mt) cc_final: 0.7234 (mm) REVERT: k 159 GLU cc_start: 0.7433 (pm20) cc_final: 0.6750 (pm20) REVERT: k 180 GLU cc_start: 0.6801 (mm-30) cc_final: 0.5682 (mm-30) REVERT: k 186 LYS cc_start: 0.8090 (mtpm) cc_final: 0.7651 (mtpm) REVERT: k 197 SER cc_start: 0.8198 (t) cc_final: 0.7692 (p) REVERT: k 207 GLU cc_start: 0.7250 (tm-30) cc_final: 0.6897 (tm-30) REVERT: k 214 GLN cc_start: 0.8341 (OUTLIER) cc_final: 0.7233 (tt0) REVERT: k 217 ASP cc_start: 0.7353 (p0) cc_final: 0.7076 (p0) REVERT: k 224 MET cc_start: 0.8487 (mtp) cc_final: 0.8173 (mtp) REVERT: k 281 LYS cc_start: 0.8272 (ttmm) cc_final: 0.8049 (ttmm) REVERT: l 9 VAL cc_start: 0.8248 (OUTLIER) cc_final: 0.7964 (p) REVERT: l 13 SER cc_start: 0.7844 (m) cc_final: 0.7199 (p) REVERT: l 30 ASP cc_start: 0.7653 (t0) cc_final: 0.7369 (t0) REVERT: l 31 ARG cc_start: 0.8278 (mmm-85) cc_final: 0.7979 (mmt90) REVERT: l 111 ASP cc_start: 0.7398 (p0) cc_final: 0.7092 (p0) REVERT: l 140 GLU cc_start: 0.7681 (tt0) cc_final: 0.7218 (tt0) REVERT: l 171 ASP cc_start: 0.7507 (t0) cc_final: 0.7214 (t0) REVERT: l 172 MET cc_start: 0.7807 (ptp) cc_final: 0.7543 (ptp) REVERT: l 203 GLN cc_start: 0.8609 (mt0) cc_final: 0.8369 (mt0) REVERT: l 204 GLU cc_start: 0.7625 (mp0) cc_final: 0.6763 (mp0) REVERT: l 214 GLN cc_start: 0.7606 (mm-40) cc_final: 0.6855 (mm-40) REVERT: l 266 ASN cc_start: 0.8559 (OUTLIER) cc_final: 0.7569 (p0) REVERT: m 55 ASN cc_start: 0.7586 (p0) cc_final: 0.6896 (p0) REVERT: m 58 ASP cc_start: 0.6455 (m-30) cc_final: 0.6224 (m-30) REVERT: m 61 ASN cc_start: 0.7676 (OUTLIER) cc_final: 0.6817 (t0) REVERT: m 63 GLN cc_start: 0.5933 (OUTLIER) cc_final: 0.4738 (pm20) REVERT: m 80 LYS cc_start: 0.7950 (mmmm) cc_final: 0.7392 (mmmm) REVERT: m 98 GLU cc_start: 0.7619 (tp30) cc_final: 0.7178 (tp30) REVERT: m 101 ASN cc_start: 0.8111 (m-40) cc_final: 0.7822 (m110) REVERT: m 133 ARG cc_start: 0.7911 (OUTLIER) cc_final: 0.7555 (mtp180) REVERT: m 137 GLU cc_start: 0.6726 (mp0) cc_final: 0.6371 (mp0) REVERT: m 140 GLU cc_start: 0.7416 (tt0) cc_final: 0.6970 (tt0) REVERT: m 188 GLU cc_start: 0.7429 (mt-10) cc_final: 0.7048 (mt-10) REVERT: m 204 GLU cc_start: 0.7252 (mm-30) cc_final: 0.7031 (mm-30) REVERT: m 221 GLN cc_start: 0.7995 (tt0) cc_final: 0.7641 (tt0) REVERT: m 245 THR cc_start: 0.8466 (t) cc_final: 0.8203 (p) REVERT: m 282 SER cc_start: 0.8056 (m) cc_final: 0.7839 (m) outliers start: 277 outliers final: 191 residues processed: 1744 average time/residue: 0.7025 time to fit residues: 2008.3980 Evaluate side-chains 1797 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 236 poor density : 1561 time to evaluate : 5.541 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 7 GLU Chi-restraints excluded: chain B residue 64 GLN Chi-restraints excluded: chain B residue 79 GLU Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 104 ILE Chi-restraints excluded: chain C residue 7 VAL Chi-restraints excluded: chain C residue 13 ASP Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain C residue 68 VAL Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 200 ASP Chi-restraints excluded: chain D residue 20 LYS Chi-restraints excluded: chain D residue 24 LYS Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 87 ILE Chi-restraints excluded: chain D residue 157 THR 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 183 GLU Chi-restraints excluded: chain D residue 252 LEU Chi-restraints excluded: chain E residue 7 THR Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain E residue 178 LYS Chi-restraints excluded: chain E residue 229 LEU Chi-restraints excluded: chain E residue 267 GLU Chi-restraints excluded: chain E residue 270 ARG Chi-restraints excluded: chain E residue 294 MET Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 34 THR Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 48 GLN Chi-restraints excluded: chain G residue 74 LYS Chi-restraints excluded: chain G residue 91 LYS Chi-restraints excluded: chain G residue 138 SER Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 226 ASP Chi-restraints excluded: chain G residue 296 ILE Chi-restraints excluded: chain G residue 300 VAL Chi-restraints excluded: chain H residue 1 TYR Chi-restraints excluded: chain H residue 12 ASP Chi-restraints excluded: chain H residue 24 LEU Chi-restraints excluded: chain H residue 36 GLU Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 65 LEU Chi-restraints excluded: chain H residue 72 LEU Chi-restraints excluded: chain H residue 75 PHE Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 146 MET Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 74 LYS 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 172 MET Chi-restraints excluded: chain I residue 198 GLU Chi-restraints excluded: chain I residue 296 ILE Chi-restraints excluded: chain J residue 61 ASN 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 19 THR Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 50 VAL Chi-restraints excluded: chain K residue 176 VAL Chi-restraints excluded: chain K residue 191 MET Chi-restraints excluded: chain K residue 202 SER Chi-restraints excluded: chain K residue 210 LYS 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 29 SER Chi-restraints excluded: chain L residue 94 LEU Chi-restraints excluded: chain L residue 100 SER Chi-restraints excluded: chain L residue 108 GLU Chi-restraints excluded: chain L residue 109 ASN Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain L residue 188 GLU Chi-restraints excluded: chain L residue 266 ASN Chi-restraints excluded: chain L residue 289 MET 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 64 THR Chi-restraints excluded: chain M residue 74 LYS Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 146 ASN Chi-restraints excluded: chain M residue 188 GLU Chi-restraints excluded: chain M residue 212 SER Chi-restraints excluded: chain M residue 300 VAL Chi-restraints excluded: chain A residue 46 GLN Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 298 ASN Chi-restraints excluded: chain A residue 408 LYS Chi-restraints excluded: chain A residue 522 VAL Chi-restraints excluded: chain A residue 636 LEU Chi-restraints excluded: chain A residue 656 LYS Chi-restraints excluded: chain A residue 714 THR Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 745 ARG Chi-restraints excluded: chain A residue 792 LYS 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 877 LEU Chi-restraints excluded: chain A residue 924 TYR Chi-restraints excluded: chain a residue 9 SER Chi-restraints excluded: chain a residue 52 VAL Chi-restraints excluded: chain a residue 66 VAL Chi-restraints excluded: chain a residue 73 VAL Chi-restraints excluded: chain a residue 154 LEU Chi-restraints excluded: chain a residue 180 LEU Chi-restraints excluded: chain a residue 229 LYS Chi-restraints excluded: chain a residue 247 ARG Chi-restraints excluded: chain a residue 295 LEU Chi-restraints excluded: chain a residue 451 THR Chi-restraints excluded: chain a residue 457 VAL Chi-restraints excluded: chain a residue 568 GLN Chi-restraints excluded: chain a residue 662 THR Chi-restraints excluded: chain a residue 728 VAL Chi-restraints excluded: chain a residue 745 ARG Chi-restraints excluded: chain a residue 792 LYS Chi-restraints excluded: chain a residue 806 LYS Chi-restraints excluded: chain a residue 829 THR Chi-restraints excluded: chain a residue 871 LYS Chi-restraints excluded: chain a residue 924 TYR Chi-restraints excluded: chain b residue 35 LYS Chi-restraints excluded: chain b residue 46 MET Chi-restraints excluded: chain b residue 64 GLN Chi-restraints excluded: chain b residue 85 GLN Chi-restraints excluded: chain b residue 93 THR Chi-restraints excluded: chain c residue 13 ASP Chi-restraints excluded: chain c residue 26 MET Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 69 THR Chi-restraints excluded: chain c residue 95 ASP Chi-restraints excluded: chain c residue 105 GLU Chi-restraints excluded: chain c residue 170 ILE Chi-restraints excluded: chain c residue 172 GLU Chi-restraints excluded: chain c residue 182 MET Chi-restraints excluded: chain d residue 4 GLN Chi-restraints excluded: chain d residue 39 THR Chi-restraints excluded: chain d residue 52 GLU Chi-restraints excluded: chain d residue 123 LYS Chi-restraints excluded: chain d residue 187 GLU Chi-restraints excluded: chain d residue 189 LYS Chi-restraints excluded: chain d residue 212 ILE Chi-restraints excluded: chain e residue 18 ARG Chi-restraints excluded: chain e residue 30 HIS Chi-restraints excluded: chain e residue 98 THR Chi-restraints excluded: chain e residue 107 LEU Chi-restraints excluded: chain e residue 114 LYS Chi-restraints excluded: chain e residue 126 VAL Chi-restraints excluded: chain e residue 248 THR 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 88 ASP Chi-restraints excluded: chain g residue 91 LYS Chi-restraints excluded: chain g residue 156 LEU Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 204 GLU Chi-restraints excluded: chain g residue 206 VAL Chi-restraints excluded: chain g residue 235 THR Chi-restraints excluded: chain g residue 287 ASP Chi-restraints excluded: chain g residue 296 ILE Chi-restraints excluded: chain g residue 300 VAL Chi-restraints excluded: chain h residue 1 TYR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 12 ASP Chi-restraints excluded: chain h residue 24 LEU Chi-restraints excluded: chain h residue 53 THR Chi-restraints excluded: chain h residue 60 VAL Chi-restraints excluded: chain h residue 65 LEU Chi-restraints excluded: chain h residue 72 LEU Chi-restraints excluded: chain h residue 75 PHE Chi-restraints excluded: chain h residue 76 ILE Chi-restraints excluded: chain h residue 88 LYS Chi-restraints excluded: chain h residue 93 VAL Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain i residue 34 THR Chi-restraints excluded: chain i residue 58 ASP Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 172 MET Chi-restraints excluded: chain i residue 191 MET Chi-restraints excluded: chain i residue 245 THR Chi-restraints excluded: chain i residue 260 VAL Chi-restraints excluded: chain i residue 283 LEU Chi-restraints excluded: chain i residue 294 ASN Chi-restraints excluded: chain i residue 296 ILE Chi-restraints excluded: chain j residue 59 LYS Chi-restraints excluded: chain j residue 129 LEU Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 285 GLU Chi-restraints excluded: chain j residue 300 VAL Chi-restraints excluded: chain k residue 44 VAL Chi-restraints excluded: chain k residue 50 VAL Chi-restraints excluded: chain k residue 88 ASP Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 100 SER Chi-restraints excluded: chain k residue 137 GLU Chi-restraints excluded: chain k residue 210 LYS Chi-restraints excluded: chain k residue 214 GLN Chi-restraints excluded: chain k residue 289 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 29 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain l residue 109 ASN 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 13 SER Chi-restraints excluded: chain m residue 29 SER Chi-restraints excluded: chain m residue 41 THR Chi-restraints excluded: chain m residue 42 LYS Chi-restraints excluded: chain m residue 61 ASN Chi-restraints excluded: chain m residue 63 GLN Chi-restraints excluded: chain m residue 133 ARG Chi-restraints excluded: chain m residue 212 SER Chi-restraints excluded: chain m residue 213 LYS Chi-restraints excluded: chain m residue 255 VAL Chi-restraints excluded: chain m residue 296 ILE Chi-restraints excluded: chain m residue 300 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 479 optimal weight: 6.9990 chunk 309 optimal weight: 0.6980 chunk 462 optimal weight: 4.9990 chunk 233 optimal weight: 0.6980 chunk 152 optimal weight: 0.0000 chunk 150 optimal weight: 0.0470 chunk 492 optimal weight: 0.0020 chunk 527 optimal weight: 1.9990 chunk 383 optimal weight: 0.5980 chunk 72 optimal weight: 3.9990 chunk 609 optimal weight: 1.9990 overall best weight: 0.2690 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 228 GLN D 58 ASN ** D 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 288 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 72 HIS ** J 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 219 ASN ** L 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 288 GLN M 231 ASN ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 861 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 364 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 855 GLN ** 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** ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 53 ASN i 55 ASN k 20 ASN k 48 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7399 moved from start: 0.3331 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 69080 Z= 0.184 Angle : 0.587 12.119 95009 Z= 0.315 Chirality : 0.041 0.211 10886 Planarity : 0.004 0.082 11148 Dihedral : 19.536 179.859 12392 Min Nonbonded Distance : 2.121 Molprobity Statistics. All-atom Clashscore : 12.95 Ramachandran Plot: Outliers : 0.19 % Allowed : 4.27 % Favored : 95.53 % Rotamer: Outliers : 4.06 % Allowed : 25.23 % Favored : 70.71 % 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: 0.66 (0.10), residues: 2715 sheet: -1.14 (0.14), residues: 1337 loop : -1.21 (0.10), residues: 3744 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP J 130 HIS 0.012 0.001 HIS e 257 PHE 0.029 0.001 PHE l 205 TYR 0.024 0.001 TYR A 772 ARG 0.007 0.001 ARG D 144 *********************** 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 1889 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 265 poor density : 1624 time to evaluate : 5.605 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: B 3 LYS cc_start: 0.7625 (tttm) cc_final: 0.7311 (tptt) REVERT: B 23 TYR cc_start: 0.8320 (m-80) cc_final: 0.7634 (m-80) REVERT: B 35 LYS cc_start: 0.7753 (mttp) cc_final: 0.7471 (mttm) REVERT: B 51 SER cc_start: 0.7798 (m) cc_final: 0.7558 (m) REVERT: B 64 GLN cc_start: 0.7797 (OUTLIER) cc_final: 0.7222 (mt0) REVERT: B 70 ASN cc_start: 0.8368 (m-40) cc_final: 0.8168 (m110) REVERT: B 85 GLN cc_start: 0.7338 (OUTLIER) cc_final: 0.6941 (mt0) REVERT: B 133 GLU cc_start: 0.7567 (tt0) cc_final: 0.7344 (tt0) REVERT: C 42 LYS cc_start: 0.8001 (mmmm) cc_final: 0.7543 (mmtm) REVERT: C 75 ASP cc_start: 0.7388 (m-30) cc_final: 0.7042 (m-30) REVERT: C 84 ASN cc_start: 0.7363 (m-40) cc_final: 0.7092 (m110) REVERT: C 111 GLU cc_start: 0.6638 (mp0) cc_final: 0.6345 (mp0) REVERT: C 115 ASP cc_start: 0.7049 (t0) cc_final: 0.6498 (t0) REVERT: C 163 ASP cc_start: 0.8426 (t0) cc_final: 0.8212 (t0) REVERT: C 172 GLU cc_start: 0.6683 (OUTLIER) cc_final: 0.6293 (tm-30) REVERT: C 173 ASP cc_start: 0.7056 (p0) cc_final: 0.6776 (p0) REVERT: C 178 LYS cc_start: 0.8192 (mmmt) cc_final: 0.7948 (mmmt) REVERT: C 190 GLU cc_start: 0.6438 (mm-30) cc_final: 0.6167 (mm-30) REVERT: D 34 ASP cc_start: 0.8215 (p0) cc_final: 0.7734 (p0) REVERT: D 88 CYS cc_start: 0.8460 (t) cc_final: 0.8027 (t) REVERT: D 96 ARG cc_start: 0.8456 (mmm160) cc_final: 0.8176 (mmm-85) REVERT: D 111 GLU cc_start: 0.8662 (mm-30) cc_final: 0.8319 (mm-30) REVERT: D 113 LYS cc_start: 0.8600 (mtpp) cc_final: 0.8260 (mtpp) REVERT: D 127 ASP cc_start: 0.7594 (t70) cc_final: 0.7080 (t0) REVERT: D 176 LEU cc_start: 0.6433 (OUTLIER) cc_final: 0.6096 (mm) REVERT: D 178 LYS cc_start: 0.7667 (tptp) cc_final: 0.7225 (tptp) REVERT: D 183 GLU cc_start: 0.8518 (OUTLIER) cc_final: 0.7828 (tm-30) REVERT: D 185 GLU cc_start: 0.7651 (mm-30) cc_final: 0.7149 (mm-30) REVERT: D 191 ASP cc_start: 0.7534 (t0) cc_final: 0.7132 (t0) REVERT: D 194 SER cc_start: 0.8529 (t) cc_final: 0.8107 (t) REVERT: D 225 SER cc_start: 0.8870 (m) cc_final: 0.8251 (t) REVERT: D 280 ASP cc_start: 0.8441 (t0) cc_final: 0.7725 (t0) REVERT: E 32 HIS cc_start: 0.8390 (m-70) cc_final: 0.8062 (m-70) REVERT: E 61 MET cc_start: 0.7798 (tpp) cc_final: 0.7587 (tpp) REVERT: E 80 ASP cc_start: 0.7892 (t0) cc_final: 0.7668 (t0) REVERT: E 103 ASN cc_start: 0.8150 (m110) cc_final: 0.7729 (m-40) REVERT: E 111 GLU cc_start: 0.8692 (tp30) cc_final: 0.8441 (mm-30) REVERT: E 183 GLU cc_start: 0.7410 (tp30) cc_final: 0.6828 (tp30) REVERT: E 267 GLU cc_start: 0.7184 (OUTLIER) cc_final: 0.6701 (pm20) REVERT: G 15 LYS cc_start: 0.7827 (mmtm) cc_final: 0.7496 (mmtt) REVERT: G 58 ASP cc_start: 0.7313 (p0) cc_final: 0.7048 (p0) REVERT: G 80 LYS cc_start: 0.8288 (mtpp) cc_final: 0.8061 (mtpp) REVERT: G 101 ASN cc_start: 0.8088 (m-40) cc_final: 0.7673 (m-40) REVERT: G 108 GLU cc_start: 0.6995 (pm20) cc_final: 0.6653 (pm20) REVERT: G 163 ASP cc_start: 0.8059 (p0) cc_final: 0.7779 (p0) REVERT: G 195 GLU cc_start: 0.7410 (mm-30) cc_final: 0.6814 (mm-30) REVERT: G 217 ASP cc_start: 0.7121 (p0) cc_final: 0.6834 (p0) REVERT: G 241 GLU cc_start: 0.7828 (tt0) cc_final: 0.7509 (tt0) REVERT: G 274 MET cc_start: 0.7097 (mtp) cc_final: 0.6655 (mtp) REVERT: H 22 LYS cc_start: 0.7944 (mmmm) cc_final: 0.7603 (mmmm) REVERT: H 75 PHE cc_start: 0.7765 (OUTLIER) cc_final: 0.7058 (p90) REVERT: H 80 LYS cc_start: 0.8579 (mtmm) cc_final: 0.8256 (mtmm) REVERT: H 150 GLU cc_start: 0.7244 (tp30) cc_final: 0.6824 (tp30) REVERT: I 30 ASP cc_start: 0.7416 (t0) cc_final: 0.7068 (t0) REVERT: I 32 ASP cc_start: 0.7250 (t0) cc_final: 0.6733 (m-30) REVERT: I 48 GLN cc_start: 0.7601 (pt0) cc_final: 0.7245 (pt0) REVERT: I 55 ASN cc_start: 0.7896 (m110) cc_final: 0.7585 (m110) REVERT: I 88 ASP cc_start: 0.8089 (m-30) cc_final: 0.7526 (m-30) REVERT: I 94 LEU cc_start: 0.7485 (tp) cc_final: 0.7216 (tt) REVERT: I 108 GLU cc_start: 0.6700 (pp20) cc_final: 0.5922 (pp20) REVERT: I 109 ASN cc_start: 0.7943 (m-40) cc_final: 0.7631 (m-40) REVERT: I 140 GLU cc_start: 0.7888 (tt0) cc_final: 0.7636 (tt0) REVERT: I 159 GLU cc_start: 0.7298 (pm20) cc_final: 0.6519 (pm20) REVERT: I 195 GLU cc_start: 0.7473 (mm-30) cc_final: 0.7130 (mm-30) REVERT: I 198 GLU cc_start: 0.7848 (tm-30) cc_final: 0.7490 (tm-30) REVERT: I 250 GLU cc_start: 0.7149 (mm-30) cc_final: 0.6710 (mm-30) REVERT: I 262 TYR cc_start: 0.8585 (m-80) cc_final: 0.8071 (m-80) REVERT: J 5 LYS cc_start: 0.8343 (ttpp) cc_final: 0.8008 (ttpp) REVERT: J 61 ASN cc_start: 0.8242 (OUTLIER) cc_final: 0.7976 (t0) REVERT: J 74 LYS cc_start: 0.7787 (mttm) cc_final: 0.7485 (mmtt) REVERT: J 80 LYS cc_start: 0.8416 (mtpp) cc_final: 0.8197 (mtpp) REVERT: J 140 GLU cc_start: 0.7467 (tt0) cc_final: 0.7204 (tt0) REVERT: J 146 ASN cc_start: 0.7493 (OUTLIER) cc_final: 0.7281 (p0) REVERT: J 148 GLN cc_start: 0.8247 (mm-40) cc_final: 0.7873 (tt0) REVERT: J 159 GLU cc_start: 0.7685 (pm20) cc_final: 0.7295 (pm20) REVERT: J 186 LYS cc_start: 0.8111 (mmmt) cc_final: 0.7677 (mtmt) REVERT: J 188 GLU cc_start: 0.7957 (mt-10) cc_final: 0.7669 (mt-10) REVERT: J 204 GLU cc_start: 0.7389 (mm-30) cc_final: 0.7019 (mm-30) REVERT: J 240 TYR cc_start: 0.8443 (p90) cc_final: 0.7975 (p90) REVERT: J 285 GLU cc_start: 0.7594 (tp30) cc_final: 0.7228 (mm-30) REVERT: K 30 ASP cc_start: 0.7556 (p0) cc_final: 0.7059 (p0) REVERT: K 33 ASN cc_start: 0.8146 (m-40) cc_final: 0.7876 (m110) REVERT: K 42 LYS cc_start: 0.8385 (pttt) cc_final: 0.8061 (pttt) REVERT: K 59 LYS cc_start: 0.7610 (ptpt) cc_final: 0.7335 (ptpp) REVERT: K 63 GLN cc_start: 0.6285 (mm-40) cc_final: 0.5954 (mm-40) REVERT: K 84 LYS cc_start: 0.8058 (ttmm) cc_final: 0.7825 (ttpp) REVERT: K 138 SER cc_start: 0.8388 (p) cc_final: 0.7945 (p) REVERT: K 140 GLU cc_start: 0.7347 (tt0) cc_final: 0.6948 (tt0) REVERT: K 156 LEU cc_start: 0.8203 (mp) cc_final: 0.7546 (mm) REVERT: K 159 GLU cc_start: 0.7673 (pm20) cc_final: 0.6912 (pm20) REVERT: K 172 MET cc_start: 0.7176 (ptp) cc_final: 0.6782 (ptp) REVERT: K 180 GLU cc_start: 0.6939 (mm-30) cc_final: 0.6559 (mm-30) REVERT: K 190 TYR cc_start: 0.7870 (m-80) cc_final: 0.7429 (m-80) REVERT: K 214 GLN cc_start: 0.8245 (OUTLIER) cc_final: 0.7905 (tt0) REVERT: K 279 ASN cc_start: 0.8260 (m-40) cc_final: 0.7939 (m-40) REVERT: L 30 ASP cc_start: 0.7679 (t70) cc_final: 0.7034 (t0) REVERT: L 33 ASN cc_start: 0.8344 (m-40) cc_final: 0.7817 (m-40) REVERT: L 101 ASN cc_start: 0.8231 (m-40) cc_final: 0.7577 (m-40) REVERT: L 108 GLU cc_start: 0.7406 (OUTLIER) cc_final: 0.6874 (pm20) REVERT: L 110 THR cc_start: 0.7799 (m) cc_final: 0.7572 (m) REVERT: L 156 LEU cc_start: 0.8222 (mt) cc_final: 0.7516 (mm) REVERT: L 168 GLU cc_start: 0.7537 (tp30) cc_final: 0.7159 (tp30) REVERT: L 203 GLN cc_start: 0.8738 (mt0) cc_final: 0.8411 (mt0) REVERT: L 204 GLU cc_start: 0.7503 (mp0) cc_final: 0.7107 (mp0) REVERT: L 266 ASN cc_start: 0.8424 (OUTLIER) cc_final: 0.7664 (p0) REVERT: M 63 GLN cc_start: 0.6558 (OUTLIER) cc_final: 0.5798 (pm20) REVERT: M 80 LYS cc_start: 0.7761 (mmmm) cc_final: 0.7122 (mttm) REVERT: M 99 TYR cc_start: 0.8258 (t80) cc_final: 0.7697 (t80) REVERT: M 101 ASN cc_start: 0.8260 (m-40) cc_final: 0.7946 (m110) REVERT: M 129 LEU cc_start: 0.7130 (OUTLIER) cc_final: 0.6878 (mt) REVERT: M 140 GLU cc_start: 0.7462 (tt0) cc_final: 0.6981 (tt0) REVERT: M 195 GLU cc_start: 0.7010 (mm-30) cc_final: 0.6563 (mm-30) REVERT: M 204 GLU cc_start: 0.7235 (mm-30) cc_final: 0.6840 (mm-30) REVERT: M 266 ASN cc_start: 0.7819 (p0) cc_final: 0.7533 (p0) REVERT: M 281 LYS cc_start: 0.7711 (ptmm) cc_final: 0.7215 (ptmm) REVERT: A 46 GLN cc_start: 0.8342 (OUTLIER) cc_final: 0.7580 (tp40) REVERT: A 206 GLU cc_start: 0.7738 (tm-30) cc_final: 0.7213 (tm-30) REVERT: A 241 LYS cc_start: 0.8478 (mmtm) cc_final: 0.7776 (mmtm) REVERT: A 248 LYS cc_start: 0.8619 (mppt) cc_final: 0.8021 (mppt) REVERT: A 331 LYS cc_start: 0.8714 (mmmm) cc_final: 0.8329 (mmmm) REVERT: A 416 ASP cc_start: 0.7915 (p0) cc_final: 0.7712 (p0) REVERT: A 445 VAL cc_start: 0.8091 (t) cc_final: 0.7815 (p) REVERT: A 491 LYS cc_start: 0.7360 (tptp) cc_final: 0.7125 (tppt) REVERT: A 623 ASP cc_start: 0.8217 (t70) cc_final: 0.7850 (t0) REVERT: A 664 GLU cc_start: 0.7778 (pp20) cc_final: 0.7023 (tm-30) REVERT: A 711 ASP cc_start: 0.7370 (t0) cc_final: 0.6944 (t0) REVERT: A 772 TYR cc_start: 0.8294 (m-80) cc_final: 0.8049 (m-10) REVERT: A 873 GLU cc_start: 0.7328 (OUTLIER) cc_final: 0.6728 (pm20) REVERT: A 893 GLN cc_start: 0.8058 (mp10) cc_final: 0.7622 (mp10) REVERT: A 916 LYS cc_start: 0.7686 (mmtm) cc_final: 0.7373 (mppt) REVERT: A 927 TYR cc_start: 0.7900 (p90) cc_final: 0.7675 (p90) REVERT: a 154 LEU cc_start: 0.8478 (OUTLIER) cc_final: 0.8088 (mp) REVERT: a 164 LYS cc_start: 0.8386 (mmmt) cc_final: 0.7794 (mmmt) REVERT: a 172 ASP cc_start: 0.7531 (p0) cc_final: 0.7178 (p0) REVERT: a 203 MET cc_start: 0.8112 (mmm) cc_final: 0.7841 (mmm) REVERT: a 206 GLU cc_start: 0.7849 (tm-30) cc_final: 0.7359 (tm-30) REVERT: a 226 GLU cc_start: 0.7742 (tt0) cc_final: 0.7329 (tt0) REVERT: a 241 LYS cc_start: 0.8590 (mmtm) cc_final: 0.8181 (mmtm) REVERT: a 247 ARG cc_start: 0.8004 (OUTLIER) cc_final: 0.7445 (mtm-85) REVERT: a 248 LYS cc_start: 0.8447 (mppt) cc_final: 0.7966 (mppt) REVERT: a 363 ASP cc_start: 0.8107 (p0) cc_final: 0.7804 (p0) REVERT: a 365 MET cc_start: 0.8615 (tmm) cc_final: 0.8405 (tmm) REVERT: a 416 ASP cc_start: 0.7741 (p0) cc_final: 0.7398 (p0) REVERT: a 422 MET cc_start: 0.8400 (tmm) cc_final: 0.8003 (ttm) REVERT: a 568 GLN cc_start: 0.8559 (OUTLIER) cc_final: 0.8215 (mp10) REVERT: a 572 LYS cc_start: 0.8945 (mmmt) cc_final: 0.8472 (mmmm) REVERT: a 622 GLN cc_start: 0.7886 (mm-40) cc_final: 0.7205 (mm-40) REVERT: a 623 ASP cc_start: 0.8060 (t70) cc_final: 0.7667 (t0) REVERT: a 645 VAL cc_start: 0.8292 (t) cc_final: 0.8068 (p) REVERT: a 657 ASP cc_start: 0.7287 (t0) cc_final: 0.6764 (t0) REVERT: a 693 GLU cc_start: 0.7553 (tm-30) cc_final: 0.7345 (tm-30) REVERT: a 702 LYS cc_start: 0.8932 (mttt) cc_final: 0.8596 (mttp) REVERT: a 704 ASP cc_start: 0.8415 (m-30) cc_final: 0.8070 (t0) REVERT: a 711 ASP cc_start: 0.7677 (t0) cc_final: 0.7285 (t0) REVERT: a 781 ASN cc_start: 0.8941 (t0) cc_final: 0.8540 (t0) REVERT: a 878 THR cc_start: 0.8466 (m) cc_final: 0.8045 (p) REVERT: a 879 ASP cc_start: 0.7987 (m-30) cc_final: 0.7492 (t0) REVERT: a 893 GLN cc_start: 0.8390 (mm-40) cc_final: 0.8130 (mp10) REVERT: b 3 LYS cc_start: 0.7648 (tttp) cc_final: 0.7242 (tptm) REVERT: b 46 MET cc_start: 0.8254 (OUTLIER) cc_final: 0.7781 (mtm) REVERT: b 71 MET cc_start: 0.7786 (tpp) cc_final: 0.7465 (tpp) REVERT: b 130 TYR cc_start: 0.6949 (t80) cc_final: 0.6382 (t80) REVERT: b 174 GLU cc_start: 0.7272 (mp0) cc_final: 0.6790 (mp0) REVERT: c 26 MET cc_start: 0.8294 (OUTLIER) cc_final: 0.7995 (tpp) REVERT: c 48 LYS cc_start: 0.7755 (mtmm) cc_final: 0.7043 (mtmm) REVERT: c 60 ARG cc_start: 0.7919 (OUTLIER) cc_final: 0.6652 (mtt180) REVERT: c 75 ASP cc_start: 0.7289 (m-30) cc_final: 0.7024 (m-30) REVERT: c 103 GLU cc_start: 0.7536 (tt0) cc_final: 0.6682 (tt0) REVERT: c 167 GLU cc_start: 0.6777 (OUTLIER) cc_final: 0.6484 (mp0) REVERT: c 172 GLU cc_start: 0.6281 (OUTLIER) cc_final: 0.5767 (mm-30) REVERT: c 214 MET cc_start: 0.6568 (mmm) cc_final: 0.5932 (mmm) REVERT: c 238 LYS cc_start: 0.7931 (mtmt) cc_final: 0.7630 (mtpp) REVERT: d 4 GLN cc_start: 0.8280 (OUTLIER) cc_final: 0.7878 (tt0) REVERT: d 9 GLN cc_start: 0.8486 (mm110) cc_final: 0.7996 (mm110) REVERT: d 14 TYR cc_start: 0.7325 (m-80) cc_final: 0.7050 (m-80) REVERT: d 20 LYS cc_start: 0.8396 (ttpp) cc_final: 0.8057 (tttt) REVERT: d 34 ASP cc_start: 0.8625 (p0) cc_final: 0.8379 (p0) REVERT: d 99 LYS cc_start: 0.7306 (pttm) cc_final: 0.6938 (pttm) REVERT: d 103 ASN cc_start: 0.8324 (m-40) cc_final: 0.8066 (m-40) REVERT: d 136 PHE cc_start: 0.8623 (p90) cc_final: 0.8213 (p90) REVERT: d 178 LYS cc_start: 0.7852 (tptp) cc_final: 0.7642 (tptp) REVERT: d 182 LEU cc_start: 0.8464 (mp) cc_final: 0.8168 (mp) REVERT: d 187 GLU cc_start: 0.7526 (OUTLIER) cc_final: 0.6890 (pp20) REVERT: d 197 ASN cc_start: 0.8364 (m-40) cc_final: 0.7862 (m-40) REVERT: d 200 LYS cc_start: 0.7763 (ptpt) cc_final: 0.7177 (ptpt) REVERT: d 223 ASP cc_start: 0.8312 (p0) cc_final: 0.7991 (p0) REVERT: d 280 ASP cc_start: 0.8542 (t0) cc_final: 0.7940 (t0) REVERT: e 14 TYR cc_start: 0.7689 (m-80) cc_final: 0.7288 (m-80) REVERT: e 18 ARG cc_start: 0.0624 (OUTLIER) cc_final: -0.0851 (mmm160) REVERT: e 63 MET cc_start: 0.7966 (ttm) cc_final: 0.7718 (ttp) REVERT: e 120 GLU cc_start: 0.7852 (tp30) cc_final: 0.7303 (tp30) REVERT: e 124 MET cc_start: 0.7788 (ptp) cc_final: 0.7549 (ptp) REVERT: e 127 ASP cc_start: 0.7801 (m-30) cc_final: 0.7557 (m-30) REVERT: e 135 ASP cc_start: 0.8569 (t0) cc_final: 0.8252 (t0) REVERT: e 153 ASP cc_start: 0.7795 (m-30) cc_final: 0.7539 (t0) REVERT: e 169 GLU cc_start: 0.7034 (mm-30) cc_final: 0.6720 (tm-30) REVERT: e 183 GLU cc_start: 0.7255 (tm-30) cc_final: 0.6839 (tp30) REVERT: e 244 ASP cc_start: 0.7532 (m-30) cc_final: 0.6876 (m-30) REVERT: e 278 LYS cc_start: 0.8504 (ttmt) cc_final: 0.8288 (ttmt) REVERT: g 42 LYS cc_start: 0.8387 (pttm) cc_final: 0.8157 (pttt) REVERT: g 64 THR cc_start: 0.8475 (m) cc_final: 0.8151 (t) REVERT: g 80 LYS cc_start: 0.7960 (mtpp) cc_final: 0.7705 (mtpp) REVERT: g 84 LYS cc_start: 0.8036 (tppp) cc_final: 0.7432 (tttp) REVERT: g 88 ASP cc_start: 0.7947 (OUTLIER) cc_final: 0.7673 (m-30) REVERT: g 140 GLU cc_start: 0.7144 (tp30) cc_final: 0.6882 (tt0) REVERT: g 156 LEU cc_start: 0.8387 (mp) cc_final: 0.8109 (mt) REVERT: g 172 MET cc_start: 0.6952 (ptp) cc_final: 0.6643 (ptt) REVERT: g 191 MET cc_start: 0.7696 (mtm) cc_final: 0.7178 (mtm) REVERT: g 257 ARG cc_start: 0.7211 (mtt-85) cc_final: 0.6762 (mtt-85) REVERT: h 4 ILE cc_start: 0.8927 (OUTLIER) cc_final: 0.8683 (tt) REVERT: h 58 THR cc_start: 0.8533 (p) cc_final: 0.8168 (t) REVERT: h 65 LEU cc_start: 0.8148 (OUTLIER) cc_final: 0.7874 (tp) REVERT: h 75 PHE cc_start: 0.7651 (OUTLIER) cc_final: 0.6776 (p90) REVERT: h 80 LYS cc_start: 0.8678 (mtmm) cc_final: 0.8270 (mtmm) REVERT: h 150 GLU cc_start: 0.6929 (tp30) cc_final: 0.6659 (tp30) REVERT: i 32 ASP cc_start: 0.7454 (t0) cc_final: 0.6967 (m-30) REVERT: i 63 GLN cc_start: 0.7161 (mm110) cc_final: 0.6938 (mm-40) REVERT: i 108 GLU cc_start: 0.6872 (pp20) cc_final: 0.6233 (pp20) REVERT: i 129 LEU cc_start: 0.7624 (OUTLIER) cc_final: 0.7275 (mt) REVERT: i 140 GLU cc_start: 0.7619 (tt0) cc_final: 0.7329 (tt0) REVERT: i 198 GLU cc_start: 0.7739 (tm-30) cc_final: 0.7254 (tm-30) REVERT: i 250 GLU cc_start: 0.7748 (mm-30) cc_final: 0.7182 (mm-30) REVERT: i 294 ASN cc_start: 0.7855 (OUTLIER) cc_final: 0.7499 (m-40) REVERT: j 63 GLN cc_start: 0.6519 (mm-40) cc_final: 0.6287 (mm-40) REVERT: j 88 ASP cc_start: 0.7811 (t0) cc_final: 0.7246 (t0) REVERT: j 111 ASP cc_start: 0.8228 (t0) cc_final: 0.7649 (t0) REVERT: j 140 GLU cc_start: 0.7485 (tt0) cc_final: 0.7267 (tt0) REVERT: j 260 VAL cc_start: 0.7975 (m) cc_final: 0.7718 (p) REVERT: j 262 TYR cc_start: 0.8443 (m-10) cc_final: 0.7601 (m-80) REVERT: j 275 ASP cc_start: 0.7960 (m-30) cc_final: 0.7162 (m-30) REVERT: j 288 GLN cc_start: 0.7592 (mt0) cc_final: 0.7324 (mt0) REVERT: k 5 LYS cc_start: 0.8072 (mmmm) cc_final: 0.7787 (mmmm) REVERT: k 30 ASP cc_start: 0.7464 (p0) cc_final: 0.7141 (p0) REVERT: k 31 ARG cc_start: 0.7854 (mtm180) cc_final: 0.7431 (mtm-85) REVERT: k 32 ASP cc_start: 0.7348 (p0) cc_final: 0.7121 (p0) REVERT: k 33 ASN cc_start: 0.8511 (m-40) cc_final: 0.8062 (m-40) REVERT: k 88 ASP cc_start: 0.7781 (OUTLIER) cc_final: 0.6959 (m-30) REVERT: k 91 LYS cc_start: 0.8269 (OUTLIER) cc_final: 0.7662 (ttpp) REVERT: k 99 TYR cc_start: 0.7630 (t80) cc_final: 0.7059 (t80) REVERT: k 138 SER cc_start: 0.8360 (p) cc_final: 0.8051 (p) REVERT: k 140 GLU cc_start: 0.7423 (tt0) cc_final: 0.7076 (tt0) REVERT: k 156 LEU cc_start: 0.8037 (mt) cc_final: 0.7575 (mm) REVERT: k 159 GLU cc_start: 0.7350 (pm20) cc_final: 0.7020 (pm20) REVERT: k 180 GLU cc_start: 0.6875 (mm-30) cc_final: 0.5842 (mm-30) REVERT: k 186 LYS cc_start: 0.8061 (mtpm) cc_final: 0.7640 (mtpm) REVERT: k 197 SER cc_start: 0.8177 (t) cc_final: 0.7698 (p) REVERT: k 207 GLU cc_start: 0.7251 (tm-30) cc_final: 0.6837 (tm-30) REVERT: k 214 GLN cc_start: 0.8419 (OUTLIER) cc_final: 0.7594 (tt0) REVERT: k 224 MET cc_start: 0.8447 (mtp) cc_final: 0.8150 (mtp) REVERT: k 281 LYS cc_start: 0.8224 (ttmm) cc_final: 0.7998 (ttmm) REVERT: l 9 VAL cc_start: 0.8173 (OUTLIER) cc_final: 0.7794 (p) REVERT: l 30 ASP cc_start: 0.7617 (t0) cc_final: 0.7373 (t0) REVERT: l 31 ARG cc_start: 0.8208 (mmm-85) cc_final: 0.7935 (mmt90) REVERT: l 111 ASP cc_start: 0.7421 (p0) cc_final: 0.7097 (p0) REVERT: l 140 GLU cc_start: 0.7720 (tt0) cc_final: 0.7201 (tt0) REVERT: l 171 ASP cc_start: 0.7577 (t0) cc_final: 0.7269 (t0) REVERT: l 172 MET cc_start: 0.7725 (ptp) cc_final: 0.7452 (ptp) REVERT: l 203 GLN cc_start: 0.8539 (mt0) cc_final: 0.8314 (mt0) REVERT: l 204 GLU cc_start: 0.7598 (mp0) cc_final: 0.6716 (mp0) REVERT: l 214 GLN cc_start: 0.7524 (mm-40) cc_final: 0.6760 (mm-40) REVERT: l 266 ASN cc_start: 0.8608 (OUTLIER) cc_final: 0.7732 (p0) REVERT: m 55 ASN cc_start: 0.7619 (p0) cc_final: 0.6965 (p0) REVERT: m 58 ASP cc_start: 0.6369 (m-30) cc_final: 0.6109 (m-30) REVERT: m 80 LYS cc_start: 0.7834 (mmmm) cc_final: 0.7322 (mmmm) REVERT: m 98 GLU cc_start: 0.7599 (tp30) cc_final: 0.7171 (tp30) REVERT: m 101 ASN cc_start: 0.8116 (m-40) cc_final: 0.7861 (m110) REVERT: m 137 GLU cc_start: 0.6617 (mp0) cc_final: 0.6270 (mp0) REVERT: m 140 GLU cc_start: 0.7404 (tt0) cc_final: 0.6970 (tt0) REVERT: m 188 GLU cc_start: 0.7434 (mt-10) cc_final: 0.7045 (mt-10) REVERT: m 204 GLU cc_start: 0.7181 (mm-30) cc_final: 0.6972 (mm-30) REVERT: m 221 GLN cc_start: 0.8054 (tt0) cc_final: 0.7661 (tt0) REVERT: m 245 THR cc_start: 0.8482 (t) cc_final: 0.8195 (p) REVERT: m 282 SER cc_start: 0.8000 (m) cc_final: 0.7778 (m) outliers start: 265 outliers final: 175 residues processed: 1768 average time/residue: 0.6993 time to fit residues: 2026.2909 Evaluate side-chains 1778 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 213 poor density : 1565 time to evaluate : 6.127 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 64 GLN Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 85 GLN Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 104 ILE Chi-restraints excluded: chain C residue 13 ASP Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain D residue 20 LYS Chi-restraints excluded: chain D residue 24 LYS Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 87 ILE 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 183 GLU Chi-restraints excluded: chain D residue 252 LEU Chi-restraints excluded: chain E residue 7 THR Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain E residue 229 LEU Chi-restraints excluded: chain E residue 248 THR Chi-restraints excluded: chain E residue 267 GLU Chi-restraints excluded: chain E residue 270 ARG Chi-restraints excluded: chain E residue 294 MET Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 34 THR Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 74 LYS Chi-restraints excluded: chain G residue 138 SER Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 226 ASP Chi-restraints excluded: chain G residue 296 ILE Chi-restraints excluded: chain G residue 300 VAL Chi-restraints excluded: chain H residue 1 TYR Chi-restraints excluded: chain H residue 24 LEU Chi-restraints excluded: chain H residue 36 GLU Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 65 LEU Chi-restraints excluded: chain H residue 72 LEU Chi-restraints excluded: chain H residue 75 PHE Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 129 LYS Chi-restraints excluded: chain H residue 146 MET Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 74 LYS Chi-restraints excluded: chain I residue 129 LEU Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain I residue 164 VAL Chi-restraints excluded: chain I residue 172 MET Chi-restraints excluded: chain I residue 296 ILE Chi-restraints excluded: chain J residue 61 ASN 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 19 THR Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 50 VAL Chi-restraints excluded: chain K residue 132 ASN Chi-restraints excluded: chain K residue 176 VAL 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 K residue 300 VAL Chi-restraints excluded: chain L residue 9 VAL Chi-restraints excluded: chain L residue 15 LYS Chi-restraints excluded: chain L residue 100 SER Chi-restraints excluded: chain L residue 108 GLU Chi-restraints excluded: chain L residue 109 ASN Chi-restraints excluded: chain L residue 144 THR Chi-restraints excluded: chain L residue 145 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 63 GLN Chi-restraints excluded: chain M residue 64 THR Chi-restraints excluded: chain M residue 74 LYS Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 300 VAL Chi-restraints excluded: chain A residue 46 GLN Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 298 ASN Chi-restraints excluded: chain A residue 408 LYS Chi-restraints excluded: chain A residue 522 VAL Chi-restraints excluded: chain A residue 636 LEU Chi-restraints excluded: chain A residue 714 THR 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 9 SER Chi-restraints excluded: chain a residue 52 VAL Chi-restraints excluded: chain a residue 73 VAL Chi-restraints excluded: chain a residue 154 LEU Chi-restraints excluded: chain a residue 247 ARG Chi-restraints excluded: chain a residue 378 THR Chi-restraints excluded: chain a residue 397 LEU Chi-restraints excluded: chain a residue 451 THR Chi-restraints excluded: chain a residue 457 VAL Chi-restraints excluded: chain a residue 568 GLN Chi-restraints excluded: chain a residue 728 VAL Chi-restraints excluded: chain a residue 745 ARG Chi-restraints excluded: chain a residue 792 LYS Chi-restraints excluded: chain a residue 802 LEU Chi-restraints excluded: chain a residue 871 LYS Chi-restraints excluded: chain a residue 924 TYR Chi-restraints excluded: chain b residue 7 GLU Chi-restraints excluded: chain b residue 35 LYS Chi-restraints excluded: chain b residue 46 MET Chi-restraints excluded: chain b residue 64 GLN Chi-restraints excluded: chain b residue 85 GLN Chi-restraints excluded: chain b residue 93 THR Chi-restraints excluded: chain c residue 13 ASP Chi-restraints excluded: chain c residue 26 MET Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 60 ARG Chi-restraints excluded: chain c residue 69 THR Chi-restraints excluded: chain c residue 95 ASP Chi-restraints excluded: chain c residue 167 GLU Chi-restraints excluded: chain c residue 170 ILE Chi-restraints excluded: chain c residue 172 GLU Chi-restraints excluded: chain c residue 182 MET Chi-restraints excluded: chain d residue 4 GLN Chi-restraints excluded: chain d residue 39 THR Chi-restraints excluded: chain d residue 52 GLU Chi-restraints excluded: chain d residue 123 LYS Chi-restraints excluded: chain d residue 179 GLU Chi-restraints excluded: chain d residue 187 GLU Chi-restraints excluded: chain d residue 189 LYS Chi-restraints excluded: chain d residue 212 ILE Chi-restraints excluded: chain e residue 18 ARG Chi-restraints excluded: chain e residue 30 HIS Chi-restraints excluded: chain e residue 31 LEU Chi-restraints excluded: chain e residue 98 THR Chi-restraints excluded: chain e residue 179 GLU 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 88 ASP Chi-restraints excluded: chain g residue 91 LYS Chi-restraints excluded: chain g residue 110 THR Chi-restraints excluded: chain g residue 157 VAL Chi-restraints excluded: chain g residue 206 VAL Chi-restraints excluded: chain g residue 235 THR Chi-restraints excluded: chain g residue 287 ASP Chi-restraints excluded: chain g residue 296 ILE Chi-restraints excluded: chain h residue 1 TYR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 12 ASP Chi-restraints excluded: chain h residue 24 LEU Chi-restraints excluded: chain h residue 36 GLU Chi-restraints excluded: chain h residue 53 THR Chi-restraints excluded: chain h residue 60 VAL Chi-restraints excluded: chain h residue 65 LEU Chi-restraints excluded: chain h residue 72 LEU Chi-restraints excluded: chain h residue 75 PHE Chi-restraints excluded: chain h residue 76 ILE Chi-restraints excluded: chain h residue 88 LYS Chi-restraints excluded: chain h residue 93 VAL Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain h residue 156 LYS Chi-restraints excluded: chain i residue 34 THR Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 172 MET Chi-restraints excluded: chain i residue 191 MET Chi-restraints excluded: chain i residue 245 THR Chi-restraints excluded: chain i residue 260 VAL Chi-restraints excluded: chain i residue 283 LEU Chi-restraints excluded: chain i residue 294 ASN Chi-restraints excluded: chain i residue 296 ILE Chi-restraints excluded: chain j residue 59 LYS Chi-restraints excluded: chain j residue 129 LEU Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 285 GLU 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 50 VAL Chi-restraints excluded: chain k residue 88 ASP Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 210 LYS Chi-restraints excluded: chain k residue 214 GLN 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 29 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain l residue 109 ASN Chi-restraints excluded: chain l residue 137 GLU Chi-restraints excluded: chain l residue 188 GLU Chi-restraints excluded: chain l residue 217 ASP 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 13 SER Chi-restraints excluded: chain m residue 209 SER Chi-restraints excluded: chain m residue 212 SER Chi-restraints excluded: chain m residue 255 VAL Chi-restraints excluded: chain m residue 296 ILE Chi-restraints excluded: chain m residue 300 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 704 optimal weight: 0.7980 chunk 742 optimal weight: 0.8980 chunk 677 optimal weight: 4.9990 chunk 722 optimal weight: 0.9990 chunk 434 optimal weight: 4.9990 chunk 314 optimal weight: 1.9990 chunk 567 optimal weight: 5.9990 chunk 221 optimal weight: 4.9990 chunk 652 optimal weight: 0.6980 chunk 682 optimal weight: 1.9990 chunk 719 optimal weight: 2.9990 overall best weight: 1.0784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 180 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 219 ASN ** L 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 288 GLN ** M 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 861 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 364 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 855 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 67 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 92 GLN ** e 257 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 53 ASN i 55 ASN k 20 ASN k 48 GLN k 69 ASN k 214 GLN k 288 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7443 moved from start: 0.3478 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.062 69080 Z= 0.295 Angle : 0.621 11.949 95009 Z= 0.333 Chirality : 0.043 0.228 10886 Planarity : 0.004 0.090 11148 Dihedral : 19.522 179.522 12389 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 13.76 Ramachandran Plot: Outliers : 0.19 % Allowed : 4.40 % Favored : 95.41 % Rotamer: Outliers : 3.99 % Allowed : 25.52 % Favored : 70.49 % 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: 0.61 (0.10), residues: 2734 sheet: -1.15 (0.14), residues: 1350 loop : -1.20 (0.10), residues: 3712 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP I 239 HIS 0.007 0.001 HIS e 257 PHE 0.029 0.001 PHE l 205 TYR 0.024 0.002 TYR A 772 ARG 0.008 0.001 ARG M 133 *********************** 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 1851 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 260 poor density : 1591 time to evaluate : 5.565 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: B 3 LYS cc_start: 0.7614 (tttm) cc_final: 0.7260 (tptt) REVERT: B 35 LYS cc_start: 0.7794 (mttp) cc_final: 0.7479 (mttm) REVERT: B 51 SER cc_start: 0.7883 (m) cc_final: 0.7642 (m) REVERT: B 64 GLN cc_start: 0.7834 (OUTLIER) cc_final: 0.7423 (mt0) REVERT: B 68 LYS cc_start: 0.8350 (pttt) cc_final: 0.8149 (pttt) REVERT: B 79 GLU cc_start: 0.6112 (OUTLIER) cc_final: 0.5850 (mm-30) REVERT: B 85 GLN cc_start: 0.7409 (OUTLIER) cc_final: 0.7013 (mt0) REVERT: B 130 TYR cc_start: 0.7182 (t80) cc_final: 0.6212 (t80) REVERT: B 133 GLU cc_start: 0.7588 (tt0) cc_final: 0.7384 (tt0) REVERT: C 75 ASP cc_start: 0.7406 (m-30) cc_final: 0.7070 (m-30) REVERT: C 84 ASN cc_start: 0.7329 (m-40) cc_final: 0.7077 (m110) REVERT: C 115 ASP cc_start: 0.7021 (t0) cc_final: 0.6481 (t0) REVERT: C 172 GLU cc_start: 0.6655 (OUTLIER) cc_final: 0.6193 (tm-30) REVERT: C 178 LYS cc_start: 0.8237 (mmmt) cc_final: 0.7990 (mmmt) REVERT: C 190 GLU cc_start: 0.6524 (mm-30) cc_final: 0.6269 (mm-30) REVERT: D 34 ASP cc_start: 0.8282 (p0) cc_final: 0.7767 (p0) REVERT: D 88 CYS cc_start: 0.8514 (t) cc_final: 0.8162 (t) REVERT: D 96 ARG cc_start: 0.8490 (mmm160) cc_final: 0.8160 (mmm-85) REVERT: D 111 GLU cc_start: 0.8700 (mm-30) cc_final: 0.8467 (mm-30) REVERT: D 113 LYS cc_start: 0.8585 (mtpp) cc_final: 0.8249 (mtpp) REVERT: D 127 ASP cc_start: 0.7606 (t70) cc_final: 0.7158 (t0) REVERT: D 169 GLU cc_start: 0.7777 (OUTLIER) cc_final: 0.7493 (mm-30) REVERT: D 178 LYS cc_start: 0.7668 (tptp) cc_final: 0.7223 (tptp) REVERT: D 183 GLU cc_start: 0.8529 (OUTLIER) cc_final: 0.7992 (tp30) REVERT: D 185 GLU cc_start: 0.7625 (mm-30) cc_final: 0.7122 (mm-30) REVERT: D 191 ASP cc_start: 0.7544 (t0) cc_final: 0.7135 (t0) REVERT: D 194 SER cc_start: 0.8531 (t) cc_final: 0.8096 (t) REVERT: D 225 SER cc_start: 0.8893 (m) cc_final: 0.8261 (t) REVERT: D 278 LYS cc_start: 0.8870 (tttp) cc_final: 0.8624 (ttpp) REVERT: D 280 ASP cc_start: 0.8376 (t0) cc_final: 0.8030 (t0) REVERT: E 103 ASN cc_start: 0.8233 (m110) cc_final: 0.7834 (m-40) REVERT: E 111 GLU cc_start: 0.8692 (tp30) cc_final: 0.8412 (mm-30) REVERT: E 124 MET cc_start: 0.7763 (ppp) cc_final: 0.6999 (ppp) REVERT: E 183 GLU cc_start: 0.7439 (tp30) cc_final: 0.6895 (tp30) REVERT: E 267 GLU cc_start: 0.7219 (OUTLIER) cc_final: 0.6737 (pm20) REVERT: E 288 ASN cc_start: 0.7633 (m-40) cc_final: 0.6991 (t0) REVERT: G 15 LYS cc_start: 0.7866 (mmtm) cc_final: 0.7575 (mmtt) REVERT: G 80 LYS cc_start: 0.8392 (mtpp) cc_final: 0.8172 (mtpp) REVERT: G 88 ASP cc_start: 0.8289 (OUTLIER) cc_final: 0.7973 (t0) REVERT: G 108 GLU cc_start: 0.7017 (pm20) cc_final: 0.6624 (pm20) REVERT: G 156 LEU cc_start: 0.8177 (mt) cc_final: 0.7871 (mm) REVERT: G 163 ASP cc_start: 0.8138 (p0) cc_final: 0.7874 (p0) REVERT: G 195 GLU cc_start: 0.7423 (mm-30) cc_final: 0.6747 (mm-30) REVERT: G 217 ASP cc_start: 0.7308 (p0) cc_final: 0.7033 (p0) REVERT: G 241 GLU cc_start: 0.7832 (tt0) cc_final: 0.7532 (tt0) REVERT: G 274 MET cc_start: 0.7117 (mtp) cc_final: 0.6626 (mtp) REVERT: H 75 PHE cc_start: 0.7852 (OUTLIER) cc_final: 0.7018 (p90) REVERT: H 80 LYS cc_start: 0.8594 (mtmm) cc_final: 0.8345 (mtmm) REVERT: H 127 LYS cc_start: 0.7822 (tppt) cc_final: 0.7597 (tppt) REVERT: H 150 GLU cc_start: 0.7289 (tp30) cc_final: 0.6873 (tp30) REVERT: H 156 LYS cc_start: 0.7683 (pttp) cc_final: 0.7387 (pttp) REVERT: I 30 ASP cc_start: 0.7502 (t0) cc_final: 0.7141 (t0) REVERT: I 32 ASP cc_start: 0.7326 (t0) cc_final: 0.6781 (m-30) REVERT: I 55 ASN cc_start: 0.7882 (m110) cc_final: 0.7607 (m110) REVERT: I 88 ASP cc_start: 0.8119 (m-30) cc_final: 0.7495 (m-30) REVERT: I 94 LEU cc_start: 0.7596 (tp) cc_final: 0.7382 (tp) REVERT: I 108 GLU cc_start: 0.6760 (pp20) cc_final: 0.6003 (pp20) REVERT: I 109 ASN cc_start: 0.7949 (m-40) cc_final: 0.7666 (m-40) REVERT: I 140 GLU cc_start: 0.7924 (tt0) cc_final: 0.7499 (tt0) REVERT: I 159 GLU cc_start: 0.7327 (pm20) cc_final: 0.6542 (pm20) REVERT: I 195 GLU cc_start: 0.7603 (mm-30) cc_final: 0.7191 (mm-30) REVERT: I 198 GLU cc_start: 0.7879 (tm-30) cc_final: 0.7530 (tm-30) REVERT: I 250 GLU cc_start: 0.7136 (mm-30) cc_final: 0.6702 (mm-30) REVERT: I 262 TYR cc_start: 0.8643 (m-80) cc_final: 0.8172 (m-80) REVERT: J 5 LYS cc_start: 0.8317 (ttpp) cc_final: 0.8006 (ttpp) REVERT: J 61 ASN cc_start: 0.8313 (OUTLIER) cc_final: 0.7942 (t0) REVERT: J 74 LYS cc_start: 0.7848 (mttm) cc_final: 0.7551 (mmtt) REVERT: J 80 LYS cc_start: 0.8508 (mtpp) cc_final: 0.8287 (mtpp) REVERT: J 93 GLU cc_start: 0.6916 (pm20) cc_final: 0.6695 (pm20) REVERT: J 140 GLU cc_start: 0.7511 (tt0) cc_final: 0.7212 (tt0) REVERT: J 146 ASN cc_start: 0.7508 (OUTLIER) cc_final: 0.7259 (p0) REVERT: J 148 GLN cc_start: 0.8286 (mm-40) cc_final: 0.8009 (mt0) REVERT: J 159 GLU cc_start: 0.7693 (pm20) cc_final: 0.7258 (pm20) REVERT: J 186 LYS cc_start: 0.8132 (mmmt) cc_final: 0.7749 (mtmt) REVERT: J 188 GLU cc_start: 0.7996 (mt-10) cc_final: 0.7726 (mt-10) REVERT: J 204 GLU cc_start: 0.7403 (mm-30) cc_final: 0.7004 (mm-30) REVERT: J 240 TYR cc_start: 0.8462 (p90) cc_final: 0.8018 (p90) REVERT: J 274 MET cc_start: 0.7058 (ptp) cc_final: 0.6561 (ptp) REVERT: J 285 GLU cc_start: 0.7587 (tp30) cc_final: 0.7208 (mm-30) REVERT: K 30 ASP cc_start: 0.7637 (p0) cc_final: 0.7124 (p0) REVERT: K 33 ASN cc_start: 0.8156 (m-40) cc_final: 0.7859 (m110) REVERT: K 42 LYS cc_start: 0.8414 (pttt) cc_final: 0.8131 (pttt) REVERT: K 59 LYS cc_start: 0.7656 (ptpt) cc_final: 0.7399 (ptpp) REVERT: K 63 GLN cc_start: 0.6451 (mm-40) cc_final: 0.5943 (mm110) REVERT: K 84 LYS cc_start: 0.8126 (ttmm) cc_final: 0.7886 (ttpp) REVERT: K 88 ASP cc_start: 0.7827 (m-30) cc_final: 0.7541 (m-30) REVERT: K 118 ARG cc_start: 0.7533 (mtt90) cc_final: 0.7096 (mtt180) REVERT: K 127 ARG cc_start: 0.8215 (ttm170) cc_final: 0.7760 (ttm-80) REVERT: K 133 ARG cc_start: 0.7901 (ptm160) cc_final: 0.7557 (ptm160) REVERT: K 140 GLU cc_start: 0.7374 (tt0) cc_final: 0.6972 (tt0) REVERT: K 156 LEU cc_start: 0.8195 (mp) cc_final: 0.7542 (mm) REVERT: K 159 GLU cc_start: 0.7683 (pm20) cc_final: 0.6962 (pm20) REVERT: K 172 MET cc_start: 0.7271 (ptp) cc_final: 0.7052 (ptt) REVERT: K 180 GLU cc_start: 0.6907 (mm-30) cc_final: 0.6505 (mm-30) REVERT: K 190 TYR cc_start: 0.7966 (m-80) cc_final: 0.7512 (m-80) REVERT: K 214 GLN cc_start: 0.8236 (OUTLIER) cc_final: 0.7912 (tt0) REVERT: K 234 ARG cc_start: 0.7609 (ptt-90) cc_final: 0.7176 (ptt90) REVERT: K 279 ASN cc_start: 0.8285 (m-40) cc_final: 0.7961 (m-40) REVERT: L 30 ASP cc_start: 0.7767 (t70) cc_final: 0.7127 (t0) REVERT: L 33 ASN cc_start: 0.8335 (m-40) cc_final: 0.7815 (m-40) REVERT: L 101 ASN cc_start: 0.8275 (m-40) cc_final: 0.7628 (m-40) REVERT: L 109 ASN cc_start: 0.7740 (OUTLIER) cc_final: 0.7539 (p0) REVERT: L 188 GLU cc_start: 0.7187 (OUTLIER) cc_final: 0.6819 (pm20) REVERT: L 203 GLN cc_start: 0.8790 (mt0) cc_final: 0.8511 (mt0) REVERT: L 204 GLU cc_start: 0.7552 (mp0) cc_final: 0.7118 (mp0) REVERT: M 63 GLN cc_start: 0.6757 (OUTLIER) cc_final: 0.5959 (pm20) REVERT: M 80 LYS cc_start: 0.7765 (mmmm) cc_final: 0.7274 (mttm) REVERT: M 99 TYR cc_start: 0.8236 (t80) cc_final: 0.7946 (t80) REVERT: M 101 ASN cc_start: 0.8267 (m-40) cc_final: 0.7963 (m110) REVERT: M 129 LEU cc_start: 0.7090 (OUTLIER) cc_final: 0.6830 (mt) REVERT: M 140 GLU cc_start: 0.7480 (tt0) cc_final: 0.7022 (tt0) REVERT: M 195 GLU cc_start: 0.7106 (mm-30) cc_final: 0.6617 (mm-30) REVERT: M 204 GLU cc_start: 0.7204 (mm-30) cc_final: 0.6801 (mm-30) REVERT: M 266 ASN cc_start: 0.7844 (p0) cc_final: 0.7542 (p0) REVERT: M 281 LYS cc_start: 0.7691 (ptmm) cc_final: 0.7201 (ptmm) REVERT: M 282 SER cc_start: 0.8201 (m) cc_final: 0.7700 (m) REVERT: A 46 GLN cc_start: 0.8367 (OUTLIER) cc_final: 0.7509 (tp40) REVERT: A 172 ASP cc_start: 0.7547 (p0) cc_final: 0.7012 (p0) REVERT: A 206 GLU cc_start: 0.7825 (tm-30) cc_final: 0.7334 (tm-30) REVERT: A 225 ASP cc_start: 0.7773 (m-30) cc_final: 0.7506 (p0) REVERT: A 241 LYS cc_start: 0.8517 (mmtm) cc_final: 0.7795 (mmtm) REVERT: A 248 LYS cc_start: 0.8671 (mppt) cc_final: 0.8056 (mppt) REVERT: A 331 LYS cc_start: 0.8760 (mmmm) cc_final: 0.8369 (mmmm) REVERT: A 445 VAL cc_start: 0.8192 (t) cc_final: 0.7864 (p) REVERT: A 511 GLU cc_start: 0.6673 (pm20) cc_final: 0.6420 (pm20) REVERT: A 623 ASP cc_start: 0.8237 (t70) cc_final: 0.7877 (t0) REVERT: A 664 GLU cc_start: 0.7808 (pp20) cc_final: 0.7072 (tm-30) REVERT: A 711 ASP cc_start: 0.7466 (t0) cc_final: 0.7058 (t0) REVERT: A 772 TYR cc_start: 0.8301 (m-80) cc_final: 0.8045 (m-10) REVERT: A 893 GLN cc_start: 0.8143 (mp10) cc_final: 0.7630 (mp10) REVERT: A 916 LYS cc_start: 0.7732 (mmtm) cc_final: 0.7438 (mppt) REVERT: A 927 TYR cc_start: 0.8077 (p90) cc_final: 0.7862 (p90) REVERT: a 57 LYS cc_start: 0.8266 (mmmt) cc_final: 0.7971 (mmmt) REVERT: a 154 LEU cc_start: 0.8529 (OUTLIER) cc_final: 0.8127 (mp) REVERT: a 164 LYS cc_start: 0.8389 (mmmt) cc_final: 0.7817 (mmmt) REVERT: a 172 ASP cc_start: 0.7594 (p0) cc_final: 0.7238 (p0) REVERT: a 203 MET cc_start: 0.8211 (mmm) cc_final: 0.8005 (mmm) REVERT: a 206 GLU cc_start: 0.7937 (tm-30) cc_final: 0.7438 (tm-30) REVERT: a 226 GLU cc_start: 0.7772 (tt0) cc_final: 0.7442 (tt0) REVERT: a 241 LYS cc_start: 0.8605 (mmtm) cc_final: 0.8195 (mmtm) REVERT: a 247 ARG cc_start: 0.8027 (OUTLIER) cc_final: 0.7493 (mtm-85) REVERT: a 248 LYS cc_start: 0.8473 (mppt) cc_final: 0.7995 (mppt) REVERT: a 363 ASP cc_start: 0.8101 (p0) cc_final: 0.7819 (p0) REVERT: a 416 ASP cc_start: 0.7685 (p0) cc_final: 0.7363 (p0) REVERT: a 422 MET cc_start: 0.8438 (tmm) cc_final: 0.8013 (ttp) REVERT: a 445 VAL cc_start: 0.8090 (t) cc_final: 0.7832 (p) REVERT: a 568 GLN cc_start: 0.8570 (OUTLIER) cc_final: 0.8200 (mp10) REVERT: a 572 LYS cc_start: 0.8967 (mmmt) cc_final: 0.8499 (mmmm) REVERT: a 622 GLN cc_start: 0.7822 (mm-40) cc_final: 0.7159 (mm-40) REVERT: a 623 ASP cc_start: 0.8086 (t70) cc_final: 0.7595 (t0) REVERT: a 645 VAL cc_start: 0.8280 (t) cc_final: 0.8061 (p) REVERT: a 657 ASP cc_start: 0.7289 (t0) cc_final: 0.6799 (t0) REVERT: a 702 LYS cc_start: 0.8963 (mttt) cc_final: 0.8622 (mttp) REVERT: a 704 ASP cc_start: 0.8459 (m-30) cc_final: 0.7949 (t0) REVERT: a 711 ASP cc_start: 0.7676 (t0) cc_final: 0.7296 (t0) REVERT: a 772 TYR cc_start: 0.8043 (m-80) cc_final: 0.7780 (m-80) REVERT: a 781 ASN cc_start: 0.8998 (t0) cc_final: 0.8597 (t0) REVERT: a 878 THR cc_start: 0.8481 (m) cc_final: 0.8076 (p) REVERT: a 879 ASP cc_start: 0.7999 (m-30) cc_final: 0.7470 (t0) REVERT: a 893 GLN cc_start: 0.8418 (mm-40) cc_final: 0.8108 (mp10) REVERT: a 913 LEU cc_start: 0.8429 (mp) cc_final: 0.8211 (tp) REVERT: b 3 LYS cc_start: 0.7650 (tttp) cc_final: 0.7219 (tptm) REVERT: b 46 MET cc_start: 0.8227 (OUTLIER) cc_final: 0.7732 (mtm) REVERT: b 64 GLN cc_start: 0.7814 (OUTLIER) cc_final: 0.7538 (mt0) REVERT: b 71 MET cc_start: 0.7797 (tpp) cc_final: 0.7472 (tpp) REVERT: b 130 TYR cc_start: 0.7116 (t80) cc_final: 0.6505 (t80) REVERT: b 174 GLU cc_start: 0.7282 (mp0) cc_final: 0.6803 (mp0) REVERT: c 2 ARG cc_start: 0.6629 (mtp85) cc_final: 0.6120 (mtp180) REVERT: c 26 MET cc_start: 0.8332 (OUTLIER) cc_final: 0.8002 (tpp) REVERT: c 48 LYS cc_start: 0.7910 (mtmm) cc_final: 0.7160 (mtmm) REVERT: c 52 TYR cc_start: 0.8258 (p90) cc_final: 0.8028 (p90) REVERT: c 60 ARG cc_start: 0.7946 (OUTLIER) cc_final: 0.6848 (mtt180) REVERT: c 75 ASP cc_start: 0.7349 (m-30) cc_final: 0.7088 (m-30) REVERT: c 103 GLU cc_start: 0.7566 (tt0) cc_final: 0.6443 (tt0) REVERT: c 167 GLU cc_start: 0.6950 (OUTLIER) cc_final: 0.6506 (mp0) REVERT: c 172 GLU cc_start: 0.6271 (OUTLIER) cc_final: 0.5748 (mm-30) REVERT: c 214 MET cc_start: 0.6644 (mmm) cc_final: 0.5862 (mmm) REVERT: c 238 LYS cc_start: 0.7967 (mtmt) cc_final: 0.7666 (mtpp) REVERT: d 4 GLN cc_start: 0.8330 (OUTLIER) cc_final: 0.7917 (tt0) REVERT: d 9 GLN cc_start: 0.8526 (mm110) cc_final: 0.7971 (mm-40) REVERT: d 14 TYR cc_start: 0.7427 (m-80) cc_final: 0.7113 (m-80) REVERT: d 20 LYS cc_start: 0.8418 (ttpp) cc_final: 0.8079 (tttt) REVERT: d 34 ASP cc_start: 0.8662 (p0) cc_final: 0.8354 (p0) REVERT: d 99 LYS cc_start: 0.7692 (pttm) cc_final: 0.7143 (pttm) REVERT: d 103 ASN cc_start: 0.8362 (m-40) cc_final: 0.8046 (m-40) REVERT: d 136 PHE cc_start: 0.8634 (p90) cc_final: 0.8191 (p90) REVERT: d 178 LYS cc_start: 0.7874 (tptp) cc_final: 0.7651 (tptp) REVERT: d 182 LEU cc_start: 0.8468 (mp) cc_final: 0.8146 (mp) REVERT: d 187 GLU cc_start: 0.7573 (OUTLIER) cc_final: 0.6942 (pp20) REVERT: d 197 ASN cc_start: 0.8355 (m-40) cc_final: 0.7929 (m-40) REVERT: d 200 LYS cc_start: 0.7801 (ptpt) cc_final: 0.7259 (ptpt) REVERT: d 223 ASP cc_start: 0.8344 (p0) cc_final: 0.8043 (p0) REVERT: d 280 ASP cc_start: 0.8542 (t0) cc_final: 0.7937 (t0) REVERT: e 14 TYR cc_start: 0.7773 (m-80) cc_final: 0.7364 (m-80) REVERT: e 18 ARG cc_start: 0.0613 (OUTLIER) cc_final: -0.0570 (mmm160) REVERT: e 63 MET cc_start: 0.8019 (ttm) cc_final: 0.7749 (ttp) REVERT: e 75 LYS cc_start: 0.4072 (tptt) cc_final: 0.3400 (tptp) REVERT: e 135 ASP cc_start: 0.8526 (t0) cc_final: 0.8245 (t0) REVERT: e 153 ASP cc_start: 0.7809 (m-30) cc_final: 0.7545 (t0) REVERT: e 169 GLU cc_start: 0.7128 (mm-30) cc_final: 0.6856 (tm-30) REVERT: e 183 GLU cc_start: 0.7332 (tm-30) cc_final: 0.6815 (tm-30) REVERT: e 244 ASP cc_start: 0.7545 (m-30) cc_final: 0.6909 (m-30) REVERT: e 278 LYS cc_start: 0.8551 (ttmt) cc_final: 0.8162 (mtpp) REVERT: g 42 LYS cc_start: 0.8485 (pttm) cc_final: 0.8255 (pttt) REVERT: g 80 LYS cc_start: 0.7981 (mtpp) cc_final: 0.7590 (mtpp) REVERT: g 88 ASP cc_start: 0.7995 (OUTLIER) cc_final: 0.7710 (m-30) REVERT: g 156 LEU cc_start: 0.8416 (OUTLIER) cc_final: 0.8171 (mt) REVERT: g 191 MET cc_start: 0.7646 (mtm) cc_final: 0.7106 (mtm) REVERT: g 195 GLU cc_start: 0.7391 (tp30) cc_final: 0.6942 (mm-30) REVERT: g 198 GLU cc_start: 0.7766 (tm-30) cc_final: 0.7297 (tm-30) REVERT: g 283 LEU cc_start: 0.8047 (mt) cc_final: 0.7809 (mp) REVERT: h 4 ILE cc_start: 0.8946 (OUTLIER) cc_final: 0.8676 (tt) REVERT: h 58 THR cc_start: 0.8536 (p) cc_final: 0.8203 (t) REVERT: h 65 LEU cc_start: 0.8181 (OUTLIER) cc_final: 0.7809 (tp) REVERT: h 75 PHE cc_start: 0.7759 (OUTLIER) cc_final: 0.6932 (p90) REVERT: h 80 LYS cc_start: 0.8701 (mtmm) cc_final: 0.8358 (mtmm) REVERT: h 90 TYR cc_start: 0.7353 (m-80) cc_final: 0.6860 (m-80) REVERT: h 150 GLU cc_start: 0.6970 (tp30) cc_final: 0.6582 (tp30) REVERT: i 32 ASP cc_start: 0.7487 (t0) cc_final: 0.7022 (m-30) REVERT: i 63 GLN cc_start: 0.7217 (mm110) cc_final: 0.6923 (mm-40) REVERT: i 108 GLU cc_start: 0.6898 (pp20) cc_final: 0.6244 (pp20) REVERT: i 129 LEU cc_start: 0.7687 (OUTLIER) cc_final: 0.7343 (mt) REVERT: i 140 GLU cc_start: 0.7653 (tt0) cc_final: 0.7341 (tt0) REVERT: i 198 GLU cc_start: 0.7814 (tm-30) cc_final: 0.7262 (tm-30) REVERT: i 204 GLU cc_start: 0.7008 (pm20) cc_final: 0.6778 (pm20) REVERT: i 250 GLU cc_start: 0.7707 (mm-30) cc_final: 0.7183 (mm-30) REVERT: i 294 ASN cc_start: 0.7880 (OUTLIER) cc_final: 0.7443 (m-40) REVERT: j 63 GLN cc_start: 0.6600 (mm-40) cc_final: 0.6326 (mm-40) REVERT: j 81 TYR cc_start: 0.8096 (p90) cc_final: 0.7817 (p90) REVERT: j 88 ASP cc_start: 0.7833 (t0) cc_final: 0.7294 (t0) REVERT: j 111 ASP cc_start: 0.8245 (t0) cc_final: 0.7726 (t0) REVERT: j 260 VAL cc_start: 0.8046 (m) cc_final: 0.7771 (p) REVERT: j 275 ASP cc_start: 0.8006 (m-30) cc_final: 0.7183 (m-30) REVERT: k 5 LYS cc_start: 0.8086 (mmmm) cc_final: 0.7811 (mmmm) REVERT: k 30 ASP cc_start: 0.7555 (p0) cc_final: 0.7241 (p0) REVERT: k 32 ASP cc_start: 0.7383 (p0) cc_final: 0.7154 (p0) REVERT: k 33 ASN cc_start: 0.8516 (m-40) cc_final: 0.8069 (m-40) REVERT: k 88 ASP cc_start: 0.7811 (OUTLIER) cc_final: 0.6960 (m-30) REVERT: k 91 LYS cc_start: 0.8251 (OUTLIER) cc_final: 0.7635 (ttpp) REVERT: k 99 TYR cc_start: 0.7750 (t80) cc_final: 0.7123 (t80) REVERT: k 138 SER cc_start: 0.8367 (p) cc_final: 0.8051 (p) REVERT: k 140 GLU cc_start: 0.7439 (tt0) cc_final: 0.6832 (tt0) REVERT: k 156 LEU cc_start: 0.8042 (mt) cc_final: 0.7458 (mt) REVERT: k 159 GLU cc_start: 0.7407 (pm20) cc_final: 0.6748 (pm20) REVERT: k 168 GLU cc_start: 0.7117 (tm-30) cc_final: 0.6820 (tm-30) REVERT: k 180 GLU cc_start: 0.6774 (mm-30) cc_final: 0.5671 (mm-30) REVERT: k 186 LYS cc_start: 0.8080 (mtpm) cc_final: 0.7665 (mtpm) REVERT: k 197 SER cc_start: 0.8195 (t) cc_final: 0.7721 (p) REVERT: k 207 GLU cc_start: 0.7277 (tm-30) cc_final: 0.6825 (tm-30) REVERT: k 224 MET cc_start: 0.8447 (mtp) cc_final: 0.8154 (mtp) REVERT: k 281 LYS cc_start: 0.8251 (ttmm) cc_final: 0.8049 (ttmm) REVERT: l 9 VAL cc_start: 0.8240 (OUTLIER) cc_final: 0.7900 (p) REVERT: l 30 ASP cc_start: 0.7679 (t0) cc_final: 0.7392 (t0) REVERT: l 111 ASP cc_start: 0.7419 (p0) cc_final: 0.7044 (p0) REVERT: l 140 GLU cc_start: 0.7726 (tt0) cc_final: 0.7265 (tt0) REVERT: l 171 ASP cc_start: 0.7509 (t0) cc_final: 0.7230 (t0) REVERT: l 172 MET cc_start: 0.7789 (ptp) cc_final: 0.7533 (ptp) REVERT: l 203 GLN cc_start: 0.8617 (mt0) cc_final: 0.8390 (mt0) REVERT: l 204 GLU cc_start: 0.7614 (mp0) cc_final: 0.6717 (mp0) REVERT: l 214 GLN cc_start: 0.7504 (mm-40) cc_final: 0.6755 (mm-40) REVERT: l 266 ASN cc_start: 0.8517 (OUTLIER) cc_final: 0.7558 (p0) REVERT: m 55 ASN cc_start: 0.7672 (p0) cc_final: 0.6949 (p0) REVERT: m 58 ASP cc_start: 0.6487 (m-30) cc_final: 0.6241 (m-30) REVERT: m 80 LYS cc_start: 0.8052 (OUTLIER) cc_final: 0.7530 (mttm) REVERT: m 98 GLU cc_start: 0.7657 (tp30) cc_final: 0.7260 (tp30) REVERT: m 101 ASN cc_start: 0.8129 (m-40) cc_final: 0.7796 (m110) REVERT: m 133 ARG cc_start: 0.7979 (OUTLIER) cc_final: 0.7643 (mtp180) REVERT: m 137 GLU cc_start: 0.6725 (mp0) cc_final: 0.6371 (mp0) REVERT: m 140 GLU cc_start: 0.7444 (tt0) cc_final: 0.6995 (tt0) REVERT: m 188 GLU cc_start: 0.7421 (mt-10) cc_final: 0.7019 (mt-10) REVERT: m 204 GLU cc_start: 0.7216 (mm-30) cc_final: 0.6998 (mm-30) REVERT: m 245 THR cc_start: 0.8490 (t) cc_final: 0.8220 (p) outliers start: 260 outliers final: 182 residues processed: 1733 average time/residue: 0.7154 time to fit residues: 2036.4857 Evaluate side-chains 1794 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 224 poor density : 1570 time to evaluate : 5.556 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 64 GLN Chi-restraints excluded: chain B residue 79 GLU Chi-restraints excluded: chain B residue 84 LEU Chi-restraints excluded: chain B residue 85 GLN Chi-restraints excluded: chain B residue 104 ILE Chi-restraints excluded: chain C residue 7 VAL Chi-restraints excluded: chain C residue 13 ASP Chi-restraints excluded: chain C residue 24 VAL Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain D residue 20 LYS Chi-restraints excluded: chain D residue 24 LYS Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 87 ILE Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 157 THR 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 252 LEU Chi-restraints excluded: chain E residue 7 THR Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain E residue 178 LYS Chi-restraints excluded: chain E residue 229 LEU Chi-restraints excluded: chain E residue 248 THR Chi-restraints excluded: chain E residue 267 GLU Chi-restraints excluded: chain E residue 270 ARG Chi-restraints excluded: chain E residue 294 MET Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 34 THR Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 74 LYS Chi-restraints excluded: chain G residue 88 ASP Chi-restraints excluded: chain G residue 138 SER Chi-restraints excluded: chain G residue 145 VAL Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 226 ASP Chi-restraints excluded: chain G residue 296 ILE Chi-restraints excluded: chain G residue 300 VAL Chi-restraints excluded: chain H residue 1 TYR Chi-restraints excluded: chain H residue 24 LEU Chi-restraints excluded: chain H residue 36 GLU Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 65 LEU Chi-restraints excluded: chain H residue 72 LEU Chi-restraints excluded: chain H residue 75 PHE Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 129 LYS Chi-restraints excluded: chain H residue 146 MET Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 74 LYS Chi-restraints excluded: chain I residue 80 LYS Chi-restraints excluded: chain I residue 129 LEU Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain I residue 164 VAL Chi-restraints excluded: chain I residue 172 MET Chi-restraints excluded: chain I residue 296 ILE Chi-restraints excluded: chain J residue 61 ASN 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 19 THR Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 50 VAL Chi-restraints excluded: chain K residue 132 ASN Chi-restraints excluded: chain K residue 176 VAL Chi-restraints excluded: chain K residue 191 MET Chi-restraints excluded: chain K residue 198 GLU 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 300 VAL Chi-restraints excluded: chain L residue 9 VAL Chi-restraints excluded: chain L residue 29 SER Chi-restraints excluded: chain L residue 109 ASN Chi-restraints excluded: chain L residue 144 THR Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain L residue 188 GLU Chi-restraints excluded: chain L residue 289 MET 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 64 THR Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 300 VAL Chi-restraints excluded: chain A residue 46 GLN Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 408 LYS Chi-restraints excluded: chain A residue 490 LYS Chi-restraints excluded: chain A residue 522 VAL Chi-restraints excluded: chain A residue 636 LEU Chi-restraints excluded: chain A residue 714 THR Chi-restraints excluded: chain A residue 728 VAL Chi-restraints excluded: chain A residue 745 ARG Chi-restraints excluded: chain A residue 792 LYS Chi-restraints excluded: chain A residue 871 LYS Chi-restraints excluded: chain A residue 876 VAL Chi-restraints excluded: chain A residue 877 LEU Chi-restraints excluded: chain a residue 9 SER Chi-restraints excluded: chain a residue 52 VAL Chi-restraints excluded: chain a residue 73 VAL Chi-restraints excluded: chain a residue 154 LEU Chi-restraints excluded: chain a residue 180 LEU Chi-restraints excluded: chain a residue 247 ARG Chi-restraints excluded: chain a residue 287 LEU Chi-restraints excluded: chain a residue 295 LEU Chi-restraints excluded: chain a residue 321 LEU Chi-restraints excluded: chain a residue 378 THR Chi-restraints excluded: chain a residue 451 THR Chi-restraints excluded: chain a residue 457 VAL Chi-restraints excluded: chain a residue 568 GLN Chi-restraints excluded: chain a residue 728 VAL Chi-restraints excluded: chain a residue 745 ARG Chi-restraints excluded: chain a residue 792 LYS Chi-restraints excluded: chain a residue 829 THR Chi-restraints excluded: chain a residue 871 LYS Chi-restraints excluded: chain a residue 924 TYR Chi-restraints excluded: chain b residue 7 GLU Chi-restraints excluded: chain b residue 46 MET Chi-restraints excluded: chain b residue 64 GLN Chi-restraints excluded: chain b residue 85 GLN Chi-restraints excluded: chain b residue 93 THR Chi-restraints excluded: chain c residue 13 ASP Chi-restraints excluded: chain c residue 26 MET Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 60 ARG Chi-restraints excluded: chain c residue 105 GLU Chi-restraints excluded: chain c residue 167 GLU Chi-restraints excluded: chain c residue 170 ILE Chi-restraints excluded: chain c residue 172 GLU Chi-restraints excluded: chain c residue 182 MET Chi-restraints excluded: chain d residue 4 GLN Chi-restraints excluded: chain d residue 39 THR Chi-restraints excluded: chain d residue 52 GLU Chi-restraints excluded: chain d residue 123 LYS Chi-restraints excluded: chain d residue 187 GLU Chi-restraints excluded: chain d residue 189 LYS Chi-restraints excluded: chain d residue 212 ILE Chi-restraints excluded: chain e residue 18 ARG Chi-restraints excluded: chain e residue 30 HIS Chi-restraints excluded: chain e residue 85 ASP Chi-restraints excluded: chain e residue 98 THR Chi-restraints excluded: chain e residue 114 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 88 ASP Chi-restraints excluded: chain g residue 91 LYS 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 235 THR Chi-restraints excluded: chain g residue 287 ASP Chi-restraints excluded: chain g residue 296 ILE Chi-restraints excluded: chain g residue 300 VAL Chi-restraints excluded: chain h residue 1 TYR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 24 LEU Chi-restraints excluded: chain h residue 53 THR Chi-restraints excluded: chain h residue 60 VAL Chi-restraints excluded: chain h residue 65 LEU Chi-restraints excluded: chain h residue 72 LEU Chi-restraints excluded: chain h residue 75 PHE Chi-restraints excluded: chain h residue 76 ILE Chi-restraints excluded: chain h residue 93 VAL Chi-restraints excluded: chain h residue 105 CYS Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain i residue 34 THR Chi-restraints excluded: chain i residue 53 ASN Chi-restraints excluded: chain i residue 64 THR Chi-restraints excluded: chain i residue 110 THR Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 172 MET Chi-restraints excluded: chain i residue 186 LYS Chi-restraints excluded: chain i residue 191 MET Chi-restraints excluded: chain i residue 245 THR Chi-restraints excluded: chain i residue 260 VAL Chi-restraints excluded: chain i residue 283 LEU Chi-restraints excluded: chain i residue 294 ASN Chi-restraints excluded: chain i residue 296 ILE Chi-restraints excluded: chain j residue 59 LYS Chi-restraints excluded: chain j residue 129 LEU 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 285 GLU Chi-restraints excluded: chain j residue 300 VAL Chi-restraints excluded: chain k residue 44 VAL Chi-restraints excluded: chain k residue 50 VAL Chi-restraints excluded: chain k residue 88 ASP Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 210 LYS Chi-restraints excluded: chain k residue 214 GLN 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 29 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain l residue 109 ASN Chi-restraints excluded: chain l residue 137 GLU Chi-restraints excluded: chain l residue 188 GLU Chi-restraints excluded: chain l residue 217 ASP 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 13 SER Chi-restraints excluded: chain m residue 80 LYS Chi-restraints excluded: chain m residue 133 ARG Chi-restraints excluded: chain m residue 212 SER Chi-restraints excluded: chain m residue 213 LYS Chi-restraints excluded: chain m residue 255 VAL Chi-restraints excluded: chain m residue 296 ILE Chi-restraints excluded: chain m residue 300 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 474 optimal weight: 1.9990 chunk 763 optimal weight: 0.9990 chunk 466 optimal weight: 0.6980 chunk 362 optimal weight: 2.9990 chunk 530 optimal weight: 0.8980 chunk 800 optimal weight: 1.9990 chunk 737 optimal weight: 0.9990 chunk 637 optimal weight: 5.9990 chunk 66 optimal weight: 0.0010 chunk 492 optimal weight: 0.8980 chunk 391 optimal weight: 3.9990 overall best weight: 0.6988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 19 HIS ** B 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 288 GLN K 219 ASN K 288 GLN ** L 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 148 GLN ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 861 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 364 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 855 GLN ** 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** ** e 257 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 53 ASN i 55 ASN ** k 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 48 GLN k 109 ASN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7430 moved from start: 0.3520 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 69080 Z= 0.241 Angle : 0.620 12.798 95009 Z= 0.332 Chirality : 0.043 0.233 10886 Planarity : 0.004 0.108 11148 Dihedral : 19.509 179.543 12385 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 13.83 Ramachandran Plot: Outliers : 0.19 % Allowed : 4.49 % Favored : 95.32 % Rotamer: Outliers : 3.53 % Allowed : 26.07 % Favored : 70.40 % 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: -0.83 (0.09), residues: 7796 helix: 0.67 (0.10), residues: 2707 sheet: -1.18 (0.14), residues: 1374 loop : -1.18 (0.10), residues: 3715 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP I 239 HIS 0.005 0.001 HIS e 257 PHE 0.034 0.001 PHE l 205 TYR 0.026 0.002 TYR m 99 ARG 0.007 0.001 ARG M 133 ********************** 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 1812 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 230 poor density : 1582 time to evaluate : 5.585 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: B 3 LYS cc_start: 0.7566 (tttm) cc_final: 0.7251 (tptt) REVERT: B 35 LYS cc_start: 0.7794 (mttp) cc_final: 0.7475 (mttm) REVERT: B 51 SER cc_start: 0.7878 (m) cc_final: 0.7621 (m) REVERT: B 64 GLN cc_start: 0.7825 (OUTLIER) cc_final: 0.7381 (mt0) REVERT: B 85 GLN cc_start: 0.7385 (OUTLIER) cc_final: 0.6991 (mt0) REVERT: B 133 GLU cc_start: 0.7585 (tt0) cc_final: 0.7384 (tt0) REVERT: C 42 LYS cc_start: 0.8040 (mmmm) cc_final: 0.7587 (mmtm) REVERT: C 75 ASP cc_start: 0.7392 (m-30) cc_final: 0.7094 (m-30) REVERT: C 84 ASN cc_start: 0.7314 (m-40) cc_final: 0.7062 (m110) REVERT: C 115 ASP cc_start: 0.7044 (t0) cc_final: 0.6502 (t0) REVERT: C 172 GLU cc_start: 0.6692 (OUTLIER) cc_final: 0.6217 (tm-30) REVERT: C 178 LYS cc_start: 0.8202 (mmmt) cc_final: 0.7964 (mmmt) REVERT: C 190 GLU cc_start: 0.6432 (mm-30) cc_final: 0.6163 (mm-30) REVERT: D 34 ASP cc_start: 0.8258 (p0) cc_final: 0.7723 (p0) REVERT: D 61 MET cc_start: 0.7834 (mmm) cc_final: 0.7473 (mmm) REVERT: D 88 CYS cc_start: 0.8491 (t) cc_final: 0.8123 (t) REVERT: D 96 ARG cc_start: 0.8490 (mmm160) cc_final: 0.8170 (mmm-85) REVERT: D 113 LYS cc_start: 0.8585 (mtpp) cc_final: 0.8245 (mtpp) REVERT: D 124 MET cc_start: 0.7687 (ttm) cc_final: 0.7459 (mtt) REVERT: D 127 ASP cc_start: 0.7596 (t70) cc_final: 0.7099 (t0) REVERT: D 178 LYS cc_start: 0.7760 (tptp) cc_final: 0.7282 (tptp) REVERT: D 183 GLU cc_start: 0.8543 (OUTLIER) cc_final: 0.7979 (tp30) REVERT: D 185 GLU cc_start: 0.7571 (mm-30) cc_final: 0.7037 (mm-30) REVERT: D 191 ASP cc_start: 0.7573 (t0) cc_final: 0.7126 (t0) REVERT: D 194 SER cc_start: 0.8544 (t) cc_final: 0.8092 (t) REVERT: D 225 SER cc_start: 0.8889 (m) cc_final: 0.8271 (t) REVERT: D 278 LYS cc_start: 0.8882 (tttp) cc_final: 0.8619 (ttpp) REVERT: D 280 ASP cc_start: 0.8379 (t0) cc_final: 0.8039 (t0) REVERT: E 32 HIS cc_start: 0.8494 (m-70) cc_final: 0.8261 (m-70) REVERT: E 103 ASN cc_start: 0.8245 (m110) cc_final: 0.7825 (m-40) REVERT: E 111 GLU cc_start: 0.8713 (tp30) cc_final: 0.8461 (mm-30) REVERT: E 124 MET cc_start: 0.7644 (ppp) cc_final: 0.6929 (ppp) REVERT: E 183 GLU cc_start: 0.7413 (tp30) cc_final: 0.6814 (tp30) REVERT: E 267 GLU cc_start: 0.7217 (OUTLIER) cc_final: 0.6723 (pm20) REVERT: E 288 ASN cc_start: 0.7768 (m-40) cc_final: 0.6874 (t0) REVERT: G 15 LYS cc_start: 0.7867 (mmtm) cc_final: 0.7557 (mmtt) REVERT: G 80 LYS cc_start: 0.8385 (mtpp) cc_final: 0.8143 (mtpp) REVERT: G 88 ASP cc_start: 0.8227 (OUTLIER) cc_final: 0.7953 (t0) REVERT: G 108 GLU cc_start: 0.6875 (pm20) cc_final: 0.6634 (pm20) REVERT: G 156 LEU cc_start: 0.8116 (mt) cc_final: 0.7807 (mm) REVERT: G 163 ASP cc_start: 0.8108 (p0) cc_final: 0.7842 (p0) REVERT: G 195 GLU cc_start: 0.7393 (mm-30) cc_final: 0.6726 (mm-30) REVERT: G 217 ASP cc_start: 0.7216 (p0) cc_final: 0.6928 (p0) REVERT: G 241 GLU cc_start: 0.7832 (tt0) cc_final: 0.7524 (tt0) REVERT: G 274 MET cc_start: 0.7116 (mtp) cc_final: 0.6634 (mtp) REVERT: H 22 LYS cc_start: 0.7951 (mmmm) cc_final: 0.7610 (mmmm) REVERT: H 75 PHE cc_start: 0.7827 (OUTLIER) cc_final: 0.7100 (p90) REVERT: H 80 LYS cc_start: 0.8581 (mtmm) cc_final: 0.8256 (mtmm) REVERT: H 150 GLU cc_start: 0.7289 (tp30) cc_final: 0.6843 (tp30) REVERT: H 156 LYS cc_start: 0.7672 (pttp) cc_final: 0.7269 (pttp) REVERT: I 30 ASP cc_start: 0.7502 (t0) cc_final: 0.7138 (t0) REVERT: I 32 ASP cc_start: 0.7320 (t0) cc_final: 0.6774 (m-30) REVERT: I 55 ASN cc_start: 0.7893 (m110) cc_final: 0.7610 (m110) REVERT: I 88 ASP cc_start: 0.8114 (m-30) cc_final: 0.7483 (m-30) REVERT: I 94 LEU cc_start: 0.7563 (tp) cc_final: 0.7361 (tp) REVERT: I 108 GLU cc_start: 0.6746 (pp20) cc_final: 0.5985 (pp20) REVERT: I 109 ASN cc_start: 0.7935 (m-40) cc_final: 0.7647 (m-40) REVERT: I 140 GLU cc_start: 0.7921 (tt0) cc_final: 0.7504 (tt0) REVERT: I 159 GLU cc_start: 0.7305 (pm20) cc_final: 0.6501 (pm20) REVERT: I 195 GLU cc_start: 0.7588 (mm-30) cc_final: 0.7186 (mm-30) REVERT: I 198 GLU cc_start: 0.7887 (tm-30) cc_final: 0.7572 (tm-30) REVERT: I 250 GLU cc_start: 0.7139 (mm-30) cc_final: 0.6699 (mm-30) REVERT: I 262 TYR cc_start: 0.8635 (m-80) cc_final: 0.8093 (m-80) REVERT: J 5 LYS cc_start: 0.8316 (ttpp) cc_final: 0.8002 (ttpp) REVERT: J 61 ASN cc_start: 0.8300 (OUTLIER) cc_final: 0.7953 (t0) REVERT: J 74 LYS cc_start: 0.7884 (mttm) cc_final: 0.7578 (mmtt) REVERT: J 140 GLU cc_start: 0.7521 (tt0) cc_final: 0.7253 (tt0) REVERT: J 146 ASN cc_start: 0.7512 (OUTLIER) cc_final: 0.7269 (p0) REVERT: J 148 GLN cc_start: 0.8250 (mm-40) cc_final: 0.8026 (mt0) REVERT: J 159 GLU cc_start: 0.7682 (pm20) cc_final: 0.7284 (pm20) REVERT: J 186 LYS cc_start: 0.8143 (mmmt) cc_final: 0.7741 (mtmt) REVERT: J 188 GLU cc_start: 0.7969 (mt-10) cc_final: 0.7757 (mt-10) REVERT: J 204 GLU cc_start: 0.7394 (mm-30) cc_final: 0.6996 (mm-30) REVERT: J 240 TYR cc_start: 0.8463 (p90) cc_final: 0.8025 (p90) REVERT: J 274 MET cc_start: 0.7024 (ptp) cc_final: 0.6540 (ptp) REVERT: J 285 GLU cc_start: 0.7566 (tp30) cc_final: 0.7214 (mm-30) REVERT: K 30 ASP cc_start: 0.7610 (p0) cc_final: 0.7148 (p0) REVERT: K 42 LYS cc_start: 0.8388 (pttt) cc_final: 0.8096 (pttt) REVERT: K 59 LYS cc_start: 0.7650 (ptpt) cc_final: 0.7393 (ptpp) REVERT: K 63 GLN cc_start: 0.6444 (mm-40) cc_final: 0.6114 (mm-40) REVERT: K 84 LYS cc_start: 0.8104 (ttmm) cc_final: 0.7851 (ttpp) REVERT: K 88 ASP cc_start: 0.7769 (m-30) cc_final: 0.7309 (m-30) REVERT: K 118 ARG cc_start: 0.7498 (mtt90) cc_final: 0.7051 (mtt180) REVERT: K 127 ARG cc_start: 0.8194 (ttm170) cc_final: 0.7722 (ttm-80) REVERT: K 133 ARG cc_start: 0.7874 (ptm160) cc_final: 0.7504 (ptm160) REVERT: K 140 GLU cc_start: 0.7372 (tt0) cc_final: 0.6949 (tt0) REVERT: K 156 LEU cc_start: 0.8146 (mp) cc_final: 0.7457 (mm) REVERT: K 159 GLU cc_start: 0.7656 (pm20) cc_final: 0.6944 (pm20) REVERT: K 172 MET cc_start: 0.7154 (ptp) cc_final: 0.6761 (ptp) REVERT: K 180 GLU cc_start: 0.6830 (mm-30) cc_final: 0.6454 (mm-30) REVERT: K 190 TYR cc_start: 0.7993 (m-80) cc_final: 0.7544 (m-80) REVERT: K 214 GLN cc_start: 0.8244 (OUTLIER) cc_final: 0.7913 (tt0) REVERT: K 234 ARG cc_start: 0.7581 (ptt-90) cc_final: 0.7148 (ptt90) REVERT: K 279 ASN cc_start: 0.8274 (m-40) cc_final: 0.7978 (m-40) REVERT: L 30 ASP cc_start: 0.7751 (t70) cc_final: 0.7121 (t0) REVERT: L 33 ASN cc_start: 0.8340 (m-40) cc_final: 0.7801 (m-40) REVERT: L 101 ASN cc_start: 0.8260 (m-40) cc_final: 0.8022 (m-40) REVERT: L 188 GLU cc_start: 0.7194 (OUTLIER) cc_final: 0.6953 (pm20) REVERT: L 203 GLN cc_start: 0.8785 (mt0) cc_final: 0.8526 (mt0) REVERT: L 204 GLU cc_start: 0.7525 (mp0) cc_final: 0.7113 (mp0) REVERT: M 63 GLN cc_start: 0.6708 (OUTLIER) cc_final: 0.5919 (pm20) REVERT: M 99 TYR cc_start: 0.8251 (t80) cc_final: 0.7973 (t80) REVERT: M 101 ASN cc_start: 0.8195 (m-40) cc_final: 0.7907 (m110) REVERT: M 129 LEU cc_start: 0.7071 (OUTLIER) cc_final: 0.6823 (mt) REVERT: M 137 GLU cc_start: 0.6769 (mp0) cc_final: 0.6537 (mp0) REVERT: M 162 GLU cc_start: 0.7231 (mm-30) cc_final: 0.6790 (mp0) REVERT: M 180 GLU cc_start: 0.7672 (mt-10) cc_final: 0.7247 (mp0) REVERT: M 195 GLU cc_start: 0.7072 (mm-30) cc_final: 0.6573 (mm-30) REVERT: M 204 GLU cc_start: 0.7220 (mm-30) cc_final: 0.6792 (mm-30) REVERT: M 266 ASN cc_start: 0.7818 (p0) cc_final: 0.7512 (p0) REVERT: M 281 LYS cc_start: 0.7679 (ptmm) cc_final: 0.7136 (ptmm) REVERT: M 282 SER cc_start: 0.8096 (m) cc_final: 0.7589 (m) REVERT: A 46 GLN cc_start: 0.8354 (OUTLIER) cc_final: 0.7531 (tp40) REVERT: A 57 LYS cc_start: 0.7338 (mmmt) cc_final: 0.7101 (mmmt) REVERT: A 172 ASP cc_start: 0.7549 (p0) cc_final: 0.7021 (p0) REVERT: A 206 GLU cc_start: 0.7786 (tm-30) cc_final: 0.7294 (tm-30) REVERT: A 225 ASP cc_start: 0.7760 (m-30) cc_final: 0.7501 (p0) REVERT: A 241 LYS cc_start: 0.8503 (mmtm) cc_final: 0.7778 (mmtm) REVERT: A 248 LYS cc_start: 0.8673 (mppt) cc_final: 0.8061 (mppt) REVERT: A 331 LYS cc_start: 0.8775 (mmmm) cc_final: 0.8385 (mmmm) REVERT: A 511 GLU cc_start: 0.6588 (pm20) cc_final: 0.6359 (pm20) REVERT: A 623 ASP cc_start: 0.8267 (t70) cc_final: 0.7880 (t0) REVERT: A 664 GLU cc_start: 0.7797 (pp20) cc_final: 0.7056 (tm-30) REVERT: A 711 ASP cc_start: 0.7465 (t0) cc_final: 0.7069 (t0) REVERT: A 772 TYR cc_start: 0.8290 (m-80) cc_final: 0.8040 (m-10) REVERT: A 893 GLN cc_start: 0.8210 (mp10) cc_final: 0.7700 (mp10) REVERT: A 916 LYS cc_start: 0.7739 (mmtm) cc_final: 0.7491 (mppt) REVERT: A 927 TYR cc_start: 0.8027 (p90) cc_final: 0.7823 (p90) REVERT: a 154 LEU cc_start: 0.8518 (OUTLIER) cc_final: 0.8120 (mp) REVERT: a 164 LYS cc_start: 0.8393 (mmmt) cc_final: 0.7818 (mmmt) REVERT: a 172 ASP cc_start: 0.7589 (p0) cc_final: 0.7229 (p0) REVERT: a 203 MET cc_start: 0.8231 (mmm) cc_final: 0.8005 (mmm) REVERT: a 206 GLU cc_start: 0.7909 (tm-30) cc_final: 0.7403 (tm-30) REVERT: a 226 GLU cc_start: 0.7754 (tt0) cc_final: 0.7422 (tt0) REVERT: a 241 LYS cc_start: 0.8605 (mmtm) cc_final: 0.8186 (mmtm) REVERT: a 247 ARG cc_start: 0.8020 (OUTLIER) cc_final: 0.7480 (mtm-85) REVERT: a 248 LYS cc_start: 0.8473 (mppt) cc_final: 0.8000 (mppt) REVERT: a 363 ASP cc_start: 0.8128 (p0) cc_final: 0.7816 (p0) REVERT: a 422 MET cc_start: 0.8448 (tmm) cc_final: 0.8051 (ttp) REVERT: a 568 GLN cc_start: 0.8566 (OUTLIER) cc_final: 0.8190 (mp10) REVERT: a 572 LYS cc_start: 0.8963 (mmmt) cc_final: 0.8494 (mmmm) REVERT: a 622 GLN cc_start: 0.7824 (mm-40) cc_final: 0.7160 (mm-40) REVERT: a 623 ASP cc_start: 0.8077 (t70) cc_final: 0.7576 (t0) REVERT: a 645 VAL cc_start: 0.8273 (t) cc_final: 0.8064 (p) REVERT: a 657 ASP cc_start: 0.7296 (t0) cc_final: 0.6779 (t0) REVERT: a 704 ASP cc_start: 0.8429 (m-30) cc_final: 0.7950 (t0) REVERT: a 711 ASP cc_start: 0.7645 (t0) cc_final: 0.7437 (t0) REVERT: a 714 THR cc_start: 0.8837 (OUTLIER) cc_final: 0.8431 (p) REVERT: a 772 TYR cc_start: 0.8040 (m-80) cc_final: 0.7804 (m-80) REVERT: a 781 ASN cc_start: 0.8953 (t0) cc_final: 0.8524 (t0) REVERT: a 872 ASN cc_start: 0.8007 (m-40) cc_final: 0.7439 (m110) REVERT: a 878 THR cc_start: 0.8468 (m) cc_final: 0.8075 (p) REVERT: a 879 ASP cc_start: 0.7987 (m-30) cc_final: 0.7462 (t0) REVERT: a 893 GLN cc_start: 0.8442 (mm-40) cc_final: 0.8146 (mp10) REVERT: a 913 LEU cc_start: 0.8418 (mp) cc_final: 0.8192 (tp) REVERT: b 3 LYS cc_start: 0.7623 (tttp) cc_final: 0.7205 (tptm) REVERT: b 46 MET cc_start: 0.8224 (OUTLIER) cc_final: 0.7732 (mtm) REVERT: b 64 GLN cc_start: 0.7816 (OUTLIER) cc_final: 0.7525 (mt0) REVERT: b 71 MET cc_start: 0.7802 (tpp) cc_final: 0.7464 (tpp) REVERT: b 130 TYR cc_start: 0.7056 (t80) cc_final: 0.6445 (t80) REVERT: b 174 GLU cc_start: 0.7278 (mp0) cc_final: 0.6826 (mp0) REVERT: c 2 ARG cc_start: 0.6596 (mtp85) cc_final: 0.6099 (mtp180) REVERT: c 26 MET cc_start: 0.8322 (OUTLIER) cc_final: 0.7985 (tpp) REVERT: c 48 LYS cc_start: 0.7907 (mtmm) cc_final: 0.7137 (mtmm) REVERT: c 52 TYR cc_start: 0.8243 (p90) cc_final: 0.8021 (p90) REVERT: c 60 ARG cc_start: 0.7894 (OUTLIER) cc_final: 0.6872 (mtt180) REVERT: c 75 ASP cc_start: 0.7341 (m-30) cc_final: 0.7069 (m-30) REVERT: c 103 GLU cc_start: 0.7568 (tt0) cc_final: 0.6417 (tt0) REVERT: c 167 GLU cc_start: 0.6949 (OUTLIER) cc_final: 0.6444 (mp0) REVERT: c 172 GLU cc_start: 0.6249 (OUTLIER) cc_final: 0.5767 (mm-30) REVERT: c 173 ASP cc_start: 0.6604 (p0) cc_final: 0.6187 (p0) REVERT: c 238 LYS cc_start: 0.7955 (mtmt) cc_final: 0.7649 (mtpp) REVERT: d 4 GLN cc_start: 0.8320 (OUTLIER) cc_final: 0.7904 (tt0) REVERT: d 9 GLN cc_start: 0.8531 (mm110) cc_final: 0.7970 (mm-40) REVERT: d 14 TYR cc_start: 0.7372 (m-80) cc_final: 0.7091 (m-80) REVERT: d 20 LYS cc_start: 0.8405 (ttpp) cc_final: 0.8061 (tttt) REVERT: d 34 ASP cc_start: 0.8625 (p0) cc_final: 0.8421 (p0) REVERT: d 99 LYS cc_start: 0.7660 (pttm) cc_final: 0.7221 (pttm) REVERT: d 103 ASN cc_start: 0.8354 (m-40) cc_final: 0.8041 (m-40) REVERT: d 136 PHE cc_start: 0.8633 (p90) cc_final: 0.8229 (p90) REVERT: d 182 LEU cc_start: 0.8469 (mp) cc_final: 0.8156 (mp) REVERT: d 187 GLU cc_start: 0.7582 (OUTLIER) cc_final: 0.6952 (pp20) REVERT: d 197 ASN cc_start: 0.8357 (m-40) cc_final: 0.7926 (m-40) REVERT: d 200 LYS cc_start: 0.7806 (ptpt) cc_final: 0.7267 (ptpt) REVERT: d 223 ASP cc_start: 0.8323 (p0) cc_final: 0.8002 (p0) REVERT: d 280 ASP cc_start: 0.8529 (t0) cc_final: 0.7901 (t0) REVERT: e 14 TYR cc_start: 0.7754 (m-80) cc_final: 0.7322 (m-80) REVERT: e 18 ARG cc_start: 0.0602 (OUTLIER) cc_final: -0.0557 (mmm160) REVERT: e 63 MET cc_start: 0.8010 (ttm) cc_final: 0.7748 (ttp) REVERT: e 75 LYS cc_start: 0.3809 (tptt) cc_final: 0.3055 (tptp) REVERT: e 120 GLU cc_start: 0.7793 (tp30) cc_final: 0.7439 (tp30) REVERT: e 135 ASP cc_start: 0.8517 (t0) cc_final: 0.8238 (t0) REVERT: e 153 ASP cc_start: 0.7792 (m-30) cc_final: 0.7552 (t0) REVERT: e 183 GLU cc_start: 0.7307 (tm-30) cc_final: 0.6794 (tm-30) REVERT: e 244 ASP cc_start: 0.7528 (m-30) cc_final: 0.6921 (m-30) REVERT: e 278 LYS cc_start: 0.8539 (ttmt) cc_final: 0.8160 (mtpp) REVERT: g 42 LYS cc_start: 0.8489 (pttm) cc_final: 0.8246 (pttt) REVERT: g 80 LYS cc_start: 0.7985 (mtpp) cc_final: 0.7628 (mtpp) REVERT: g 88 ASP cc_start: 0.7980 (OUTLIER) cc_final: 0.7676 (m-30) REVERT: g 156 LEU cc_start: 0.8414 (OUTLIER) cc_final: 0.8163 (mt) REVERT: g 172 MET cc_start: 0.7245 (ptp) cc_final: 0.6737 (ptt) REVERT: g 191 MET cc_start: 0.7654 (mtm) cc_final: 0.7146 (mtm) REVERT: g 195 GLU cc_start: 0.7404 (tp30) cc_final: 0.6942 (mm-30) REVERT: g 198 GLU cc_start: 0.7757 (tm-30) cc_final: 0.7299 (tm-30) REVERT: g 283 LEU cc_start: 0.8082 (mt) cc_final: 0.7856 (mp) REVERT: h 4 ILE cc_start: 0.8943 (OUTLIER) cc_final: 0.8669 (tt) REVERT: h 58 THR cc_start: 0.8550 (p) cc_final: 0.8198 (t) REVERT: h 65 LEU cc_start: 0.8189 (OUTLIER) cc_final: 0.7832 (tp) REVERT: h 75 PHE cc_start: 0.7716 (OUTLIER) cc_final: 0.6847 (p90) REVERT: h 80 LYS cc_start: 0.8673 (mtmm) cc_final: 0.8336 (mtmm) REVERT: h 90 TYR cc_start: 0.7259 (m-80) cc_final: 0.6975 (m-80) REVERT: h 150 GLU cc_start: 0.6962 (tp30) cc_final: 0.6660 (tp30) REVERT: i 32 ASP cc_start: 0.7479 (t0) cc_final: 0.7015 (m-30) REVERT: i 63 GLN cc_start: 0.7215 (mm110) cc_final: 0.6950 (mm-40) REVERT: i 108 GLU cc_start: 0.6905 (pp20) cc_final: 0.6255 (pp20) REVERT: i 129 LEU cc_start: 0.7643 (OUTLIER) cc_final: 0.7292 (mt) REVERT: i 140 GLU cc_start: 0.7610 (tt0) cc_final: 0.7331 (tt0) REVERT: i 198 GLU cc_start: 0.7777 (tm-30) cc_final: 0.7210 (tm-30) REVERT: i 205 PHE cc_start: 0.6726 (t80) cc_final: 0.6030 (t80) REVERT: i 250 GLU cc_start: 0.7763 (mm-30) cc_final: 0.7224 (mm-30) REVERT: i 294 ASN cc_start: 0.7883 (OUTLIER) cc_final: 0.7518 (m-40) REVERT: j 63 GLN cc_start: 0.6601 (mm-40) cc_final: 0.6356 (mm-40) REVERT: j 81 TYR cc_start: 0.8169 (p90) cc_final: 0.7868 (p90) REVERT: j 88 ASP cc_start: 0.7806 (t0) cc_final: 0.7246 (t0) REVERT: j 213 LYS cc_start: 0.8445 (ttpt) cc_final: 0.8180 (ttpt) REVERT: j 260 VAL cc_start: 0.7980 (m) cc_final: 0.7729 (p) REVERT: j 275 ASP cc_start: 0.7919 (m-30) cc_final: 0.7107 (m-30) REVERT: k 5 LYS cc_start: 0.8084 (mmmm) cc_final: 0.7808 (mmmm) REVERT: k 30 ASP cc_start: 0.7555 (p0) cc_final: 0.7252 (p0) REVERT: k 32 ASP cc_start: 0.7373 (p0) cc_final: 0.7140 (p0) REVERT: k 33 ASN cc_start: 0.8559 (m-40) cc_final: 0.8090 (m-40) REVERT: k 88 ASP cc_start: 0.7803 (OUTLIER) cc_final: 0.6970 (m-30) REVERT: k 91 LYS cc_start: 0.8248 (OUTLIER) cc_final: 0.7678 (ttpp) REVERT: k 99 TYR cc_start: 0.7738 (t80) cc_final: 0.7102 (t80) REVERT: k 138 SER cc_start: 0.8362 (p) cc_final: 0.8049 (p) REVERT: k 140 GLU cc_start: 0.7426 (tt0) cc_final: 0.6823 (tt0) REVERT: k 156 LEU cc_start: 0.8028 (mt) cc_final: 0.7443 (mt) REVERT: k 159 GLU cc_start: 0.7403 (pm20) cc_final: 0.6738 (pm20) REVERT: k 180 GLU cc_start: 0.6790 (mm-30) cc_final: 0.5723 (mm-30) REVERT: k 186 LYS cc_start: 0.8069 (mtpm) cc_final: 0.7648 (mtpm) REVERT: k 197 SER cc_start: 0.8215 (t) cc_final: 0.7745 (p) REVERT: k 207 GLU cc_start: 0.7277 (tm-30) cc_final: 0.6836 (tm-30) REVERT: k 214 GLN cc_start: 0.8487 (OUTLIER) cc_final: 0.7960 (tt0) REVERT: k 224 MET cc_start: 0.8485 (mtp) cc_final: 0.8178 (mtp) REVERT: k 237 ASP cc_start: 0.8324 (t0) cc_final: 0.8008 (t0) REVERT: k 281 LYS cc_start: 0.8231 (ttmm) cc_final: 0.8018 (ttmm) REVERT: l 9 VAL cc_start: 0.8219 (OUTLIER) cc_final: 0.7880 (p) REVERT: l 30 ASP cc_start: 0.7688 (t0) cc_final: 0.7408 (t0) REVERT: l 31 ARG cc_start: 0.8358 (mmt90) cc_final: 0.7846 (mtt90) REVERT: l 111 ASP cc_start: 0.7463 (p0) cc_final: 0.7099 (p0) REVERT: l 140 GLU cc_start: 0.7636 (tt0) cc_final: 0.7233 (tt0) REVERT: l 171 ASP cc_start: 0.7531 (t0) cc_final: 0.7254 (t0) REVERT: l 172 MET cc_start: 0.7764 (ptp) cc_final: 0.7525 (ptp) REVERT: l 203 GLN cc_start: 0.8597 (mt0) cc_final: 0.8370 (mt0) REVERT: l 204 GLU cc_start: 0.7612 (mp0) cc_final: 0.6712 (mp0) REVERT: l 214 GLN cc_start: 0.7464 (mm-40) cc_final: 0.6722 (mm-40) REVERT: l 266 ASN cc_start: 0.8501 (OUTLIER) cc_final: 0.7530 (p0) REVERT: m 55 ASN cc_start: 0.7648 (p0) cc_final: 0.6929 (p0) REVERT: m 58 ASP cc_start: 0.6449 (m-30) cc_final: 0.6195 (m-30) REVERT: m 80 LYS cc_start: 0.8002 (OUTLIER) cc_final: 0.7417 (mmmm) REVERT: m 98 GLU cc_start: 0.7678 (tp30) cc_final: 0.7281 (tp30) REVERT: m 101 ASN cc_start: 0.8133 (m-40) cc_final: 0.7816 (m110) REVERT: m 133 ARG cc_start: 0.7950 (OUTLIER) cc_final: 0.7626 (mtp180) REVERT: m 137 GLU cc_start: 0.6711 (mp0) cc_final: 0.6358 (mp0) REVERT: m 140 GLU cc_start: 0.7423 (tt0) cc_final: 0.6983 (tt0) REVERT: m 188 GLU cc_start: 0.7415 (mt-10) cc_final: 0.7072 (mt-10) REVERT: m 204 GLU cc_start: 0.7208 (mm-30) cc_final: 0.6997 (mm-30) REVERT: m 221 GLN cc_start: 0.8204 (tt0) cc_final: 0.7787 (tt0) REVERT: m 245 THR cc_start: 0.8495 (t) cc_final: 0.8222 (p) outliers start: 230 outliers final: 176 residues processed: 1711 average time/residue: 0.6982 time to fit residues: 1959.0709 Evaluate side-chains 1778 residues out of total 6648 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 217 poor density : 1561 time to evaluate : 5.484 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 64 GLN Chi-restraints excluded: chain B residue 65 VAL Chi-restraints excluded: chain B residue 85 GLN Chi-restraints excluded: chain B residue 104 ILE Chi-restraints excluded: chain C residue 7 VAL Chi-restraints excluded: chain C residue 13 ASP Chi-restraints excluded: chain C residue 46 VAL Chi-restraints excluded: chain C residue 69 THR Chi-restraints excluded: chain C residue 172 GLU Chi-restraints excluded: chain D residue 20 LYS Chi-restraints excluded: chain D residue 24 LYS Chi-restraints excluded: chain D residue 63 MET Chi-restraints excluded: chain D residue 87 ILE Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 157 THR Chi-restraints excluded: chain D residue 166 LEU Chi-restraints excluded: chain D residue 183 GLU Chi-restraints excluded: chain D residue 252 LEU Chi-restraints excluded: chain E residue 7 THR Chi-restraints excluded: chain E residue 31 LEU Chi-restraints excluded: chain E residue 169 GLU Chi-restraints excluded: chain E residue 178 LYS Chi-restraints excluded: chain E residue 229 LEU Chi-restraints excluded: chain E residue 248 THR Chi-restraints excluded: chain E residue 267 GLU Chi-restraints excluded: chain E residue 270 ARG Chi-restraints excluded: chain E residue 294 MET Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 34 THR Chi-restraints excluded: chain G residue 43 THR Chi-restraints excluded: chain G residue 74 LYS Chi-restraints excluded: chain G residue 88 ASP Chi-restraints excluded: chain G residue 91 LYS Chi-restraints excluded: chain G residue 138 SER Chi-restraints excluded: chain G residue 145 VAL Chi-restraints excluded: chain G residue 157 VAL Chi-restraints excluded: chain G residue 206 VAL Chi-restraints excluded: chain G residue 226 ASP Chi-restraints excluded: chain G residue 296 ILE Chi-restraints excluded: chain G residue 300 VAL Chi-restraints excluded: chain H residue 1 TYR Chi-restraints excluded: chain H residue 24 LEU Chi-restraints excluded: chain H residue 36 GLU Chi-restraints excluded: chain H residue 51 ILE Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 65 LEU Chi-restraints excluded: chain H residue 72 LEU Chi-restraints excluded: chain H residue 75 PHE Chi-restraints excluded: chain H residue 93 VAL Chi-restraints excluded: chain H residue 129 LYS Chi-restraints excluded: chain H residue 146 MET Chi-restraints excluded: chain I residue 59 LYS Chi-restraints excluded: chain I residue 74 LYS Chi-restraints excluded: chain I residue 129 LEU Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain I residue 164 VAL Chi-restraints excluded: chain I residue 172 MET Chi-restraints excluded: chain I residue 296 ILE Chi-restraints excluded: chain J residue 61 ASN 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 19 THR Chi-restraints excluded: chain K residue 44 VAL Chi-restraints excluded: chain K residue 50 VAL Chi-restraints excluded: chain K residue 132 ASN Chi-restraints excluded: chain K residue 176 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 300 VAL Chi-restraints excluded: chain L residue 9 VAL 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 144 THR Chi-restraints excluded: chain L residue 145 VAL Chi-restraints excluded: chain L residue 188 GLU Chi-restraints excluded: chain L residue 289 MET 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 64 THR Chi-restraints excluded: chain M residue 129 LEU Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 300 VAL Chi-restraints excluded: chain A residue 46 GLN Chi-restraints excluded: chain A residue 154 LEU Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 295 LEU Chi-restraints excluded: chain A residue 408 LYS Chi-restraints excluded: chain A residue 490 LYS Chi-restraints excluded: chain A residue 522 VAL Chi-restraints excluded: chain A residue 636 LEU Chi-restraints excluded: chain A residue 714 THR 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 876 VAL Chi-restraints excluded: chain a residue 9 SER Chi-restraints excluded: chain a residue 52 VAL Chi-restraints excluded: chain a residue 73 VAL Chi-restraints excluded: chain a residue 154 LEU Chi-restraints excluded: chain a residue 180 LEU Chi-restraints excluded: chain a residue 247 ARG Chi-restraints excluded: chain a residue 287 LEU Chi-restraints excluded: chain a residue 295 LEU Chi-restraints excluded: chain a residue 378 THR Chi-restraints excluded: chain a residue 451 THR Chi-restraints excluded: chain a residue 457 VAL Chi-restraints excluded: chain a residue 568 GLN Chi-restraints excluded: chain a residue 714 THR Chi-restraints excluded: chain a residue 728 VAL Chi-restraints excluded: chain a residue 745 ARG Chi-restraints excluded: chain a residue 792 LYS Chi-restraints excluded: chain a residue 829 THR Chi-restraints excluded: chain a residue 871 LYS Chi-restraints excluded: chain a residue 924 TYR Chi-restraints excluded: chain b residue 7 GLU Chi-restraints excluded: chain b residue 46 MET Chi-restraints excluded: chain b residue 64 GLN Chi-restraints excluded: chain b residue 85 GLN Chi-restraints excluded: chain b residue 93 THR Chi-restraints excluded: chain c residue 13 ASP Chi-restraints excluded: chain c residue 26 MET Chi-restraints excluded: chain c residue 46 VAL Chi-restraints excluded: chain c residue 50 VAL Chi-restraints excluded: chain c residue 60 ARG Chi-restraints excluded: chain c residue 105 GLU Chi-restraints excluded: chain c residue 167 GLU Chi-restraints excluded: chain c residue 170 ILE Chi-restraints excluded: chain c residue 172 GLU Chi-restraints excluded: chain c residue 182 MET Chi-restraints excluded: chain d residue 4 GLN Chi-restraints excluded: chain d residue 52 GLU Chi-restraints excluded: chain d residue 123 LYS Chi-restraints excluded: chain d residue 187 GLU Chi-restraints excluded: chain d residue 189 LYS Chi-restraints excluded: chain d residue 212 ILE Chi-restraints excluded: chain e residue 18 ARG Chi-restraints excluded: chain e residue 30 HIS Chi-restraints excluded: chain e residue 85 ASP Chi-restraints excluded: chain e residue 179 GLU 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 88 ASP Chi-restraints excluded: chain g residue 91 LYS 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 235 THR Chi-restraints excluded: chain g residue 287 ASP Chi-restraints excluded: chain g residue 296 ILE Chi-restraints excluded: chain g residue 300 VAL Chi-restraints excluded: chain h residue 1 TYR Chi-restraints excluded: chain h residue 4 ILE Chi-restraints excluded: chain h residue 24 LEU Chi-restraints excluded: chain h residue 53 THR Chi-restraints excluded: chain h residue 60 VAL Chi-restraints excluded: chain h residue 65 LEU Chi-restraints excluded: chain h residue 72 LEU Chi-restraints excluded: chain h residue 75 PHE Chi-restraints excluded: chain h residue 76 ILE Chi-restraints excluded: chain h residue 93 VAL Chi-restraints excluded: chain h residue 105 CYS Chi-restraints excluded: chain h residue 129 LYS Chi-restraints excluded: chain h residue 146 MET Chi-restraints excluded: chain i residue 34 THR Chi-restraints excluded: chain i residue 53 ASN Chi-restraints excluded: chain i residue 64 THR Chi-restraints excluded: chain i residue 110 THR Chi-restraints excluded: chain i residue 129 LEU Chi-restraints excluded: chain i residue 172 MET Chi-restraints excluded: chain i residue 191 MET Chi-restraints excluded: chain i residue 245 THR Chi-restraints excluded: chain i residue 260 VAL Chi-restraints excluded: chain i residue 283 LEU Chi-restraints excluded: chain i residue 294 ASN Chi-restraints excluded: chain i residue 296 ILE Chi-restraints excluded: chain j residue 59 LYS Chi-restraints excluded: chain j residue 129 LEU Chi-restraints excluded: chain j residue 157 VAL Chi-restraints excluded: chain j residue 191 MET Chi-restraints excluded: chain j residue 203 GLN Chi-restraints excluded: chain j residue 285 GLU Chi-restraints excluded: chain j residue 300 VAL Chi-restraints excluded: chain k residue 44 VAL Chi-restraints excluded: chain k residue 50 VAL Chi-restraints excluded: chain k residue 88 ASP Chi-restraints excluded: chain k residue 91 LYS Chi-restraints excluded: chain k residue 157 VAL Chi-restraints excluded: chain k residue 210 LYS Chi-restraints excluded: chain k residue 214 GLN 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 29 SER Chi-restraints excluded: chain l residue 39 VAL Chi-restraints excluded: chain l residue 47 THR Chi-restraints excluded: chain l residue 109 ASN Chi-restraints excluded: chain l residue 137 GLU Chi-restraints excluded: chain l residue 188 GLU Chi-restraints excluded: chain l residue 217 ASP 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 13 SER Chi-restraints excluded: chain m residue 80 LYS Chi-restraints excluded: chain m residue 133 ARG Chi-restraints excluded: chain m residue 212 SER Chi-restraints excluded: chain m residue 255 VAL Chi-restraints excluded: chain m residue 296 ILE Chi-restraints excluded: chain m residue 300 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 804 random chunks: chunk 506 optimal weight: 0.5980 chunk 679 optimal weight: 0.6980 chunk 195 optimal weight: 2.9990 chunk 588 optimal weight: 0.8980 chunk 94 optimal weight: 0.9990 chunk 177 optimal weight: 0.8980 chunk 638 optimal weight: 0.4980 chunk 267 optimal weight: 0.7980 chunk 655 optimal weight: 0.0070 chunk 80 optimal weight: 5.9990 chunk 117 optimal weight: 6.9990 overall best weight: 0.5198 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 85 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 74 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 224 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 61 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 288 GLN K 33 ASN K 219 ASN ** L 66 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 288 GLN M 27 ASN ** A 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 861 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 46 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 364 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 640 HIS ** a 855 GLN ** 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 199 ASN ** e 257 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 63 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 20 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 48 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3336 r_free = 0.3336 target = 0.110056 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3091 r_free = 0.3091 target = 0.097623 restraints weight = 150572.043| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3136 r_free = 0.3136 target = 0.099772 restraints weight = 78089.788| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3159 r_free = 0.3159 target = 0.101013 restraints weight = 48129.128| |-----------------------------------------------------------------------------| r_work (final): 0.3123 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3121 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3121 r_free = 0.3121 target_work(ls_wunit_k1) = 0.099 | | occupancies: max = 1.00 min = 0.18 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3121 r_free = 0.3121 target_work(ls_wunit_k1) = 0.099 | | occupancies: max = 1.00 min = 0.26 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3121 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7501 moved from start: 0.3552 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 69080 Z= 0.218 Angle : 0.615 13.353 95009 Z= 0.329 Chirality : 0.042 0.201 10886 Planarity : 0.004 0.104 11148 Dihedral : 19.470 179.787 12379 Min Nonbonded Distance : 2.093 Molprobity Statistics. All-atom Clashscore : 13.49 Ramachandran Plot: Outliers : 0.19 % Allowed : 4.34 % Favored : 95.47 % Rotamer: Outliers : 3.54 % Allowed : 26.07 % Favored : 70.38 % 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: -0.78 (0.09), residues: 7796 helix: 0.73 (0.10), residues: 2705 sheet: -1.17 (0.14), residues: 1374 loop : -1.15 (0.10), residues: 3717 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP I 239 HIS 0.005 0.001 HIS d 168 PHE 0.033 0.001 PHE l 205 TYR 0.024 0.001 TYR m 99 ARG 0.007 0.001 ARG D 144 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 25940.94 seconds wall clock time: 449 minutes 38.83 seconds (26978.83 seconds total)