Starting phenix.real_space_refine on Sun Aug 11 09:13:16 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tom_41456/08_2024/8tom_41456.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tom_41456/08_2024/8tom_41456.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tom_41456/08_2024/8tom_41456.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tom_41456/08_2024/8tom_41456.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tom_41456/08_2024/8tom_41456.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8tom_41456/08_2024/8tom_41456.cif" } resolution = 3.1 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= 0.003 sd= 0.075 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 2 6.06 5 P 80 5.49 5 Mg 1 5.21 5 S 135 5.16 5 C 19683 2.51 5 N 5592 2.21 5 O 6260 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "G PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 231": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H TYR 152": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 123": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 136": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 157": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 389": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 804": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 1087": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 1251": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I TYR 1285": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 17": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 46": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 141": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 377": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 437": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ASP 558": "OD1" <-> "OD2" Residue "J PHE 719": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 1199": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 1241": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 580": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.08s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5409/modules/chem_data/mon_lib" Total number of atoms: 31753 Number of models: 1 Model: "" Number of chains: 12 Chain: "G" Number of atoms: 1773 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1773 Classifications: {'peptide': 231} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 9, 'TRANS': 221} Unresolved non-hydrogen bonds: 15 Unresolved non-hydrogen angles: 19 Unresolved non-hydrogen dihedrals: 11 Planarities with less than four sites: {'GLU:plan': 3, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 15 Chain: "H" Number of atoms: 1684 Number of conformers: 1 Conformer: "" Number of residues, atoms: 219, 1684 Classifications: {'peptide': 219} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 210} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Unresolved non-hydrogen chiralities: 1 Chain: "I" Number of atoms: 10563 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1340, 10563 Classifications: {'peptide': 1340} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 55, 'TRANS': 1283} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "J" Number of atoms: 10402 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1338, 10402 Classifications: {'peptide': 1338} Link IDs: {'PTRANS': 55, 'TRANS': 1282} Chain breaks: 2 Chain: "K" Number of atoms: 595 Number of conformers: 1 Conformer: "" Number of residues, atoms: 74, 595 Classifications: {'peptide': 74} Link IDs: {'PTRANS': 2, 'TRANS': 71} Chain: "L" Number of atoms: 4413 Number of conformers: 1 Conformer: "" Number of residues, atoms: 552, 4413 Classifications: {'peptide': 552} Incomplete info: {'truncation_to_alanine': 14} Link IDs: {'CIS': 1, 'PTRANS': 16, 'TRANS': 534} Chain breaks: 3 Unresolved non-hydrogen bonds: 42 Unresolved non-hydrogen angles: 54 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLU:plan': 2, 'ASN:plan1': 2, 'ARG:plan': 1, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 28 Chain: "M" Number of atoms: 572 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 572 Classifications: {'peptide': 73} Link IDs: {'PCIS': 1, 'PTRANS': 3, 'TRANS': 68} Chain: "O" Number of atoms: 821 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 821 Classifications: {'DNA': 40} Link IDs: {'rna3p': 39} Chain: "P" Number of atoms: 819 Number of conformers: 1 Conformer: "" Number of residues, atoms: 40, 819 Classifications: {'DNA': 40} Link IDs: {'rna3p': 39} Chain: "I" Number of atoms: 54 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 54 Unusual residues: {'1N7': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 32 Unresolved non-hydrogen angles: 48 Unresolved non-hydrogen dihedrals: 26 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'1N7:plan-1': 2} Unresolved non-hydrogen planarities: 6 Chain: "J" Number of atoms: 30 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 30 Unusual residues: {' MG': 1, ' ZN': 2, '1N7': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 13 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'1N7:plan-1': 1} Unresolved non-hydrogen planarities: 3 Chain: "L" Number of atoms: 27 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 27 Unusual residues: {'1N7': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 16 Unresolved non-hydrogen angles: 24 Unresolved non-hydrogen dihedrals: 13 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'1N7:plan-1': 1} Unresolved non-hydrogen planarities: 3 List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 14469 SG CYS J 70 99.621 122.467 122.446 1.00113.73 S ATOM 14483 SG CYS J 72 98.911 124.307 123.384 1.00122.82 S ATOM 14591 SG CYS J 85 101.141 123.863 125.226 1.00122.34 S ATOM 14615 SG CYS J 88 99.091 120.308 124.853 1.00113.10 S ATOM 20303 SG CYS J 814 128.635 76.439 81.957 1.00108.42 S ATOM 20868 SG CYS J 888 125.632 76.132 84.118 1.00100.14 S ATOM 20919 SG CYS J 895 127.257 77.302 81.814 1.00113.52 S ATOM 20940 SG CYS J 898 127.140 76.491 80.826 1.00112.23 S Time building chain proxies: 17.51, per 1000 atoms: 0.55 Number of scatterers: 31753 At special positions: 0 Unit cell: (151.8, 194.7, 194.7, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 2 29.99 S 135 16.00 P 80 15.00 Mg 1 11.99 O 6260 8.00 N 5592 7.00 C 19683 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 13.06 Conformation dependent library (CDL) restraints added in 5.1 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN J1502 " pdb="ZN ZN J1502 " - pdb=" SG CYS J 72 " pdb="ZN ZN J1502 " - pdb=" SG CYS J 88 " pdb="ZN ZN J1502 " - pdb=" SG CYS J 85 " pdb="ZN ZN J1502 " - pdb=" SG CYS J 70 " pdb=" ZN J1503 " pdb="ZN ZN J1503 " - pdb=" SG CYS J 898 " pdb="ZN ZN J1503 " - pdb=" SG CYS J 888 " pdb="ZN ZN J1503 " - pdb=" SG CYS J 814 " pdb="ZN ZN J1503 " - pdb=" SG CYS J 895 " Number of angles added : 12 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 7112 Finding SS restraints... Secondary structure from input PDB file: 135 helices and 45 sheets defined 42.7% alpha, 11.5% beta 40 base pairs and 62 stacking pairs defined. Time for finding SS restraints: 11.73 Creating SS restraints... Processing helix chain 'G' and resid 34 through 48 removed outlier: 3.697A pdb=" N THR G 38 " --> pdb=" O GLY G 34 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N GLY G 40 " --> pdb=" O GLY G 36 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N ALA G 42 " --> pdb=" O THR G 38 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ARG G 45 " --> pdb=" O ASN G 41 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N ILE G 46 " --> pdb=" O ALA G 42 " (cutoff:3.500A) Processing helix chain 'G' and resid 77 through 86 removed outlier: 3.544A pdb=" N ILE G 81 " --> pdb=" O ASP G 77 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N LEU G 83 " --> pdb=" O LEU G 79 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LYS G 86 " --> pdb=" O LEU G 82 " (cutoff:3.500A) Processing helix chain 'G' and resid 111 through 115 removed outlier: 3.568A pdb=" N ASP G 114 " --> pdb=" O THR G 111 " (cutoff:3.500A) Processing helix chain 'G' and resid 155 through 161 removed outlier: 3.693A pdb=" N HIS G 160 " --> pdb=" O THR G 157 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N SER G 161 " --> pdb=" O ARG G 158 " (cutoff:3.500A) Processing helix chain 'G' and resid 212 through 234 removed outlier: 4.253A pdb=" N ALA G 230 " --> pdb=" O GLU G 226 " (cutoff:3.500A) removed outlier: 4.430A pdb=" N PHE G 231 " --> pdb=" O GLN G 227 " (cutoff:3.500A) Processing helix chain 'H' and resid 34 through 50 removed outlier: 4.122A pdb=" N THR H 38 " --> pdb=" O GLY H 34 " (cutoff:3.500A) Processing helix chain 'H' and resid 77 through 87 removed outlier: 3.501A pdb=" N GLY H 87 " --> pdb=" O LEU H 83 " (cutoff:3.500A) Processing helix chain 'H' and resid 113 through 115 No H-bonds generated for 'chain 'H' and resid 113 through 115' Processing helix chain 'H' and resid 212 through 228 Processing helix chain 'I' and resid 4 through 8 Processing helix chain 'I' and resid 28 through 36 removed outlier: 3.570A pdb=" N LEU I 32 " --> pdb=" O LEU I 28 " (cutoff:3.500A) Processing helix chain 'I' and resid 49 through 57 removed outlier: 3.586A pdb=" N PHE I 53 " --> pdb=" O LEU I 49 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N SER I 55 " --> pdb=" O ALA I 51 " (cutoff:3.500A) removed outlier: 3.522A pdb=" N VAL I 56 " --> pdb=" O ALA I 52 " (cutoff:3.500A) Processing helix chain 'I' and resid 81 through 89 Processing helix chain 'I' and resid 206 through 213 removed outlier: 4.233A pdb=" N LEU I 210 " --> pdb=" O ALA I 206 " (cutoff:3.500A) Processing helix chain 'I' and resid 216 through 224 Processing helix chain 'I' and resid 242 through 247 removed outlier: 3.529A pdb=" N LEU I 246 " --> pdb=" O VAL I 242 " (cutoff:3.500A) Processing helix chain 'I' and resid 270 through 280 Processing helix chain 'I' and resid 318 through 327 Processing helix chain 'I' and resid 346 through 354 Processing helix chain 'I' and resid 358 through 371 Processing helix chain 'I' and resid 379 through 390 removed outlier: 3.524A pdb=" N LEU I 388 " --> pdb=" O LEU I 384 " (cutoff:3.500A) removed outlier: 4.082A pdb=" N PHE I 389 " --> pdb=" O PHE I 385 " (cutoff:3.500A) Processing helix chain 'I' and resid 397 through 409 removed outlier: 3.506A pdb=" N SER I 408 " --> pdb=" O LYS I 404 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N LEU I 409 " --> pdb=" O PHE I 405 " (cutoff:3.500A) Processing helix chain 'I' and resid 421 through 438 removed outlier: 4.112A pdb=" N ILE I 425 " --> pdb=" O SER I 421 " (cutoff:3.500A) Processing helix chain 'I' and resid 455 through 480 Processing helix chain 'I' and resid 495 through 508 removed outlier: 3.805A pdb=" N SER I 499 " --> pdb=" O ALA I 495 " (cutoff:3.500A) Processing helix chain 'I' and resid 519 through 525 Processing helix chain 'I' and resid 610 through 614 removed outlier: 3.900A pdb=" N TYR I 614 " --> pdb=" O GLU I 611 " (cutoff:3.500A) Processing helix chain 'I' and resid 670 through 674 Processing helix chain 'I' and resid 675 through 686 Processing helix chain 'I' and resid 687 through 689 No H-bonds generated for 'chain 'I' and resid 687 through 689' Processing helix chain 'I' and resid 704 through 712 removed outlier: 3.530A pdb=" N SER I 712 " --> pdb=" O VAL I 708 " (cutoff:3.500A) Processing helix chain 'I' and resid 820 through 825 Processing helix chain 'I' and resid 858 through 863 removed outlier: 3.712A pdb=" N SER I 863 " --> pdb=" O ALA I 860 " (cutoff:3.500A) Processing helix chain 'I' and resid 898 through 907 Processing helix chain 'I' and resid 944 through 981 removed outlier: 3.908A pdb=" N LEU I 964 " --> pdb=" O LEU I 960 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N SER I 973 " --> pdb=" O ALA I 969 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N ALA I 981 " --> pdb=" O ALA I 977 " (cutoff:3.500A) Processing helix chain 'I' and resid 1005 through 1037 removed outlier: 3.577A pdb=" N THR I1037 " --> pdb=" O ARG I1033 " (cutoff:3.500A) Processing helix chain 'I' and resid 1081 through 1085 removed outlier: 3.504A pdb=" N ASP I1084 " --> pdb=" O PRO I1081 " (cutoff:3.500A) removed outlier: 3.636A pdb=" N MET I1085 " --> pdb=" O ILE I1082 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 1081 through 1085' Processing helix chain 'I' and resid 1101 through 1106 removed outlier: 4.703A pdb=" N SER I1105 " --> pdb=" O LEU I1101 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ARG I1106 " --> pdb=" O GLY I1102 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 1101 through 1106' Processing helix chain 'I' and resid 1109 through 1134 removed outlier: 3.715A pdb=" N HIS I1116 " --> pdb=" O ILE I1112 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N MET I1131 " --> pdb=" O LYS I1127 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N LEU I1132 " --> pdb=" O ILE I1128 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N GLN I1134 " --> pdb=" O ALA I1130 " (cutoff:3.500A) Processing helix chain 'I' and resid 1137 through 1151 removed outlier: 3.844A pdb=" N LEU I1141 " --> pdb=" O GLU I1137 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N LEU I1151 " --> pdb=" O ARG I1147 " (cutoff:3.500A) Processing helix chain 'I' and resid 1171 through 1176 removed outlier: 3.595A pdb=" N ASN I1175 " --> pdb=" O ARG I1171 " (cutoff:3.500A) Processing helix chain 'I' and resid 1191 through 1202 Processing helix chain 'I' and resid 1238 through 1242 Processing helix chain 'I' and resid 1272 through 1281 Processing helix chain 'I' and resid 1283 through 1292 removed outlier: 3.812A pdb=" N LEU I1287 " --> pdb=" O ALA I1283 " (cutoff:3.500A) Processing helix chain 'I' and resid 1299 through 1309 removed outlier: 3.532A pdb=" N LYS I1303 " --> pdb=" O ASN I1299 " (cutoff:3.500A) Processing helix chain 'I' and resid 1320 through 1332 removed outlier: 3.896A pdb=" N LEU I1326 " --> pdb=" O SER I1322 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N LYS I1328 " --> pdb=" O ASN I1324 " (cutoff:3.500A) removed outlier: 3.563A pdb=" N GLU I1329 " --> pdb=" O VAL I1325 " (cutoff:3.500A) Processing helix chain 'J' and resid 26 through 34 Processing helix chain 'J' and resid 58 through 63 Processing helix chain 'J' and resid 94 through 100 Processing helix chain 'J' and resid 114 through 117 Processing helix chain 'J' and resid 122 through 129 Processing helix chain 'J' and resid 131 through 140 Processing helix chain 'J' and resid 161 through 172 removed outlier: 4.062A pdb=" N LEU J 166 " --> pdb=" O GLU J 162 " (cutoff:3.500A) Processing helix chain 'J' and resid 181 through 192 removed outlier: 3.518A pdb=" N ILE J 185 " --> pdb=" O GLY J 181 " (cutoff:3.500A) removed outlier: 3.935A pdb=" N ALA J 187 " --> pdb=" O GLU J 183 " (cutoff:3.500A) Processing helix chain 'J' and resid 193 through 208 Processing helix chain 'J' and resid 210 through 231 removed outlier: 3.835A pdb=" N LYS J 215 " --> pdb=" O GLU J 211 " (cutoff:3.500A) removed outlier: 3.894A pdb=" N LYS J 216 " --> pdb=" O THR J 212 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N GLY J 231 " --> pdb=" O PHE J 227 " (cutoff:3.500A) Processing helix chain 'J' and resid 233 through 236 Processing helix chain 'J' and resid 246 through 250 Processing helix chain 'J' and resid 255 through 259 removed outlier: 3.856A pdb=" N GLY J 258 " --> pdb=" O LEU J 255 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ARG J 259 " --> pdb=" O ASP J 256 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 255 through 259' Processing helix chain 'J' and resid 263 through 286 removed outlier: 4.438A pdb=" N ASP J 267 " --> pdb=" O SER J 263 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N ARG J 275 " --> pdb=" O ARG J 271 " (cutoff:3.500A) Processing helix chain 'J' and resid 288 through 308 removed outlier: 3.501A pdb=" N VAL J 292 " --> pdb=" O PRO J 288 " (cutoff:3.500A) Processing helix chain 'J' and resid 326 through 332 removed outlier: 3.732A pdb=" N ILE J 331 " --> pdb=" O LEU J 327 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LYS J 332 " --> pdb=" O ALA J 328 " (cutoff:3.500A) Processing helix chain 'J' and resid 339 through 343 Processing helix chain 'J' and resid 370 through 377 removed outlier: 3.656A pdb=" N GLU J 375 " --> pdb=" O LYS J 371 " (cutoff:3.500A) removed outlier: 3.655A pdb=" N LEU J 376 " --> pdb=" O MET J 372 " (cutoff:3.500A) Processing helix chain 'J' and resid 377 through 389 Processing helix chain 'J' and resid 393 through 404 Processing helix chain 'J' and resid 405 through 417 removed outlier: 4.135A pdb=" N TRP J 409 " --> pdb=" O GLU J 405 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N ASP J 410 " --> pdb=" O ALA J 406 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ARG J 417 " --> pdb=" O ASP J 413 " (cutoff:3.500A) Processing helix chain 'J' and resid 430 through 432 No H-bonds generated for 'chain 'J' and resid 430 through 432' Processing helix chain 'J' and resid 453 through 458 Processing helix chain 'J' and resid 473 through 483 Processing helix chain 'J' and resid 504 through 514 removed outlier: 3.573A pdb=" N LEU J 508 " --> pdb=" O GLN J 504 " (cutoff:3.500A) Processing helix chain 'J' and resid 529 through 540 Processing helix chain 'J' and resid 574 through 580 Processing helix chain 'J' and resid 588 through 593 Processing helix chain 'J' and resid 597 through 612 removed outlier: 3.971A pdb=" N ILE J 601 " --> pdb=" O GLY J 597 " (cutoff:3.500A) removed outlier: 3.806A pdb=" N SER J 602 " --> pdb=" O LYS J 598 " (cutoff:3.500A) Processing helix chain 'J' and resid 614 through 636 removed outlier: 3.517A pdb=" N ARG J 634 " --> pdb=" O ALA J 630 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N SER J 635 " --> pdb=" O TYR J 631 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N GLY J 636 " --> pdb=" O ALA J 632 " (cutoff:3.500A) Processing helix chain 'J' and resid 649 through 670 Processing helix chain 'J' and resid 674 through 703 removed outlier: 4.039A pdb=" N THR J 703 " --> pdb=" O ASP J 699 " (cutoff:3.500A) Processing helix chain 'J' and resid 720 through 728 Processing helix chain 'J' and resid 733 through 741 Processing helix chain 'J' and resid 768 through 804 removed outlier: 3.507A pdb=" N TYR J 772 " --> pdb=" O ASN J 768 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N PHE J 773 " --> pdb=" O VAL J 769 " (cutoff:3.500A) removed outlier: 3.902A pdb=" N ILE J 774 " --> pdb=" O LEU J 770 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N ALA J 787 " --> pdb=" O LEU J 783 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N GLY J 794 " --> pdb=" O THR J 790 " (cutoff:3.500A) removed outlier: 3.758A pdb=" N TYR J 795 " --> pdb=" O ALA J 791 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N ALA J 804 " --> pdb=" O LEU J 800 " (cutoff:3.500A) Processing helix chain 'J' and resid 834 through 840 removed outlier: 3.710A pdb=" N ARG J 838 " --> pdb=" O PRO J 834 " (cutoff:3.500A) Processing helix chain 'J' and resid 865 through 874 Processing helix chain 'J' and resid 884 through 888 Processing helix chain 'J' and resid 896 through 900 Processing helix chain 'J' and resid 914 through 925 Processing helix chain 'J' and resid 926 through 929 Processing helix chain 'J' and resid 1137 through 1147 Processing helix chain 'J' and resid 1216 through 1224 Processing helix chain 'J' and resid 1225 through 1244 removed outlier: 4.012A pdb=" N GLN J1244 " --> pdb=" O VAL J1240 " (cutoff:3.500A) Processing helix chain 'J' and resid 1249 through 1259 removed outlier: 4.559A pdb=" N ILE J1253 " --> pdb=" O ASN J1249 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N GLN J1259 " --> pdb=" O VAL J1255 " (cutoff:3.500A) Processing helix chain 'J' and resid 1282 through 1296 Processing helix chain 'J' and resid 1318 through 1326 removed outlier: 3.820A pdb=" N SER J1324 " --> pdb=" O ILE J1320 " (cutoff:3.500A) removed outlier: 4.055A pdb=" N PHE J1325 " --> pdb=" O SER J1321 " (cutoff:3.500A) Processing helix chain 'J' and resid 1327 through 1339 Processing helix chain 'J' and resid 1347 through 1354 Processing helix chain 'J' and resid 1361 through 1375 removed outlier: 4.720A pdb=" N TYR J1365 " --> pdb=" O THR J1361 " (cutoff:3.500A) Processing helix chain 'K' and resid 7 through 14 Processing helix chain 'K' and resid 15 through 32 removed outlier: 4.006A pdb=" N VAL K 20 " --> pdb=" O ARG K 16 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N LEU K 21 " --> pdb=" O PHE K 17 " (cutoff:3.500A) removed outlier: 3.754A pdb=" N MET K 30 " --> pdb=" O ARG K 26 " (cutoff:3.500A) Processing helix chain 'K' and resid 45 through 57 Processing helix chain 'K' and resid 60 through 76 Processing helix chain 'L' and resid 8 through 20 Processing helix chain 'L' and resid 25 through 30 removed outlier: 3.614A pdb=" N HIS L 30 " --> pdb=" O GLU L 26 " (cutoff:3.500A) Processing helix chain 'L' and resid 37 through 52 removed outlier: 3.901A pdb=" N ILE L 41 " --> pdb=" O ASP L 37 " (cutoff:3.500A) Processing helix chain 'L' and resid 75 through 88 removed outlier: 3.770A pdb=" N GLU L 88 " --> pdb=" O LEU L 84 " (cutoff:3.500A) Processing helix chain 'L' and resid 96 through 108 removed outlier: 3.562A pdb=" N VAL L 108 " --> pdb=" O GLU L 104 " (cutoff:3.500A) Processing helix chain 'L' and resid 114 through 125 removed outlier: 3.958A pdb=" N ASP L 118 " --> pdb=" O GLU L 114 " (cutoff:3.500A) Processing helix chain 'L' and resid 128 through 136 removed outlier: 3.661A pdb=" N GLU L 136 " --> pdb=" O CYS L 132 " (cutoff:3.500A) Processing helix chain 'L' and resid 137 through 152 Processing helix chain 'L' and resid 157 through 161 Processing helix chain 'L' and resid 214 through 233 Processing helix chain 'L' and resid 244 through 257 removed outlier: 4.009A pdb=" N GLU L 248 " --> pdb=" O THR L 244 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N LEU L 250 " --> pdb=" O GLN L 246 " (cutoff:3.500A) Processing helix chain 'L' and resid 262 through 289 Processing helix chain 'L' and resid 298 through 305 Processing helix chain 'L' and resid 305 through 310 removed outlier: 4.256A pdb=" N ASN L 309 " --> pdb=" O LEU L 305 " (cutoff:3.500A) Processing helix chain 'L' and resid 319 through 323 removed outlier: 3.643A pdb=" N MET L 322 " --> pdb=" O ALA L 319 " (cutoff:3.500A) removed outlier: 4.036A pdb=" N ASN L 323 " --> pdb=" O ILE L 320 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 319 through 323' Processing helix chain 'L' and resid 326 through 330 removed outlier: 3.534A pdb=" N LYS L 329 " --> pdb=" O TRP L 326 " (cutoff:3.500A) Processing helix chain 'L' and resid 333 through 352 removed outlier: 3.731A pdb=" N VAL L 337 " --> pdb=" O VAL L 333 " (cutoff:3.500A) Processing helix chain 'L' and resid 354 through 392 removed outlier: 3.926A pdb=" N GLU L 378 " --> pdb=" O ARG L 374 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N ALA L 382 " --> pdb=" O GLU L 378 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N ASN L 383 " --> pdb=" O MET L 379 " (cutoff:3.500A) Processing helix chain 'L' and resid 400 through 418 Processing helix chain 'L' and resid 426 through 446 removed outlier: 4.658A pdb=" N THR L 432 " --> pdb=" O SER L 428 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N TRP L 433 " --> pdb=" O THR L 429 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N TRP L 434 " --> pdb=" O TYR L 430 " (cutoff:3.500A) Processing helix chain 'L' and resid 453 through 475 Processing helix chain 'L' and resid 479 through 487 Processing helix chain 'L' and resid 490 through 502 removed outlier: 4.616A pdb=" N LYS L 502 " --> pdb=" O LEU L 498 " (cutoff:3.500A) Processing helix chain 'L' and resid 518 through 523 removed outlier: 3.840A pdb=" N PHE L 522 " --> pdb=" O LEU L 519 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N ILE L 523 " --> pdb=" O GLY L 520 " (cutoff:3.500A) Processing helix chain 'L' and resid 530 through 550 Processing helix chain 'L' and resid 552 through 564 Processing helix chain 'L' and resid 572 through 580 removed outlier: 3.698A pdb=" N PHE L 580 " --> pdb=" O VAL L 576 " (cutoff:3.500A) Processing helix chain 'L' and resid 583 through 600 removed outlier: 3.502A pdb=" N ILE L 587 " --> pdb=" O THR L 583 " (cutoff:3.500A) Processing helix chain 'L' and resid 605 through 612 Processing helix chain 'M' and resid 256 through 261 removed outlier: 3.550A pdb=" N ASP M 259 " --> pdb=" O PRO M 256 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N GLU M 261 " --> pdb=" O ASP M 258 " (cutoff:3.500A) Processing helix chain 'M' and resid 263 through 274 Processing helix chain 'M' and resid 278 through 283 removed outlier: 3.918A pdb=" N GLN M 283 " --> pdb=" O GLY M 279 " (cutoff:3.500A) Processing helix chain 'M' and resid 285 through 291 Processing helix chain 'M' and resid 296 through 310 Processing sheet with id=AA1, first strand: chain 'G' and resid 17 through 18 removed outlier: 3.823A pdb=" N GLU G 17 " --> pdb=" O LYS G 25 " (cutoff:3.500A) removed outlier: 5.516A pdb=" N HIS G 23 " --> pdb=" O THR G 207 " (cutoff:3.500A) removed outlier: 7.133A pdb=" N THR G 207 " --> pdb=" O HIS G 23 " (cutoff:3.500A) removed outlier: 5.319A pdb=" N LYS G 25 " --> pdb=" O MET G 205 " (cutoff:3.500A) removed outlier: 7.274A pdb=" N MET G 205 " --> pdb=" O LYS G 25 " (cutoff:3.500A) removed outlier: 5.878A pdb=" N THR G 27 " --> pdb=" O ILE G 203 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N ILE G 203 " --> pdb=" O THR G 27 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N GLU G 29 " --> pdb=" O LEU G 201 " (cutoff:3.500A) removed outlier: 4.753A pdb=" N LEU G 201 " --> pdb=" O GLU G 29 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N GLU G 204 " --> pdb=" O ALA G 184 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N ARG G 182 " --> pdb=" O GLU G 206 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'G' and resid 53 through 58 removed outlier: 6.752A pdb=" N LYS G 145 " --> pdb=" O THR G 57 " (cutoff:3.500A) removed outlier: 3.536A pdb=" N LEU G 102 " --> pdb=" O MET G 142 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'G' and resid 108 through 110 removed outlier: 3.509A pdb=" N VAL G 110 " --> pdb=" O CYS G 131 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'G' and resid 151 through 153 Processing sheet with id=AA5, first strand: chain 'H' and resid 23 through 24 removed outlier: 6.469A pdb=" N GLU H 206 " --> pdb=" O GLU H 181 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'H' and resid 53 through 61 removed outlier: 6.641A pdb=" N LYS H 145 " --> pdb=" O THR H 57 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N VAL H 59 " --> pdb=" O ARG H 143 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N ARG H 143 " --> pdb=" O VAL H 59 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N VAL H 98 " --> pdb=" O VAL H 146 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'H' and resid 109 through 111 removed outlier: 6.699A pdb=" N VAL H 110 " --> pdb=" O ILE H 130 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'H' and resid 187 through 188 Processing sheet with id=AA9, first strand: chain 'I' and resid 13 through 14 removed outlier: 6.999A pdb=" N LYS I 13 " --> pdb=" O ALA I1183 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'I' and resid 58 through 59 removed outlier: 6.823A pdb=" N LYS I 99 " --> pdb=" O VAL I 71 " (cutoff:3.500A) removed outlier: 4.391A pdb=" N TYR I 73 " --> pdb=" O ARG I 97 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N ARG I 97 " --> pdb=" O TYR I 73 " (cutoff:3.500A) removed outlier: 5.001A pdb=" N LEU I 75 " --> pdb=" O PRO I 95 " (cutoff:3.500A) removed outlier: 4.485A pdb=" N GLY I 125 " --> pdb=" O LEU I 96 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N VAL I 98 " --> pdb=" O TYR I 123 " (cutoff:3.500A) removed outlier: 5.412A pdb=" N TYR I 123 " --> pdb=" O VAL I 98 " (cutoff:3.500A) removed outlier: 6.726A pdb=" N LEU I 100 " --> pdb=" O GLU I 121 " (cutoff:3.500A) removed outlier: 5.120A pdb=" N GLU I 121 " --> pdb=" O LEU I 100 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'I' and resid 136 through 137 Processing sheet with id=AB3, first strand: chain 'I' and resid 451 through 454 removed outlier: 6.189A pdb=" N SER I 147 " --> pdb=" O SER I 531 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'I' and resid 154 through 158 Processing sheet with id=AB5, first strand: chain 'I' and resid 195 through 196 Processing sheet with id=AB6, first strand: chain 'I' and resid 580 through 581 removed outlier: 3.549A pdb=" N GLU I 588 " --> pdb=" O GLN I 580 " (cutoff:3.500A) removed outlier: 5.380A pdb=" N GLU I 602 " --> pdb=" O LYS I 593 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'I' and resid 580 through 581 removed outlier: 3.549A pdb=" N GLU I 588 " --> pdb=" O GLN I 580 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'I' and resid 616 through 617 Processing sheet with id=AB9, first strand: chain 'I' and resid 749 through 752 removed outlier: 6.394A pdb=" N ARG I 731 " --> pdb=" O VAL I 727 " (cutoff:3.500A) removed outlier: 4.852A pdb=" N VAL I 727 " --> pdb=" O ARG I 731 " (cutoff:3.500A) removed outlier: 6.828A pdb=" N VAL I 733 " --> pdb=" O GLN I 725 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N GLY I 722 " --> pdb=" O VAL I 777 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'I' and resid 757 through 758 Processing sheet with id=AC2, first strand: chain 'I' and resid 768 through 769 Processing sheet with id=AC3, first strand: chain 'I' and resid 798 through 804 removed outlier: 9.082A pdb=" N ILE I1096 " --> pdb=" O ASN I 799 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N ARG I 801 " --> pdb=" O ILE I1096 " (cutoff:3.500A) removed outlier: 7.673A pdb=" N LEU I1098 " --> pdb=" O ARG I 801 " (cutoff:3.500A) removed outlier: 6.244A pdb=" N ALA I 803 " --> pdb=" O LEU I1098 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU I 817 " --> pdb=" O VAL I1097 " (cutoff:3.500A) removed outlier: 7.159A pdb=" N ILE I 816 " --> pdb=" O SER I1077 " (cutoff:3.500A) removed outlier: 6.550A pdb=" N ILE I1079 " --> pdb=" O ILE I 816 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N VAL I 818 " --> pdb=" O ILE I1079 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ALA I1067 " --> pdb=" O LEU I1233 " (cutoff:3.500A) removed outlier: 4.415A pdb=" N THR I1226 " --> pdb=" O PHE I 804 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'I' and resid 846 through 847 removed outlier: 5.745A pdb=" N THR I 830 " --> pdb=" O LYS I1057 " (cutoff:3.500A) removed outlier: 4.671A pdb=" N LYS I1057 " --> pdb=" O THR I 830 " (cutoff:3.500A) removed outlier: 5.984A pdb=" N HIS I 832 " --> pdb=" O ALA I1055 " (cutoff:3.500A) removed outlier: 4.495A pdb=" N ALA I1055 " --> pdb=" O HIS I 832 " (cutoff:3.500A) removed outlier: 5.825A pdb=" N GLN I 834 " --> pdb=" O TYR I1053 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N TYR I1053 " --> pdb=" O GLN I 834 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N LEU I 836 " --> pdb=" O LYS I1051 " (cutoff:3.500A) removed outlier: 4.404A pdb=" N LYS I1051 " --> pdb=" O LEU I 836 " (cutoff:3.500A) removed outlier: 6.055A pdb=" N CYS I 838 " --> pdb=" O ILE I1049 " (cutoff:3.500A) removed outlier: 4.328A pdb=" N ILE I1049 " --> pdb=" O CYS I 838 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N SER I 840 " --> pdb=" O LEU I1047 " (cutoff:3.500A) removed outlier: 7.918A pdb=" N LEU I1047 " --> pdb=" O THR I 935 " (cutoff:3.500A) removed outlier: 4.837A pdb=" N THR I 935 " --> pdb=" O LEU I1047 " (cutoff:3.500A) removed outlier: 6.621A pdb=" N ILE I1049 " --> pdb=" O VAL I 933 " (cutoff:3.500A) removed outlier: 4.613A pdb=" N VAL I 933 " --> pdb=" O ILE I1049 " (cutoff:3.500A) removed outlier: 6.582A pdb=" N LYS I1051 " --> pdb=" O VAL I 931 " (cutoff:3.500A) removed outlier: 4.295A pdb=" N VAL I 931 " --> pdb=" O LYS I1051 " (cutoff:3.500A) removed outlier: 6.800A pdb=" N TYR I1053 " --> pdb=" O ILE I 929 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N THR I 927 " --> pdb=" O ALA I1055 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'I' and resid 882 through 884 removed outlier: 6.912A pdb=" N LEU I 918 " --> pdb=" O LEU I 883 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'I' and resid 887 through 889 Processing sheet with id=AC7, first strand: chain 'I' and resid 1087 through 1088 Processing sheet with id=AC8, first strand: chain 'I' and resid 1244 through 1246 removed outlier: 6.318A pdb=" N CYS J 366 " --> pdb=" O VAL J 440 " (cutoff:3.500A) removed outlier: 6.968A pdb=" N ILE J 442 " --> pdb=" O CYS J 366 " (cutoff:3.500A) removed outlier: 5.632A pdb=" N LEU J 368 " --> pdb=" O ILE J 442 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'I' and resid 1244 through 1246 removed outlier: 7.575A pdb=" N ILE J 447 " --> pdb=" O ARG J 352 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N VAL J 354 " --> pdb=" O ILE J 447 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'I' and resid 1268 through 1269 removed outlier: 3.507A pdb=" N GLN I1268 " --> pdb=" O VAL J 347 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'I' and resid 1335 through 1340 removed outlier: 3.507A pdb=" N ALA J 19 " --> pdb=" O GLU I1340 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'J' and resid 103 through 112 removed outlier: 6.660A pdb=" N THR J 240 " --> pdb=" O LEU J 107 " (cutoff:3.500A) removed outlier: 10.251A pdb=" N SER J 109 " --> pdb=" O ILE J 238 " (cutoff:3.500A) removed outlier: 9.973A pdb=" N ILE J 238 " --> pdb=" O SER J 109 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'J' and resid 159 through 160 removed outlier: 3.841A pdb=" N TYR J 144 " --> pdb=" O LEU J 160 " (cutoff:3.500A) removed outlier: 7.435A pdb=" N ASP J 177 " --> pdb=" O ILE J 147 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'J' and resid 261 through 262 Processing sheet with id=AD6, first strand: chain 'J' and resid 547 through 556 Processing sheet with id=AD7, first strand: chain 'J' and resid 706 through 707 Processing sheet with id=AD8, first strand: chain 'J' and resid 809 through 811 removed outlier: 5.969A pdb=" N VAL J 894 " --> pdb=" O VAL J 809 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N GLU J 811 " --> pdb=" O VAL J 894 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD8 Processing sheet with id=AD9, first strand: chain 'J' and resid 820 through 822 Processing sheet with id=AE1, first strand: chain 'J' and resid 825 through 826 removed outlier: 7.165A pdb=" N VAL J 825 " --> pdb=" O LYS J 832 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'J' and resid 949 through 951 Processing sheet with id=AE3, first strand: chain 'J' and resid 957 through 961 removed outlier: 6.998A pdb=" N LEU J 982 " --> pdb=" O SER J 994 " (cutoff:3.500A) removed outlier: 4.730A pdb=" N SER J 994 " --> pdb=" O LEU J 982 " (cutoff:3.500A) removed outlier: 6.585A pdb=" N LEU J 984 " --> pdb=" O LYS J 992 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'J' and resid 965 through 966 removed outlier: 3.606A pdb=" N VAL J 974 " --> pdb=" O VAL J 966 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'J' and resid 1034 through 1038 Processing sheet with id=AE6, first strand: chain 'J' and resid 1047 through 1051 Processing sheet with id=AE7, first strand: chain 'J' and resid 1106 through 1107 Processing sheet with id=AE8, first strand: chain 'J' and resid 1175 through 1178 Processing sheet with id=AE9, first strand: chain 'J' and resid 1279 through 1281 removed outlier: 4.313A pdb=" N LYS J1263 " --> pdb=" O ASP J1305 " (cutoff:3.500A) removed outlier: 7.005A pdb=" N THR J1301 " --> pdb=" O VAL J1267 " (cutoff:3.500A) 1217 hydrogen bonds defined for protein. 3417 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 99 hydrogen bonds 198 hydrogen bond angles 0 basepair planarities 40 basepair parallelities 62 stacking parallelities Total time for adding SS restraints: 16.65 Time building geometry restraints manager: 14.21 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 10537 1.34 - 1.46: 6451 1.46 - 1.58: 14983 1.58 - 1.70: 170 1.70 - 1.83: 250 Bond restraints: 32391 Sorted by residual: bond pdb=" C19 1N7 J1504 " pdb=" C3 1N7 J1504 " ideal model delta sigma weight residual 1.532 1.825 -0.293 2.00e-02 2.50e+03 2.15e+02 bond pdb=" C19 1N7 I1401 " pdb=" C3 1N7 I1401 " ideal model delta sigma weight residual 1.532 1.825 -0.293 2.00e-02 2.50e+03 2.15e+02 bond pdb=" C19 1N7 I1402 " pdb=" C3 1N7 I1402 " ideal model delta sigma weight residual 1.532 1.824 -0.292 2.00e-02 2.50e+03 2.14e+02 bond pdb=" C19 1N7 L 701 " pdb=" C3 1N7 L 701 " ideal model delta sigma weight residual 1.532 1.823 -0.291 2.00e-02 2.50e+03 2.12e+02 bond pdb=" C3 1N7 J1504 " pdb=" C4 1N7 J1504 " ideal model delta sigma weight residual 1.532 1.734 -0.202 2.00e-02 2.50e+03 1.02e+02 ... (remaining 32386 not shown) Histogram of bond angle deviations from ideal: 99.28 - 106.24: 1214 106.24 - 113.19: 17978 113.19 - 120.15: 11598 120.15 - 127.10: 12897 127.10 - 134.06: 423 Bond angle restraints: 44110 Sorted by residual: angle pdb=" N VAL I 547 " pdb=" CA VAL I 547 " pdb=" C VAL I 547 " ideal model delta sigma weight residual 112.29 108.50 3.79 9.40e-01 1.13e+00 1.63e+01 angle pdb=" N SER J 948 " pdb=" CA SER J 948 " pdb=" C SER J 948 " ideal model delta sigma weight residual 111.00 121.53 -10.53 2.80e+00 1.28e-01 1.41e+01 angle pdb=" N ILE I 39 " pdb=" CA ILE I 39 " pdb=" C ILE I 39 " ideal model delta sigma weight residual 112.12 108.99 3.13 8.40e-01 1.42e+00 1.39e+01 angle pdb=" N VAL L 36 " pdb=" CA VAL L 36 " pdb=" C VAL L 36 " ideal model delta sigma weight residual 111.90 108.94 2.96 8.10e-01 1.52e+00 1.34e+01 angle pdb=" C GLU I 892 " pdb=" CA GLU I 892 " pdb=" CB GLU I 892 " ideal model delta sigma weight residual 115.79 111.55 4.24 1.19e+00 7.06e-01 1.27e+01 ... (remaining 44105 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 30.79: 19103 30.79 - 61.59: 858 61.59 - 92.38: 25 92.38 - 123.18: 3 123.18 - 153.97: 2 Dihedral angle restraints: 19991 sinusoidal: 8966 harmonic: 11025 Sorted by residual: dihedral pdb=" CA LEU J 120 " pdb=" C LEU J 120 " pdb=" N PRO J 121 " pdb=" CA PRO J 121 " ideal model delta harmonic sigma weight residual 180.00 123.03 56.97 0 5.00e+00 4.00e-02 1.30e+02 dihedral pdb=" CA PHE I 57 " pdb=" C PHE I 57 " pdb=" N PRO I 58 " pdb=" CA PRO I 58 " ideal model delta harmonic sigma weight residual 180.00 128.41 51.59 0 5.00e+00 4.00e-02 1.06e+02 dihedral pdb=" CA LYS J 585 " pdb=" C LYS J 585 " pdb=" N GLY J 586 " pdb=" CA GLY J 586 " ideal model delta harmonic sigma weight residual -180.00 -137.55 -42.45 0 5.00e+00 4.00e-02 7.21e+01 ... (remaining 19988 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.089: 4767 0.089 - 0.179: 281 0.179 - 0.268: 9 0.268 - 0.358: 6 0.358 - 0.447: 6 Chirality restraints: 5069 Sorted by residual: chirality pdb=" CA SER J 948 " pdb=" N SER J 948 " pdb=" C SER J 948 " pdb=" CB SER J 948 " both_signs ideal model delta sigma weight residual False 2.51 2.06 0.45 2.00e-01 2.50e+01 4.99e+00 chirality pdb=" C19 1N7 J1504 " pdb=" C18 1N7 J1504 " pdb=" C2 1N7 J1504 " pdb=" C3 1N7 J1504 " both_signs ideal model delta sigma weight residual False -2.53 -2.98 0.45 2.00e-01 2.50e+01 4.96e+00 chirality pdb=" C19 1N7 I1402 " pdb=" C18 1N7 I1402 " pdb=" C2 1N7 I1402 " pdb=" C3 1N7 I1402 " both_signs ideal model delta sigma weight residual False -2.53 -2.97 0.44 2.00e-01 2.50e+01 4.78e+00 ... (remaining 5066 not shown) Planarity restraints: 5462 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LEU J 120 " -0.046 5.00e-02 4.00e+02 6.90e-02 7.63e+00 pdb=" N PRO J 121 " 0.119 5.00e-02 4.00e+02 pdb=" CA PRO J 121 " -0.036 5.00e-02 4.00e+02 pdb=" CD PRO J 121 " -0.038 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C SER G 178 " 0.034 5.00e-02 4.00e+02 5.10e-02 4.16e+00 pdb=" N PRO G 179 " -0.088 5.00e-02 4.00e+02 pdb=" CA PRO G 179 " 0.026 5.00e-02 4.00e+02 pdb=" CD PRO G 179 " 0.028 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS I 697 " 0.028 5.00e-02 4.00e+02 4.19e-02 2.80e+00 pdb=" N PRO I 698 " -0.072 5.00e-02 4.00e+02 pdb=" CA PRO I 698 " 0.021 5.00e-02 4.00e+02 pdb=" CD PRO I 698 " 0.023 5.00e-02 4.00e+02 ... (remaining 5459 not shown) Histogram of nonbonded interaction distances: 2.01 - 2.58: 336 2.58 - 3.16: 27810 3.16 - 3.74: 47036 3.74 - 4.32: 65622 4.32 - 4.90: 109304 Nonbonded interactions: 250108 Sorted by model distance: nonbonded pdb=" O PRO L 601 " pdb=" OG SER L 602 " model vdw 2.005 3.040 nonbonded pdb=" OG SER J1058 " pdb=" OE1 GLN J1108 " model vdw 2.013 3.040 nonbonded pdb=" OG SER I 318 " pdb=" OD1 ASP I 320 " model vdw 2.017 3.040 nonbonded pdb=" O LYS J 964 " pdb=" OG1 THR J 976 " model vdw 2.057 3.040 nonbonded pdb=" O VAL G 5 " pdb=" OG1 THR G 6 " model vdw 2.073 3.040 ... (remaining 250103 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 'G' and ((resid 4 and (name N or name CA or name C or name O or name CB ) \ ) or resid 5 through 158 or resid 171 through 233 or (resid 234 and (name N or n \ ame CA or name C or name O or name CB )))) selection = chain 'H' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.060 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.040 Extract box with map and model: 1.210 Check model and map are aligned: 0.220 Set scattering table: 0.290 Process input model: 101.430 Find NCS groups from input model: 0.740 Set up NCS constraints: 0.150 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:3.150 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 112.300 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4598 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 0.293 32391 Z= 0.369 Angle : 0.672 10.527 44110 Z= 0.394 Chirality : 0.046 0.447 5069 Planarity : 0.004 0.069 5462 Dihedral : 15.482 153.970 12879 Min Nonbonded Distance : 2.005 Molprobity Statistics. All-atom Clashscore : 8.60 Ramachandran Plot: Outliers : 0.21 % Allowed : 7.79 % Favored : 92.00 % Rotamer: Outliers : 4.60 % Allowed : 8.68 % Favored : 86.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.00 % Cis-general : 0.03 % Twisted Proline : 1.33 % Twisted General : 0.05 % 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: -1.74 (0.14), residues: 3801 helix: 0.47 (0.14), residues: 1456 sheet: -2.25 (0.24), residues: 423 loop : -2.24 (0.14), residues: 1922 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP J 409 HIS 0.004 0.001 HIS I 447 PHE 0.007 0.001 PHE J1319 TYR 0.011 0.001 TYR I1281 ARG 0.004 0.000 ARG J 278 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 871 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 150 poor density : 721 time to evaluate : 3.532 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: G 15 ASP cc_start: 0.6512 (OUTLIER) cc_final: 0.5879 (m-30) REVERT: G 214 GLU cc_start: 0.6594 (pt0) cc_final: 0.6285 (tt0) REVERT: H 147 GLN cc_start: 0.5281 (mt0) cc_final: 0.4638 (mt0) REVERT: I 43 PRO cc_start: 0.8790 (Cg_exo) cc_final: 0.8277 (Cg_endo) REVERT: I 47 TYR cc_start: 0.6320 (OUTLIER) cc_final: 0.5860 (p90) REVERT: I 90 VAL cc_start: 0.3334 (OUTLIER) cc_final: 0.3119 (m) REVERT: I 197 ARG cc_start: 0.2146 (OUTLIER) cc_final: 0.1695 (tpp80) REVERT: I 239 MET cc_start: 0.7349 (ttt) cc_final: 0.7137 (mtp) REVERT: I 343 HIS cc_start: 0.6434 (OUTLIER) cc_final: 0.6102 (t-170) REVERT: I 349 GLU cc_start: 0.6620 (mm-30) cc_final: 0.5980 (mp0) REVERT: I 423 ASP cc_start: 0.7326 (m-30) cc_final: 0.7053 (m-30) REVERT: I 699 LEU cc_start: 0.4827 (OUTLIER) cc_final: 0.4621 (tp) REVERT: I 750 ILE cc_start: 0.5954 (OUTLIER) cc_final: 0.5498 (tt) REVERT: I 778 GLU cc_start: 0.6260 (mt-10) cc_final: 0.5656 (mp0) REVERT: I 899 GLU cc_start: 0.6734 (mt-10) cc_final: 0.6223 (mt-10) REVERT: I 1143 GLU cc_start: 0.6886 (OUTLIER) cc_final: 0.6649 (pp20) REVERT: I 1162 SER cc_start: 0.7516 (m) cc_final: 0.7297 (p) REVERT: I 1172 LEU cc_start: 0.5418 (OUTLIER) cc_final: 0.5090 (tp) REVERT: I 1210 ILE cc_start: 0.5047 (mm) cc_final: 0.4804 (mm) REVERT: I 1253 LEU cc_start: 0.5367 (OUTLIER) cc_final: 0.5161 (tp) REVERT: I 1262 LYS cc_start: 0.6544 (OUTLIER) cc_final: 0.6018 (mtmm) REVERT: J 93 THR cc_start: 0.6517 (OUTLIER) cc_final: 0.6189 (p) REVERT: J 198 CYS cc_start: 0.6643 (OUTLIER) cc_final: 0.6367 (p) REVERT: J 204 GLU cc_start: 0.7374 (OUTLIER) cc_final: 0.6704 (tt0) REVERT: J 506 VAL cc_start: 0.4807 (OUTLIER) cc_final: 0.4252 (p) REVERT: J 1173 ARG cc_start: 0.8130 (ptm160) cc_final: 0.7579 (ptt-90) REVERT: J 1192 LYS cc_start: 0.9116 (mtpp) cc_final: 0.8785 (mtpp) REVERT: J 1230 THR cc_start: 0.5184 (OUTLIER) cc_final: 0.4826 (t) REVERT: J 1258 ARG cc_start: 0.5789 (ttt90) cc_final: 0.5511 (ttt90) REVERT: J 1370 MET cc_start: 0.5784 (tpp) cc_final: 0.5565 (tpp) REVERT: L 144 LEU cc_start: 0.7742 (OUTLIER) cc_final: 0.7301 (pp) REVERT: L 273 MET cc_start: 0.8933 (tpp) cc_final: 0.8625 (tmm) REVERT: L 407 GLU cc_start: 0.5472 (mm-30) cc_final: 0.4869 (mm-30) REVERT: L 474 MET cc_start: 0.7783 (OUTLIER) cc_final: 0.7276 (mtt) REVERT: L 590 ILE cc_start: 0.5680 (mt) cc_final: 0.5032 (mm) REVERT: M 258 ASP cc_start: 0.8329 (OUTLIER) cc_final: 0.8095 (p0) outliers start: 150 outliers final: 45 residues processed: 841 average time/residue: 0.4572 time to fit residues: 597.8803 Evaluate side-chains 524 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 64 poor density : 460 time to evaluate : 3.490 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain G residue 173 VAL Chi-restraints excluded: chain G residue 211 ILE Chi-restraints excluded: chain H residue 38 THR Chi-restraints excluded: chain H residue 98 VAL Chi-restraints excluded: chain H residue 146 VAL Chi-restraints excluded: chain H residue 214 GLU Chi-restraints excluded: chain I residue 39 ILE Chi-restraints excluded: chain I residue 47 TYR Chi-restraints excluded: chain I residue 67 GLU Chi-restraints excluded: chain I residue 90 VAL Chi-restraints excluded: chain I residue 138 ILE Chi-restraints excluded: chain I residue 188 PHE Chi-restraints excluded: chain I residue 197 ARG Chi-restraints excluded: chain I residue 270 THR Chi-restraints excluded: chain I residue 272 ARG Chi-restraints excluded: chain I residue 311 CYS Chi-restraints excluded: chain I residue 331 LYS Chi-restraints excluded: chain I residue 343 HIS Chi-restraints excluded: chain I residue 471 VAL Chi-restraints excluded: chain I residue 524 ILE Chi-restraints excluded: chain I residue 576 SER Chi-restraints excluded: chain I residue 651 ASP Chi-restraints excluded: chain I residue 655 VAL Chi-restraints excluded: chain I residue 699 LEU Chi-restraints excluded: chain I residue 748 ILE Chi-restraints excluded: chain I residue 750 ILE Chi-restraints excluded: chain I residue 800 MET Chi-restraints excluded: chain I residue 830 THR Chi-restraints excluded: chain I residue 1083 GLU Chi-restraints excluded: chain I residue 1143 GLU Chi-restraints excluded: chain I residue 1172 LEU Chi-restraints excluded: chain I residue 1240 ASP Chi-restraints excluded: chain I residue 1253 LEU Chi-restraints excluded: chain I residue 1262 LYS Chi-restraints excluded: chain J residue 93 THR Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 172 PHE Chi-restraints excluded: chain J residue 198 CYS Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 320 ASN Chi-restraints excluded: chain J residue 506 VAL Chi-restraints excluded: chain J residue 518 VAL Chi-restraints excluded: chain J residue 722 ILE Chi-restraints excluded: chain J residue 754 ILE Chi-restraints excluded: chain J residue 796 LEU Chi-restraints excluded: chain J residue 814 CYS Chi-restraints excluded: chain J residue 903 LEU Chi-restraints excluded: chain J residue 1220 ILE Chi-restraints excluded: chain J residue 1230 THR Chi-restraints excluded: chain J residue 1344 LEU Chi-restraints excluded: chain J residue 1366 HIS Chi-restraints excluded: chain L residue 104 GLU Chi-restraints excluded: chain L residue 144 LEU Chi-restraints excluded: chain L residue 165 PHE Chi-restraints excluded: chain L residue 384 LEU Chi-restraints excluded: chain L residue 474 MET Chi-restraints excluded: chain L residue 582 VAL Chi-restraints excluded: chain L residue 587 ILE Chi-restraints excluded: chain L residue 607 LEU Chi-restraints excluded: chain M residue 258 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 388 random chunks: chunk 327 optimal weight: 5.9990 chunk 294 optimal weight: 8.9990 chunk 163 optimal weight: 0.9980 chunk 100 optimal weight: 0.1980 chunk 198 optimal weight: 5.9990 chunk 157 optimal weight: 0.0370 chunk 304 optimal weight: 0.6980 chunk 117 optimal weight: 2.9990 chunk 184 optimal weight: 0.7980 chunk 226 optimal weight: 1.9990 chunk 352 optimal weight: 0.9990 overall best weight: 0.5458 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 66 HIS H 103 ASN I 276 GLN I 649 GLN I 798 GLN I1070 HIS I1116 HIS I1314 GLN J 80 HIS J 113 HIS J 266 ASN J 545 HIS J 593 ASN J 861 ASN J1108 GLN J1126 GLN ** J1249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 409 ASN L 518 HIS M 283 GLN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5926 moved from start: 0.4334 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.096 32391 Z= 0.309 Angle : 0.819 12.644 44110 Z= 0.417 Chirality : 0.048 0.341 5069 Planarity : 0.006 0.087 5462 Dihedral : 15.698 149.432 5477 Min Nonbonded Distance : 2.277 Molprobity Statistics. All-atom Clashscore : 8.42 Ramachandran Plot: Outliers : 0.16 % Allowed : 7.18 % Favored : 92.66 % Rotamer: Outliers : 4.79 % Allowed : 13.47 % Favored : 81.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.00 % Cis-general : 0.03 % Twisted Proline : 1.33 % Twisted General : 0.05 % 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: -1.66 (0.13), residues: 3801 helix: 0.25 (0.13), residues: 1519 sheet: -1.80 (0.24), residues: 445 loop : -2.12 (0.14), residues: 1837 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP J 115 HIS 0.008 0.002 HIS J 364 PHE 0.030 0.002 PHE I 15 TYR 0.027 0.003 TYR J 46 ARG 0.015 0.001 ARG L 279 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 703 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 156 poor density : 547 time to evaluate : 3.355 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: G 72 GLU cc_start: 0.7097 (pm20) cc_final: 0.6896 (tt0) REVERT: G 91 ARG cc_start: 0.6590 (ttp-170) cc_final: 0.6360 (ttt90) REVERT: G 142 MET cc_start: 0.7472 (mtm) cc_final: 0.7270 (mtm) REVERT: H 95 LYS cc_start: 0.7615 (OUTLIER) cc_final: 0.7315 (pttm) REVERT: H 147 GLN cc_start: 0.5268 (mt0) cc_final: 0.5040 (mt0) REVERT: I 23 ASP cc_start: 0.8023 (t0) cc_final: 0.7584 (p0) REVERT: I 39 ILE cc_start: 0.5223 (OUTLIER) cc_final: 0.4973 (mp) REVERT: I 74 ARG cc_start: 0.5411 (ptt180) cc_final: 0.5147 (ptt-90) REVERT: I 121 GLU cc_start: 0.6601 (pp20) cc_final: 0.6228 (pp20) REVERT: I 158 ASP cc_start: 0.6649 (p0) cc_final: 0.6350 (p0) REVERT: I 239 MET cc_start: 0.7291 (ttt) cc_final: 0.6919 (mtt) REVERT: I 315 MET cc_start: 0.6801 (tpp) cc_final: 0.6482 (tpp) REVERT: I 337 PHE cc_start: 0.7615 (t80) cc_final: 0.7129 (t80) REVERT: I 349 GLU cc_start: 0.6568 (mm-30) cc_final: 0.6012 (mp0) REVERT: I 369 MET cc_start: 0.6976 (tmm) cc_final: 0.6398 (ttm) REVERT: I 488 MET cc_start: 0.5506 (mmm) cc_final: 0.5249 (mmp) REVERT: I 653 MET cc_start: 0.8219 (tmm) cc_final: 0.7902 (tpt) REVERT: I 748 ILE cc_start: 0.5690 (OUTLIER) cc_final: 0.4960 (pt) REVERT: I 899 GLU cc_start: 0.6638 (mt-10) cc_final: 0.6185 (mt-10) REVERT: I 1083 GLU cc_start: 0.7694 (OUTLIER) cc_final: 0.7193 (pm20) REVERT: I 1262 LYS cc_start: 0.6004 (OUTLIER) cc_final: 0.5558 (mtmm) REVERT: J 29 MET cc_start: 0.5392 (mmm) cc_final: 0.4809 (mmm) REVERT: J 93 THR cc_start: 0.7461 (OUTLIER) cc_final: 0.7238 (p) REVERT: J 107 LEU cc_start: 0.7534 (mt) cc_final: 0.6900 (mp) REVERT: J 185 ILE cc_start: 0.7377 (mm) cc_final: 0.7153 (mp) REVERT: J 204 GLU cc_start: 0.7710 (OUTLIER) cc_final: 0.7166 (tm-30) REVERT: J 207 GLU cc_start: 0.7368 (OUTLIER) cc_final: 0.6895 (mp0) REVERT: J 284 ASP cc_start: 0.4788 (OUTLIER) cc_final: 0.4399 (m-30) REVERT: J 506 VAL cc_start: 0.5870 (OUTLIER) cc_final: 0.5318 (p) REVERT: J 754 ILE cc_start: 0.6576 (OUTLIER) cc_final: 0.6354 (pt) REVERT: J 1223 LEU cc_start: 0.5702 (OUTLIER) cc_final: 0.5394 (mm) REVERT: J 1275 LEU cc_start: 0.6426 (OUTLIER) cc_final: 0.5187 (mm) REVERT: J 1284 ARG cc_start: 0.6993 (ttt-90) cc_final: 0.6721 (ttt90) REVERT: J 1286 LYS cc_start: 0.6065 (mtmt) cc_final: 0.5802 (ttpp) REVERT: J 1340 LYS cc_start: 0.6135 (mmmt) cc_final: 0.5670 (mtpt) REVERT: J 1370 MET cc_start: 0.5494 (tpp) cc_final: 0.5279 (tpp) REVERT: K 8 ASP cc_start: 0.7098 (t0) cc_final: 0.6717 (t0) REVERT: K 18 ASP cc_start: 0.6482 (t70) cc_final: 0.6071 (m-30) REVERT: L 24 TYR cc_start: 0.6729 (t80) cc_final: 0.6278 (m-80) REVERT: L 27 VAL cc_start: 0.8288 (OUTLIER) cc_final: 0.8022 (m) REVERT: L 102 MET cc_start: 0.6616 (mmp) cc_final: 0.6219 (mmt) REVERT: L 273 MET cc_start: 0.8882 (tpp) cc_final: 0.8131 (tpt) REVERT: L 407 GLU cc_start: 0.5768 (mm-30) cc_final: 0.5104 (mm-30) REVERT: L 474 MET cc_start: 0.7726 (OUTLIER) cc_final: 0.7279 (mtt) REVERT: L 511 ILE cc_start: 0.3529 (OUTLIER) cc_final: 0.3173 (tt) REVERT: M 316 MET cc_start: 0.7915 (ppp) cc_final: 0.6230 (pmm) outliers start: 156 outliers final: 66 residues processed: 667 average time/residue: 0.4234 time to fit residues: 453.9671 Evaluate side-chains 490 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 82 poor density : 408 time to evaluate : 3.203 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 57 THR Chi-restraints excluded: chain G residue 70 THR Chi-restraints excluded: chain G residue 97 GLU Chi-restraints excluded: chain G residue 211 ILE Chi-restraints excluded: chain G residue 212 ASP Chi-restraints excluded: chain H residue 38 THR Chi-restraints excluded: chain H residue 95 LYS Chi-restraints excluded: chain H residue 98 VAL Chi-restraints excluded: chain H residue 101 THR Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 146 VAL Chi-restraints excluded: chain H residue 183 ILE Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 39 ILE Chi-restraints excluded: chain I residue 47 TYR Chi-restraints excluded: chain I residue 67 GLU Chi-restraints excluded: chain I residue 138 ILE Chi-restraints excluded: chain I residue 151 ARG Chi-restraints excluded: chain I residue 188 PHE Chi-restraints excluded: chain I residue 270 THR Chi-restraints excluded: chain I residue 331 LYS Chi-restraints excluded: chain I residue 335 THR Chi-restraints excluded: chain I residue 471 VAL Chi-restraints excluded: chain I residue 519 ASN Chi-restraints excluded: chain I residue 594 VAL Chi-restraints excluded: chain I residue 598 VAL Chi-restraints excluded: chain I residue 723 VAL Chi-restraints excluded: chain I residue 748 ILE Chi-restraints excluded: chain I residue 750 ILE Chi-restraints excluded: chain I residue 765 ILE Chi-restraints excluded: chain I residue 992 LEU Chi-restraints excluded: chain I residue 1083 GLU Chi-restraints excluded: chain I residue 1143 GLU Chi-restraints excluded: chain I residue 1151 LEU Chi-restraints excluded: chain I residue 1182 ILE Chi-restraints excluded: chain I residue 1232 MET Chi-restraints excluded: chain I residue 1262 LYS Chi-restraints excluded: chain I residue 1291 LEU Chi-restraints excluded: chain J residue 43 THR Chi-restraints excluded: chain J residue 93 THR Chi-restraints excluded: chain J residue 126 LEU Chi-restraints excluded: chain J residue 154 LEU Chi-restraints excluded: chain J residue 172 PHE Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 207 GLU Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 284 ASP Chi-restraints excluded: chain J residue 292 VAL Chi-restraints excluded: chain J residue 330 MET Chi-restraints excluded: chain J residue 468 VAL Chi-restraints excluded: chain J residue 506 VAL Chi-restraints excluded: chain J residue 539 SER Chi-restraints excluded: chain J residue 545 HIS Chi-restraints excluded: chain J residue 651 HIS Chi-restraints excluded: chain J residue 754 ILE Chi-restraints excluded: chain J residue 796 LEU Chi-restraints excluded: chain J residue 863 LEU Chi-restraints excluded: chain J residue 882 VAL Chi-restraints excluded: chain J residue 887 SER Chi-restraints excluded: chain J residue 1107 VAL Chi-restraints excluded: chain J residue 1169 THR Chi-restraints excluded: chain J residue 1220 ILE Chi-restraints excluded: chain J residue 1223 LEU Chi-restraints excluded: chain J residue 1244 GLN Chi-restraints excluded: chain J residue 1272 SER Chi-restraints excluded: chain J residue 1275 LEU Chi-restraints excluded: chain J residue 1316 THR Chi-restraints excluded: chain K residue 41 GLU Chi-restraints excluded: chain L residue 23 THR Chi-restraints excluded: chain L residue 27 VAL Chi-restraints excluded: chain L residue 94 THR Chi-restraints excluded: chain L residue 165 PHE Chi-restraints excluded: chain L residue 343 LYS Chi-restraints excluded: chain L residue 474 MET Chi-restraints excluded: chain L residue 505 ILE Chi-restraints excluded: chain L residue 511 ILE Chi-restraints excluded: chain L residue 527 THR Chi-restraints excluded: chain L residue 567 MET Chi-restraints excluded: chain L residue 573 LEU Chi-restraints excluded: chain L residue 580 PHE Chi-restraints excluded: chain L residue 582 VAL Chi-restraints excluded: chain L residue 587 ILE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 388 random chunks: chunk 195 optimal weight: 0.9980 chunk 109 optimal weight: 0.6980 chunk 293 optimal weight: 7.9990 chunk 239 optimal weight: 0.9990 chunk 97 optimal weight: 0.0980 chunk 352 optimal weight: 0.8980 chunk 381 optimal weight: 10.0000 chunk 314 optimal weight: 0.2980 chunk 350 optimal weight: 0.9980 chunk 120 optimal weight: 0.0370 chunk 283 optimal weight: 20.0000 overall best weight: 0.4058 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 128 HIS I 276 GLN I 343 HIS I 798 GLN ** I1220 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 80 HIS J 113 HIS ** J 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 545 HIS ** J1249 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1326 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 338 HIS ** L 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 518 HIS Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6328 moved from start: 0.5657 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.135 32391 Z= 0.232 Angle : 0.654 14.069 44110 Z= 0.331 Chirality : 0.043 0.316 5069 Planarity : 0.005 0.089 5462 Dihedral : 15.009 147.869 5411 Min Nonbonded Distance : 2.232 Molprobity Statistics. All-atom Clashscore : 8.22 Ramachandran Plot: Outliers : 0.13 % Allowed : 5.79 % Favored : 94.08 % Rotamer: Outliers : 3.90 % Allowed : 17.21 % Favored : 78.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.00 % Cis-general : 0.03 % Twisted Proline : 1.33 % Twisted General : 0.05 % 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 (0.14), residues: 3801 helix: 0.78 (0.14), residues: 1511 sheet: -1.56 (0.24), residues: 439 loop : -1.94 (0.14), residues: 1851 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP L 434 HIS 0.046 0.002 HIS J 545 PHE 0.035 0.001 PHE L 221 TYR 0.021 0.001 TYR I1213 ARG 0.014 0.001 ARG J 81 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 600 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 127 poor density : 473 time to evaluate : 3.489 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: G 215 GLU cc_start: 0.7303 (tm-30) cc_final: 0.6291 (tt0) REVERT: H 58 GLU cc_start: 0.6592 (pt0) cc_final: 0.6381 (pt0) REVERT: H 95 LYS cc_start: 0.7627 (pttm) cc_final: 0.7293 (pttm) REVERT: I 23 ASP cc_start: 0.8028 (t0) cc_final: 0.7714 (p0) REVERT: I 29 SER cc_start: 0.7176 (m) cc_final: 0.6749 (p) REVERT: I 47 TYR cc_start: 0.5931 (OUTLIER) cc_final: 0.5199 (p90) REVERT: I 67 GLU cc_start: 0.3915 (OUTLIER) cc_final: 0.3680 (tm-30) REVERT: I 74 ARG cc_start: 0.5774 (ptt180) cc_final: 0.5447 (ptt-90) REVERT: I 121 GLU cc_start: 0.6769 (pp20) cc_final: 0.6203 (pp20) REVERT: I 189 ASP cc_start: 0.3322 (OUTLIER) cc_final: 0.2975 (p0) REVERT: I 239 MET cc_start: 0.7309 (ttt) cc_final: 0.6937 (mtt) REVERT: I 315 MET cc_start: 0.6980 (tpp) cc_final: 0.6175 (tpt) REVERT: I 349 GLU cc_start: 0.7116 (mm-30) cc_final: 0.6548 (mp0) REVERT: I 369 MET cc_start: 0.7170 (tmm) cc_final: 0.6446 (ttm) REVERT: I 458 GLU cc_start: 0.7834 (tt0) cc_final: 0.7376 (tt0) REVERT: I 677 ASN cc_start: 0.7425 (t0) cc_final: 0.7107 (t0) REVERT: I 750 ILE cc_start: 0.7997 (OUTLIER) cc_final: 0.7534 (mt) REVERT: I 785 ASP cc_start: 0.7344 (m-30) cc_final: 0.7060 (m-30) REVERT: I 899 GLU cc_start: 0.6677 (mt-10) cc_final: 0.6470 (mt-10) REVERT: I 1066 MET cc_start: 0.8869 (mmm) cc_final: 0.8574 (mmm) REVERT: I 1143 GLU cc_start: 0.6901 (OUTLIER) cc_final: 0.6067 (mp0) REVERT: I 1174 GLU cc_start: 0.7795 (tp30) cc_final: 0.7085 (tp30) REVERT: I 1262 LYS cc_start: 0.6182 (OUTLIER) cc_final: 0.5716 (mtmt) REVERT: J 37 GLU cc_start: 0.7012 (mp0) cc_final: 0.6244 (mt-10) REVERT: J 185 ILE cc_start: 0.7362 (mm) cc_final: 0.7014 (mp) REVERT: J 267 ASP cc_start: 0.7550 (t0) cc_final: 0.6812 (t0) REVERT: J 271 ARG cc_start: 0.6765 (ttm-80) cc_final: 0.6336 (ttp-110) REVERT: J 382 TYR cc_start: 0.7149 (m-10) cc_final: 0.6870 (m-10) REVERT: J 634 ARG cc_start: 0.7950 (mtt-85) cc_final: 0.7525 (mtp85) REVERT: J 747 MET cc_start: 0.6885 (tpt) cc_final: 0.6501 (tpt) REVERT: J 818 GLU cc_start: 0.7852 (mp0) cc_final: 0.7195 (mp0) REVERT: J 873 GLU cc_start: 0.6997 (OUTLIER) cc_final: 0.6553 (pm20) REVERT: J 1276 GLU cc_start: 0.8308 (mm-30) cc_final: 0.7990 (mm-30) REVERT: J 1279 GLN cc_start: 0.6613 (mt0) cc_final: 0.6340 (mt0) REVERT: J 1284 ARG cc_start: 0.7177 (ttt-90) cc_final: 0.6937 (ttt90) REVERT: J 1286 LYS cc_start: 0.6131 (mtmt) cc_final: 0.5869 (ttpp) REVERT: J 1316 THR cc_start: 0.8816 (OUTLIER) cc_final: 0.8512 (p) REVERT: J 1340 LYS cc_start: 0.6494 (mmmt) cc_final: 0.5890 (mtpt) REVERT: J 1342 ASP cc_start: 0.8131 (t0) cc_final: 0.7866 (t0) REVERT: J 1370 MET cc_start: 0.6096 (tpp) cc_final: 0.5866 (ttm) REVERT: K 8 ASP cc_start: 0.7206 (t0) cc_final: 0.6854 (t0) REVERT: K 16 ARG cc_start: 0.6601 (ttm110) cc_final: 0.6351 (ttm-80) REVERT: K 18 ASP cc_start: 0.6747 (t70) cc_final: 0.6308 (m-30) REVERT: L 24 TYR cc_start: 0.6709 (t80) cc_final: 0.6299 (m-80) REVERT: L 27 VAL cc_start: 0.8427 (OUTLIER) cc_final: 0.8053 (m) REVERT: L 273 MET cc_start: 0.8551 (tpp) cc_final: 0.8148 (tpp) REVERT: L 474 MET cc_start: 0.7924 (OUTLIER) cc_final: 0.7286 (mtt) REVERT: L 489 MET cc_start: 0.4803 (mtt) cc_final: 0.4587 (mtt) REVERT: L 567 MET cc_start: 0.5561 (OUTLIER) cc_final: 0.4807 (ttt) REVERT: M 260 LEU cc_start: 0.8060 (tt) cc_final: 0.7711 (mt) REVERT: M 295 LEU cc_start: 0.7035 (OUTLIER) cc_final: 0.6704 (pt) REVERT: M 316 MET cc_start: 0.7731 (ppp) cc_final: 0.7342 (pmm) outliers start: 127 outliers final: 63 residues processed: 566 average time/residue: 0.3917 time to fit residues: 365.4214 Evaluate side-chains 464 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 75 poor density : 389 time to evaluate : 3.219 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 64 VAL Chi-restraints excluded: chain G residue 130 ILE Chi-restraints excluded: chain H residue 79 LEU Chi-restraints excluded: chain H residue 98 VAL Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 146 VAL Chi-restraints excluded: chain H residue 153 VAL Chi-restraints excluded: chain H residue 183 ILE Chi-restraints excluded: chain I residue 36 GLN Chi-restraints excluded: chain I residue 47 TYR Chi-restraints excluded: chain I residue 67 GLU Chi-restraints excluded: chain I residue 138 ILE Chi-restraints excluded: chain I residue 188 PHE Chi-restraints excluded: chain I residue 189 ASP Chi-restraints excluded: chain I residue 270 THR Chi-restraints excluded: chain I residue 331 LYS Chi-restraints excluded: chain I residue 335 THR Chi-restraints excluded: chain I residue 400 VAL Chi-restraints excluded: chain I residue 471 VAL Chi-restraints excluded: chain I residue 561 ILE Chi-restraints excluded: chain I residue 568 ASN Chi-restraints excluded: chain I residue 594 VAL Chi-restraints excluded: chain I residue 598 VAL Chi-restraints excluded: chain I residue 600 THR Chi-restraints excluded: chain I residue 655 VAL Chi-restraints excluded: chain I residue 723 VAL Chi-restraints excluded: chain I residue 748 ILE Chi-restraints excluded: chain I residue 750 ILE Chi-restraints excluded: chain I residue 768 MET Chi-restraints excluded: chain I residue 799 ASN Chi-restraints excluded: chain I residue 893 THR Chi-restraints excluded: chain I residue 992 LEU Chi-restraints excluded: chain I residue 1083 GLU Chi-restraints excluded: chain I residue 1143 GLU Chi-restraints excluded: chain I residue 1151 LEU Chi-restraints excluded: chain I residue 1262 LYS Chi-restraints excluded: chain I residue 1291 LEU Chi-restraints excluded: chain J residue 93 THR Chi-restraints excluded: chain J residue 126 LEU Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 172 PHE Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 253 VAL Chi-restraints excluded: chain J residue 292 VAL Chi-restraints excluded: chain J residue 357 VAL Chi-restraints excluded: chain J residue 468 VAL Chi-restraints excluded: chain J residue 470 VAL Chi-restraints excluded: chain J residue 487 THR Chi-restraints excluded: chain J residue 506 VAL Chi-restraints excluded: chain J residue 545 HIS Chi-restraints excluded: chain J residue 568 SER Chi-restraints excluded: chain J residue 591 ILE Chi-restraints excluded: chain J residue 625 MET Chi-restraints excluded: chain J residue 651 HIS Chi-restraints excluded: chain J residue 873 GLU Chi-restraints excluded: chain J residue 887 SER Chi-restraints excluded: chain J residue 1272 SER Chi-restraints excluded: chain J residue 1316 THR Chi-restraints excluded: chain J residue 1366 HIS Chi-restraints excluded: chain K residue 58 LEU Chi-restraints excluded: chain L residue 23 THR Chi-restraints excluded: chain L residue 27 VAL Chi-restraints excluded: chain L residue 94 THR Chi-restraints excluded: chain L residue 95 THR Chi-restraints excluded: chain L residue 107 THR Chi-restraints excluded: chain L residue 165 PHE Chi-restraints excluded: chain L residue 341 LEU Chi-restraints excluded: chain L residue 474 MET Chi-restraints excluded: chain L residue 547 VAL Chi-restraints excluded: chain L residue 559 LEU Chi-restraints excluded: chain L residue 567 MET Chi-restraints excluded: chain L residue 573 LEU Chi-restraints excluded: chain L residue 580 PHE Chi-restraints excluded: chain L residue 582 VAL Chi-restraints excluded: chain M residue 295 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 388 random chunks: chunk 348 optimal weight: 5.9990 chunk 265 optimal weight: 0.0670 chunk 183 optimal weight: 2.9990 chunk 39 optimal weight: 0.0770 chunk 168 optimal weight: 3.9990 chunk 237 optimal weight: 1.9990 chunk 354 optimal weight: 6.9990 chunk 375 optimal weight: 30.0000 chunk 185 optimal weight: 0.9990 chunk 335 optimal weight: 30.0000 chunk 101 optimal weight: 0.9990 overall best weight: 0.8282 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 127 GLN I 273 HIS I 518 ASN I1220 GLN J 80 HIS ** J 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 488 ASN ** J 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J1195 GLN J1249 ASN J1326 GLN L 301 ASN L 331 HIS L 396 ASN ** L 409 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 446 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6883 moved from start: 0.7991 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.096 32391 Z= 0.298 Angle : 0.729 12.326 44110 Z= 0.370 Chirality : 0.045 0.229 5069 Planarity : 0.006 0.107 5462 Dihedral : 14.907 148.865 5395 Min Nonbonded Distance : 2.176 Molprobity Statistics. All-atom Clashscore : 7.17 Ramachandran Plot: Outliers : 0.16 % Allowed : 7.05 % Favored : 92.79 % Rotamer: Outliers : 5.03 % Allowed : 17.30 % Favored : 77.67 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 2.00 % Cis-general : 0.03 % Twisted Proline : 1.33 % Twisted General : 0.03 % 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: -1.17 (0.13), residues: 3801 helix: 0.67 (0.13), residues: 1513 sheet: -1.45 (0.24), residues: 435 loop : -1.88 (0.14), residues: 1853 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP L 315 HIS 0.047 0.002 HIS J 545 PHE 0.020 0.002 PHE L 316 TYR 0.019 0.002 TYR I 123 ARG 0.015 0.001 ARG L 373 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 638 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 164 poor density : 474 time to evaluate : 3.433 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: G 15 ASP cc_start: 0.6345 (OUTLIER) cc_final: 0.5815 (m-30) REVERT: G 168 ILE cc_start: 0.7701 (mm) cc_final: 0.7450 (mm) REVERT: G 215 GLU cc_start: 0.7180 (tm-30) cc_final: 0.6567 (tt0) REVERT: H 58 GLU cc_start: 0.7046 (pt0) cc_final: 0.6614 (pt0) REVERT: H 80 GLU cc_start: 0.7557 (tp30) cc_final: 0.7042 (tp30) REVERT: H 95 LYS cc_start: 0.7850 (OUTLIER) cc_final: 0.7527 (pttm) REVERT: H 204 GLU cc_start: 0.8170 (tt0) cc_final: 0.7734 (mt-10) REVERT: I 23 ASP cc_start: 0.8186 (t0) cc_final: 0.7891 (m-30) REVERT: I 29 SER cc_start: 0.7598 (m) cc_final: 0.7106 (p) REVERT: I 39 ILE cc_start: 0.6808 (OUTLIER) cc_final: 0.6487 (mp) REVERT: I 47 TYR cc_start: 0.6239 (OUTLIER) cc_final: 0.5425 (p90) REVERT: I 74 ARG cc_start: 0.6756 (ptt180) cc_final: 0.6457 (ptt-90) REVERT: I 116 ASP cc_start: 0.4274 (OUTLIER) cc_final: 0.4059 (m-30) REVERT: I 121 GLU cc_start: 0.7372 (pp20) cc_final: 0.6938 (pp20) REVERT: I 239 MET cc_start: 0.7321 (ttt) cc_final: 0.6962 (mtp) REVERT: I 349 GLU cc_start: 0.7385 (mm-30) cc_final: 0.6687 (mp0) REVERT: I 369 MET cc_start: 0.6861 (tmm) cc_final: 0.6055 (ttm) REVERT: I 561 ILE cc_start: 0.8140 (OUTLIER) cc_final: 0.7861 (pt) REVERT: I 569 ILE cc_start: 0.8278 (mt) cc_final: 0.8070 (tt) REVERT: I 674 ASP cc_start: 0.8134 (m-30) cc_final: 0.7918 (m-30) REVERT: I 684 ASN cc_start: 0.7749 (t0) cc_final: 0.7240 (m-40) REVERT: I 750 ILE cc_start: 0.8591 (OUTLIER) cc_final: 0.8325 (mt) REVERT: I 778 GLU cc_start: 0.7596 (mt-10) cc_final: 0.7289 (mt-10) REVERT: I 835 GLU cc_start: 0.8184 (tm-30) cc_final: 0.7916 (tm-30) REVERT: I 853 ASP cc_start: 0.7874 (t70) cc_final: 0.7371 (p0) REVERT: I 1083 GLU cc_start: 0.8178 (OUTLIER) cc_final: 0.7851 (pm20) REVERT: I 1090 ASN cc_start: 0.7870 (t0) cc_final: 0.7657 (t0) REVERT: I 1158 LYS cc_start: 0.8252 (mptt) cc_final: 0.7998 (mmtm) REVERT: I 1174 GLU cc_start: 0.7708 (tp30) cc_final: 0.7342 (tp30) REVERT: I 1262 LYS cc_start: 0.6532 (OUTLIER) cc_final: 0.5997 (mtmt) REVERT: I 1273 MET cc_start: 0.8179 (mtm) cc_final: 0.7732 (mtp) REVERT: I 1297 ASP cc_start: 0.7722 (t0) cc_final: 0.7394 (t0) REVERT: I 1299 ASN cc_start: 0.7644 (OUTLIER) cc_final: 0.7124 (t0) REVERT: I 1304 MET cc_start: 0.7507 (OUTLIER) cc_final: 0.7199 (tpt) REVERT: J 37 GLU cc_start: 0.7533 (mp0) cc_final: 0.7018 (tt0) REVERT: J 54 ASP cc_start: 0.7325 (t0) cc_final: 0.6766 (m-30) REVERT: J 66 LYS cc_start: 0.7422 (OUTLIER) cc_final: 0.7051 (ptpp) REVERT: J 96 LYS cc_start: 0.5803 (mtpp) cc_final: 0.5524 (mmtt) REVERT: J 148 GLU cc_start: 0.7080 (tt0) cc_final: 0.6419 (tm-30) REVERT: J 160 LEU cc_start: 0.4778 (OUTLIER) cc_final: 0.4511 (mt) REVERT: J 267 ASP cc_start: 0.8065 (t0) cc_final: 0.7796 (t0) REVERT: J 329 ASP cc_start: 0.8376 (m-30) cc_final: 0.8101 (m-30) REVERT: J 363 LEU cc_start: 0.7825 (OUTLIER) cc_final: 0.7559 (tp) REVERT: J 390 LEU cc_start: 0.7874 (mp) cc_final: 0.7580 (mp) REVERT: J 566 LYS cc_start: 0.7292 (tttt) cc_final: 0.7001 (tttp) REVERT: J 644 MET cc_start: 0.8176 (mtm) cc_final: 0.7838 (mtt) REVERT: J 818 GLU cc_start: 0.8067 (mp0) cc_final: 0.7491 (mp0) REVERT: J 821 MET cc_start: 0.7969 (mmt) cc_final: 0.7602 (mmt) REVERT: J 873 GLU cc_start: 0.6689 (OUTLIER) cc_final: 0.6362 (pm20) REVERT: J 1149 ARG cc_start: 0.7318 (mmm-85) cc_final: 0.6990 (mmm160) REVERT: J 1219 ASP cc_start: 0.6943 (m-30) cc_final: 0.6523 (m-30) REVERT: J 1223 LEU cc_start: 0.6855 (OUTLIER) cc_final: 0.6624 (mm) REVERT: J 1239 ASP cc_start: 0.7263 (t0) cc_final: 0.6865 (m-30) REVERT: J 1276 GLU cc_start: 0.8246 (mm-30) cc_final: 0.8033 (mm-30) REVERT: J 1282 TYR cc_start: 0.7937 (t80) cc_final: 0.7232 (t80) REVERT: J 1340 LYS cc_start: 0.7113 (mmmt) cc_final: 0.6699 (mtmt) REVERT: J 1345 ARG cc_start: 0.8034 (ptp-110) cc_final: 0.7608 (mtt180) REVERT: K 16 ARG cc_start: 0.7095 (ttm110) cc_final: 0.6868 (ttm-80) REVERT: K 18 ASP cc_start: 0.7486 (t70) cc_final: 0.7157 (m-30) REVERT: K 30 MET cc_start: 0.7984 (mtm) cc_final: 0.7623 (mtp) REVERT: L 27 VAL cc_start: 0.8360 (OUTLIER) cc_final: 0.8148 (m) REVERT: L 353 LEU cc_start: 0.6068 (tp) cc_final: 0.5745 (tt) REVERT: L 474 MET cc_start: 0.7919 (OUTLIER) cc_final: 0.7279 (mtt) REVERT: L 567 MET cc_start: 0.6428 (OUTLIER) cc_final: 0.5920 (ttt) REVERT: M 295 LEU cc_start: 0.6332 (OUTLIER) cc_final: 0.5948 (pt) REVERT: M 316 MET cc_start: 0.7785 (ppp) cc_final: 0.7155 (pmm) outliers start: 164 outliers final: 78 residues processed: 597 average time/residue: 0.4154 time to fit residues: 400.8212 Evaluate side-chains 473 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 98 poor density : 375 time to evaluate : 3.288 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 97 GLU Chi-restraints excluded: chain G residue 127 GLN Chi-restraints excluded: chain G residue 173 VAL Chi-restraints excluded: chain H residue 16 ILE Chi-restraints excluded: chain H residue 38 THR Chi-restraints excluded: chain H residue 49 SER Chi-restraints excluded: chain H residue 95 LYS Chi-restraints excluded: chain H residue 98 VAL Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 146 VAL Chi-restraints excluded: chain H residue 203 ILE Chi-restraints excluded: chain I residue 34 SER Chi-restraints excluded: chain I residue 39 ILE Chi-restraints excluded: chain I residue 47 TYR Chi-restraints excluded: chain I residue 67 GLU Chi-restraints excluded: chain I residue 116 ASP Chi-restraints excluded: chain I residue 151 ARG Chi-restraints excluded: chain I residue 188 PHE Chi-restraints excluded: chain I residue 270 THR Chi-restraints excluded: chain I residue 331 LYS Chi-restraints excluded: chain I residue 335 THR Chi-restraints excluded: chain I residue 384 LEU Chi-restraints excluded: chain I residue 400 VAL Chi-restraints excluded: chain I residue 471 VAL Chi-restraints excluded: chain I residue 519 ASN Chi-restraints excluded: chain I residue 561 ILE Chi-restraints excluded: chain I residue 568 ASN Chi-restraints excluded: chain I residue 594 VAL Chi-restraints excluded: chain I residue 598 VAL Chi-restraints excluded: chain I residue 600 THR Chi-restraints excluded: chain I residue 631 GLU Chi-restraints excluded: chain I residue 642 SER Chi-restraints excluded: chain I residue 646 SER Chi-restraints excluded: chain I residue 655 VAL Chi-restraints excluded: chain I residue 663 VAL Chi-restraints excluded: chain I residue 687 ARG Chi-restraints excluded: chain I residue 710 VAL Chi-restraints excluded: chain I residue 723 VAL Chi-restraints excluded: chain I residue 750 ILE Chi-restraints excluded: chain I residue 799 ASN Chi-restraints excluded: chain I residue 888 THR Chi-restraints excluded: chain I residue 893 THR Chi-restraints excluded: chain I residue 920 VAL Chi-restraints excluded: chain I residue 992 LEU Chi-restraints excluded: chain I residue 1083 GLU Chi-restraints excluded: chain I residue 1151 LEU Chi-restraints excluded: chain I residue 1163 THR Chi-restraints excluded: chain I residue 1262 LYS Chi-restraints excluded: chain I residue 1299 ASN Chi-restraints excluded: chain I residue 1304 MET Chi-restraints excluded: chain J residue 66 LYS Chi-restraints excluded: chain J residue 93 THR Chi-restraints excluded: chain J residue 126 LEU Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 160 LEU Chi-restraints excluded: chain J residue 172 PHE Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 253 VAL Chi-restraints excluded: chain J residue 292 VAL Chi-restraints excluded: chain J residue 357 VAL Chi-restraints excluded: chain J residue 363 LEU Chi-restraints excluded: chain J residue 434 ILE Chi-restraints excluded: chain J residue 468 VAL Chi-restraints excluded: chain J residue 470 VAL Chi-restraints excluded: chain J residue 506 VAL Chi-restraints excluded: chain J residue 545 HIS Chi-restraints excluded: chain J residue 553 THR Chi-restraints excluded: chain J residue 568 SER Chi-restraints excluded: chain J residue 574 VAL Chi-restraints excluded: chain J residue 591 ILE Chi-restraints excluded: chain J residue 625 MET Chi-restraints excluded: chain J residue 651 HIS Chi-restraints excluded: chain J residue 831 VAL Chi-restraints excluded: chain J residue 873 GLU Chi-restraints excluded: chain J residue 1107 VAL Chi-restraints excluded: chain J residue 1169 THR Chi-restraints excluded: chain J residue 1223 LEU Chi-restraints excluded: chain J residue 1272 SER Chi-restraints excluded: chain J residue 1316 THR Chi-restraints excluded: chain J residue 1351 VAL Chi-restraints excluded: chain K residue 5 THR Chi-restraints excluded: chain L residue 23 THR Chi-restraints excluded: chain L residue 27 VAL Chi-restraints excluded: chain L residue 94 THR Chi-restraints excluded: chain L residue 95 THR Chi-restraints excluded: chain L residue 165 PHE Chi-restraints excluded: chain L residue 262 VAL Chi-restraints excluded: chain L residue 343 LYS Chi-restraints excluded: chain L residue 474 MET Chi-restraints excluded: chain L residue 500 ILE Chi-restraints excluded: chain L residue 539 SER Chi-restraints excluded: chain L residue 567 MET Chi-restraints excluded: chain L residue 569 THR Chi-restraints excluded: chain L residue 573 LEU Chi-restraints excluded: chain L residue 582 VAL Chi-restraints excluded: chain M residue 295 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 388 random chunks: chunk 312 optimal weight: 0.9990 chunk 212 optimal weight: 0.1980 chunk 5 optimal weight: 0.2980 chunk 279 optimal weight: 20.0000 chunk 154 optimal weight: 0.8980 chunk 320 optimal weight: 20.0000 chunk 259 optimal weight: 1.9990 chunk 0 optimal weight: 3.9990 chunk 191 optimal weight: 5.9990 chunk 336 optimal weight: 0.5980 chunk 94 optimal weight: 0.9990 overall best weight: 0.5982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 84 ASN H 127 GLN ** J 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1098 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J1249 ASN J1366 HIS L 396 ASN L 409 ASN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6940 moved from start: 0.8648 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.065 32391 Z= 0.215 Angle : 0.630 13.812 44110 Z= 0.318 Chirality : 0.042 0.239 5069 Planarity : 0.005 0.115 5462 Dihedral : 14.710 149.531 5388 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 7.43 Ramachandran Plot: Outliers : 0.16 % Allowed : 5.42 % Favored : 94.42 % Rotamer: Outliers : 4.05 % Allowed : 19.29 % Favored : 76.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.00 % Cis-general : 0.03 % Twisted Proline : 1.33 % Twisted General : 0.03 % 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: -0.87 (0.14), residues: 3801 helix: 0.96 (0.14), residues: 1517 sheet: -1.27 (0.24), residues: 437 loop : -1.75 (0.14), residues: 1847 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP L 315 HIS 0.015 0.001 HIS J 545 PHE 0.019 0.001 PHE I 186 TYR 0.017 0.001 TYR L 148 ARG 0.007 0.000 ARG L 285 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 538 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 132 poor density : 406 time to evaluate : 3.362 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: G 14 VAL cc_start: 0.7859 (t) cc_final: 0.7535 (t) REVERT: G 15 ASP cc_start: 0.6385 (OUTLIER) cc_final: 0.5921 (m-30) REVERT: G 136 GLU cc_start: 0.8618 (tm-30) cc_final: 0.8331 (tm-30) REVERT: G 168 ILE cc_start: 0.7707 (mm) cc_final: 0.7440 (mm) REVERT: G 181 GLU cc_start: 0.8238 (mm-30) cc_final: 0.7911 (mm-30) REVERT: G 215 GLU cc_start: 0.7180 (tm-30) cc_final: 0.6742 (tt0) REVERT: H 58 GLU cc_start: 0.7080 (pt0) cc_final: 0.6785 (pt0) REVERT: H 80 GLU cc_start: 0.7394 (tp30) cc_final: 0.7056 (tp30) REVERT: H 95 LYS cc_start: 0.7853 (OUTLIER) cc_final: 0.7510 (pttm) REVERT: H 127 GLN cc_start: 0.7710 (mt0) cc_final: 0.7405 (mp10) REVERT: H 204 GLU cc_start: 0.8032 (tt0) cc_final: 0.7659 (mt-10) REVERT: I 29 SER cc_start: 0.7579 (m) cc_final: 0.7153 (p) REVERT: I 39 ILE cc_start: 0.6923 (OUTLIER) cc_final: 0.6601 (mp) REVERT: I 74 ARG cc_start: 0.6864 (ptt180) cc_final: 0.6568 (ptt-90) REVERT: I 239 MET cc_start: 0.7316 (ttt) cc_final: 0.6954 (mtp) REVERT: I 369 MET cc_start: 0.6853 (tmm) cc_final: 0.5936 (ttm) REVERT: I 459 MET cc_start: 0.7925 (mtm) cc_final: 0.7643 (mtt) REVERT: I 503 LYS cc_start: 0.6642 (ttpp) cc_final: 0.6364 (tppt) REVERT: I 561 ILE cc_start: 0.8137 (OUTLIER) cc_final: 0.7919 (pt) REVERT: I 674 ASP cc_start: 0.8171 (m-30) cc_final: 0.7954 (m-30) REVERT: I 684 ASN cc_start: 0.7742 (t0) cc_final: 0.6652 (m110) REVERT: I 687 ARG cc_start: 0.7921 (OUTLIER) cc_final: 0.7022 (ttp80) REVERT: I 742 TYR cc_start: 0.7302 (m-10) cc_final: 0.7084 (m-10) REVERT: I 768 MET cc_start: 0.8237 (mtt) cc_final: 0.7666 (mtm) REVERT: I 800 MET cc_start: 0.8568 (OUTLIER) cc_final: 0.8318 (mtp) REVERT: I 835 GLU cc_start: 0.8461 (tm-30) cc_final: 0.8208 (tt0) REVERT: I 853 ASP cc_start: 0.7988 (t70) cc_final: 0.7553 (p0) REVERT: I 1066 MET cc_start: 0.8696 (mmm) cc_final: 0.8386 (mmm) REVERT: I 1083 GLU cc_start: 0.8150 (OUTLIER) cc_final: 0.7873 (pm20) REVERT: I 1158 LYS cc_start: 0.8211 (mptt) cc_final: 0.7705 (mmtp) REVERT: I 1168 GLU cc_start: 0.7458 (mp0) cc_final: 0.6583 (mp0) REVERT: I 1174 GLU cc_start: 0.7737 (tp30) cc_final: 0.7386 (tp30) REVERT: I 1262 LYS cc_start: 0.6556 (OUTLIER) cc_final: 0.6044 (mtmt) REVERT: I 1273 MET cc_start: 0.8083 (mtm) cc_final: 0.7677 (mtp) REVERT: J 54 ASP cc_start: 0.7405 (t0) cc_final: 0.6933 (m-30) REVERT: J 96 LYS cc_start: 0.5924 (mtpp) cc_final: 0.5652 (mmtt) REVERT: J 186 GLN cc_start: 0.6967 (tm-30) cc_final: 0.6311 (tt0) REVERT: J 204 GLU cc_start: 0.7615 (OUTLIER) cc_final: 0.6763 (tm-30) REVERT: J 248 ASP cc_start: 0.8548 (m-30) cc_final: 0.8141 (m-30) REVERT: J 363 LEU cc_start: 0.7943 (OUTLIER) cc_final: 0.7589 (tp) REVERT: J 372 MET cc_start: 0.9264 (ttp) cc_final: 0.8963 (ttt) REVERT: J 390 LEU cc_start: 0.8035 (mp) cc_final: 0.7667 (mp) REVERT: J 566 LYS cc_start: 0.7373 (tttt) cc_final: 0.7125 (tttp) REVERT: J 776 THR cc_start: 0.8121 (m) cc_final: 0.7893 (p) REVERT: J 818 GLU cc_start: 0.8088 (mp0) cc_final: 0.7510 (mp0) REVERT: J 821 MET cc_start: 0.7951 (mmt) cc_final: 0.7635 (mmt) REVERT: J 1149 ARG cc_start: 0.7441 (mmm-85) cc_final: 0.7175 (mmm160) REVERT: J 1189 MET cc_start: 0.8037 (mmp) cc_final: 0.7821 (tmm) REVERT: J 1239 ASP cc_start: 0.7637 (t0) cc_final: 0.6959 (m-30) REVERT: J 1282 TYR cc_start: 0.8161 (t80) cc_final: 0.7450 (t80) REVERT: J 1284 ARG cc_start: 0.7225 (ttt90) cc_final: 0.6876 (tpt170) REVERT: J 1302 TYR cc_start: 0.8220 (p90) cc_final: 0.7942 (p90) REVERT: J 1334 GLU cc_start: 0.7314 (tt0) cc_final: 0.7114 (mt-10) REVERT: J 1340 LYS cc_start: 0.7015 (mmmt) cc_final: 0.6770 (mtpt) REVERT: J 1345 ARG cc_start: 0.8109 (ptp-110) cc_final: 0.7555 (mtt180) REVERT: K 18 ASP cc_start: 0.7459 (t70) cc_final: 0.7240 (m-30) REVERT: L 421 TYR cc_start: 0.7458 (t80) cc_final: 0.7218 (t80) REVERT: L 474 MET cc_start: 0.8059 (OUTLIER) cc_final: 0.7435 (mtt) REVERT: L 567 MET cc_start: 0.7074 (OUTLIER) cc_final: 0.6774 (ttt) REVERT: M 295 LEU cc_start: 0.7278 (OUTLIER) cc_final: 0.7015 (pt) REVERT: M 316 MET cc_start: 0.7704 (ppp) cc_final: 0.7058 (pmm) outliers start: 132 outliers final: 85 residues processed: 503 average time/residue: 0.4032 time to fit residues: 331.0843 Evaluate side-chains 466 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 98 poor density : 368 time to evaluate : 3.359 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 173 VAL Chi-restraints excluded: chain G residue 178 SER Chi-restraints excluded: chain H residue 38 THR Chi-restraints excluded: chain H residue 49 SER Chi-restraints excluded: chain H residue 95 LYS Chi-restraints excluded: chain H residue 98 VAL Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 146 VAL Chi-restraints excluded: chain H residue 153 VAL Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 36 GLN Chi-restraints excluded: chain I residue 39 ILE Chi-restraints excluded: chain I residue 67 GLU Chi-restraints excluded: chain I residue 82 VAL Chi-restraints excluded: chain I residue 151 ARG Chi-restraints excluded: chain I residue 187 GLU Chi-restraints excluded: chain I residue 188 PHE Chi-restraints excluded: chain I residue 331 LYS Chi-restraints excluded: chain I residue 335 THR Chi-restraints excluded: chain I residue 400 VAL Chi-restraints excluded: chain I residue 471 VAL Chi-restraints excluded: chain I residue 561 ILE Chi-restraints excluded: chain I residue 568 ASN Chi-restraints excluded: chain I residue 594 VAL Chi-restraints excluded: chain I residue 598 VAL Chi-restraints excluded: chain I residue 600 THR Chi-restraints excluded: chain I residue 642 SER Chi-restraints excluded: chain I residue 646 SER Chi-restraints excluded: chain I residue 655 VAL Chi-restraints excluded: chain I residue 663 VAL Chi-restraints excluded: chain I residue 687 ARG Chi-restraints excluded: chain I residue 693 LEU Chi-restraints excluded: chain I residue 723 VAL Chi-restraints excluded: chain I residue 773 LEU Chi-restraints excluded: chain I residue 799 ASN Chi-restraints excluded: chain I residue 800 MET Chi-restraints excluded: chain I residue 888 THR Chi-restraints excluded: chain I residue 893 THR Chi-restraints excluded: chain I residue 920 VAL Chi-restraints excluded: chain I residue 992 LEU Chi-restraints excluded: chain I residue 1083 GLU Chi-restraints excluded: chain I residue 1151 LEU Chi-restraints excluded: chain I residue 1163 THR Chi-restraints excluded: chain I residue 1254 VAL Chi-restraints excluded: chain I residue 1262 LYS Chi-restraints excluded: chain J residue 83 VAL Chi-restraints excluded: chain J residue 88 CYS Chi-restraints excluded: chain J residue 93 THR Chi-restraints excluded: chain J residue 126 LEU Chi-restraints excluded: chain J residue 172 PHE Chi-restraints excluded: chain J residue 192 MET Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 223 LEU Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 253 VAL Chi-restraints excluded: chain J residue 292 VAL Chi-restraints excluded: chain J residue 353 SER Chi-restraints excluded: chain J residue 357 VAL Chi-restraints excluded: chain J residue 363 LEU Chi-restraints excluded: chain J residue 434 ILE Chi-restraints excluded: chain J residue 468 VAL Chi-restraints excluded: chain J residue 470 VAL Chi-restraints excluded: chain J residue 478 LEU Chi-restraints excluded: chain J residue 506 VAL Chi-restraints excluded: chain J residue 545 HIS Chi-restraints excluded: chain J residue 553 THR Chi-restraints excluded: chain J residue 568 SER Chi-restraints excluded: chain J residue 574 VAL Chi-restraints excluded: chain J residue 591 ILE Chi-restraints excluded: chain J residue 625 MET Chi-restraints excluded: chain J residue 651 HIS Chi-restraints excluded: chain J residue 796 LEU Chi-restraints excluded: chain J residue 873 GLU Chi-restraints excluded: chain J residue 882 VAL Chi-restraints excluded: chain J residue 887 SER Chi-restraints excluded: chain J residue 1248 ILE Chi-restraints excluded: chain J residue 1249 ASN Chi-restraints excluded: chain J residue 1272 SER Chi-restraints excluded: chain J residue 1351 VAL Chi-restraints excluded: chain J residue 1366 HIS Chi-restraints excluded: chain K residue 4 VAL Chi-restraints excluded: chain L residue 12 LEU Chi-restraints excluded: chain L residue 23 THR Chi-restraints excluded: chain L residue 51 MET Chi-restraints excluded: chain L residue 94 THR Chi-restraints excluded: chain L residue 95 THR Chi-restraints excluded: chain L residue 110 LEU Chi-restraints excluded: chain L residue 165 PHE Chi-restraints excluded: chain L residue 305 LEU Chi-restraints excluded: chain L residue 474 MET Chi-restraints excluded: chain L residue 547 VAL Chi-restraints excluded: chain L residue 567 MET Chi-restraints excluded: chain L residue 569 THR Chi-restraints excluded: chain L residue 573 LEU Chi-restraints excluded: chain L residue 582 VAL Chi-restraints excluded: chain M residue 262 LEU Chi-restraints excluded: chain M residue 295 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 388 random chunks: chunk 126 optimal weight: 0.9980 chunk 337 optimal weight: 9.9990 chunk 74 optimal weight: 0.6980 chunk 220 optimal weight: 0.6980 chunk 92 optimal weight: 5.9990 chunk 375 optimal weight: 6.9990 chunk 311 optimal weight: 3.9990 chunk 173 optimal weight: 1.9990 chunk 31 optimal weight: 0.9980 chunk 124 optimal weight: 0.9980 chunk 197 optimal weight: 9.9990 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** J 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1098 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J1249 ASN L 396 ASN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7043 moved from start: 0.9365 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 32391 Z= 0.270 Angle : 0.659 13.805 44110 Z= 0.332 Chirality : 0.043 0.301 5069 Planarity : 0.005 0.118 5462 Dihedral : 14.682 149.545 5383 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 7.40 Ramachandran Plot: Outliers : 0.13 % Allowed : 6.31 % Favored : 93.55 % Rotamer: Outliers : 4.23 % Allowed : 19.60 % Favored : 76.17 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.00 % Cis-general : 0.03 % Twisted Proline : 1.33 % Twisted General : 0.03 % 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 (0.14), residues: 3801 helix: 1.01 (0.14), residues: 1511 sheet: -1.16 (0.24), residues: 444 loop : -1.78 (0.14), residues: 1846 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP L 315 HIS 0.057 0.002 HIS J1366 PHE 0.024 0.002 PHE L 306 TYR 0.020 0.001 TYR J 46 ARG 0.007 0.000 ARG L 486 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 513 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 138 poor density : 375 time to evaluate : 3.592 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: G 14 VAL cc_start: 0.7974 (t) cc_final: 0.7610 (t) REVERT: G 15 ASP cc_start: 0.6336 (OUTLIER) cc_final: 0.5884 (m-30) REVERT: G 136 GLU cc_start: 0.8686 (tm-30) cc_final: 0.8417 (tm-30) REVERT: G 168 ILE cc_start: 0.7846 (mm) cc_final: 0.7606 (mm) REVERT: G 181 GLU cc_start: 0.8212 (mm-30) cc_final: 0.7814 (mm-30) REVERT: G 215 GLU cc_start: 0.7268 (tm-30) cc_final: 0.6919 (tt0) REVERT: H 58 GLU cc_start: 0.7209 (pt0) cc_final: 0.6940 (pt0) REVERT: H 95 LYS cc_start: 0.7892 (OUTLIER) cc_final: 0.7546 (pttm) REVERT: H 127 GLN cc_start: 0.7774 (mt0) cc_final: 0.7370 (mp10) REVERT: I 29 SER cc_start: 0.7566 (m) cc_final: 0.7144 (p) REVERT: I 39 ILE cc_start: 0.7236 (OUTLIER) cc_final: 0.6879 (mp) REVERT: I 47 TYR cc_start: 0.6393 (OUTLIER) cc_final: 0.5645 (p90) REVERT: I 70 TYR cc_start: 0.5579 (OUTLIER) cc_final: 0.4929 (t80) REVERT: I 74 ARG cc_start: 0.7121 (ptt180) cc_final: 0.6830 (ptt-90) REVERT: I 130 MET cc_start: 0.8718 (ttm) cc_final: 0.8081 (ttm) REVERT: I 239 MET cc_start: 0.7396 (ttt) cc_final: 0.7022 (mtp) REVERT: I 445 ILE cc_start: 0.8034 (pt) cc_final: 0.7482 (mm) REVERT: I 503 LYS cc_start: 0.6950 (ttpp) cc_final: 0.6675 (tptp) REVERT: I 653 MET cc_start: 0.8868 (ttt) cc_final: 0.8585 (ttt) REVERT: I 674 ASP cc_start: 0.8361 (m-30) cc_final: 0.8156 (m-30) REVERT: I 681 MET cc_start: 0.7726 (ttm) cc_final: 0.7423 (mtp) REVERT: I 684 ASN cc_start: 0.7633 (t0) cc_final: 0.6623 (m-40) REVERT: I 687 ARG cc_start: 0.8086 (OUTLIER) cc_final: 0.7152 (ttp80) REVERT: I 742 TYR cc_start: 0.7494 (m-10) cc_final: 0.7289 (m-10) REVERT: I 768 MET cc_start: 0.8220 (mtt) cc_final: 0.7621 (mtm) REVERT: I 800 MET cc_start: 0.8629 (OUTLIER) cc_final: 0.8042 (mtp) REVERT: I 853 ASP cc_start: 0.8009 (t70) cc_final: 0.7758 (p0) REVERT: I 1083 GLU cc_start: 0.8176 (OUTLIER) cc_final: 0.7870 (pm20) REVERT: I 1143 GLU cc_start: 0.7179 (tm-30) cc_final: 0.6462 (mp0) REVERT: I 1158 LYS cc_start: 0.8324 (mptt) cc_final: 0.7794 (mmtp) REVERT: I 1168 GLU cc_start: 0.7573 (mt-10) cc_final: 0.6668 (mp0) REVERT: I 1174 GLU cc_start: 0.7667 (tp30) cc_final: 0.7419 (tp30) REVERT: I 1262 LYS cc_start: 0.6662 (OUTLIER) cc_final: 0.6141 (mtmt) REVERT: I 1273 MET cc_start: 0.8127 (mtm) cc_final: 0.7761 (mtp) REVERT: I 1297 ASP cc_start: 0.8098 (t0) cc_final: 0.7673 (t0) REVERT: J 60 ARG cc_start: 0.7766 (ttp-170) cc_final: 0.7204 (ttt90) REVERT: J 148 GLU cc_start: 0.7147 (tt0) cc_final: 0.6492 (tm-30) REVERT: J 204 GLU cc_start: 0.7592 (OUTLIER) cc_final: 0.6586 (tm-30) REVERT: J 248 ASP cc_start: 0.8728 (m-30) cc_final: 0.8183 (m-30) REVERT: J 304 ASP cc_start: 0.7137 (m-30) cc_final: 0.6761 (m-30) REVERT: J 329 ASP cc_start: 0.8421 (m-30) cc_final: 0.8064 (m-30) REVERT: J 363 LEU cc_start: 0.8061 (OUTLIER) cc_final: 0.7676 (tp) REVERT: J 390 LEU cc_start: 0.8270 (mp) cc_final: 0.7915 (mp) REVERT: J 560 ASN cc_start: 0.6752 (p0) cc_final: 0.6477 (p0) REVERT: J 566 LYS cc_start: 0.7521 (tttt) cc_final: 0.7270 (tttp) REVERT: J 648 GLU cc_start: 0.8355 (mp0) cc_final: 0.8154 (mp0) REVERT: J 677 GLU cc_start: 0.7118 (mm-30) cc_final: 0.6834 (tp30) REVERT: J 776 THR cc_start: 0.8226 (m) cc_final: 0.8002 (p) REVERT: J 818 GLU cc_start: 0.8104 (mp0) cc_final: 0.7736 (mt-10) REVERT: J 821 MET cc_start: 0.8129 (mmt) cc_final: 0.7793 (mmt) REVERT: J 1115 ILE cc_start: 0.5792 (OUTLIER) cc_final: 0.5428 (pt) REVERT: J 1149 ARG cc_start: 0.7567 (mmm-85) cc_final: 0.7220 (mmm160) REVERT: J 1219 ASP cc_start: 0.7470 (m-30) cc_final: 0.7098 (m-30) REVERT: J 1282 TYR cc_start: 0.8184 (t80) cc_final: 0.7702 (t80) REVERT: J 1284 ARG cc_start: 0.7247 (ttt90) cc_final: 0.6873 (tpt170) REVERT: J 1340 LYS cc_start: 0.7408 (mmmt) cc_final: 0.7078 (mtpt) REVERT: K 70 GLN cc_start: 0.5931 (tt0) cc_final: 0.5641 (tm-30) REVERT: L 353 LEU cc_start: 0.6262 (tp) cc_final: 0.5986 (tt) REVERT: L 421 TYR cc_start: 0.7437 (t80) cc_final: 0.7218 (t80) REVERT: L 474 MET cc_start: 0.8133 (OUTLIER) cc_final: 0.7541 (mtt) REVERT: M 260 LEU cc_start: 0.8239 (tp) cc_final: 0.8000 (mt) REVERT: M 295 LEU cc_start: 0.7173 (OUTLIER) cc_final: 0.6920 (pt) REVERT: M 316 MET cc_start: 0.7697 (ppp) cc_final: 0.7179 (pmm) outliers start: 138 outliers final: 90 residues processed: 479 average time/residue: 0.4014 time to fit residues: 317.1135 Evaluate side-chains 453 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 104 poor density : 349 time to evaluate : 3.300 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 97 GLU Chi-restraints excluded: chain G residue 127 GLN Chi-restraints excluded: chain G residue 173 VAL Chi-restraints excluded: chain G residue 178 SER Chi-restraints excluded: chain H residue 38 THR Chi-restraints excluded: chain H residue 49 SER Chi-restraints excluded: chain H residue 95 LYS Chi-restraints excluded: chain H residue 101 THR Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 146 VAL Chi-restraints excluded: chain H residue 153 VAL Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 36 GLN Chi-restraints excluded: chain I residue 39 ILE Chi-restraints excluded: chain I residue 47 TYR Chi-restraints excluded: chain I residue 67 GLU Chi-restraints excluded: chain I residue 70 TYR Chi-restraints excluded: chain I residue 82 VAL Chi-restraints excluded: chain I residue 90 VAL Chi-restraints excluded: chain I residue 138 ILE Chi-restraints excluded: chain I residue 151 ARG Chi-restraints excluded: chain I residue 187 GLU Chi-restraints excluded: chain I residue 188 PHE Chi-restraints excluded: chain I residue 331 LYS Chi-restraints excluded: chain I residue 335 THR Chi-restraints excluded: chain I residue 384 LEU Chi-restraints excluded: chain I residue 400 VAL Chi-restraints excluded: chain I residue 471 VAL Chi-restraints excluded: chain I residue 510 GLN Chi-restraints excluded: chain I residue 598 VAL Chi-restraints excluded: chain I residue 600 THR Chi-restraints excluded: chain I residue 642 SER Chi-restraints excluded: chain I residue 646 SER Chi-restraints excluded: chain I residue 655 VAL Chi-restraints excluded: chain I residue 687 ARG Chi-restraints excluded: chain I residue 693 LEU Chi-restraints excluded: chain I residue 723 VAL Chi-restraints excluded: chain I residue 741 MET Chi-restraints excluded: chain I residue 773 LEU Chi-restraints excluded: chain I residue 799 ASN Chi-restraints excluded: chain I residue 800 MET Chi-restraints excluded: chain I residue 888 THR Chi-restraints excluded: chain I residue 920 VAL Chi-restraints excluded: chain I residue 992 LEU Chi-restraints excluded: chain I residue 1056 VAL Chi-restraints excluded: chain I residue 1083 GLU Chi-restraints excluded: chain I residue 1151 LEU Chi-restraints excluded: chain I residue 1163 THR Chi-restraints excluded: chain I residue 1206 THR Chi-restraints excluded: chain I residue 1254 VAL Chi-restraints excluded: chain I residue 1262 LYS Chi-restraints excluded: chain I residue 1309 VAL Chi-restraints excluded: chain J residue 46 TYR Chi-restraints excluded: chain J residue 83 VAL Chi-restraints excluded: chain J residue 88 CYS Chi-restraints excluded: chain J residue 93 THR Chi-restraints excluded: chain J residue 126 LEU Chi-restraints excluded: chain J residue 172 PHE Chi-restraints excluded: chain J residue 192 MET Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 223 LEU Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 253 VAL Chi-restraints excluded: chain J residue 353 SER Chi-restraints excluded: chain J residue 357 VAL Chi-restraints excluded: chain J residue 363 LEU Chi-restraints excluded: chain J residue 416 ILE Chi-restraints excluded: chain J residue 434 ILE Chi-restraints excluded: chain J residue 468 VAL Chi-restraints excluded: chain J residue 470 VAL Chi-restraints excluded: chain J residue 506 VAL Chi-restraints excluded: chain J residue 545 HIS Chi-restraints excluded: chain J residue 553 THR Chi-restraints excluded: chain J residue 568 SER Chi-restraints excluded: chain J residue 574 VAL Chi-restraints excluded: chain J residue 591 ILE Chi-restraints excluded: chain J residue 625 MET Chi-restraints excluded: chain J residue 651 HIS Chi-restraints excluded: chain J residue 790 THR Chi-restraints excluded: chain J residue 796 LEU Chi-restraints excluded: chain J residue 882 VAL Chi-restraints excluded: chain J residue 887 SER Chi-restraints excluded: chain J residue 1115 ILE Chi-restraints excluded: chain J residue 1155 ILE Chi-restraints excluded: chain J residue 1272 SER Chi-restraints excluded: chain J residue 1320 ILE Chi-restraints excluded: chain J residue 1365 TYR Chi-restraints excluded: chain K residue 4 VAL Chi-restraints excluded: chain K residue 13 ILE Chi-restraints excluded: chain L residue 12 LEU Chi-restraints excluded: chain L residue 51 MET Chi-restraints excluded: chain L residue 94 THR Chi-restraints excluded: chain L residue 95 THR Chi-restraints excluded: chain L residue 110 LEU Chi-restraints excluded: chain L residue 165 PHE Chi-restraints excluded: chain L residue 256 PHE Chi-restraints excluded: chain L residue 305 LEU Chi-restraints excluded: chain L residue 474 MET Chi-restraints excluded: chain L residue 569 THR Chi-restraints excluded: chain L residue 573 LEU Chi-restraints excluded: chain L residue 582 VAL Chi-restraints excluded: chain M residue 295 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 388 random chunks: chunk 361 optimal weight: 0.8980 chunk 42 optimal weight: 0.9990 chunk 213 optimal weight: 1.9990 chunk 274 optimal weight: 4.9990 chunk 212 optimal weight: 0.9980 chunk 316 optimal weight: 3.9990 chunk 209 optimal weight: 0.3980 chunk 373 optimal weight: 0.0980 chunk 234 optimal weight: 0.9990 chunk 227 optimal weight: 0.9980 chunk 172 optimal weight: 1.9990 overall best weight: 0.6780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 604 HIS J 158 GLN ** J 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1098 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J1195 GLN L 396 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7057 moved from start: 0.9806 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 32391 Z= 0.216 Angle : 0.623 12.544 44110 Z= 0.313 Chirality : 0.042 0.175 5069 Planarity : 0.005 0.123 5462 Dihedral : 14.634 149.608 5382 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 7.05 Ramachandran Plot: Outliers : 0.13 % Allowed : 5.52 % Favored : 94.34 % Rotamer: Outliers : 3.93 % Allowed : 20.09 % Favored : 75.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.00 % Cis-general : 0.03 % Twisted Proline : 1.33 % Twisted General : 0.03 % 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: -0.60 (0.14), residues: 3801 helix: 1.21 (0.14), residues: 1508 sheet: -1.10 (0.25), residues: 439 loop : -1.63 (0.14), residues: 1854 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP L 315 HIS 0.006 0.001 HIS J 430 PHE 0.018 0.001 PHE L 306 TYR 0.018 0.001 TYR J 46 ARG 0.006 0.000 ARG L 423 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 505 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 128 poor density : 377 time to evaluate : 3.632 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: G 14 VAL cc_start: 0.8097 (t) cc_final: 0.7871 (t) REVERT: G 15 ASP cc_start: 0.6399 (OUTLIER) cc_final: 0.6071 (m-30) REVERT: G 136 GLU cc_start: 0.8669 (tm-30) cc_final: 0.8414 (tm-30) REVERT: G 215 GLU cc_start: 0.7180 (tm-30) cc_final: 0.6841 (tt0) REVERT: H 50 SER cc_start: 0.8647 (m) cc_final: 0.8345 (m) REVERT: H 58 GLU cc_start: 0.7259 (pt0) cc_final: 0.7021 (pt0) REVERT: H 80 GLU cc_start: 0.7467 (tp30) cc_final: 0.7186 (tm-30) REVERT: H 95 LYS cc_start: 0.7944 (OUTLIER) cc_final: 0.7601 (pttm) REVERT: I 29 SER cc_start: 0.7690 (m) cc_final: 0.7239 (p) REVERT: I 39 ILE cc_start: 0.7411 (OUTLIER) cc_final: 0.6998 (mp) REVERT: I 70 TYR cc_start: 0.5533 (OUTLIER) cc_final: 0.4854 (t80) REVERT: I 74 ARG cc_start: 0.7110 (ptt180) cc_final: 0.6642 (ptt-90) REVERT: I 126 GLU cc_start: 0.6387 (mt-10) cc_final: 0.6045 (mm-30) REVERT: I 130 MET cc_start: 0.8724 (ttm) cc_final: 0.8206 (ttm) REVERT: I 445 ILE cc_start: 0.8081 (pt) cc_final: 0.7537 (mm) REVERT: I 503 LYS cc_start: 0.6971 (ttpp) cc_final: 0.6691 (tptp) REVERT: I 514 PHE cc_start: 0.8716 (OUTLIER) cc_final: 0.7917 (t80) REVERT: I 653 MET cc_start: 0.8886 (ttt) cc_final: 0.8611 (ttt) REVERT: I 681 MET cc_start: 0.7804 (ttm) cc_final: 0.7527 (mtp) REVERT: I 684 ASN cc_start: 0.7524 (t0) cc_final: 0.6843 (m-40) REVERT: I 687 ARG cc_start: 0.8055 (OUTLIER) cc_final: 0.7138 (ttp80) REVERT: I 768 MET cc_start: 0.8182 (mtt) cc_final: 0.7577 (mtm) REVERT: I 800 MET cc_start: 0.8609 (OUTLIER) cc_final: 0.8097 (mtp) REVERT: I 1083 GLU cc_start: 0.8177 (OUTLIER) cc_final: 0.7882 (pm20) REVERT: I 1090 ASN cc_start: 0.8003 (t0) cc_final: 0.7697 (t0) REVERT: I 1143 GLU cc_start: 0.7103 (tm-30) cc_final: 0.6411 (mp0) REVERT: I 1158 LYS cc_start: 0.8316 (mptt) cc_final: 0.7785 (mmtp) REVERT: I 1168 GLU cc_start: 0.7526 (mt-10) cc_final: 0.6650 (mp0) REVERT: I 1170 MET cc_start: 0.8472 (tpt) cc_final: 0.8171 (tpt) REVERT: I 1262 LYS cc_start: 0.6721 (OUTLIER) cc_final: 0.6190 (mtmt) REVERT: I 1273 MET cc_start: 0.8077 (mtm) cc_final: 0.7703 (mtp) REVERT: I 1297 ASP cc_start: 0.8191 (t0) cc_final: 0.7784 (t0) REVERT: J 60 ARG cc_start: 0.7920 (ttp80) cc_final: 0.7506 (ttt90) REVERT: J 148 GLU cc_start: 0.7226 (tt0) cc_final: 0.6637 (tm-30) REVERT: J 186 GLN cc_start: 0.7018 (tm-30) cc_final: 0.6572 (tt0) REVERT: J 204 GLU cc_start: 0.7645 (OUTLIER) cc_final: 0.6722 (tm-30) REVERT: J 248 ASP cc_start: 0.8526 (m-30) cc_final: 0.7953 (m-30) REVERT: J 300 GLN cc_start: 0.6676 (mm-40) cc_final: 0.6180 (mm-40) REVERT: J 304 ASP cc_start: 0.7178 (m-30) cc_final: 0.6816 (m-30) REVERT: J 329 ASP cc_start: 0.8434 (m-30) cc_final: 0.8097 (m-30) REVERT: J 363 LEU cc_start: 0.8012 (OUTLIER) cc_final: 0.7589 (tp) REVERT: J 390 LEU cc_start: 0.8403 (mp) cc_final: 0.8201 (mp) REVERT: J 485 MET cc_start: 0.8689 (mmt) cc_final: 0.8222 (mmt) REVERT: J 560 ASN cc_start: 0.7174 (p0) cc_final: 0.6836 (p0) REVERT: J 566 LYS cc_start: 0.7562 (tttt) cc_final: 0.7330 (tttp) REVERT: J 648 GLU cc_start: 0.8279 (mp0) cc_final: 0.8058 (mp0) REVERT: J 677 GLU cc_start: 0.7103 (mm-30) cc_final: 0.6805 (tp30) REVERT: J 774 ILE cc_start: 0.7513 (mt) cc_final: 0.7312 (mp) REVERT: J 776 THR cc_start: 0.8414 (m) cc_final: 0.8188 (p) REVERT: J 795 TYR cc_start: 0.7773 (t80) cc_final: 0.7359 (t80) REVERT: J 821 MET cc_start: 0.8029 (mmt) cc_final: 0.7723 (mmt) REVERT: J 889 ASP cc_start: 0.8135 (t70) cc_final: 0.7888 (m-30) REVERT: J 1115 ILE cc_start: 0.5973 (OUTLIER) cc_final: 0.5617 (pt) REVERT: J 1149 ARG cc_start: 0.7638 (mmm-85) cc_final: 0.7329 (mmm160) REVERT: J 1189 MET cc_start: 0.8196 (tmm) cc_final: 0.7912 (tpt) REVERT: J 1219 ASP cc_start: 0.7583 (m-30) cc_final: 0.7289 (m-30) REVERT: J 1284 ARG cc_start: 0.7240 (ttt90) cc_final: 0.6961 (tpt170) REVERT: J 1340 LYS cc_start: 0.7362 (mmmt) cc_final: 0.7095 (mtpt) REVERT: K 15 ASN cc_start: 0.7253 (OUTLIER) cc_final: 0.6923 (t0) REVERT: K 44 ASP cc_start: 0.7148 (p0) cc_final: 0.6931 (p0) REVERT: K 68 GLU cc_start: 0.7182 (tp30) cc_final: 0.6865 (tp30) REVERT: K 70 GLN cc_start: 0.6187 (tt0) cc_final: 0.5796 (tm-30) REVERT: L 396 ASN cc_start: 0.8539 (OUTLIER) cc_final: 0.8075 (t0) REVERT: L 474 MET cc_start: 0.8152 (OUTLIER) cc_final: 0.7592 (mtt) REVERT: L 489 MET cc_start: 0.6308 (mtp) cc_final: 0.5895 (mtt) REVERT: M 260 LEU cc_start: 0.8129 (tp) cc_final: 0.7925 (mt) REVERT: M 295 LEU cc_start: 0.7329 (OUTLIER) cc_final: 0.7106 (pt) REVERT: M 316 MET cc_start: 0.7804 (ppp) cc_final: 0.7276 (pmm) outliers start: 128 outliers final: 86 residues processed: 469 average time/residue: 0.4222 time to fit residues: 324.1741 Evaluate side-chains 452 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 102 poor density : 350 time to evaluate : 3.310 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 97 GLU Chi-restraints excluded: chain G residue 173 VAL Chi-restraints excluded: chain G residue 178 SER Chi-restraints excluded: chain G residue 229 GLU Chi-restraints excluded: chain H residue 16 ILE Chi-restraints excluded: chain H residue 38 THR Chi-restraints excluded: chain H residue 49 SER Chi-restraints excluded: chain H residue 95 LYS Chi-restraints excluded: chain H residue 101 THR Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 146 VAL Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 39 ILE Chi-restraints excluded: chain I residue 67 GLU Chi-restraints excluded: chain I residue 70 TYR Chi-restraints excluded: chain I residue 82 VAL Chi-restraints excluded: chain I residue 90 VAL Chi-restraints excluded: chain I residue 151 ARG Chi-restraints excluded: chain I residue 187 GLU Chi-restraints excluded: chain I residue 188 PHE Chi-restraints excluded: chain I residue 331 LYS Chi-restraints excluded: chain I residue 335 THR Chi-restraints excluded: chain I residue 384 LEU Chi-restraints excluded: chain I residue 400 VAL Chi-restraints excluded: chain I residue 471 VAL Chi-restraints excluded: chain I residue 510 GLN Chi-restraints excluded: chain I residue 514 PHE Chi-restraints excluded: chain I residue 561 ILE Chi-restraints excluded: chain I residue 598 VAL Chi-restraints excluded: chain I residue 600 THR Chi-restraints excluded: chain I residue 646 SER Chi-restraints excluded: chain I residue 655 VAL Chi-restraints excluded: chain I residue 687 ARG Chi-restraints excluded: chain I residue 693 LEU Chi-restraints excluded: chain I residue 717 VAL Chi-restraints excluded: chain I residue 723 VAL Chi-restraints excluded: chain I residue 741 MET Chi-restraints excluded: chain I residue 799 ASN Chi-restraints excluded: chain I residue 800 MET Chi-restraints excluded: chain I residue 888 THR Chi-restraints excluded: chain I residue 920 VAL Chi-restraints excluded: chain I residue 992 LEU Chi-restraints excluded: chain I residue 1056 VAL Chi-restraints excluded: chain I residue 1083 GLU Chi-restraints excluded: chain I residue 1151 LEU Chi-restraints excluded: chain I residue 1163 THR Chi-restraints excluded: chain I residue 1206 THR Chi-restraints excluded: chain I residue 1254 VAL Chi-restraints excluded: chain I residue 1262 LYS Chi-restraints excluded: chain J residue 46 TYR Chi-restraints excluded: chain J residue 83 VAL Chi-restraints excluded: chain J residue 88 CYS Chi-restraints excluded: chain J residue 93 THR Chi-restraints excluded: chain J residue 126 LEU Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 172 PHE Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 223 LEU Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 353 SER Chi-restraints excluded: chain J residue 357 VAL Chi-restraints excluded: chain J residue 363 LEU Chi-restraints excluded: chain J residue 434 ILE Chi-restraints excluded: chain J residue 468 VAL Chi-restraints excluded: chain J residue 470 VAL Chi-restraints excluded: chain J residue 478 LEU Chi-restraints excluded: chain J residue 506 VAL Chi-restraints excluded: chain J residue 545 HIS Chi-restraints excluded: chain J residue 553 THR Chi-restraints excluded: chain J residue 568 SER Chi-restraints excluded: chain J residue 574 VAL Chi-restraints excluded: chain J residue 591 ILE Chi-restraints excluded: chain J residue 651 HIS Chi-restraints excluded: chain J residue 660 GLU Chi-restraints excluded: chain J residue 744 ARG Chi-restraints excluded: chain J residue 790 THR Chi-restraints excluded: chain J residue 796 LEU Chi-restraints excluded: chain J residue 882 VAL Chi-restraints excluded: chain J residue 887 SER Chi-restraints excluded: chain J residue 1107 VAL Chi-restraints excluded: chain J residue 1115 ILE Chi-restraints excluded: chain J residue 1169 THR Chi-restraints excluded: chain J residue 1272 SER Chi-restraints excluded: chain J residue 1320 ILE Chi-restraints excluded: chain K residue 13 ILE Chi-restraints excluded: chain K residue 15 ASN Chi-restraints excluded: chain K residue 41 GLU Chi-restraints excluded: chain L residue 12 LEU Chi-restraints excluded: chain L residue 51 MET Chi-restraints excluded: chain L residue 94 THR Chi-restraints excluded: chain L residue 95 THR Chi-restraints excluded: chain L residue 165 PHE Chi-restraints excluded: chain L residue 256 PHE Chi-restraints excluded: chain L residue 266 PHE Chi-restraints excluded: chain L residue 396 ASN Chi-restraints excluded: chain L residue 474 MET Chi-restraints excluded: chain L residue 569 THR Chi-restraints excluded: chain L residue 573 LEU Chi-restraints excluded: chain L residue 582 VAL Chi-restraints excluded: chain M residue 295 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 388 random chunks: chunk 231 optimal weight: 0.6980 chunk 149 optimal weight: 0.3980 chunk 223 optimal weight: 0.5980 chunk 112 optimal weight: 1.9990 chunk 73 optimal weight: 8.9990 chunk 72 optimal weight: 8.9990 chunk 237 optimal weight: 2.9990 chunk 254 optimal weight: 2.9990 chunk 184 optimal weight: 0.5980 chunk 34 optimal weight: 0.8980 chunk 293 optimal weight: 6.9990 overall best weight: 0.6380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I1314 GLN J 458 ASN ** J 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1098 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 396 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7075 moved from start: 1.0104 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.050 32391 Z= 0.207 Angle : 0.618 11.217 44110 Z= 0.310 Chirality : 0.042 0.173 5069 Planarity : 0.005 0.125 5462 Dihedral : 14.610 149.651 5382 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 6.94 Ramachandran Plot: Outliers : 0.11 % Allowed : 5.95 % Favored : 93.95 % Rotamer: Outliers : 3.87 % Allowed : 20.09 % Favored : 76.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.00 % Cis-general : 0.03 % Twisted Proline : 1.33 % Twisted General : 0.03 % 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: -0.50 (0.14), residues: 3801 helix: 1.28 (0.14), residues: 1510 sheet: -0.99 (0.25), residues: 444 loop : -1.57 (0.14), residues: 1847 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP L 315 HIS 0.005 0.001 HIS J 430 PHE 0.016 0.001 PHE I 230 TYR 0.018 0.001 TYR J 46 ARG 0.010 0.000 ARG L 397 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 492 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 126 poor density : 366 time to evaluate : 3.468 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: G 14 VAL cc_start: 0.8120 (t) cc_final: 0.7896 (t) REVERT: G 15 ASP cc_start: 0.6396 (OUTLIER) cc_final: 0.6091 (m-30) REVERT: G 136 GLU cc_start: 0.8666 (tm-30) cc_final: 0.8391 (tm-30) REVERT: G 215 GLU cc_start: 0.7192 (tm-30) cc_final: 0.6868 (tt0) REVERT: H 50 SER cc_start: 0.8604 (m) cc_final: 0.8321 (m) REVERT: H 58 GLU cc_start: 0.7254 (pt0) cc_final: 0.7050 (pt0) REVERT: H 80 GLU cc_start: 0.7606 (tp30) cc_final: 0.7354 (tm-30) REVERT: H 95 LYS cc_start: 0.7960 (OUTLIER) cc_final: 0.7639 (pttm) REVERT: H 204 GLU cc_start: 0.7792 (tt0) cc_final: 0.7278 (pt0) REVERT: I 39 ILE cc_start: 0.7504 (OUTLIER) cc_final: 0.7057 (mp) REVERT: I 70 TYR cc_start: 0.5512 (OUTLIER) cc_final: 0.4812 (t80) REVERT: I 74 ARG cc_start: 0.7373 (ptt180) cc_final: 0.6725 (ptt-90) REVERT: I 126 GLU cc_start: 0.6489 (mt-10) cc_final: 0.6185 (mm-30) REVERT: I 130 MET cc_start: 0.8767 (ttm) cc_final: 0.8355 (ttm) REVERT: I 239 MET cc_start: 0.4918 (ttm) cc_final: 0.4705 (mtt) REVERT: I 445 ILE cc_start: 0.8120 (pt) cc_final: 0.7552 (mm) REVERT: I 472 GLU cc_start: 0.5374 (OUTLIER) cc_final: 0.4835 (tt0) REVERT: I 503 LYS cc_start: 0.7042 (ttpp) cc_final: 0.6725 (tptp) REVERT: I 514 PHE cc_start: 0.8743 (OUTLIER) cc_final: 0.7951 (t80) REVERT: I 653 MET cc_start: 0.8878 (ttt) cc_final: 0.8620 (ttt) REVERT: I 681 MET cc_start: 0.7830 (ttm) cc_final: 0.7568 (mtp) REVERT: I 684 ASN cc_start: 0.7515 (t0) cc_final: 0.6858 (m-40) REVERT: I 687 ARG cc_start: 0.8055 (OUTLIER) cc_final: 0.7148 (ttp80) REVERT: I 768 MET cc_start: 0.8186 (mtt) cc_final: 0.7605 (mtm) REVERT: I 800 MET cc_start: 0.8608 (OUTLIER) cc_final: 0.8133 (mtp) REVERT: I 1083 GLU cc_start: 0.8162 (OUTLIER) cc_final: 0.7946 (pm20) REVERT: I 1090 ASN cc_start: 0.8056 (t0) cc_final: 0.7582 (m-40) REVERT: I 1143 GLU cc_start: 0.7096 (tm-30) cc_final: 0.6489 (mt-10) REVERT: I 1158 LYS cc_start: 0.8326 (mptt) cc_final: 0.7791 (mmtp) REVERT: I 1168 GLU cc_start: 0.7625 (mt-10) cc_final: 0.6824 (mp0) REVERT: I 1170 MET cc_start: 0.8388 (tpt) cc_final: 0.8151 (tpt) REVERT: I 1262 LYS cc_start: 0.6719 (OUTLIER) cc_final: 0.6217 (mtmt) REVERT: I 1273 MET cc_start: 0.8104 (mtm) cc_final: 0.7739 (mtp) REVERT: I 1297 ASP cc_start: 0.8169 (t0) cc_final: 0.7755 (t0) REVERT: J 60 ARG cc_start: 0.7943 (ttp80) cc_final: 0.7511 (ttt90) REVERT: J 148 GLU cc_start: 0.7257 (tt0) cc_final: 0.6698 (tm-30) REVERT: J 156 ARG cc_start: 0.7267 (mmm160) cc_final: 0.6758 (ttt180) REVERT: J 186 GLN cc_start: 0.7100 (tm-30) cc_final: 0.6627 (tt0) REVERT: J 204 GLU cc_start: 0.7663 (OUTLIER) cc_final: 0.6757 (tm-30) REVERT: J 300 GLN cc_start: 0.6695 (mm-40) cc_final: 0.6239 (mm-40) REVERT: J 304 ASP cc_start: 0.7255 (m-30) cc_final: 0.6890 (m-30) REVERT: J 363 LEU cc_start: 0.8013 (OUTLIER) cc_final: 0.7585 (tp) REVERT: J 410 ASP cc_start: 0.7382 (t0) cc_final: 0.7135 (m-30) REVERT: J 485 MET cc_start: 0.8685 (mmt) cc_final: 0.8207 (mmt) REVERT: J 500 ILE cc_start: 0.7773 (mm) cc_final: 0.7323 (pt) REVERT: J 550 VAL cc_start: 0.8761 (m) cc_final: 0.8514 (t) REVERT: J 560 ASN cc_start: 0.7281 (p0) cc_final: 0.6922 (p0) REVERT: J 566 LYS cc_start: 0.7593 (tttt) cc_final: 0.7358 (tttp) REVERT: J 648 GLU cc_start: 0.8274 (mp0) cc_final: 0.8035 (mp0) REVERT: J 677 GLU cc_start: 0.7157 (mm-30) cc_final: 0.6846 (tp30) REVERT: J 795 TYR cc_start: 0.7802 (t80) cc_final: 0.7443 (t80) REVERT: J 1115 ILE cc_start: 0.5895 (OUTLIER) cc_final: 0.5541 (pt) REVERT: J 1149 ARG cc_start: 0.7725 (mmm-85) cc_final: 0.7401 (mmm160) REVERT: J 1189 MET cc_start: 0.8187 (tmm) cc_final: 0.7877 (tpt) REVERT: J 1219 ASP cc_start: 0.7586 (m-30) cc_final: 0.7299 (m-30) REVERT: J 1284 ARG cc_start: 0.7184 (ttt90) cc_final: 0.6813 (tpt170) REVERT: J 1340 LYS cc_start: 0.7387 (mmmt) cc_final: 0.7168 (mttt) REVERT: K 15 ASN cc_start: 0.7262 (OUTLIER) cc_final: 0.6976 (t0) REVERT: K 68 GLU cc_start: 0.7221 (tp30) cc_final: 0.6917 (tp30) REVERT: K 70 GLN cc_start: 0.6362 (tt0) cc_final: 0.5970 (tm-30) REVERT: L 396 ASN cc_start: 0.8515 (OUTLIER) cc_final: 0.8126 (t0) REVERT: L 474 MET cc_start: 0.8228 (OUTLIER) cc_final: 0.7708 (mtt) REVERT: L 489 MET cc_start: 0.6429 (mtp) cc_final: 0.5996 (mtt) REVERT: M 260 LEU cc_start: 0.8139 (tp) cc_final: 0.7929 (mt) REVERT: M 295 LEU cc_start: 0.7352 (OUTLIER) cc_final: 0.7141 (pt) REVERT: M 316 MET cc_start: 0.7768 (ppp) cc_final: 0.7212 (pmm) outliers start: 126 outliers final: 92 residues processed: 457 average time/residue: 0.4287 time to fit residues: 322.7262 Evaluate side-chains 452 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 109 poor density : 343 time to evaluate : 3.521 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 97 GLU Chi-restraints excluded: chain G residue 173 VAL Chi-restraints excluded: chain G residue 178 SER Chi-restraints excluded: chain G residue 204 GLU Chi-restraints excluded: chain G residue 229 GLU Chi-restraints excluded: chain H residue 16 ILE Chi-restraints excluded: chain H residue 38 THR Chi-restraints excluded: chain H residue 49 SER Chi-restraints excluded: chain H residue 95 LYS Chi-restraints excluded: chain H residue 101 THR Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 146 VAL Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 39 ILE Chi-restraints excluded: chain I residue 67 GLU Chi-restraints excluded: chain I residue 70 TYR Chi-restraints excluded: chain I residue 82 VAL Chi-restraints excluded: chain I residue 90 VAL Chi-restraints excluded: chain I residue 138 ILE Chi-restraints excluded: chain I residue 152 SER Chi-restraints excluded: chain I residue 187 GLU Chi-restraints excluded: chain I residue 188 PHE Chi-restraints excluded: chain I residue 331 LYS Chi-restraints excluded: chain I residue 335 THR Chi-restraints excluded: chain I residue 384 LEU Chi-restraints excluded: chain I residue 400 VAL Chi-restraints excluded: chain I residue 471 VAL Chi-restraints excluded: chain I residue 472 GLU Chi-restraints excluded: chain I residue 510 GLN Chi-restraints excluded: chain I residue 514 PHE Chi-restraints excluded: chain I residue 561 ILE Chi-restraints excluded: chain I residue 598 VAL Chi-restraints excluded: chain I residue 600 THR Chi-restraints excluded: chain I residue 646 SER Chi-restraints excluded: chain I residue 655 VAL Chi-restraints excluded: chain I residue 687 ARG Chi-restraints excluded: chain I residue 693 LEU Chi-restraints excluded: chain I residue 717 VAL Chi-restraints excluded: chain I residue 723 VAL Chi-restraints excluded: chain I residue 741 MET Chi-restraints excluded: chain I residue 799 ASN Chi-restraints excluded: chain I residue 800 MET Chi-restraints excluded: chain I residue 845 LEU Chi-restraints excluded: chain I residue 920 VAL Chi-restraints excluded: chain I residue 992 LEU Chi-restraints excluded: chain I residue 1056 VAL Chi-restraints excluded: chain I residue 1083 GLU Chi-restraints excluded: chain I residue 1151 LEU Chi-restraints excluded: chain I residue 1163 THR Chi-restraints excluded: chain I residue 1206 THR Chi-restraints excluded: chain I residue 1254 VAL Chi-restraints excluded: chain I residue 1262 LYS Chi-restraints excluded: chain J residue 46 TYR Chi-restraints excluded: chain J residue 83 VAL Chi-restraints excluded: chain J residue 88 CYS Chi-restraints excluded: chain J residue 93 THR Chi-restraints excluded: chain J residue 126 LEU Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 172 PHE Chi-restraints excluded: chain J residue 192 MET Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 223 LEU Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 332 LYS Chi-restraints excluded: chain J residue 353 SER Chi-restraints excluded: chain J residue 357 VAL Chi-restraints excluded: chain J residue 363 LEU Chi-restraints excluded: chain J residue 468 VAL Chi-restraints excluded: chain J residue 470 VAL Chi-restraints excluded: chain J residue 506 VAL Chi-restraints excluded: chain J residue 545 HIS Chi-restraints excluded: chain J residue 553 THR Chi-restraints excluded: chain J residue 568 SER Chi-restraints excluded: chain J residue 574 VAL Chi-restraints excluded: chain J residue 591 ILE Chi-restraints excluded: chain J residue 651 HIS Chi-restraints excluded: chain J residue 660 GLU Chi-restraints excluded: chain J residue 744 ARG Chi-restraints excluded: chain J residue 790 THR Chi-restraints excluded: chain J residue 796 LEU Chi-restraints excluded: chain J residue 882 VAL Chi-restraints excluded: chain J residue 887 SER Chi-restraints excluded: chain J residue 1107 VAL Chi-restraints excluded: chain J residue 1115 ILE Chi-restraints excluded: chain J residue 1169 THR Chi-restraints excluded: chain J residue 1272 SER Chi-restraints excluded: chain J residue 1320 ILE Chi-restraints excluded: chain K residue 13 ILE Chi-restraints excluded: chain K residue 15 ASN Chi-restraints excluded: chain K residue 41 GLU Chi-restraints excluded: chain L residue 12 LEU Chi-restraints excluded: chain L residue 51 MET Chi-restraints excluded: chain L residue 94 THR Chi-restraints excluded: chain L residue 95 THR Chi-restraints excluded: chain L residue 165 PHE Chi-restraints excluded: chain L residue 256 PHE Chi-restraints excluded: chain L residue 266 PHE Chi-restraints excluded: chain L residue 305 LEU Chi-restraints excluded: chain L residue 396 ASN Chi-restraints excluded: chain L residue 474 MET Chi-restraints excluded: chain L residue 539 SER Chi-restraints excluded: chain L residue 569 THR Chi-restraints excluded: chain L residue 573 LEU Chi-restraints excluded: chain L residue 582 VAL Chi-restraints excluded: chain L residue 606 VAL Chi-restraints excluded: chain M residue 262 LEU Chi-restraints excluded: chain M residue 295 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 388 random chunks: chunk 340 optimal weight: 5.9990 chunk 358 optimal weight: 1.9990 chunk 326 optimal weight: 8.9990 chunk 348 optimal weight: 4.9990 chunk 209 optimal weight: 1.9990 chunk 151 optimal weight: 0.9980 chunk 273 optimal weight: 8.9990 chunk 106 optimal weight: 0.7980 chunk 314 optimal weight: 0.8980 chunk 329 optimal weight: 10.0000 chunk 347 optimal weight: 7.9990 overall best weight: 1.3384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: I 628 HIS I 766 ASN J 94 GLN ** J 300 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 951 GLN ** J1098 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 283 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7164 moved from start: 1.0716 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.060 32391 Z= 0.353 Angle : 0.715 11.262 44110 Z= 0.361 Chirality : 0.045 0.172 5069 Planarity : 0.005 0.132 5462 Dihedral : 14.715 149.959 5382 Min Nonbonded Distance : 2.023 Molprobity Statistics. All-atom Clashscore : 7.93 Ramachandran Plot: Outliers : 0.08 % Allowed : 6.74 % Favored : 93.19 % Rotamer: Outliers : 3.87 % Allowed : 20.03 % Favored : 76.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.00 % Cis-general : 0.03 % Twisted Proline : 1.33 % Twisted General : 0.03 % 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: -0.75 (0.14), residues: 3801 helix: 1.00 (0.14), residues: 1509 sheet: -1.12 (0.25), residues: 430 loop : -1.64 (0.14), residues: 1862 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP J 868 HIS 0.009 0.001 HIS J 777 PHE 0.017 0.002 PHE J 62 TYR 0.031 0.002 TYR L 394 ARG 0.016 0.001 ARG L 468 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 491 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 126 poor density : 365 time to evaluate : 3.498 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: G 15 ASP cc_start: 0.6574 (OUTLIER) cc_final: 0.6276 (m-30) REVERT: G 51 MET cc_start: 0.8936 (mmp) cc_final: 0.8719 (mmp) REVERT: G 75 GLN cc_start: 0.8923 (OUTLIER) cc_final: 0.8348 (tt0) REVERT: G 136 GLU cc_start: 0.8618 (tm-30) cc_final: 0.8413 (tm-30) REVERT: G 215 GLU cc_start: 0.7195 (tm-30) cc_final: 0.6958 (tt0) REVERT: G 217 ILE cc_start: 0.7452 (pt) cc_final: 0.7243 (mt) REVERT: H 7 GLU cc_start: 0.6620 (tm-30) cc_final: 0.6236 (pp20) REVERT: H 38 THR cc_start: 0.8222 (OUTLIER) cc_final: 0.7317 (m) REVERT: H 50 SER cc_start: 0.8949 (m) cc_final: 0.8720 (m) REVERT: H 80 GLU cc_start: 0.7706 (tp30) cc_final: 0.7352 (tm-30) REVERT: H 95 LYS cc_start: 0.7873 (OUTLIER) cc_final: 0.7460 (pttm) REVERT: H 204 GLU cc_start: 0.7696 (tt0) cc_final: 0.7182 (pt0) REVERT: I 39 ILE cc_start: 0.7614 (OUTLIER) cc_final: 0.7113 (mp) REVERT: I 47 TYR cc_start: 0.6636 (OUTLIER) cc_final: 0.6262 (p90) REVERT: I 70 TYR cc_start: 0.5903 (OUTLIER) cc_final: 0.5068 (t80) REVERT: I 74 ARG cc_start: 0.7332 (ptt180) cc_final: 0.6781 (ptt-90) REVERT: I 119 GLU cc_start: 0.8063 (pm20) cc_final: 0.7721 (pm20) REVERT: I 126 GLU cc_start: 0.6757 (mt-10) cc_final: 0.6285 (mm-30) REVERT: I 130 MET cc_start: 0.8988 (ttm) cc_final: 0.8646 (ttm) REVERT: I 239 MET cc_start: 0.4904 (ttm) cc_final: 0.4691 (mtt) REVERT: I 429 MET cc_start: 0.6708 (mtm) cc_final: 0.6301 (mtm) REVERT: I 445 ILE cc_start: 0.8318 (pt) cc_final: 0.7822 (mm) REVERT: I 470 ARG cc_start: 0.7282 (ttm-80) cc_final: 0.6867 (mtp180) REVERT: I 472 GLU cc_start: 0.5751 (OUTLIER) cc_final: 0.5176 (tt0) REVERT: I 503 LYS cc_start: 0.7338 (ttpp) cc_final: 0.6972 (tptp) REVERT: I 681 MET cc_start: 0.7960 (ttm) cc_final: 0.7684 (mtp) REVERT: I 684 ASN cc_start: 0.7584 (t0) cc_final: 0.6894 (m-40) REVERT: I 687 ARG cc_start: 0.8086 (OUTLIER) cc_final: 0.7203 (ttp80) REVERT: I 693 LEU cc_start: 0.8362 (OUTLIER) cc_final: 0.8017 (tt) REVERT: I 768 MET cc_start: 0.8204 (mtt) cc_final: 0.7694 (mtm) REVERT: I 800 MET cc_start: 0.8692 (OUTLIER) cc_final: 0.8086 (mtp) REVERT: I 1083 GLU cc_start: 0.8305 (OUTLIER) cc_final: 0.7873 (pm20) REVERT: I 1090 ASN cc_start: 0.8204 (t0) cc_final: 0.7944 (m-40) REVERT: I 1143 GLU cc_start: 0.7142 (tm-30) cc_final: 0.6457 (mp0) REVERT: I 1158 LYS cc_start: 0.8388 (mptt) cc_final: 0.7917 (mmtp) REVERT: I 1170 MET cc_start: 0.8395 (tpt) cc_final: 0.8152 (tpt) REVERT: I 1178 LYS cc_start: 0.8499 (mtmm) cc_final: 0.7657 (mtpp) REVERT: I 1262 LYS cc_start: 0.6877 (OUTLIER) cc_final: 0.6365 (mtmt) REVERT: I 1273 MET cc_start: 0.8159 (mtm) cc_final: 0.7812 (mtm) REVERT: I 1297 ASP cc_start: 0.8410 (t0) cc_final: 0.7943 (t0) REVERT: J 53 ARG cc_start: 0.7785 (tpm170) cc_final: 0.7582 (tpp80) REVERT: J 60 ARG cc_start: 0.8010 (ttp80) cc_final: 0.7613 (ttt90) REVERT: J 148 GLU cc_start: 0.7310 (tt0) cc_final: 0.6742 (tm-30) REVERT: J 204 GLU cc_start: 0.7660 (OUTLIER) cc_final: 0.6867 (tm-30) REVERT: J 300 GLN cc_start: 0.6856 (mm-40) cc_final: 0.6465 (mm-40) REVERT: J 410 ASP cc_start: 0.7320 (t0) cc_final: 0.7114 (m-30) REVERT: J 534 GLU cc_start: 0.7690 (tt0) cc_final: 0.7260 (tt0) REVERT: J 550 VAL cc_start: 0.8844 (m) cc_final: 0.8570 (t) REVERT: J 560 ASN cc_start: 0.7400 (p0) cc_final: 0.6982 (p0) REVERT: J 566 LYS cc_start: 0.7535 (tttt) cc_final: 0.7225 (tttp) REVERT: J 660 GLU cc_start: 0.7580 (OUTLIER) cc_final: 0.7324 (tm-30) REVERT: J 677 GLU cc_start: 0.7359 (mm-30) cc_final: 0.6873 (tp30) REVERT: J 846 GLU cc_start: 0.7068 (mt-10) cc_final: 0.6848 (pp20) REVERT: J 867 GLN cc_start: 0.7206 (OUTLIER) cc_final: 0.6963 (tt0) REVERT: J 1115 ILE cc_start: 0.6030 (OUTLIER) cc_final: 0.5682 (pt) REVERT: J 1149 ARG cc_start: 0.7724 (mmm-85) cc_final: 0.7461 (mmm160) REVERT: J 1189 MET cc_start: 0.8151 (tmm) cc_final: 0.7859 (tpt) REVERT: J 1219 ASP cc_start: 0.7625 (m-30) cc_final: 0.7370 (m-30) REVERT: J 1231 ARG cc_start: 0.7107 (mtm110) cc_final: 0.6005 (mmp-170) REVERT: J 1284 ARG cc_start: 0.7127 (ttt90) cc_final: 0.6812 (tpt170) REVERT: J 1311 LYS cc_start: 0.7966 (tptt) cc_final: 0.7570 (ttmm) REVERT: J 1340 LYS cc_start: 0.7564 (mmmt) cc_final: 0.7231 (mttp) REVERT: K 15 ASN cc_start: 0.7338 (OUTLIER) cc_final: 0.7023 (t0) REVERT: K 62 GLN cc_start: 0.7808 (tp40) cc_final: 0.7551 (tp40) REVERT: K 68 GLU cc_start: 0.7254 (tp30) cc_final: 0.7036 (tp30) REVERT: L 396 ASN cc_start: 0.8747 (t0) cc_final: 0.8411 (t0) REVERT: L 474 MET cc_start: 0.8547 (OUTLIER) cc_final: 0.7924 (mtt) REVERT: L 489 MET cc_start: 0.6731 (mtp) cc_final: 0.6247 (mtt) REVERT: L 492 ASP cc_start: 0.7806 (p0) cc_final: 0.6804 (t0) REVERT: L 539 SER cc_start: 0.8548 (OUTLIER) cc_final: 0.8340 (t) REVERT: L 561 MET cc_start: 0.8479 (OUTLIER) cc_final: 0.8237 (ttm) REVERT: M 316 MET cc_start: 0.7774 (ppp) cc_final: 0.7208 (pmm) outliers start: 126 outliers final: 86 residues processed: 465 average time/residue: 0.4141 time to fit residues: 309.9745 Evaluate side-chains 441 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 107 poor density : 334 time to evaluate : 3.045 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 15 ASP Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 75 GLN Chi-restraints excluded: chain G residue 97 GLU Chi-restraints excluded: chain G residue 173 VAL Chi-restraints excluded: chain G residue 178 SER Chi-restraints excluded: chain G residue 204 GLU Chi-restraints excluded: chain G residue 229 GLU Chi-restraints excluded: chain H residue 16 ILE Chi-restraints excluded: chain H residue 38 THR Chi-restraints excluded: chain H residue 49 SER Chi-restraints excluded: chain H residue 95 LYS Chi-restraints excluded: chain H residue 98 VAL Chi-restraints excluded: chain H residue 101 THR Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 146 VAL Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 39 ILE Chi-restraints excluded: chain I residue 47 TYR Chi-restraints excluded: chain I residue 67 GLU Chi-restraints excluded: chain I residue 70 TYR Chi-restraints excluded: chain I residue 82 VAL Chi-restraints excluded: chain I residue 90 VAL Chi-restraints excluded: chain I residue 138 ILE Chi-restraints excluded: chain I residue 187 GLU Chi-restraints excluded: chain I residue 331 LYS Chi-restraints excluded: chain I residue 335 THR Chi-restraints excluded: chain I residue 400 VAL Chi-restraints excluded: chain I residue 410 LEU Chi-restraints excluded: chain I residue 471 VAL Chi-restraints excluded: chain I residue 472 GLU Chi-restraints excluded: chain I residue 510 GLN Chi-restraints excluded: chain I residue 514 PHE Chi-restraints excluded: chain I residue 561 ILE Chi-restraints excluded: chain I residue 598 VAL Chi-restraints excluded: chain I residue 600 THR Chi-restraints excluded: chain I residue 655 VAL Chi-restraints excluded: chain I residue 687 ARG Chi-restraints excluded: chain I residue 693 LEU Chi-restraints excluded: chain I residue 717 VAL Chi-restraints excluded: chain I residue 723 VAL Chi-restraints excluded: chain I residue 800 MET Chi-restraints excluded: chain I residue 920 VAL Chi-restraints excluded: chain I residue 992 LEU Chi-restraints excluded: chain I residue 1056 VAL Chi-restraints excluded: chain I residue 1083 GLU Chi-restraints excluded: chain I residue 1151 LEU Chi-restraints excluded: chain I residue 1163 THR Chi-restraints excluded: chain I residue 1206 THR Chi-restraints excluded: chain I residue 1254 VAL Chi-restraints excluded: chain I residue 1262 LYS Chi-restraints excluded: chain J residue 46 TYR Chi-restraints excluded: chain J residue 78 LEU Chi-restraints excluded: chain J residue 83 VAL Chi-restraints excluded: chain J residue 88 CYS Chi-restraints excluded: chain J residue 93 THR Chi-restraints excluded: chain J residue 126 LEU Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 172 PHE Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 221 ILE Chi-restraints excluded: chain J residue 223 LEU Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 332 LYS Chi-restraints excluded: chain J residue 353 SER Chi-restraints excluded: chain J residue 357 VAL Chi-restraints excluded: chain J residue 363 LEU Chi-restraints excluded: chain J residue 470 VAL Chi-restraints excluded: chain J residue 506 VAL Chi-restraints excluded: chain J residue 545 HIS Chi-restraints excluded: chain J residue 553 THR Chi-restraints excluded: chain J residue 568 SER Chi-restraints excluded: chain J residue 574 VAL Chi-restraints excluded: chain J residue 591 ILE Chi-restraints excluded: chain J residue 651 HIS Chi-restraints excluded: chain J residue 660 GLU Chi-restraints excluded: chain J residue 744 ARG Chi-restraints excluded: chain J residue 790 THR Chi-restraints excluded: chain J residue 796 LEU Chi-restraints excluded: chain J residue 867 GLN Chi-restraints excluded: chain J residue 882 VAL Chi-restraints excluded: chain J residue 887 SER Chi-restraints excluded: chain J residue 1107 VAL Chi-restraints excluded: chain J residue 1115 ILE Chi-restraints excluded: chain J residue 1169 THR Chi-restraints excluded: chain J residue 1272 SER Chi-restraints excluded: chain J residue 1320 ILE Chi-restraints excluded: chain J residue 1344 LEU Chi-restraints excluded: chain K residue 13 ILE Chi-restraints excluded: chain K residue 15 ASN Chi-restraints excluded: chain K residue 41 GLU Chi-restraints excluded: chain K residue 66 VAL Chi-restraints excluded: chain L residue 12 LEU Chi-restraints excluded: chain L residue 51 MET Chi-restraints excluded: chain L residue 94 THR Chi-restraints excluded: chain L residue 95 THR Chi-restraints excluded: chain L residue 165 PHE Chi-restraints excluded: chain L residue 266 PHE Chi-restraints excluded: chain L residue 305 LEU Chi-restraints excluded: chain L residue 474 MET Chi-restraints excluded: chain L residue 539 SER Chi-restraints excluded: chain L residue 561 MET Chi-restraints excluded: chain L residue 569 THR Chi-restraints excluded: chain L residue 573 LEU Chi-restraints excluded: chain L residue 582 VAL Chi-restraints excluded: chain L residue 606 VAL Chi-restraints excluded: chain M residue 262 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 388 random chunks: chunk 228 optimal weight: 0.9990 chunk 368 optimal weight: 3.9990 chunk 224 optimal weight: 0.6980 chunk 174 optimal weight: 0.7980 chunk 256 optimal weight: 0.6980 chunk 386 optimal weight: 10.0000 chunk 355 optimal weight: 1.9990 chunk 307 optimal weight: 1.9990 chunk 31 optimal weight: 0.6980 chunk 237 optimal weight: 0.8980 chunk 188 optimal weight: 0.6980 overall best weight: 0.7180 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 137 ASN I 799 ASN J 364 HIS ** J 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J1098 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 362 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 396 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7130 moved from start: 1.0894 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.063 32391 Z= 0.224 Angle : 0.642 10.908 44110 Z= 0.322 Chirality : 0.042 0.192 5069 Planarity : 0.005 0.131 5462 Dihedral : 14.627 149.207 5380 Min Nonbonded Distance : 2.051 Molprobity Statistics. All-atom Clashscore : 7.49 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.84 % Favored : 94.11 % Rotamer: Outliers : 3.25 % Allowed : 21.20 % Favored : 75.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.00 % Cis-general : 0.03 % Twisted Proline : 1.33 % Twisted General : 0.03 % 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: -0.58 (0.14), residues: 3801 helix: 1.16 (0.14), residues: 1513 sheet: -1.01 (0.25), residues: 450 loop : -1.58 (0.14), residues: 1838 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP L 315 HIS 0.005 0.001 HIS J 430 PHE 0.015 0.001 PHE I 906 TYR 0.021 0.001 TYR L 425 ARG 0.010 0.000 ARG L 468 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 7602 Ramachandran restraints generated. 3801 Oldfield, 0 Emsley, 3801 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 459 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 106 poor density : 353 time to evaluate : 3.455 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: G 95 LYS cc_start: 0.8476 (mtmt) cc_final: 0.8080 (pttt) REVERT: H 7 GLU cc_start: 0.6804 (tm-30) cc_final: 0.6316 (pp20) REVERT: H 50 SER cc_start: 0.8794 (m) cc_final: 0.8508 (m) REVERT: H 80 GLU cc_start: 0.7622 (tp30) cc_final: 0.7326 (tm-30) REVERT: H 95 LYS cc_start: 0.7880 (OUTLIER) cc_final: 0.7488 (pttm) REVERT: H 97 GLU cc_start: 0.8238 (OUTLIER) cc_final: 0.7706 (tp30) REVERT: H 204 GLU cc_start: 0.7606 (tt0) cc_final: 0.7090 (pt0) REVERT: I 39 ILE cc_start: 0.7640 (OUTLIER) cc_final: 0.7178 (mp) REVERT: I 70 TYR cc_start: 0.5948 (OUTLIER) cc_final: 0.5079 (t80) REVERT: I 74 ARG cc_start: 0.7286 (ptt180) cc_final: 0.7021 (ptt-90) REVERT: I 119 GLU cc_start: 0.8020 (pm20) cc_final: 0.7633 (mp0) REVERT: I 126 GLU cc_start: 0.6752 (mt-10) cc_final: 0.6294 (mm-30) REVERT: I 130 MET cc_start: 0.8878 (ttm) cc_final: 0.8559 (ttm) REVERT: I 151 ARG cc_start: 0.8690 (ptm160) cc_final: 0.8151 (mtm180) REVERT: I 369 MET cc_start: 0.6717 (tmm) cc_final: 0.5694 (ttp) REVERT: I 429 MET cc_start: 0.6673 (mtm) cc_final: 0.6283 (mtm) REVERT: I 445 ILE cc_start: 0.8259 (pt) cc_final: 0.7739 (mm) REVERT: I 463 GLN cc_start: 0.7140 (OUTLIER) cc_final: 0.6814 (mp10) REVERT: I 470 ARG cc_start: 0.7152 (ttm-80) cc_final: 0.6817 (mtp180) REVERT: I 472 GLU cc_start: 0.5602 (OUTLIER) cc_final: 0.5010 (tt0) REVERT: I 503 LYS cc_start: 0.7334 (ttpp) cc_final: 0.6917 (tppt) REVERT: I 514 PHE cc_start: 0.8760 (OUTLIER) cc_final: 0.7973 (t80) REVERT: I 681 MET cc_start: 0.7951 (ttm) cc_final: 0.7698 (mtp) REVERT: I 684 ASN cc_start: 0.7531 (t0) cc_final: 0.6927 (m-40) REVERT: I 687 ARG cc_start: 0.8106 (OUTLIER) cc_final: 0.7204 (ttp80) REVERT: I 768 MET cc_start: 0.8198 (mtt) cc_final: 0.7711 (mtm) REVERT: I 800 MET cc_start: 0.8650 (OUTLIER) cc_final: 0.8179 (mtp) REVERT: I 922 ASN cc_start: 0.8270 (m-40) cc_final: 0.7928 (m-40) REVERT: I 1083 GLU cc_start: 0.8163 (OUTLIER) cc_final: 0.7844 (pm20) REVERT: I 1090 ASN cc_start: 0.8084 (t0) cc_final: 0.7830 (m-40) REVERT: I 1143 GLU cc_start: 0.7083 (tm-30) cc_final: 0.6436 (mp0) REVERT: I 1158 LYS cc_start: 0.8352 (mptt) cc_final: 0.7886 (mmtp) REVERT: I 1168 GLU cc_start: 0.7714 (mp0) cc_final: 0.7129 (mp0) REVERT: I 1178 LYS cc_start: 0.8468 (mtmm) cc_final: 0.8222 (mtmm) REVERT: I 1262 LYS cc_start: 0.6837 (OUTLIER) cc_final: 0.6401 (mtmt) REVERT: I 1273 MET cc_start: 0.8068 (mtm) cc_final: 0.7721 (mtp) REVERT: I 1297 ASP cc_start: 0.8211 (t0) cc_final: 0.7766 (t0) REVERT: J 53 ARG cc_start: 0.7839 (tpm170) cc_final: 0.7553 (tpp80) REVERT: J 60 ARG cc_start: 0.7969 (ttp80) cc_final: 0.7623 (ttt90) REVERT: J 148 GLU cc_start: 0.7321 (tt0) cc_final: 0.6698 (pp20) REVERT: J 164 GLN cc_start: 0.7858 (tm-30) cc_final: 0.7602 (tm-30) REVERT: J 186 GLN cc_start: 0.6914 (tm-30) cc_final: 0.6555 (tt0) REVERT: J 204 GLU cc_start: 0.7627 (OUTLIER) cc_final: 0.6883 (tm-30) REVERT: J 485 MET cc_start: 0.8687 (mmt) cc_final: 0.8219 (mmt) REVERT: J 500 ILE cc_start: 0.7750 (mm) cc_final: 0.7322 (pt) REVERT: J 534 GLU cc_start: 0.7579 (tt0) cc_final: 0.7195 (tt0) REVERT: J 566 LYS cc_start: 0.7547 (tttt) cc_final: 0.7240 (tttp) REVERT: J 677 GLU cc_start: 0.7242 (mm-30) cc_final: 0.6708 (tp30) REVERT: J 738 ARG cc_start: 0.7165 (ptp-170) cc_final: 0.6789 (mtp180) REVERT: J 795 TYR cc_start: 0.7807 (t80) cc_final: 0.7577 (t80) REVERT: J 846 GLU cc_start: 0.7046 (mt-10) cc_final: 0.6822 (pp20) REVERT: J 1115 ILE cc_start: 0.5990 (OUTLIER) cc_final: 0.5615 (pt) REVERT: J 1149 ARG cc_start: 0.7730 (mmm-85) cc_final: 0.7452 (mmm160) REVERT: J 1189 MET cc_start: 0.8054 (tmm) cc_final: 0.7787 (tpt) REVERT: J 1231 ARG cc_start: 0.6795 (mtm110) cc_final: 0.5711 (mmp-170) REVERT: J 1284 ARG cc_start: 0.7148 (ttt90) cc_final: 0.6842 (tpt170) REVERT: J 1340 LYS cc_start: 0.7499 (mmmt) cc_final: 0.7192 (mttt) REVERT: K 15 ASN cc_start: 0.7055 (OUTLIER) cc_final: 0.6805 (t0) REVERT: K 68 GLU cc_start: 0.7138 (tp30) cc_final: 0.6918 (tp30) REVERT: L 396 ASN cc_start: 0.8508 (OUTLIER) cc_final: 0.8137 (t0) REVERT: L 474 MET cc_start: 0.8552 (OUTLIER) cc_final: 0.7959 (mtt) REVERT: L 489 MET cc_start: 0.6725 (mtp) cc_final: 0.6379 (mtt) REVERT: L 492 ASP cc_start: 0.7843 (p0) cc_final: 0.6929 (t0) REVERT: L 539 SER cc_start: 0.8521 (OUTLIER) cc_final: 0.8295 (t) REVERT: L 561 MET cc_start: 0.8432 (ttp) cc_final: 0.7860 (ttp) REVERT: M 316 MET cc_start: 0.7727 (ppp) cc_final: 0.7153 (pmm) outliers start: 106 outliers final: 79 residues processed: 432 average time/residue: 0.4321 time to fit residues: 300.6041 Evaluate side-chains 432 residues out of total 3281 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 96 poor density : 336 time to evaluate : 3.266 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain G residue 26 VAL Chi-restraints excluded: chain G residue 97 GLU Chi-restraints excluded: chain G residue 137 ASN Chi-restraints excluded: chain G residue 173 VAL Chi-restraints excluded: chain G residue 178 SER Chi-restraints excluded: chain G residue 204 GLU Chi-restraints excluded: chain G residue 229 GLU Chi-restraints excluded: chain H residue 16 ILE Chi-restraints excluded: chain H residue 38 THR Chi-restraints excluded: chain H residue 49 SER Chi-restraints excluded: chain H residue 95 LYS Chi-restraints excluded: chain H residue 97 GLU Chi-restraints excluded: chain H residue 101 THR Chi-restraints excluded: chain H residue 124 VAL Chi-restraints excluded: chain H residue 146 VAL Chi-restraints excluded: chain I residue 21 VAL Chi-restraints excluded: chain I residue 39 ILE Chi-restraints excluded: chain I residue 67 GLU Chi-restraints excluded: chain I residue 70 TYR Chi-restraints excluded: chain I residue 82 VAL Chi-restraints excluded: chain I residue 90 VAL Chi-restraints excluded: chain I residue 187 GLU Chi-restraints excluded: chain I residue 331 LYS Chi-restraints excluded: chain I residue 335 THR Chi-restraints excluded: chain I residue 410 LEU Chi-restraints excluded: chain I residue 463 GLN Chi-restraints excluded: chain I residue 471 VAL Chi-restraints excluded: chain I residue 472 GLU Chi-restraints excluded: chain I residue 510 GLN Chi-restraints excluded: chain I residue 514 PHE Chi-restraints excluded: chain I residue 561 ILE Chi-restraints excluded: chain I residue 598 VAL Chi-restraints excluded: chain I residue 600 THR Chi-restraints excluded: chain I residue 655 VAL Chi-restraints excluded: chain I residue 687 ARG Chi-restraints excluded: chain I residue 693 LEU Chi-restraints excluded: chain I residue 717 VAL Chi-restraints excluded: chain I residue 799 ASN Chi-restraints excluded: chain I residue 800 MET Chi-restraints excluded: chain I residue 845 LEU Chi-restraints excluded: chain I residue 920 VAL Chi-restraints excluded: chain I residue 992 LEU Chi-restraints excluded: chain I residue 1056 VAL Chi-restraints excluded: chain I residue 1083 GLU Chi-restraints excluded: chain I residue 1151 LEU Chi-restraints excluded: chain I residue 1163 THR Chi-restraints excluded: chain I residue 1206 THR Chi-restraints excluded: chain I residue 1254 VAL Chi-restraints excluded: chain I residue 1262 LYS Chi-restraints excluded: chain J residue 46 TYR Chi-restraints excluded: chain J residue 83 VAL Chi-restraints excluded: chain J residue 88 CYS Chi-restraints excluded: chain J residue 93 THR Chi-restraints excluded: chain J residue 126 LEU Chi-restraints excluded: chain J residue 147 ILE Chi-restraints excluded: chain J residue 172 PHE Chi-restraints excluded: chain J residue 204 GLU Chi-restraints excluded: chain J residue 221 ILE Chi-restraints excluded: chain J residue 223 LEU Chi-restraints excluded: chain J residue 244 VAL Chi-restraints excluded: chain J residue 332 LYS Chi-restraints excluded: chain J residue 353 SER Chi-restraints excluded: chain J residue 357 VAL Chi-restraints excluded: chain J residue 434 ILE Chi-restraints excluded: chain J residue 470 VAL Chi-restraints excluded: chain J residue 506 VAL Chi-restraints excluded: chain J residue 545 HIS Chi-restraints excluded: chain J residue 568 SER Chi-restraints excluded: chain J residue 574 VAL Chi-restraints excluded: chain J residue 591 ILE Chi-restraints excluded: chain J residue 660 GLU Chi-restraints excluded: chain J residue 744 ARG Chi-restraints excluded: chain J residue 790 THR Chi-restraints excluded: chain J residue 796 LEU Chi-restraints excluded: chain J residue 882 VAL Chi-restraints excluded: chain J residue 887 SER Chi-restraints excluded: chain J residue 1107 VAL Chi-restraints excluded: chain J residue 1115 ILE Chi-restraints excluded: chain J residue 1169 THR Chi-restraints excluded: chain J residue 1272 SER Chi-restraints excluded: chain J residue 1320 ILE Chi-restraints excluded: chain K residue 13 ILE Chi-restraints excluded: chain K residue 15 ASN Chi-restraints excluded: chain K residue 66 VAL Chi-restraints excluded: chain L residue 12 LEU Chi-restraints excluded: chain L residue 51 MET Chi-restraints excluded: chain L residue 94 THR Chi-restraints excluded: chain L residue 95 THR Chi-restraints excluded: chain L residue 165 PHE Chi-restraints excluded: chain L residue 396 ASN Chi-restraints excluded: chain L residue 474 MET Chi-restraints excluded: chain L residue 539 SER Chi-restraints excluded: chain L residue 569 THR Chi-restraints excluded: chain L residue 573 LEU Chi-restraints excluded: chain L residue 582 VAL Chi-restraints excluded: chain L residue 606 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 388 random chunks: chunk 244 optimal weight: 1.9990 chunk 327 optimal weight: 1.9990 chunk 94 optimal weight: 0.1980 chunk 283 optimal weight: 0.0040 chunk 45 optimal weight: 0.8980 chunk 85 optimal weight: 5.9990 chunk 308 optimal weight: 3.9990 chunk 129 optimal weight: 3.9990 chunk 316 optimal weight: 0.6980 chunk 39 optimal weight: 0.9980 chunk 56 optimal weight: 0.3980 overall best weight: 0.4392 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 137 ASN J 300 GLN ** J 495 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 545 HIS ** J1098 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 362 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 396 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4525 r_free = 0.4525 target = 0.214927 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3631 r_free = 0.3631 target = 0.133194 restraints weight = 37057.838| |-----------------------------------------------------------------------------| r_work (start): 0.3667 rms_B_bonded: 3.04 r_work: 0.3346 rms_B_bonded: 3.81 restraints_weight: 0.5000 r_work (final): 0.3346 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7832 moved from start: 1.0991 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 32391 Z= 0.183 Angle : 0.627 11.005 44110 Z= 0.315 Chirality : 0.041 0.190 5069 Planarity : 0.005 0.127 5462 Dihedral : 14.571 149.091 5380 Min Nonbonded Distance : 2.053 Molprobity Statistics. All-atom Clashscore : 7.40 Ramachandran Plot: Outliers : 0.05 % Allowed : 5.55 % Favored : 94.40 % Rotamer: Outliers : 2.94 % Allowed : 21.84 % Favored : 75.21 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 2.00 % Cis-general : 0.03 % Twisted Proline : 1.33 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.42 (0.14), residues: 3801 helix: 1.29 (0.14), residues: 1511 sheet: -0.83 (0.26), residues: 428 loop : -1.52 (0.14), residues: 1862 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP L 315 HIS 0.004 0.001 HIS J 430 PHE 0.027 0.001 PHE I 906 TYR 0.022 0.001 TYR L 425 ARG 0.010 0.000 ARG L 468 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8206.71 seconds wall clock time: 213 minutes 27.51 seconds (12807.51 seconds total)