Starting phenix.real_space_refine on Sat Apr 13 06:37:20 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxu_32188/04_2024/7vxu_32188_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxu_32188/04_2024/7vxu_32188.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxu_32188/04_2024/7vxu_32188_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxu_32188/04_2024/7vxu_32188_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxu_32188/04_2024/7vxu_32188_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxu_32188/04_2024/7vxu_32188.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxu_32188/04_2024/7vxu_32188.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxu_32188/04_2024/7vxu_32188_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7vxu_32188/04_2024/7vxu_32188_updated.pdb" } resolution = 2.8 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= 0.000 sd= 0.004 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 8 Type Number sf(0) Gaussians Fe 28 7.16 5 Zn 1 6.06 5 P 9 5.49 5 Mg 1 5.21 5 S 188 5.16 5 C 17704 2.51 5 N 4878 2.21 5 O 5156 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 119": "OE1" <-> "OE2" Residue "A GLU 178": "OE1" <-> "OE2" Residue "A ASP 194": "OD1" <-> "OD2" Residue "A GLU 289": "OE1" <-> "OE2" Residue "A GLU 445": "OE1" <-> "OE2" Residue "A GLU 448": "OE1" <-> "OE2" Residue "B GLU 100": "OE1" <-> "OE2" Residue "B GLU 110": "OE1" <-> "OE2" Residue "B GLU 111": "OE1" <-> "OE2" Residue "B PHE 173": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 65": "OE1" <-> "OE2" Residue "E GLU 92": "OE1" <-> "OE2" Residue "F GLU 18": "OE1" <-> "OE2" Residue "F GLU 57": "OE1" <-> "OE2" Residue "F GLU 92": "OE1" <-> "OE2" Residue "G GLU 129": "OE1" <-> "OE2" Residue "G GLU 143": "OE1" <-> "OE2" Residue "I GLU 30": "OE1" <-> "OE2" Residue "I GLU 105": "OE1" <-> "OE2" Residue "J GLU 87": "OE1" <-> "OE2" Residue "J TYR 89": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 107": "OE1" <-> "OE2" Residue "J GLU 133": "OE1" <-> "OE2" Residue "J GLU 158": "OE1" <-> "OE2" Residue "J GLU 188": "OE1" <-> "OE2" Residue "J GLU 234": "OE1" <-> "OE2" Residue "J GLU 336": "OE1" <-> "OE2" Residue "J GLU 351": "OE1" <-> "OE2" Residue "L GLU 105": "OE1" <-> "OE2" Residue "L GLU 132": "OE1" <-> "OE2" Residue "M GLU 161": "OE1" <-> "OE2" Residue "M GLU 188": "OE1" <-> "OE2" Residue "M GLU 217": "OE1" <-> "OE2" Residue "M GLU 244": "OE1" <-> "OE2" Residue "M GLU 369": "OE1" <-> "OE2" Residue "M GLU 535": "OE1" <-> "OE2" Residue "M GLU 628": "OE1" <-> "OE2" Residue "M GLU 670": "OE1" <-> "OE2" Residue "N GLU 136": "OE1" <-> "OE2" Residue "O GLU 202": "OE1" <-> "OE2" Residue "P GLU 167": "OE1" <-> "OE2" Residue "P GLU 169": "OE1" <-> "OE2" Residue "Q GLU 100": "OE1" <-> "OE2" Residue "Q PHE 174": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q GLU 206": "OE1" <-> "OE2" Residue "Q GLU 215": "OE1" <-> "OE2" Residue "Q GLU 260": "OE1" <-> "OE2" Residue "Q GLU 281": "OE1" <-> "OE2" Residue "Q GLU 315": "OE1" <-> "OE2" Residue "Q GLU 370": "OE1" <-> "OE2" Residue "Q GLU 387": "OE1" <-> "OE2" Residue "T GLU 36": "OE1" <-> "OE2" Residue "T GLU 64": "OE1" <-> "OE2" Residue "T GLU 105": "OE1" <-> "OE2" Time to flip residues: 0.08s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5288/modules/chem_data/mon_lib" Total number of atoms: 27965 Number of models: 1 Model: "" Number of chains: 27 Chain: "A" Number of atoms: 3318 Number of conformers: 1 Conformer: "" Number of residues, atoms: 431, 3318 Classifications: {'peptide': 431} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 409} Chain: "B" Number of atoms: 1412 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1412 Classifications: {'peptide': 176} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 165} Chain: "C" Number of atoms: 1244 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1244 Classifications: {'peptide': 156} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 145} 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: "E" Number of atoms: 971 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 971 Classifications: {'peptide': 115} Link IDs: {'PTRANS': 6, 'TRANS': 108} Chain: "F" Number of atoms: 691 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 691 Classifications: {'peptide': 86} Link IDs: {'PTRANS': 4, 'TRANS': 81} Chain: "G" Number of atoms: 678 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 678 Classifications: {'peptide': 88} Incomplete info: {'truncation_to_alanine': 9} Link IDs: {'PTRANS': 5, 'TRANS': 82} Unresolved non-hydrogen bonds: 31 Unresolved non-hydrogen angles: 38 Unresolved non-hydrogen dihedrals: 27 Planarities with less than four sites: {'TYR:plan': 1, 'GLU:plan': 1, 'ASP:plan': 3} Unresolved non-hydrogen planarities: 20 Chain: "H" Number of atoms: 910 Number of conformers: 1 Conformer: "" Number of residues, atoms: 112, 910 Classifications: {'peptide': 112} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 103} Chain: "I" Number of atoms: 780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 97, 780 Classifications: {'peptide': 97} Link IDs: {'PTRANS': 11, 'TRANS': 85} Chain breaks: 1 Chain: "J" Number of atoms: 2356 Number of conformers: 1 Conformer: "" Number of residues, atoms: 297, 2356 Classifications: {'peptide': 297} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 16, 'TRANS': 280} Chain breaks: 3 Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Planarities with less than four sites: {'ASP:plan': 1} Unresolved non-hydrogen planarities: 3 Chain: "K" Number of atoms: 355 Number of conformers: 1 Conformer: "" Number of residues, atoms: 42, 355 Classifications: {'peptide': 42} Link IDs: {'PTRANS': 3, 'TRANS': 38} Chain: "L" Number of atoms: 1016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 125, 1016 Classifications: {'peptide': 125} Link IDs: {'PTRANS': 6, 'TRANS': 118} Chain: "M" Number of atoms: 5296 Number of conformers: 1 Conformer: "" Number of residues, atoms: 690, 5296 Classifications: {'peptide': 690} Link IDs: {'PTRANS': 32, 'TRANS': 657} Chain: "N" Number of atoms: 1204 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1204 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 11, 'TRANS': 132} Chain: "O" Number of atoms: 1671 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1671 Classifications: {'peptide': 217} Link IDs: {'PCIS': 1, 'PTRANS': 20, 'TRANS': 195} Chain: "P" Number of atoms: 1738 Number of conformers: 1 Conformer: "" Number of residues, atoms: 208, 1738 Classifications: {'peptide': 208} Link IDs: {'PTRANS': 15, 'TRANS': 192} Chain: "Q" Number of atoms: 3044 Number of conformers: 1 Conformer: "" Number of residues, atoms: 379, 3044 Classifications: {'peptide': 379} Link IDs: {'PTRANS': 20, 'TRANS': 358} Chain breaks: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'2MR:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "T" Number of atoms: 741 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 741 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 4, 'TRANS': 91} Chain: "W" Number of atoms: 218 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 218 Classifications: {'peptide': 29} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 5, 'TRANS': 23} Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 7 Unresolved non-hydrogen dihedrals: 5 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "A" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 39 Unusual residues: {'FMN': 1, 'SF4': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 16 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 16 Unusual residues: {'SF4': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 107 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 107 Unusual residues: {'PEE': 1, 'PLX': 1, 'SF4': 1} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "G" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 35 Unusual residues: {'8Q1': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 48 Unusual residues: {'NDP': 1} Classifications: {'undetermined': 1} Chain: "M" Number of atoms: 21 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 21 Unusual residues: {' MG': 1, 'FES': 1, 'SF4': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "N" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 51 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 49 Unresolved non-hydrogen angles: 49 Unresolved non-hydrogen dihedrals: 49 Chain: "O" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 4 Unusual residues: {'FES': 1} Classifications: {'undetermined': 1} Chain: "T" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 2706 SG CYS A 382 48.821 49.379 102.225 1.00 59.61 S ATOM 3048 SG CYS A 425 48.248 45.883 107.885 1.00 58.89 S ATOM 2726 SG CYS A 385 45.609 45.076 102.168 1.00 59.05 S ATOM 2687 SG CYS A 379 43.837 50.207 106.254 1.00 63.64 S ATOM 3949 SG CYS B 113 37.230 66.608 68.123 1.00 53.35 S ATOM 3968 SG CYS B 116 42.398 63.877 71.648 1.00 52.06 S ATOM 3991 SG CYS B 119 43.288 66.719 66.224 1.00 46.31 S ATOM 4320 SG CYS B 162 40.525 60.975 66.848 1.00 49.80 S ATOM 4018 SG CYS B 123 49.414 69.443 61.490 1.00 51.87 S ATOM 4244 SG CYS B 152 47.340 67.834 55.711 1.00 45.96 S ATOM 4291 SG CYS B 158 45.348 64.122 60.447 1.00 51.25 S ATOM 4270 SG CYS B 155 51.571 64.249 58.872 1.00 57.54 S ATOM 5708 SG CYS C 166 53.314 67.661 51.375 1.00 50.88 S ATOM 4978 SG CYS C 71 58.133 67.670 47.277 1.00 65.70 S ATOM 4984 SG CYS C 72 54.789 69.495 45.338 1.00 56.72 S ATOM 4978 SG CYS C 71 58.133 67.670 47.277 1.00 65.70 S ATOM 5478 SG CYS C 136 56.303 72.336 50.082 1.00 54.16 S ATOM 14516 SG CYS M 131 41.921 63.590 83.826 1.00 59.47 S ATOM 14495 SG CYS M 128 45.361 59.128 80.426 1.00 60.60 S ATOM 14556 SG CYS M 137 47.626 62.327 85.797 1.00 59.40 S ATOM 14888 SG CYS M 179 46.345 62.045 96.907 1.00 54.14 S ATOM 15242 SG CYS M 226 43.181 65.133 92.765 1.00 58.99 S ATOM 14912 SG CYS M 182 41.034 65.149 98.826 1.00 54.24 S ATOM 14865 SG CYS M 176 40.543 59.686 95.251 1.00 58.79 S ATOM 14113 SG CYS M 78 57.846 57.107 100.188 1.00 65.59 S ATOM 14214 SG CYS M 92 56.268 59.081 102.751 1.00 71.16 S ATOM 14002 SG CYS M 64 51.820 59.245 100.313 1.00 58.16 S ATOM 14088 SG CYS M 75 52.644 57.481 97.331 1.00 57.91 S ATOM 21051 SG CYS O 135 32.287 32.334 110.281 1.00 68.86 S ATOM 21085 SG CYS O 140 32.060 28.913 111.076 1.00 76.95 S ATOM 21365 SG CYS O 176 36.739 33.970 112.888 1.00 81.42 S ATOM 21388 SG CYS O 180 36.941 30.458 112.875 1.00 74.21 S ATOM 27146 SG CYS T 86 29.830 53.337 75.982 1.00 59.72 S ATOM 27324 SG CYS T 111 30.769 56.487 76.826 1.00 67.23 S Time building chain proxies: 14.33, per 1000 atoms: 0.51 Number of scatterers: 27965 At special positions: 0 Unit cell: (125.681, 140.72, 157.907, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 8 Type Number sf(0) Zn 1 29.99 Fe 28 26.01 S 188 16.00 P 9 15.00 Mg 1 11.99 O 5156 8.00 N 4878 7.00 C 17704 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=1, symmetry=0 Simple disulfide: pdb=" SG CYS F 24 " - pdb=" SG CYS F 58 " distance=2.03 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=1, symmetry=0 Number of additional bonds: simple=1, symmetry=0 Coordination: Other bonds: Time building additional restraints: 11.65 Conformation dependent library (CDL) restraints added in 4.9 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" FES M 803 " pdb="FE1 FES M 803 " - pdb=" SG CYS M 78 " pdb="FE2 FES M 803 " - pdb=" SG CYS M 75 " pdb="FE1 FES M 803 " - pdb=" SG CYS M 92 " pdb="FE2 FES M 803 " - pdb=" SG CYS M 64 " pdb=" FES O 301 " pdb="FE2 FES O 301 " - pdb=" SG CYS O 180 " pdb="FE1 FES O 301 " - pdb=" SG CYS O 140 " pdb="FE1 FES O 301 " - pdb=" SG CYS O 135 " pdb="FE2 FES O 301 " - pdb=" SG CYS O 176 " pdb=" SF4 A 501 " pdb="FE3 SF4 A 501 " - pdb=" SG CYS A 385 " pdb="FE2 SF4 A 501 " - pdb=" SG CYS A 425 " pdb="FE4 SF4 A 501 " - pdb=" SG CYS A 379 " pdb="FE1 SF4 A 501 " - pdb=" SG CYS A 382 " pdb=" SF4 B 301 " pdb="FE2 SF4 B 301 " - pdb=" SG CYS B 116 " pdb="FE4 SF4 B 301 " - pdb=" SG CYS B 162 " pdb="FE1 SF4 B 301 " - pdb=" SG CYS B 113 " pdb="FE3 SF4 B 301 " - pdb=" SG CYS B 119 " pdb=" SF4 B 302 " pdb="FE2 SF4 B 302 " - pdb=" SG CYS B 152 " pdb="FE4 SF4 B 302 " - pdb=" SG CYS B 155 " pdb="FE1 SF4 B 302 " - pdb=" SG CYS B 123 " pdb="FE3 SF4 B 302 " - pdb=" SG CYS B 158 " pdb=" SF4 C 301 " pdb="FE3 SF4 C 301 " - pdb=" NE2 HIS Q 223 " pdb="FE3 SF4 C 301 " - pdb=" SG CYS C 71 " pdb="FE1 SF4 C 301 " - pdb=" SG CYS C 166 " pdb="FE2 SF4 C 301 " - pdb=" SG CYS C 72 " pdb="FE4 SF4 C 301 " - pdb=" SG CYS C 136 " pdb=" SF4 M 801 " pdb="FE3 SF4 M 801 " - pdb=" NE2 HIS M 124 " pdb="FE2 SF4 M 801 " - pdb=" SG CYS M 128 " pdb="FE4 SF4 M 801 " - pdb=" SG CYS M 137 " pdb="FE1 SF4 M 801 " - pdb=" SG CYS M 131 " pdb=" SF4 M 802 " pdb="FE1 SF4 M 802 " - pdb=" SG CYS M 179 " pdb="FE4 SF4 M 802 " - pdb=" SG CYS M 176 " pdb="FE2 SF4 M 802 " - pdb=" SG CYS M 226 " pdb="FE3 SF4 M 802 " - pdb=" SG CYS M 182 " Number of angles added : 81 Zn2+ tetrahedral coordination pdb=" ZN T 201 " pdb="ZN ZN T 201 " - pdb=" SG CYS T 111 " pdb="ZN ZN T 201 " - pdb=" NE2 HIS T 95 " pdb="ZN ZN T 201 " - pdb=" SG CYS T 86 " 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6472 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 141 helices and 24 sheets defined 38.6% alpha, 9.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.94 Creating SS restraints... Processing helix chain 'A' and resid 37 through 39 No H-bonds generated for 'chain 'A' and resid 37 through 39' Processing helix chain 'A' and resid 53 through 58 Processing helix chain 'A' and resid 65 through 70 Processing helix chain 'A' and resid 73 through 83 Processing helix chain 'A' and resid 95 through 102 removed outlier: 3.726A pdb=" N PHE A 101 " --> pdb=" O LEU A 97 " (cutoff:3.500A) removed outlier: 4.538A pdb=" N MET A 102 " --> pdb=" O LYS A 98 " (cutoff:3.500A) Processing helix chain 'A' and resid 126 through 132 Processing helix chain 'A' and resid 135 through 149 Processing helix chain 'A' and resid 164 through 178 Processing helix chain 'A' and resid 186 through 188 No H-bonds generated for 'chain 'A' and resid 186 through 188' Processing helix chain 'A' and resid 205 through 207 No H-bonds generated for 'chain 'A' and resid 205 through 207' Processing helix chain 'A' and resid 209 through 217 Processing helix chain 'A' and resid 235 through 237 No H-bonds generated for 'chain 'A' and resid 235 through 237' Processing helix chain 'A' and resid 245 through 257 Proline residue: A 252 - end of helix Processing helix chain 'A' and resid 259 through 264 Processing helix chain 'A' and resid 296 through 302 Processing helix chain 'A' and resid 311 through 313 No H-bonds generated for 'chain 'A' and resid 311 through 313' Processing helix chain 'A' and resid 329 through 334 removed outlier: 4.610A pdb=" N THR A 334 " --> pdb=" O SER A 330 " (cutoff:3.500A) Processing helix chain 'A' and resid 339 through 344 Processing helix chain 'A' and resid 363 through 376 Processing helix chain 'A' and resid 383 through 401 removed outlier: 3.784A pdb=" N LYS A 401 " --> pdb=" O ALA A 397 " (cutoff:3.500A) Processing helix chain 'A' and resid 406 through 419 removed outlier: 4.137A pdb=" N ASP A 410 " --> pdb=" O PRO A 406 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N SER A 411 " --> pdb=" O ALA A 407 " (cutoff:3.500A) Processing helix chain 'A' and resid 427 through 457 Proline residue: A 434 - end of helix Proline residue: A 444 - end of helix Processing helix chain 'B' and resid 50 through 62 Processing helix chain 'B' and resid 64 through 78 removed outlier: 3.534A pdb=" N PHE B 78 " --> pdb=" O LEU B 74 " (cutoff:3.500A) Processing helix chain 'B' and resid 118 through 122 Processing helix chain 'B' and resid 157 through 161 Processing helix chain 'B' and resid 181 through 183 No H-bonds generated for 'chain 'B' and resid 181 through 183' Processing helix chain 'B' and resid 187 through 211 removed outlier: 5.776A pdb=" N ALA B 199 " --> pdb=" O ASP B 195 " (cutoff:3.500A) removed outlier: 6.428A pdb=" N GLU B 200 " --> pdb=" O LYS B 196 " (cutoff:3.500A) removed outlier: 5.150A pdb=" N LEU B 210 " --> pdb=" O GLN B 206 " (cutoff:3.500A) removed outlier: 5.973A pdb=" N TYR B 211 " --> pdb=" O ALA B 207 " (cutoff:3.500A) Processing helix chain 'C' and resid 42 through 60 Processing helix chain 'C' and resid 71 through 79 Processing helix chain 'C' and resid 86 through 89 Processing helix chain 'C' and resid 111 through 123 Proline residue: C 115 - end of helix Processing helix chain 'C' and resid 134 through 139 Processing helix chain 'C' and resid 141 through 143 No H-bonds generated for 'chain 'C' and resid 141 through 143' Processing helix chain 'C' and resid 153 through 155 No H-bonds generated for 'chain 'C' and resid 153 through 155' Processing helix chain 'C' and resid 170 through 186 Processing helix chain 'C' and resid 190 through 195 Processing helix chain 'E' and resid 25 through 50 Proline residue: E 44 - end of helix Processing helix chain 'E' and resid 56 through 70 removed outlier: 4.175A pdb=" N ASN E 70 " --> pdb=" O MET E 66 " (cutoff:3.500A) Processing helix chain 'E' and resid 76 through 94 Processing helix chain 'E' and resid 100 through 106 removed outlier: 4.539A pdb=" N PHE E 106 " --> pdb=" O HIS E 102 " (cutoff:3.500A) Processing helix chain 'E' and resid 118 through 124 Processing helix chain 'F' and resid 31 through 47 removed outlier: 7.474A pdb=" N VAL F 42 " --> pdb=" O GLU F 38 " (cutoff:3.500A) removed outlier: 5.903A pdb=" N GLU F 43 " --> pdb=" O LYS F 39 " (cutoff:3.500A) Processing helix chain 'F' and resid 70 through 72 No H-bonds generated for 'chain 'F' and resid 70 through 72' Processing helix chain 'F' and resid 84 through 96 Processing helix chain 'G' and resid 76 through 88 removed outlier: 3.698A pdb=" N LYS G 80 " --> pdb=" O LEU G 76 " (cutoff:3.500A) Processing helix chain 'G' and resid 112 through 126 Processing helix chain 'G' and resid 132 through 135 No H-bonds generated for 'chain 'G' and resid 132 through 135' Processing helix chain 'G' and resid 141 through 152 Processing helix chain 'H' and resid 20 through 37 removed outlier: 4.054A pdb=" N GLN H 37 " --> pdb=" O ASP H 33 " (cutoff:3.500A) Processing helix chain 'H' and resid 43 through 60 Processing helix chain 'H' and resid 66 through 72 Processing helix chain 'H' and resid 77 through 97 Processing helix chain 'I' and resid 6 through 16 Processing helix chain 'I' and resid 54 through 56 No H-bonds generated for 'chain 'I' and resid 54 through 56' Processing helix chain 'I' and resid 60 through 62 No H-bonds generated for 'chain 'I' and resid 60 through 62' Processing helix chain 'J' and resid 38 through 40 No H-bonds generated for 'chain 'J' and resid 38 through 40' Processing helix chain 'J' and resid 64 through 76 removed outlier: 4.220A pdb=" N TYR J 68 " --> pdb=" O PHE J 64 " (cutoff:3.500A) removed outlier: 4.110A pdb=" N MET J 76 " --> pdb=" O HIS J 72 " (cutoff:3.500A) Processing helix chain 'J' and resid 92 through 97 Proline residue: J 96 - end of helix Processing helix chain 'J' and resid 113 through 119 Processing helix chain 'J' and resid 141 through 145 Processing helix chain 'J' and resid 147 through 158 Processing helix chain 'J' and resid 179 through 194 Processing helix chain 'J' and resid 212 through 219 removed outlier: 3.855A pdb=" N PHE J 217 " --> pdb=" O PHE J 213 " (cutoff:3.500A) Processing helix chain 'J' and resid 242 through 254 Processing helix chain 'J' and resid 273 through 283 Processing helix chain 'J' and resid 317 through 323 Processing helix chain 'J' and resid 335 through 338 Processing helix chain 'J' and resid 345 through 356 removed outlier: 4.514A pdb=" N ILE J 350 " --> pdb=" O GLU J 346 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N GLU J 351 " --> pdb=" O LEU J 347 " (cutoff:3.500A) removed outlier: 5.316A pdb=" N ARG J 355 " --> pdb=" O GLU J 351 " (cutoff:3.500A) removed outlier: 5.549A pdb=" N HIS J 356 " --> pdb=" O VAL J 352 " (cutoff:3.500A) Processing helix chain 'K' and resid 77 through 80 Processing helix chain 'K' and resid 85 through 96 removed outlier: 4.582A pdb=" N LYS K 95 " --> pdb=" O VAL K 91 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N PHE K 96 " --> pdb=" O GLU K 92 " (cutoff:3.500A) Processing helix chain 'L' and resid 69 through 71 No H-bonds generated for 'chain 'L' and resid 69 through 71' Processing helix chain 'L' and resid 120 through 123 removed outlier: 4.354A pdb=" N ASN L 123 " --> pdb=" O PRO L 120 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 120 through 123' Processing helix chain 'L' and resid 131 through 140 Processing helix chain 'L' and resid 161 through 164 Processing helix chain 'M' and resid 49 through 56 Processing helix chain 'M' and resid 107 through 122 Processing helix chain 'M' and resid 138 through 146 Processing helix chain 'M' and resid 173 through 175 No H-bonds generated for 'chain 'M' and resid 173 through 175' Processing helix chain 'M' and resid 181 through 188 Processing helix chain 'M' and resid 201 through 203 No H-bonds generated for 'chain 'M' and resid 201 through 203' Processing helix chain 'M' and resid 219 through 225 removed outlier: 3.836A pdb=" N ILE M 225 " --> pdb=" O ILE M 222 " (cutoff:3.500A) Processing helix chain 'M' and resid 288 through 292 Processing helix chain 'M' and resid 294 through 298 Processing helix chain 'M' and resid 319 through 332 Processing helix chain 'M' and resid 335 through 337 No H-bonds generated for 'chain 'M' and resid 335 through 337' Processing helix chain 'M' and resid 348 through 359 Processing helix chain 'M' and resid 382 through 384 No H-bonds generated for 'chain 'M' and resid 382 through 384' Processing helix chain 'M' and resid 391 through 396 removed outlier: 4.234A pdb=" N GLU M 395 " --> pdb=" O ILE M 391 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N GLU M 396 " --> pdb=" O ALA M 392 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 391 through 396' Processing helix chain 'M' and resid 407 through 410 No H-bonds generated for 'chain 'M' and resid 407 through 410' Processing helix chain 'M' and resid 412 through 424 Processing helix chain 'M' and resid 449 through 457 Processing helix chain 'M' and resid 461 through 467 Processing helix chain 'M' and resid 478 through 482 Processing helix chain 'M' and resid 486 through 504 Processing helix chain 'M' and resid 521 through 528 Processing helix chain 'M' and resid 535 through 539 Processing helix chain 'M' and resid 619 through 630 Processing helix chain 'M' and resid 639 through 649 Processing helix chain 'M' and resid 651 through 654 No H-bonds generated for 'chain 'M' and resid 651 through 654' Processing helix chain 'M' and resid 665 through 673 Processing helix chain 'M' and resid 691 through 693 No H-bonds generated for 'chain 'M' and resid 691 through 693' Processing helix chain 'M' and resid 699 through 703 Processing helix chain 'M' and resid 705 through 715 Processing helix chain 'N' and resid 3 through 16 Processing helix chain 'N' and resid 20 through 30 Processing helix chain 'N' and resid 79 through 81 No H-bonds generated for 'chain 'N' and resid 79 through 81' Processing helix chain 'N' and resid 84 through 90 Processing helix chain 'O' and resid 57 through 69 Processing helix chain 'O' and resid 75 through 90 removed outlier: 4.417A pdb=" N LEU O 80 " --> pdb=" O ALA O 77 " (cutoff:3.500A) Proline residue: O 81 - end of helix Processing helix chain 'O' and resid 95 through 105 Processing helix chain 'O' and resid 109 through 118 Processing helix chain 'O' and resid 138 through 142 Processing helix chain 'O' and resid 145 through 156 removed outlier: 3.636A pdb=" N LEU O 149 " --> pdb=" O SER O 145 " (cutoff:3.500A) Processing helix chain 'O' and resid 180 through 182 No H-bonds generated for 'chain 'O' and resid 180 through 182' Processing helix chain 'O' and resid 198 through 210 Processing helix chain 'P' and resid 53 through 68 Processing helix chain 'P' and resid 90 through 102 removed outlier: 3.577A pdb=" N VAL P 93 " --> pdb=" O PRO P 90 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N ILE P 94 " --> pdb=" O ASP P 91 " (cutoff:3.500A) Proline residue: P 95 - end of helix Processing helix chain 'P' and resid 163 through 173 Processing helix chain 'P' and resid 243 through 245 No H-bonds generated for 'chain 'P' and resid 243 through 245' Processing helix chain 'Q' and resid 120 through 126 removed outlier: 4.081A pdb=" N GLU Q 125 " --> pdb=" O GLU Q 121 " (cutoff:3.500A) removed outlier: 4.067A pdb=" N TYR Q 126 " --> pdb=" O LYS Q 122 " (cutoff:3.500A) Processing helix chain 'Q' and resid 129 through 139 Proline residue: Q 134 - end of helix removed outlier: 4.365A pdb=" N ASP Q 137 " --> pdb=" O LEU Q 133 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ARG Q 138 " --> pdb=" O PRO Q 134 " (cutoff:3.500A) Processing helix chain 'Q' and resid 144 through 159 Processing helix chain 'Q' and resid 165 through 194 Processing helix chain 'Q' and resid 198 through 218 removed outlier: 4.232A pdb=" N GLU Q 206 " --> pdb=" O TRP Q 202 " (cutoff:3.500A) Processing helix chain 'Q' and resid 240 through 248 Processing helix chain 'Q' and resid 251 through 262 Processing helix chain 'Q' and resid 266 through 272 Processing helix chain 'Q' and resid 280 through 285 Processing helix chain 'Q' and resid 290 through 296 removed outlier: 4.160A pdb=" N GLY Q 295 " --> pdb=" O MET Q 292 " (cutoff:3.500A) Processing helix chain 'Q' and resid 302 through 305 No H-bonds generated for 'chain 'Q' and resid 302 through 305' Processing helix chain 'Q' and resid 311 through 313 No H-bonds generated for 'chain 'Q' and resid 311 through 313' Processing helix chain 'Q' and resid 326 through 349 Processing helix chain 'Q' and resid 368 through 373 Processing helix chain 'Q' and resid 375 through 386 Processing helix chain 'Q' and resid 427 through 438 removed outlier: 4.446A pdb=" N ASP Q 436 " --> pdb=" O LEU Q 432 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N LYS Q 437 " --> pdb=" O ALA Q 433 " (cutoff:3.500A) Processing helix chain 'Q' and resid 444 through 454 removed outlier: 4.197A pdb=" N VAL Q 448 " --> pdb=" O LEU Q 444 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N ALA Q 449 " --> pdb=" O ALA Q 445 " (cutoff:3.500A) Processing helix chain 'Q' and resid 458 through 462 Processing helix chain 'T' and resid 50 through 55 Processing helix chain 'T' and resid 67 through 72 Processing helix chain 'T' and resid 91 through 93 No H-bonds generated for 'chain 'T' and resid 91 through 93' Processing sheet with id= A, first strand: chain 'A' and resid 240 through 244 removed outlier: 7.121A pdb=" N TYR A 112 " --> pdb=" O THR A 241 " (cutoff:3.500A) removed outlier: 8.147A pdb=" N ALA A 243 " --> pdb=" O TYR A 112 " (cutoff:3.500A) removed outlier: 6.265A pdb=" N VAL A 114 " --> pdb=" O ALA A 243 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N ALA A 153 " --> pdb=" O LEU A 113 " (cutoff:3.500A) removed outlier: 7.998A pdb=" N VAL A 115 " --> pdb=" O ALA A 153 " (cutoff:3.500A) removed outlier: 6.801A pdb=" N TYR A 155 " --> pdb=" O VAL A 115 " (cutoff:3.500A) removed outlier: 7.192A pdb=" N ALA A 117 " --> pdb=" O TYR A 155 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N TYR A 157 " --> pdb=" O ALA A 117 " (cutoff:3.500A) removed outlier: 6.385A pdb=" N ASP A 194 " --> pdb=" O ALA A 154 " (cutoff:3.500A) removed outlier: 7.616A pdb=" N ILE A 156 " --> pdb=" O ASP A 194 " (cutoff:3.500A) removed outlier: 6.733A pdb=" N PHE A 196 " --> pdb=" O ILE A 156 " (cutoff:3.500A) removed outlier: 7.343A pdb=" N ILE A 158 " --> pdb=" O PHE A 196 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N VAL A 198 " --> pdb=" O ILE A 158 " (cutoff:3.500A) No H-bonds generated for sheet with id= A Processing sheet with id= B, first strand: chain 'A' and resid 286 through 291 Processing sheet with id= C, first strand: chain 'B' and resid 101 through 103 Processing sheet with id= D, first strand: chain 'B' and resid 128 through 134 removed outlier: 5.982A pdb=" N GLU B 133 " --> pdb=" O THR B 142 " (cutoff:3.500A) removed outlier: 5.219A pdb=" N THR B 142 " --> pdb=" O GLU B 133 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'C' and resid 64 through 68 removed outlier: 6.520A pdb=" N VAL C 102 " --> pdb=" O MET C 65 " (cutoff:3.500A) removed outlier: 7.813A pdb=" N PHE C 67 " --> pdb=" O VAL C 102 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N ILE C 104 " --> pdb=" O PHE C 67 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N TYR C 129 " --> pdb=" O MET C 103 " (cutoff:3.500A) removed outlier: 7.578A pdb=" N VAL C 105 " --> pdb=" O TYR C 129 " (cutoff:3.500A) removed outlier: 6.720A pdb=" N VAL C 131 " --> pdb=" O VAL C 105 " (cutoff:3.500A) removed outlier: 6.495A pdb=" N ILE C 161 " --> pdb=" O SER C 132 " (cutoff:3.500A) No H-bonds generated for sheet with id= E Processing sheet with id= F, first strand: chain 'F' and resid 52 through 58 removed outlier: 3.673A pdb=" N GLU F 18 " --> pdb=" O ARG F 68 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'J' and resid 262 through 265 removed outlier: 8.159A pdb=" N PHE J 263 " --> pdb=" O ALA J 198 " (cutoff:3.500A) removed outlier: 6.565A pdb=" N ILE J 200 " --> pdb=" O PHE J 263 " (cutoff:3.500A) removed outlier: 7.566A pdb=" N PHE J 265 " --> pdb=" O ILE J 200 " (cutoff:3.500A) removed outlier: 6.404A pdb=" N LYS J 202 " --> pdb=" O PHE J 265 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N LEU J 164 " --> pdb=" O THR J 199 " (cutoff:3.500A) removed outlier: 7.735A pdb=" N ILE J 201 " --> pdb=" O LEU J 164 " (cutoff:3.500A) removed outlier: 6.478A pdb=" N HIS J 166 " --> pdb=" O ILE J 201 " (cutoff:3.500A) removed outlier: 6.780A pdb=" N SER J 168 " --> pdb=" O PRO J 203 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N ILE J 167 " --> pdb=" O ASN J 128 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N GLN J 79 " --> pdb=" O ALA J 56 " (cutoff:3.500A) removed outlier: 7.549A pdb=" N VAL J 58 " --> pdb=" O GLN J 79 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N ILE J 81 " --> pdb=" O VAL J 58 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'L' and resid 144 through 147 Processing sheet with id= I, first strand: chain 'L' and resid 106 through 108 Processing sheet with id= J, first strand: chain 'M' and resid 32 through 36 Processing sheet with id= K, first strand: chain 'M' and resid 169 through 171 Processing sheet with id= L, first strand: chain 'M' and resid 196 through 198 Processing sheet with id= M, first strand: chain 'M' and resid 246 through 251 Processing sheet with id= N, first strand: chain 'M' and resid 306 through 308 Processing sheet with id= O, first strand: chain 'M' and resid 366 through 368 removed outlier: 8.844A pdb=" N CYS M 367 " --> pdb=" O VAL M 338 " (cutoff:3.500A) removed outlier: 6.423A pdb=" N ALA M 340 " --> pdb=" O CYS M 367 " (cutoff:3.500A) removed outlier: 6.558A pdb=" N VAL M 544 " --> pdb=" O ALA M 339 " (cutoff:3.500A) removed outlier: 8.120A pdb=" N ILE M 341 " --> pdb=" O VAL M 544 " (cutoff:3.500A) removed outlier: 6.499A pdb=" N PHE M 546 " --> pdb=" O ILE M 341 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N PHE M 565 " --> pdb=" O LEU M 545 " (cutoff:3.500A) removed outlier: 7.276A pdb=" N LEU M 547 " --> pdb=" O PHE M 565 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N ILE M 567 " --> pdb=" O LEU M 547 " (cutoff:3.500A) removed outlier: 6.491A pdb=" N VAL M 582 " --> pdb=" O TYR M 568 " (cutoff:3.500A) removed outlier: 7.906A pdb=" N GLY M 570 " --> pdb=" O VAL M 582 " (cutoff:3.500A) removed outlier: 6.303A pdb=" N LEU M 584 " --> pdb=" O GLY M 570 " (cutoff:3.500A) No H-bonds generated for sheet with id= O Processing sheet with id= P, first strand: chain 'M' and resid 513 through 516 removed outlier: 6.297A pdb=" N VAL M 474 " --> pdb=" O ASN M 514 " (cutoff:3.500A) removed outlier: 7.191A pdb=" N LEU M 516 " --> pdb=" O VAL M 474 " (cutoff:3.500A) removed outlier: 6.421A pdb=" N LEU M 476 " --> pdb=" O LEU M 516 " (cutoff:3.500A) removed outlier: 7.841A pdb=" N VAL M 475 " --> pdb=" O VAL M 399 " (cutoff:3.500A) removed outlier: 6.018A pdb=" N LEU M 401 " --> pdb=" O VAL M 475 " (cutoff:3.500A) removed outlier: 7.543A pdb=" N GLY M 477 " --> pdb=" O LEU M 401 " (cutoff:3.500A) removed outlier: 7.491A pdb=" N VAL M 403 " --> pdb=" O GLY M 477 " (cutoff:3.500A) removed outlier: 6.618A pdb=" N LYS M 428 " --> pdb=" O ILE M 400 " (cutoff:3.500A) removed outlier: 7.882A pdb=" N LEU M 402 " --> pdb=" O LYS M 428 " (cutoff:3.500A) removed outlier: 6.721A pdb=" N ALA M 430 " --> pdb=" O LEU M 402 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N ASP M 443 " --> pdb=" O LEU M 431 " (cutoff:3.500A) No H-bonds generated for sheet with id= P Processing sheet with id= Q, first strand: chain 'M' and resid 595 through 597 Processing sheet with id= R, first strand: chain 'N' and resid 60 through 63 removed outlier: 6.498A pdb=" N GLU N 50 " --> pdb=" O LEU N 38 " (cutoff:3.500A) removed outlier: 5.602A pdb=" N LEU N 38 " --> pdb=" O GLU N 50 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'O' and resid 169 through 174 removed outlier: 6.953A pdb=" N TYR O 130 " --> pdb=" O THR O 170 " (cutoff:3.500A) removed outlier: 7.897A pdb=" N ILE O 172 " --> pdb=" O TYR O 130 " (cutoff:3.500A) removed outlier: 6.296A pdb=" N ILE O 132 " --> pdb=" O ILE O 172 " (cutoff:3.500A) removed outlier: 6.897A pdb=" N VAL O 174 " --> pdb=" O ILE O 132 " (cutoff:3.500A) removed outlier: 5.753A pdb=" N VAL O 134 " --> pdb=" O VAL O 174 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N CYS O 135 " --> pdb=" O MET O 185 " (cutoff:3.500A) removed outlier: 5.569A pdb=" N MET O 185 " --> pdb=" O CYS O 135 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'P' and resid 110 through 118 removed outlier: 6.815A pdb=" N ASN P 131 " --> pdb=" O ALA P 112 " (cutoff:3.500A) removed outlier: 4.308A pdb=" N LEU P 114 " --> pdb=" O VAL P 129 " (cutoff:3.500A) removed outlier: 6.678A pdb=" N VAL P 129 " --> pdb=" O LEU P 114 " (cutoff:3.500A) removed outlier: 4.260A pdb=" N ALA P 116 " --> pdb=" O GLU P 127 " (cutoff:3.500A) removed outlier: 6.267A pdb=" N GLU P 127 " --> pdb=" O ALA P 116 " (cutoff:3.500A) removed outlier: 4.844A pdb=" N LEU P 84 " --> pdb=" O ARG P 140 " (cutoff:3.500A) removed outlier: 4.858A pdb=" N TYR P 146 " --> pdb=" O ILE P 88 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'P' and resid 208 through 213 Processing sheet with id= V, first strand: chain 'Q' and resid 80 through 84 removed outlier: 3.761A pdb=" N ARG Q 96 " --> pdb=" O HIS Q 112 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N LYS Q 108 " --> pdb=" O GLU Q 100 " (cutoff:3.500A) removed outlier: 6.411A pdb=" N SER Q 102 " --> pdb=" O VAL Q 106 " (cutoff:3.500A) removed outlier: 5.800A pdb=" N VAL Q 106 " --> pdb=" O SER Q 102 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'Q' and resid 394 through 402 Processing sheet with id= X, first strand: chain 'T' and resid 83 through 86 900 hydrogen bonds defined for protein. 2517 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 9.38 Time building geometry restraints manager: 12.42 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.40: 11508 1.40 - 1.62: 16744 1.62 - 1.84: 273 1.84 - 2.07: 0 2.07 - 2.29: 80 Bond restraints: 28605 Sorted by residual: bond pdb=" C2B NDP J 401 " pdb=" C3B NDP J 401 " ideal model delta sigma weight residual 1.552 1.235 0.317 3.50e-02 8.16e+02 8.18e+01 bond pdb=" C5N NDP J 401 " pdb=" C6N NDP J 401 " ideal model delta sigma weight residual 1.337 1.550 -0.213 2.40e-02 1.74e+03 7.90e+01 bond pdb=" CA7 CDL N 201 " pdb=" OA8 CDL N 201 " ideal model delta sigma weight residual 1.334 1.429 -0.095 1.10e-02 8.26e+03 7.53e+01 bond pdb=" CZ 2MR Q 118 " pdb=" NH1 2MR Q 118 " ideal model delta sigma weight residual 1.281 1.438 -0.157 2.00e-02 2.50e+03 6.18e+01 bond pdb=" C2N NDP J 401 " pdb=" C3N NDP J 401 " ideal model delta sigma weight residual 1.357 1.552 -0.195 2.50e-02 1.60e+03 6.09e+01 ... (remaining 28600 not shown) Histogram of bond angle deviations from ideal: 73.62 - 85.79: 76 85.79 - 97.96: 1 97.96 - 110.13: 5005 110.13 - 122.30: 29333 122.30 - 134.47: 4327 Bond angle restraints: 38742 Sorted by residual: angle pdb=" C ASP L 119 " pdb=" N PRO L 120 " pdb=" CA PRO L 120 " ideal model delta sigma weight residual 119.05 131.03 -11.98 1.11e+00 8.12e-01 1.16e+02 angle pdb=" C MET C 124 " pdb=" N PRO C 125 " pdb=" CA PRO C 125 " ideal model delta sigma weight residual 120.31 128.50 -8.19 9.80e-01 1.04e+00 6.99e+01 angle pdb=" PA NDP J 401 " pdb=" O3 NDP J 401 " pdb=" PN NDP J 401 " ideal model delta sigma weight residual 107.74 123.24 -15.50 1.95e+00 2.62e-01 6.29e+01 angle pdb=" C5B NDP J 401 " pdb=" O5B NDP J 401 " pdb=" PA NDP J 401 " ideal model delta sigma weight residual 103.84 117.81 -13.97 1.91e+00 2.73e-01 5.32e+01 angle pdb=" O1X NDP J 401 " pdb=" P2B NDP J 401 " pdb=" O3X NDP J 401 " ideal model delta sigma weight residual 117.46 109.67 7.79 1.17e+00 7.36e-01 4.46e+01 ... (remaining 38737 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.01: 16649 34.01 - 68.02: 622 68.02 - 102.03: 39 102.03 - 136.04: 5 136.04 - 170.05: 2 Dihedral angle restraints: 17317 sinusoidal: 7255 harmonic: 10062 Sorted by residual: dihedral pdb=" C10 FMN A 502 " pdb=" C1' FMN A 502 " pdb=" N10 FMN A 502 " pdb=" C2' FMN A 502 " ideal model delta sinusoidal sigma weight residual 257.59 87.54 170.05 1 2.00e+01 2.50e-03 4.76e+01 dihedral pdb=" CB CYS F 24 " pdb=" SG CYS F 24 " pdb=" SG CYS F 58 " pdb=" CB CYS F 58 " ideal model delta sinusoidal sigma weight residual -86.00 -143.73 57.73 1 1.00e+01 1.00e-02 4.47e+01 dihedral pdb=" CA SER O 224 " pdb=" C SER O 224 " pdb=" N CYS O 225 " pdb=" CA CYS O 225 " ideal model delta harmonic sigma weight residual 180.00 155.86 24.14 0 5.00e+00 4.00e-02 2.33e+01 ... (remaining 17314 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.071: 3741 0.071 - 0.142: 450 0.142 - 0.213: 11 0.213 - 0.284: 6 0.284 - 0.355: 4 Chirality restraints: 4212 Sorted by residual: chirality pdb=" C3B NDP J 401 " pdb=" C2B NDP J 401 " pdb=" C4B NDP J 401 " pdb=" O3B NDP J 401 " both_signs ideal model delta sigma weight residual False -2.75 -2.39 -0.35 2.00e-01 2.50e+01 3.14e+00 chirality pdb=" CA PHE Q 174 " pdb=" N PHE Q 174 " pdb=" C PHE Q 174 " pdb=" CB PHE Q 174 " both_signs ideal model delta sigma weight residual False 2.51 2.18 0.33 2.00e-01 2.50e+01 2.76e+00 chirality pdb=" CA THR Q 178 " pdb=" N THR Q 178 " pdb=" C THR Q 178 " pdb=" CB THR Q 178 " both_signs ideal model delta sigma weight residual False 2.53 2.23 0.30 2.00e-01 2.50e+01 2.26e+00 ... (remaining 4209 not shown) Planarity restraints: 4988 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C2N NDP J 401 " 0.158 2.00e-02 2.50e+03 2.65e-01 8.80e+02 pdb=" C3N NDP J 401 " 0.423 2.00e-02 2.50e+03 pdb=" C4N NDP J 401 " -0.046 2.00e-02 2.50e+03 pdb=" C7N NDP J 401 " -0.305 2.00e-02 2.50e+03 pdb=" N1N NDP J 401 " -0.230 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1D NDP J 401 " 0.115 2.00e-02 2.50e+03 2.05e-01 4.18e+02 pdb=" C2N NDP J 401 " 0.119 2.00e-02 2.50e+03 pdb=" C6N NDP J 401 " 0.120 2.00e-02 2.50e+03 pdb=" N1N NDP J 401 " -0.354 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C4N NDP J 401 " -0.042 2.00e-02 2.50e+03 5.94e-02 3.53e+01 pdb=" C5N NDP J 401 " 0.073 2.00e-02 2.50e+03 pdb=" C6N NDP J 401 " -0.073 2.00e-02 2.50e+03 pdb=" N1N NDP J 401 " 0.042 2.00e-02 2.50e+03 ... (remaining 4985 not shown) Histogram of nonbonded interaction distances: 2.19 - 2.73: 1905 2.73 - 3.28: 27695 3.28 - 3.82: 46645 3.82 - 4.36: 58284 4.36 - 4.90: 99465 Nonbonded interactions: 233994 Sorted by model distance: nonbonded pdb=" CB GLU C 126 " pdb=" CD PRO C 127 " model vdw 2.193 3.840 nonbonded pdb=" NZ LYS F 64 " pdb=" OD1 ASN F 76 " model vdw 2.207 2.520 nonbonded pdb=" O2' FMN A 502 " pdb=" O4' FMN A 502 " model vdw 2.226 2.440 nonbonded pdb=" O PRO M 472 " pdb=" NE1 TRP M 510 " model vdw 2.227 2.520 nonbonded pdb=" OE1 GLU A 208 " pdb=" OG1 THR A 210 " model vdw 2.234 2.440 ... (remaining 233989 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. 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: 2.150 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: 0.020 Extract box with map and model: 8.880 Check model and map are aligned: 0.380 Set scattering table: 0.240 Process input model: 83.110 Find NCS groups from input model: 0.810 Set up NCS constraints: 0.110 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:13.070 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 108.780 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8461 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 : 0.006 0.317 28605 Z= 0.380 Angle : 0.695 16.817 38742 Z= 0.372 Chirality : 0.046 0.355 4212 Planarity : 0.006 0.265 4988 Dihedral : 16.644 170.049 10842 Min Nonbonded Distance : 2.193 Molprobity Statistics. All-atom Clashscore : 8.52 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.20 % Favored : 96.77 % Rotamer: Outliers : 1.34 % Allowed : 17.00 % Favored : 81.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.49 (0.14), residues: 3439 helix: 1.19 (0.14), residues: 1328 sheet: 0.37 (0.26), residues: 390 loop : -0.31 (0.15), residues: 1721 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP M 422 HIS 0.005 0.001 HIS Q 223 PHE 0.021 0.001 PHE J 288 TYR 0.019 0.001 TYR C 142 ARG 0.008 0.000 ARG F 89 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 432 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 40 poor density : 392 time to evaluate : 3.200 Fit side-chains revert: symmetry clash REVERT: E 87 LYS cc_start: 0.8734 (OUTLIER) cc_final: 0.8486 (ttmt) REVERT: G 120 MET cc_start: 0.8496 (mtm) cc_final: 0.7890 (mtm) REVERT: H 96 ARG cc_start: 0.7679 (tmm-80) cc_final: 0.7384 (mtp85) REVERT: O 185 MET cc_start: 0.8795 (ppp) cc_final: 0.8381 (ppp) REVERT: P 222 GLU cc_start: 0.8294 (mm-30) cc_final: 0.8004 (mm-30) REVERT: W 5 LYS cc_start: 0.7686 (tppt) cc_final: 0.7076 (ttpt) outliers start: 40 outliers final: 29 residues processed: 422 average time/residue: 1.6173 time to fit residues: 783.9956 Evaluate side-chains 402 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 372 time to evaluate : 3.260 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 THR Chi-restraints excluded: chain A residue 54 LYS Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 273 THR Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 448 GLU Chi-restraints excluded: chain C residue 50 LEU Chi-restraints excluded: chain C residue 128 ARG Chi-restraints excluded: chain E residue 46 THR Chi-restraints excluded: chain E residue 87 LYS Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain J residue 92 MET Chi-restraints excluded: chain J residue 107 GLU Chi-restraints excluded: chain J residue 358 THR Chi-restraints excluded: chain J residue 374 THR Chi-restraints excluded: chain J residue 375 VAL Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain M residue 689 LEU Chi-restraints excluded: chain N residue 141 SER Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 172 ILE Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 110 SER Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 387 GLU Chi-restraints excluded: chain T residue 41 THR Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 339 random chunks: chunk 286 optimal weight: 3.9990 chunk 256 optimal weight: 2.9990 chunk 142 optimal weight: 3.9990 chunk 87 optimal weight: 0.8980 chunk 173 optimal weight: 0.4980 chunk 137 optimal weight: 1.9990 chunk 265 optimal weight: 0.9990 chunk 102 optimal weight: 4.9990 chunk 161 optimal weight: 2.9990 chunk 197 optimal weight: 0.0040 chunk 307 optimal weight: 3.9990 overall best weight: 0.8796 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 185 ASN ** A 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 25 GLN J 154 GLN K 75 ASN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 116 ASN ** T 63 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8472 moved from start: 0.0386 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 28605 Z= 0.203 Angle : 0.503 10.600 38742 Z= 0.254 Chirality : 0.042 0.140 4212 Planarity : 0.004 0.065 4988 Dihedral : 9.398 170.865 4057 Min Nonbonded Distance : 2.136 Molprobity Statistics. All-atom Clashscore : 6.44 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.29 % Favored : 96.69 % Rotamer: Outliers : 2.44 % Allowed : 16.47 % Favored : 81.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.55 (0.14), residues: 3439 helix: 1.28 (0.15), residues: 1332 sheet: 0.42 (0.26), residues: 388 loop : -0.32 (0.15), residues: 1719 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP M 422 HIS 0.004 0.001 HIS J 37 PHE 0.011 0.001 PHE G 126 TYR 0.020 0.001 TYR P 64 ARG 0.005 0.000 ARG H 96 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 460 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 73 poor density : 387 time to evaluate : 3.251 Fit side-chains REVERT: A 116 ASN cc_start: 0.8340 (OUTLIER) cc_final: 0.8055 (t0) REVERT: A 456 GLN cc_start: 0.7401 (OUTLIER) cc_final: 0.7099 (mp10) REVERT: B 68 ARG cc_start: 0.8262 (OUTLIER) cc_final: 0.7666 (ttp80) REVERT: G 76 LEU cc_start: 0.7715 (OUTLIER) cc_final: 0.7479 (mt) REVERT: G 129 GLU cc_start: 0.7259 (tp30) cc_final: 0.6894 (tp30) REVERT: H 96 ARG cc_start: 0.7666 (tmm-80) cc_final: 0.7331 (mtm110) REVERT: I 51 ASN cc_start: 0.8499 (t0) cc_final: 0.8267 (t0) REVERT: J 79 GLN cc_start: 0.8919 (OUTLIER) cc_final: 0.7922 (tp40) REVERT: J 320 GLU cc_start: 0.8688 (OUTLIER) cc_final: 0.8278 (tp30) REVERT: J 336 GLU cc_start: 0.8328 (OUTLIER) cc_final: 0.7729 (mp0) REVERT: K 94 SER cc_start: 0.8946 (t) cc_final: 0.8716 (p) REVERT: L 108 GLU cc_start: 0.8417 (tt0) cc_final: 0.8189 (tt0) REVERT: M 188 GLU cc_start: 0.8736 (mt-10) cc_final: 0.8503 (mt-10) REVERT: N 78 ASP cc_start: 0.8423 (OUTLIER) cc_final: 0.8172 (p0) REVERT: P 222 GLU cc_start: 0.8313 (mm-30) cc_final: 0.8003 (mm-30) REVERT: Q 215 GLU cc_start: 0.9052 (tm-30) cc_final: 0.8739 (tm-30) REVERT: T 87 ASP cc_start: 0.9045 (p0) cc_final: 0.8783 (p0) REVERT: W 5 LYS cc_start: 0.7582 (tppt) cc_final: 0.7077 (ttpp) outliers start: 73 outliers final: 30 residues processed: 429 average time/residue: 1.6170 time to fit residues: 796.1887 Evaluate side-chains 408 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 38 poor density : 370 time to evaluate : 3.334 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 116 ASN Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 456 GLN Chi-restraints excluded: chain A residue 457 HIS Chi-restraints excluded: chain B residue 43 MET Chi-restraints excluded: chain B residue 68 ARG Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 30 SER Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain G residue 92 LYS Chi-restraints excluded: chain G residue 116 VAL Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain I residue 41 LEU Chi-restraints excluded: chain J residue 79 GLN Chi-restraints excluded: chain J residue 143 ASP Chi-restraints excluded: chain J residue 320 GLU Chi-restraints excluded: chain J residue 336 GLU Chi-restraints excluded: chain J residue 375 VAL Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain L residue 59 LEU Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 371 VAL Chi-restraints excluded: chain M residue 465 ILE Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain N residue 136 GLU Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 172 ILE Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain Q residue 83 ASN Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 308 TYR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 339 random chunks: chunk 171 optimal weight: 0.9990 chunk 95 optimal weight: 4.9990 chunk 256 optimal weight: 2.9990 chunk 209 optimal weight: 3.9990 chunk 84 optimal weight: 0.0020 chunk 308 optimal weight: 3.9990 chunk 333 optimal weight: 4.9990 chunk 274 optimal weight: 1.9990 chunk 305 optimal weight: 0.9980 chunk 105 optimal weight: 1.9990 chunk 247 optimal weight: 0.9980 overall best weight: 0.9992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 277 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 25 GLN G 103 HIS J 154 GLN L 86 ASN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 514 ASN ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 116 ASN P 82 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8481 moved from start: 0.0589 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 28605 Z= 0.214 Angle : 0.496 10.735 38742 Z= 0.252 Chirality : 0.042 0.141 4212 Planarity : 0.004 0.055 4988 Dihedral : 8.602 171.752 4015 Min Nonbonded Distance : 2.148 Molprobity Statistics. All-atom Clashscore : 6.11 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.14 % Favored : 96.83 % Rotamer: Outliers : 2.91 % Allowed : 17.14 % Favored : 79.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.57 (0.14), residues: 3439 helix: 1.30 (0.15), residues: 1331 sheet: 0.43 (0.26), residues: 387 loop : -0.32 (0.15), residues: 1721 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP M 422 HIS 0.004 0.001 HIS Q 223 PHE 0.011 0.001 PHE Q 382 TYR 0.019 0.001 TYR P 64 ARG 0.005 0.000 ARG K 74 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 471 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 87 poor density : 384 time to evaluate : 3.026 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 116 ASN cc_start: 0.8315 (OUTLIER) cc_final: 0.8099 (t0) REVERT: A 129 GLU cc_start: 0.8255 (OUTLIER) cc_final: 0.7570 (mp0) REVERT: A 456 GLN cc_start: 0.7303 (OUTLIER) cc_final: 0.6990 (mp10) REVERT: B 68 ARG cc_start: 0.8314 (OUTLIER) cc_final: 0.7671 (ttp80) REVERT: E 51 GLN cc_start: 0.8677 (OUTLIER) cc_final: 0.8235 (mt0) REVERT: G 76 LEU cc_start: 0.7709 (OUTLIER) cc_final: 0.7488 (mp) REVERT: G 129 GLU cc_start: 0.7183 (tp30) cc_final: 0.6802 (tp30) REVERT: H 96 ARG cc_start: 0.7742 (tmm-80) cc_final: 0.7314 (mtm110) REVERT: I 30 GLU cc_start: 0.7915 (OUTLIER) cc_final: 0.7175 (pm20) REVERT: I 51 ASN cc_start: 0.8462 (t0) cc_final: 0.8177 (t0) REVERT: J 79 GLN cc_start: 0.8935 (OUTLIER) cc_final: 0.7980 (tp40) REVERT: J 316 ARG cc_start: 0.6155 (OUTLIER) cc_final: 0.5821 (mmt-90) REVERT: J 320 GLU cc_start: 0.8688 (OUTLIER) cc_final: 0.8241 (tp30) REVERT: J 336 GLU cc_start: 0.8321 (OUTLIER) cc_final: 0.7737 (mp0) REVERT: K 94 SER cc_start: 0.8955 (OUTLIER) cc_final: 0.8715 (p) REVERT: L 108 GLU cc_start: 0.8429 (tt0) cc_final: 0.8225 (tt0) REVERT: M 188 GLU cc_start: 0.8751 (mt-10) cc_final: 0.8529 (mt-10) REVERT: P 247 GLN cc_start: 0.8661 (OUTLIER) cc_final: 0.8311 (mt0) REVERT: Q 185 MET cc_start: 0.8841 (OUTLIER) cc_final: 0.8477 (tpt) REVERT: Q 215 GLU cc_start: 0.8991 (tm-30) cc_final: 0.8673 (tm-30) REVERT: T 87 ASP cc_start: 0.9065 (p0) cc_final: 0.8832 (p0) REVERT: W 5 LYS cc_start: 0.7617 (tppt) cc_final: 0.7148 (ttpt) outliers start: 87 outliers final: 41 residues processed: 432 average time/residue: 1.6221 time to fit residues: 803.2623 Evaluate side-chains 419 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 55 poor density : 364 time to evaluate : 3.461 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 SER Chi-restraints excluded: chain A residue 116 ASN Chi-restraints excluded: chain A residue 129 GLU Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 448 GLU Chi-restraints excluded: chain A residue 456 GLN Chi-restraints excluded: chain A residue 457 HIS Chi-restraints excluded: chain B residue 43 MET Chi-restraints excluded: chain B residue 68 ARG Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain B residue 200 GLU Chi-restraints excluded: chain C residue 50 LEU Chi-restraints excluded: chain E residue 23 ARG Chi-restraints excluded: chain E residue 51 GLN Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain F residue 91 LEU Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain G residue 92 LYS Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain I residue 30 GLU Chi-restraints excluded: chain J residue 79 GLN Chi-restraints excluded: chain J residue 92 MET Chi-restraints excluded: chain J residue 107 GLU Chi-restraints excluded: chain J residue 143 ASP Chi-restraints excluded: chain J residue 316 ARG Chi-restraints excluded: chain J residue 320 GLU Chi-restraints excluded: chain J residue 336 GLU Chi-restraints excluded: chain J residue 375 VAL Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain K residue 94 SER Chi-restraints excluded: chain L residue 59 LEU Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 318 THR Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 371 VAL Chi-restraints excluded: chain M residue 465 ILE Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain M residue 640 ASP Chi-restraints excluded: chain N residue 136 GLU Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 160 VAL Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 247 GLN Chi-restraints excluded: chain Q residue 83 ASN Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 185 MET Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain W residue 7 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 339 random chunks: chunk 304 optimal weight: 2.9990 chunk 231 optimal weight: 6.9990 chunk 160 optimal weight: 2.9990 chunk 34 optimal weight: 0.7980 chunk 147 optimal weight: 0.0870 chunk 207 optimal weight: 0.6980 chunk 309 optimal weight: 0.3980 chunk 327 optimal weight: 3.9990 chunk 161 optimal weight: 0.9980 chunk 293 optimal weight: 1.9990 chunk 88 optimal weight: 0.5980 overall best weight: 0.5158 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 277 ASN J 154 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 116 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8459 moved from start: 0.0715 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.039 28605 Z= 0.150 Angle : 0.468 10.554 38742 Z= 0.237 Chirality : 0.041 0.143 4212 Planarity : 0.004 0.063 4988 Dihedral : 8.208 170.359 4013 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 6.24 Ramachandran Plot: Outliers : 0.03 % Allowed : 2.91 % Favored : 97.06 % Rotamer: Outliers : 2.74 % Allowed : 18.01 % Favored : 79.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.65 (0.14), residues: 3439 helix: 1.38 (0.15), residues: 1333 sheet: 0.44 (0.27), residues: 386 loop : -0.27 (0.15), residues: 1720 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP M 422 HIS 0.004 0.000 HIS Q 223 PHE 0.011 0.001 PHE Q 174 TYR 0.017 0.001 TYR P 64 ARG 0.006 0.000 ARG K 74 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 472 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 82 poor density : 390 time to evaluate : 3.553 Fit side-chains REVERT: B 68 ARG cc_start: 0.8252 (OUTLIER) cc_final: 0.7609 (ttp80) REVERT: F 26 ARG cc_start: 0.7796 (OUTLIER) cc_final: 0.7142 (mtm-85) REVERT: F 90 THR cc_start: 0.8526 (t) cc_final: 0.8052 (p) REVERT: G 76 LEU cc_start: 0.7678 (OUTLIER) cc_final: 0.7461 (mp) REVERT: G 143 GLU cc_start: 0.6605 (pt0) cc_final: 0.6336 (pt0) REVERT: I 51 ASN cc_start: 0.8604 (t0) cc_final: 0.8222 (t0) REVERT: J 79 GLN cc_start: 0.8920 (OUTLIER) cc_final: 0.7951 (tp40) REVERT: J 320 GLU cc_start: 0.8680 (OUTLIER) cc_final: 0.8204 (tp30) REVERT: J 336 GLU cc_start: 0.8296 (OUTLIER) cc_final: 0.7695 (mp0) REVERT: M 188 GLU cc_start: 0.8744 (mt-10) cc_final: 0.8512 (mt-10) REVERT: N 78 ASP cc_start: 0.8392 (OUTLIER) cc_final: 0.8147 (p0) REVERT: O 42 ARG cc_start: 0.8262 (mtm110) cc_final: 0.7983 (ttm110) REVERT: P 222 GLU cc_start: 0.8305 (mt-10) cc_final: 0.7964 (mm-30) REVERT: Q 215 GLU cc_start: 0.8931 (tm-30) cc_final: 0.8573 (tm-30) REVERT: T 52 ARG cc_start: 0.8468 (ttp80) cc_final: 0.8179 (ttp80) REVERT: T 87 ASP cc_start: 0.8957 (p0) cc_final: 0.8743 (p0) REVERT: W 5 LYS cc_start: 0.7738 (tppt) cc_final: 0.7348 (ttpt) outliers start: 82 outliers final: 42 residues processed: 437 average time/residue: 1.5676 time to fit residues: 790.7043 Evaluate side-chains 420 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 371 time to evaluate : 3.307 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 448 GLU Chi-restraints excluded: chain A residue 457 HIS Chi-restraints excluded: chain B residue 43 MET Chi-restraints excluded: chain B residue 68 ARG Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain C residue 50 LEU Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain E residue 23 ARG Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 26 ARG Chi-restraints excluded: chain F residue 30 SER Chi-restraints excluded: chain G residue 76 LEU Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 92 LYS Chi-restraints excluded: chain H residue 94 MET Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain J residue 79 GLN Chi-restraints excluded: chain J residue 92 MET Chi-restraints excluded: chain J residue 107 GLU Chi-restraints excluded: chain J residue 143 ASP Chi-restraints excluded: chain J residue 275 ASP Chi-restraints excluded: chain J residue 320 GLU Chi-restraints excluded: chain J residue 336 GLU Chi-restraints excluded: chain J residue 375 VAL Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain L residue 59 LEU Chi-restraints excluded: chain M residue 58 MET Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 465 ILE Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 78 ASP Chi-restraints excluded: chain N residue 136 GLU Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 105 LEU Chi-restraints excluded: chain O residue 145 SER Chi-restraints excluded: chain O residue 172 ILE Chi-restraints excluded: chain O residue 213 ILE Chi-restraints excluded: chain P residue 68 ILE Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain Q residue 83 ASN Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain W residue 31 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 339 random chunks: chunk 272 optimal weight: 5.9990 chunk 186 optimal weight: 0.5980 chunk 4 optimal weight: 3.9990 chunk 243 optimal weight: 7.9990 chunk 135 optimal weight: 1.9990 chunk 279 optimal weight: 0.7980 chunk 226 optimal weight: 0.9990 chunk 0 optimal weight: 7.9990 chunk 167 optimal weight: 4.9990 chunk 294 optimal weight: 4.9990 chunk 82 optimal weight: 0.7980 overall best weight: 1.0384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 456 GLN F 93 ASN J 154 GLN L 86 ASN L 88 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 669 ASN T 63 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8482 moved from start: 0.0827 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 28605 Z= 0.215 Angle : 0.491 10.686 38742 Z= 0.248 Chirality : 0.042 0.149 4212 Planarity : 0.004 0.062 4988 Dihedral : 8.093 171.519 4012 Min Nonbonded Distance : 2.175 Molprobity Statistics. All-atom Clashscore : 6.56 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.37 % Favored : 96.60 % Rotamer: Outliers : 2.74 % Allowed : 18.88 % Favored : 78.38 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.64 (0.14), residues: 3439 helix: 1.37 (0.15), residues: 1332 sheet: 0.46 (0.26), residues: 387 loop : -0.28 (0.15), residues: 1720 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP M 422 HIS 0.003 0.001 HIS Q 223 PHE 0.011 0.001 PHE Q 458 TYR 0.019 0.001 TYR P 64 ARG 0.005 0.000 ARG K 74 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 463 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 82 poor density : 381 time to evaluate : 3.215 Fit side-chains REVERT: A 445 GLU cc_start: 0.8186 (tp30) cc_final: 0.7740 (tm-30) REVERT: B 68 ARG cc_start: 0.8297 (OUTLIER) cc_final: 0.7647 (ttp80) REVERT: C 49 LYS cc_start: 0.8252 (mptp) cc_final: 0.8043 (mptt) REVERT: E 119 LEU cc_start: 0.8655 (OUTLIER) cc_final: 0.8314 (mp) REVERT: F 26 ARG cc_start: 0.7813 (OUTLIER) cc_final: 0.7183 (mtm-85) REVERT: F 90 THR cc_start: 0.8549 (t) cc_final: 0.8078 (p) REVERT: F 92 GLU cc_start: 0.8098 (mm-30) cc_final: 0.7879 (mm-30) REVERT: G 129 GLU cc_start: 0.7347 (tp30) cc_final: 0.7040 (tp30) REVERT: G 143 GLU cc_start: 0.6834 (OUTLIER) cc_final: 0.6622 (pt0) REVERT: I 51 ASN cc_start: 0.8650 (t0) cc_final: 0.8267 (t0) REVERT: J 79 GLN cc_start: 0.8951 (OUTLIER) cc_final: 0.7996 (tp40) REVERT: J 143 ASP cc_start: 0.8401 (OUTLIER) cc_final: 0.8124 (t0) REVERT: J 316 ARG cc_start: 0.6022 (OUTLIER) cc_final: 0.5742 (mmt-90) REVERT: J 320 GLU cc_start: 0.8698 (OUTLIER) cc_final: 0.8238 (tp30) REVERT: J 336 GLU cc_start: 0.8321 (OUTLIER) cc_final: 0.7746 (mp0) REVERT: M 188 GLU cc_start: 0.8766 (mt-10) cc_final: 0.8510 (mt-10) REVERT: O 42 ARG cc_start: 0.8317 (mtm110) cc_final: 0.8018 (ttm110) REVERT: O 89 GLN cc_start: 0.8737 (OUTLIER) cc_final: 0.8498 (tt0) REVERT: P 169 GLU cc_start: 0.8556 (OUTLIER) cc_final: 0.8327 (tt0) REVERT: Q 215 GLU cc_start: 0.8931 (tm-30) cc_final: 0.8564 (tm-30) REVERT: T 52 ARG cc_start: 0.8520 (ttp80) cc_final: 0.8184 (ttp80) REVERT: T 78 GLU cc_start: 0.8235 (OUTLIER) cc_final: 0.7953 (tp30) REVERT: T 87 ASP cc_start: 0.9009 (p0) cc_final: 0.8783 (p0) REVERT: W 5 LYS cc_start: 0.7782 (tppt) cc_final: 0.7384 (ttpt) outliers start: 82 outliers final: 50 residues processed: 424 average time/residue: 1.6906 time to fit residues: 827.5682 Evaluate side-chains 430 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 368 time to evaluate : 3.631 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 SER Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 448 GLU Chi-restraints excluded: chain A residue 457 HIS Chi-restraints excluded: chain B residue 43 MET Chi-restraints excluded: chain B residue 68 ARG Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain B residue 168 VAL Chi-restraints excluded: chain C residue 50 LEU Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain E residue 23 ARG Chi-restraints excluded: chain E residue 49 LEU Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 26 ARG Chi-restraints excluded: chain F residue 30 SER Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain G residue 92 LYS Chi-restraints excluded: chain G residue 143 GLU Chi-restraints excluded: chain H residue 94 MET Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain J residue 79 GLN Chi-restraints excluded: chain J residue 143 ASP Chi-restraints excluded: chain J residue 275 ASP Chi-restraints excluded: chain J residue 316 ARG Chi-restraints excluded: chain J residue 320 GLU Chi-restraints excluded: chain J residue 336 GLU Chi-restraints excluded: chain J residue 375 VAL Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain M residue 58 MET Chi-restraints excluded: chain M residue 215 MET Chi-restraints excluded: chain M residue 318 THR Chi-restraints excluded: chain M residue 332 SER Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 371 VAL Chi-restraints excluded: chain M residue 465 ILE Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 136 GLU Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 89 GLN Chi-restraints excluded: chain O residue 105 LEU Chi-restraints excluded: chain O residue 145 SER Chi-restraints excluded: chain O residue 160 VAL Chi-restraints excluded: chain O residue 172 ILE Chi-restraints excluded: chain O residue 213 ILE Chi-restraints excluded: chain P residue 68 ILE Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 169 GLU Chi-restraints excluded: chain Q residue 83 ASN Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 435 LEU Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain W residue 7 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 339 random chunks: chunk 110 optimal weight: 3.9990 chunk 295 optimal weight: 2.9990 chunk 64 optimal weight: 0.9980 chunk 192 optimal weight: 3.9990 chunk 80 optimal weight: 0.9990 chunk 327 optimal weight: 0.9990 chunk 272 optimal weight: 4.9990 chunk 151 optimal weight: 10.0000 chunk 27 optimal weight: 5.9990 chunk 108 optimal weight: 0.9980 chunk 172 optimal weight: 2.9990 overall best weight: 1.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 154 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8497 moved from start: 0.0934 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 28605 Z= 0.268 Angle : 0.512 10.822 38742 Z= 0.260 Chirality : 0.043 0.143 4212 Planarity : 0.004 0.058 4988 Dihedral : 8.100 173.697 4010 Min Nonbonded Distance : 2.164 Molprobity Statistics. All-atom Clashscore : 6.65 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.55 % Favored : 96.42 % Rotamer: Outliers : 3.38 % Allowed : 18.61 % Favored : 78.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.57 (0.14), residues: 3439 helix: 1.30 (0.15), residues: 1332 sheet: 0.41 (0.26), residues: 394 loop : -0.31 (0.15), residues: 1713 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP M 422 HIS 0.005 0.001 HIS J 37 PHE 0.012 0.001 PHE Q 204 TYR 0.019 0.001 TYR P 64 ARG 0.006 0.000 ARG K 74 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 479 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 101 poor density : 378 time to evaluate : 3.070 Fit side-chains REVERT: A 445 GLU cc_start: 0.8231 (tp30) cc_final: 0.7992 (tp30) REVERT: B 68 ARG cc_start: 0.8337 (OUTLIER) cc_final: 0.7671 (ttp80) REVERT: E 51 GLN cc_start: 0.8697 (OUTLIER) cc_final: 0.8175 (mt0) REVERT: E 92 GLU cc_start: 0.8485 (OUTLIER) cc_final: 0.8281 (tt0) REVERT: E 119 LEU cc_start: 0.8673 (OUTLIER) cc_final: 0.8298 (mp) REVERT: F 90 THR cc_start: 0.8535 (t) cc_final: 0.8083 (p) REVERT: G 129 GLU cc_start: 0.7448 (tp30) cc_final: 0.7133 (tp30) REVERT: G 143 GLU cc_start: 0.6735 (OUTLIER) cc_final: 0.6487 (pt0) REVERT: H 66 LYS cc_start: 0.8295 (OUTLIER) cc_final: 0.7999 (mttp) REVERT: I 30 GLU cc_start: 0.7919 (OUTLIER) cc_final: 0.7175 (pm20) REVERT: I 51 ASN cc_start: 0.8661 (t0) cc_final: 0.8260 (t0) REVERT: J 79 GLN cc_start: 0.8964 (OUTLIER) cc_final: 0.8004 (tp40) REVERT: J 143 ASP cc_start: 0.8416 (OUTLIER) cc_final: 0.8129 (t0) REVERT: J 316 ARG cc_start: 0.6040 (OUTLIER) cc_final: 0.5770 (mmt-90) REVERT: J 320 GLU cc_start: 0.8697 (OUTLIER) cc_final: 0.8240 (tp30) REVERT: J 336 GLU cc_start: 0.8299 (OUTLIER) cc_final: 0.7751 (mp0) REVERT: M 188 GLU cc_start: 0.8719 (mt-10) cc_final: 0.8441 (mt-10) REVERT: M 535 GLU cc_start: 0.7696 (tp30) cc_final: 0.7343 (tp30) REVERT: N 133 LYS cc_start: 0.8692 (OUTLIER) cc_final: 0.8468 (mptm) REVERT: O 42 ARG cc_start: 0.8342 (mtm110) cc_final: 0.8000 (ttm110) REVERT: O 89 GLN cc_start: 0.8747 (OUTLIER) cc_final: 0.8490 (tt0) REVERT: P 169 GLU cc_start: 0.8558 (OUTLIER) cc_final: 0.8322 (tt0) REVERT: P 222 GLU cc_start: 0.8325 (mt-10) cc_final: 0.7996 (mm-30) REVERT: P 247 GLN cc_start: 0.8714 (OUTLIER) cc_final: 0.8322 (mt0) REVERT: Q 185 MET cc_start: 0.8898 (OUTLIER) cc_final: 0.8618 (tpt) REVERT: Q 215 GLU cc_start: 0.8925 (tm-30) cc_final: 0.8550 (tm-30) REVERT: T 52 ARG cc_start: 0.8569 (ttp80) cc_final: 0.8204 (ttp80) REVERT: T 78 GLU cc_start: 0.8226 (OUTLIER) cc_final: 0.7911 (tp30) REVERT: T 87 ASP cc_start: 0.9062 (p0) cc_final: 0.8777 (p0) outliers start: 101 outliers final: 57 residues processed: 435 average time/residue: 1.6302 time to fit residues: 815.4806 Evaluate side-chains 446 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 75 poor density : 371 time to evaluate : 3.100 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 SER Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 308 ILE Chi-restraints excluded: chain A residue 356 VAL Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 448 GLU Chi-restraints excluded: chain A residue 457 HIS Chi-restraints excluded: chain B residue 43 MET Chi-restraints excluded: chain B residue 68 ARG Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain B residue 168 VAL Chi-restraints excluded: chain C residue 50 LEU Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain E residue 23 ARG Chi-restraints excluded: chain E residue 46 THR Chi-restraints excluded: chain E residue 49 LEU Chi-restraints excluded: chain E residue 51 GLN Chi-restraints excluded: chain E residue 92 GLU Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 30 SER Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain G residue 92 LYS Chi-restraints excluded: chain G residue 143 GLU Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 66 LYS Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain I residue 30 GLU Chi-restraints excluded: chain J residue 79 GLN Chi-restraints excluded: chain J residue 107 GLU Chi-restraints excluded: chain J residue 143 ASP Chi-restraints excluded: chain J residue 275 ASP Chi-restraints excluded: chain J residue 316 ARG Chi-restraints excluded: chain J residue 320 GLU Chi-restraints excluded: chain J residue 336 GLU Chi-restraints excluded: chain J residue 375 VAL Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 58 MET Chi-restraints excluded: chain M residue 215 MET Chi-restraints excluded: chain M residue 318 THR Chi-restraints excluded: chain M residue 332 SER Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 371 VAL Chi-restraints excluded: chain M residue 465 ILE Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 632 MET Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 133 LYS Chi-restraints excluded: chain N residue 136 GLU Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 89 GLN Chi-restraints excluded: chain O residue 105 LEU Chi-restraints excluded: chain O residue 145 SER Chi-restraints excluded: chain O residue 160 VAL Chi-restraints excluded: chain O residue 172 ILE Chi-restraints excluded: chain O residue 213 ILE Chi-restraints excluded: chain P residue 53 VAL Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 169 GLU Chi-restraints excluded: chain P residue 247 GLN Chi-restraints excluded: chain Q residue 83 ASN Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 185 MET Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 435 LEU Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain W residue 7 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 339 random chunks: chunk 316 optimal weight: 3.9990 chunk 36 optimal weight: 0.8980 chunk 186 optimal weight: 0.5980 chunk 239 optimal weight: 1.9990 chunk 185 optimal weight: 2.9990 chunk 276 optimal weight: 0.0670 chunk 183 optimal weight: 2.9990 chunk 326 optimal weight: 5.9990 chunk 204 optimal weight: 0.1980 chunk 199 optimal weight: 2.9990 chunk 150 optimal weight: 7.9990 overall best weight: 0.7520 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 93 ASN J 154 GLN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 498 GLN ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 669 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8479 moved from start: 0.0958 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 28605 Z= 0.178 Angle : 0.488 10.623 38742 Z= 0.246 Chirality : 0.041 0.138 4212 Planarity : 0.004 0.056 4988 Dihedral : 7.949 172.772 4010 Min Nonbonded Distance : 2.172 Molprobity Statistics. All-atom Clashscore : 6.80 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.23 % Favored : 96.74 % Rotamer: Outliers : 3.05 % Allowed : 19.41 % Favored : 77.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.65 (0.14), residues: 3439 helix: 1.37 (0.15), residues: 1332 sheet: 0.43 (0.26), residues: 394 loop : -0.26 (0.15), residues: 1713 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP M 422 HIS 0.004 0.001 HIS J 37 PHE 0.011 0.001 PHE Q 382 TYR 0.017 0.001 TYR P 64 ARG 0.007 0.000 ARG H 96 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 474 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 91 poor density : 383 time to evaluate : 3.322 Fit side-chains revert: symmetry clash REVERT: A 129 GLU cc_start: 0.8214 (mt-10) cc_final: 0.7994 (mt-10) REVERT: A 445 GLU cc_start: 0.8228 (tp30) cc_final: 0.7986 (tp30) REVERT: B 68 ARG cc_start: 0.8294 (OUTLIER) cc_final: 0.7633 (ttp80) REVERT: E 51 GLN cc_start: 0.8684 (OUTLIER) cc_final: 0.8155 (mt0) REVERT: E 92 GLU cc_start: 0.8443 (OUTLIER) cc_final: 0.8223 (tt0) REVERT: E 119 LEU cc_start: 0.8667 (OUTLIER) cc_final: 0.8291 (mp) REVERT: F 26 ARG cc_start: 0.7806 (mpt-90) cc_final: 0.7559 (mtm-85) REVERT: F 90 THR cc_start: 0.8483 (t) cc_final: 0.8022 (p) REVERT: F 92 GLU cc_start: 0.8080 (mm-30) cc_final: 0.7878 (mm-30) REVERT: G 143 GLU cc_start: 0.6709 (OUTLIER) cc_final: 0.6422 (pt0) REVERT: H 29 THR cc_start: 0.8760 (m) cc_final: 0.8457 (m) REVERT: H 66 LYS cc_start: 0.8293 (OUTLIER) cc_final: 0.7995 (mttp) REVERT: I 51 ASN cc_start: 0.8645 (t0) cc_final: 0.8247 (t0) REVERT: J 79 GLN cc_start: 0.8947 (OUTLIER) cc_final: 0.8003 (tp40) REVERT: J 143 ASP cc_start: 0.8399 (OUTLIER) cc_final: 0.8122 (t0) REVERT: J 316 ARG cc_start: 0.6018 (OUTLIER) cc_final: 0.5734 (mmt-90) REVERT: J 320 GLU cc_start: 0.8683 (OUTLIER) cc_final: 0.8286 (tp30) REVERT: J 336 GLU cc_start: 0.8301 (OUTLIER) cc_final: 0.7738 (mp0) REVERT: M 188 GLU cc_start: 0.8714 (mt-10) cc_final: 0.8495 (mt-10) REVERT: M 396 GLU cc_start: 0.8414 (mt-10) cc_final: 0.8101 (mt-10) REVERT: M 464 GLN cc_start: 0.8073 (tp40) cc_final: 0.7795 (tp40) REVERT: M 535 GLU cc_start: 0.7691 (tp30) cc_final: 0.7256 (tp30) REVERT: N 133 LYS cc_start: 0.8679 (OUTLIER) cc_final: 0.8446 (mptm) REVERT: O 42 ARG cc_start: 0.8333 (mtm110) cc_final: 0.7987 (ttm110) REVERT: O 89 GLN cc_start: 0.8717 (OUTLIER) cc_final: 0.8474 (tt0) REVERT: O 206 ASP cc_start: 0.7599 (p0) cc_final: 0.7326 (p0) REVERT: P 222 GLU cc_start: 0.8287 (mt-10) cc_final: 0.7993 (mm-30) REVERT: Q 215 GLU cc_start: 0.8931 (tm-30) cc_final: 0.8559 (tm-30) REVERT: T 52 ARG cc_start: 0.8567 (ttp80) cc_final: 0.8298 (ttp80) REVERT: T 78 GLU cc_start: 0.8214 (OUTLIER) cc_final: 0.7879 (tp30) REVERT: T 87 ASP cc_start: 0.8975 (p0) cc_final: 0.8724 (p0) REVERT: W 5 LYS cc_start: 0.7645 (tppt) cc_final: 0.7096 (ttpp) outliers start: 91 outliers final: 48 residues processed: 434 average time/residue: 1.6266 time to fit residues: 811.5940 Evaluate side-chains 440 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 62 poor density : 378 time to evaluate : 3.609 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 SER Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 308 ILE Chi-restraints excluded: chain A residue 356 VAL Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 448 GLU Chi-restraints excluded: chain B residue 43 MET Chi-restraints excluded: chain B residue 68 ARG Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain C residue 50 LEU Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain E residue 23 ARG Chi-restraints excluded: chain E residue 51 GLN Chi-restraints excluded: chain E residue 92 GLU Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 30 SER Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain G residue 143 GLU Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 66 LYS Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain J residue 79 GLN Chi-restraints excluded: chain J residue 92 MET Chi-restraints excluded: chain J residue 143 ASP Chi-restraints excluded: chain J residue 275 ASP Chi-restraints excluded: chain J residue 316 ARG Chi-restraints excluded: chain J residue 320 GLU Chi-restraints excluded: chain J residue 336 GLU Chi-restraints excluded: chain J residue 375 VAL Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 58 MET Chi-restraints excluded: chain M residue 332 SER Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 371 VAL Chi-restraints excluded: chain M residue 465 ILE Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain M residue 640 ASP Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 133 LYS Chi-restraints excluded: chain N residue 136 GLU Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 89 GLN Chi-restraints excluded: chain O residue 105 LEU Chi-restraints excluded: chain O residue 145 SER Chi-restraints excluded: chain O residue 160 VAL Chi-restraints excluded: chain O residue 172 ILE Chi-restraints excluded: chain O residue 213 ILE Chi-restraints excluded: chain P residue 68 ILE Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain Q residue 83 ASN Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain W residue 31 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 339 random chunks: chunk 202 optimal weight: 0.7980 chunk 130 optimal weight: 0.9980 chunk 195 optimal weight: 0.4980 chunk 98 optimal weight: 0.5980 chunk 64 optimal weight: 1.9990 chunk 63 optimal weight: 2.9990 chunk 207 optimal weight: 0.7980 chunk 222 optimal weight: 0.6980 chunk 161 optimal weight: 0.7980 chunk 30 optimal weight: 4.9990 chunk 256 optimal weight: 0.6980 overall best weight: 0.6580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 456 GLN J 154 GLN ** K 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 498 GLN M 514 ASN ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 669 ASN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8471 moved from start: 0.1002 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 28605 Z= 0.169 Angle : 0.486 10.608 38742 Z= 0.244 Chirality : 0.041 0.152 4212 Planarity : 0.004 0.051 4988 Dihedral : 7.830 172.774 4010 Min Nonbonded Distance : 2.189 Molprobity Statistics. All-atom Clashscore : 6.42 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.26 % Favored : 96.71 % Rotamer: Outliers : 2.68 % Allowed : 19.71 % Favored : 77.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.67 (0.15), residues: 3439 helix: 1.39 (0.15), residues: 1332 sheet: 0.44 (0.26), residues: 396 loop : -0.24 (0.15), residues: 1711 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP M 422 HIS 0.005 0.001 HIS J 37 PHE 0.011 0.001 PHE B 175 TYR 0.017 0.001 TYR P 64 ARG 0.006 0.000 ARG K 74 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 462 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 80 poor density : 382 time to evaluate : 3.616 Fit side-chains REVERT: A 445 GLU cc_start: 0.8228 (tp30) cc_final: 0.7850 (tm-30) REVERT: B 68 ARG cc_start: 0.8271 (OUTLIER) cc_final: 0.7619 (ttp80) REVERT: E 92 GLU cc_start: 0.8407 (OUTLIER) cc_final: 0.8144 (tt0) REVERT: E 119 LEU cc_start: 0.8656 (OUTLIER) cc_final: 0.8269 (mp) REVERT: F 26 ARG cc_start: 0.7809 (mpt-90) cc_final: 0.7504 (mtm-85) REVERT: F 90 THR cc_start: 0.8446 (t) cc_final: 0.7996 (p) REVERT: F 92 GLU cc_start: 0.8161 (mm-30) cc_final: 0.7930 (mm-30) REVERT: G 129 GLU cc_start: 0.7387 (tp30) cc_final: 0.7172 (tp30) REVERT: H 66 LYS cc_start: 0.8298 (OUTLIER) cc_final: 0.7984 (mttp) REVERT: I 30 GLU cc_start: 0.7859 (OUTLIER) cc_final: 0.7120 (pm20) REVERT: I 51 ASN cc_start: 0.8651 (t0) cc_final: 0.8255 (t0) REVERT: J 79 GLN cc_start: 0.8939 (OUTLIER) cc_final: 0.7993 (tp40) REVERT: J 140 ASP cc_start: 0.7512 (OUTLIER) cc_final: 0.7268 (p0) REVERT: J 143 ASP cc_start: 0.8398 (OUTLIER) cc_final: 0.8102 (t0) REVERT: J 316 ARG cc_start: 0.6060 (OUTLIER) cc_final: 0.5768 (mmt-90) REVERT: J 320 GLU cc_start: 0.8688 (OUTLIER) cc_final: 0.8304 (tp30) REVERT: J 336 GLU cc_start: 0.8304 (OUTLIER) cc_final: 0.7738 (mp0) REVERT: M 188 GLU cc_start: 0.8727 (mt-10) cc_final: 0.8443 (mt-10) REVERT: M 396 GLU cc_start: 0.8334 (mt-10) cc_final: 0.8016 (mt-10) REVERT: M 464 GLN cc_start: 0.8046 (tp40) cc_final: 0.7734 (tp40) REVERT: M 535 GLU cc_start: 0.7687 (tp30) cc_final: 0.7270 (tp30) REVERT: N 133 LYS cc_start: 0.8684 (OUTLIER) cc_final: 0.8453 (mptm) REVERT: O 42 ARG cc_start: 0.8339 (mtm110) cc_final: 0.7958 (ttm110) REVERT: O 89 GLN cc_start: 0.8701 (OUTLIER) cc_final: 0.8450 (tt0) REVERT: P 169 GLU cc_start: 0.8553 (OUTLIER) cc_final: 0.8322 (tt0) REVERT: P 222 GLU cc_start: 0.8274 (mt-10) cc_final: 0.7969 (mm-30) REVERT: P 247 GLN cc_start: 0.8709 (OUTLIER) cc_final: 0.8289 (mt0) REVERT: Q 215 GLU cc_start: 0.8901 (tm-30) cc_final: 0.8542 (tm-30) REVERT: T 52 ARG cc_start: 0.8580 (ttp80) cc_final: 0.8294 (ttp80) REVERT: T 78 GLU cc_start: 0.8212 (OUTLIER) cc_final: 0.7899 (tp30) REVERT: T 87 ASP cc_start: 0.8964 (p0) cc_final: 0.8730 (p0) REVERT: W 5 LYS cc_start: 0.7671 (tppt) cc_final: 0.7169 (ttpt) outliers start: 80 outliers final: 49 residues processed: 429 average time/residue: 1.6365 time to fit residues: 805.2984 Evaluate side-chains 438 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 65 poor density : 373 time to evaluate : 3.283 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 SER Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 308 ILE Chi-restraints excluded: chain A residue 356 VAL Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 448 GLU Chi-restraints excluded: chain B residue 43 MET Chi-restraints excluded: chain B residue 68 ARG Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain B residue 200 GLU Chi-restraints excluded: chain C residue 50 LEU Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain E residue 23 ARG Chi-restraints excluded: chain E residue 92 GLU Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 30 SER Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 66 LYS Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain I residue 30 GLU Chi-restraints excluded: chain J residue 79 GLN Chi-restraints excluded: chain J residue 140 ASP Chi-restraints excluded: chain J residue 143 ASP Chi-restraints excluded: chain J residue 275 ASP Chi-restraints excluded: chain J residue 316 ARG Chi-restraints excluded: chain J residue 320 GLU Chi-restraints excluded: chain J residue 336 GLU Chi-restraints excluded: chain J residue 375 VAL Chi-restraints excluded: chain K residue 82 SER Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 58 MET Chi-restraints excluded: chain M residue 318 THR Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 371 VAL Chi-restraints excluded: chain M residue 465 ILE Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 133 LYS Chi-restraints excluded: chain N residue 136 GLU Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 89 GLN Chi-restraints excluded: chain O residue 105 LEU Chi-restraints excluded: chain O residue 145 SER Chi-restraints excluded: chain O residue 160 VAL Chi-restraints excluded: chain O residue 213 ILE Chi-restraints excluded: chain P residue 53 VAL Chi-restraints excluded: chain P residue 68 ILE Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 169 GLU Chi-restraints excluded: chain P residue 247 GLN Chi-restraints excluded: chain Q residue 83 ASN Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain W residue 31 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 339 random chunks: chunk 297 optimal weight: 2.9990 chunk 313 optimal weight: 3.9990 chunk 285 optimal weight: 2.9990 chunk 304 optimal weight: 1.9990 chunk 312 optimal weight: 2.9990 chunk 183 optimal weight: 0.9990 chunk 132 optimal weight: 3.9990 chunk 239 optimal weight: 8.9990 chunk 93 optimal weight: 0.9990 chunk 275 optimal weight: 1.9990 chunk 287 optimal weight: 0.8980 overall best weight: 1.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: J 154 GLN ** K 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 86 ASN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 498 GLN ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 669 ASN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8495 moved from start: 0.1076 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 28605 Z= 0.267 Angle : 0.525 10.788 38742 Z= 0.263 Chirality : 0.043 0.143 4212 Planarity : 0.004 0.046 4988 Dihedral : 7.909 174.852 4010 Min Nonbonded Distance : 2.173 Molprobity Statistics. All-atom Clashscore : 6.87 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.46 % Favored : 96.51 % Rotamer: Outliers : 2.95 % Allowed : 19.81 % Favored : 77.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.57 (0.14), residues: 3439 helix: 1.29 (0.15), residues: 1332 sheet: 0.41 (0.26), residues: 396 loop : -0.30 (0.15), residues: 1711 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP M 422 HIS 0.006 0.001 HIS J 37 PHE 0.012 0.001 PHE Q 204 TYR 0.019 0.001 TYR P 64 ARG 0.007 0.000 ARG H 96 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 463 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 88 poor density : 375 time to evaluate : 3.494 Fit side-chains REVERT: A 445 GLU cc_start: 0.8240 (tp30) cc_final: 0.7856 (tm-30) REVERT: B 68 ARG cc_start: 0.8323 (OUTLIER) cc_final: 0.7657 (ttp80) REVERT: B 76 TYR cc_start: 0.8572 (OUTLIER) cc_final: 0.6563 (t80) REVERT: E 92 GLU cc_start: 0.8469 (OUTLIER) cc_final: 0.8199 (tt0) REVERT: E 119 LEU cc_start: 0.8686 (OUTLIER) cc_final: 0.8299 (mp) REVERT: F 26 ARG cc_start: 0.7840 (mpt-90) cc_final: 0.7548 (mtm-85) REVERT: F 90 THR cc_start: 0.8448 (t) cc_final: 0.7995 (p) REVERT: F 92 GLU cc_start: 0.8140 (mm-30) cc_final: 0.7830 (mm-30) REVERT: G 82 ARG cc_start: 0.8098 (mmm-85) cc_final: 0.7679 (mmm-85) REVERT: G 137 LYS cc_start: 0.8008 (mtmm) cc_final: 0.7755 (mtpt) REVERT: H 66 LYS cc_start: 0.8299 (OUTLIER) cc_final: 0.7990 (mttp) REVERT: I 30 GLU cc_start: 0.7961 (OUTLIER) cc_final: 0.7194 (pm20) REVERT: I 51 ASN cc_start: 0.8711 (t0) cc_final: 0.8320 (t0) REVERT: J 79 GLN cc_start: 0.8961 (OUTLIER) cc_final: 0.7999 (tp40) REVERT: J 140 ASP cc_start: 0.7532 (OUTLIER) cc_final: 0.7287 (p0) REVERT: J 316 ARG cc_start: 0.6117 (OUTLIER) cc_final: 0.5851 (mmt-90) REVERT: J 320 GLU cc_start: 0.8702 (OUTLIER) cc_final: 0.8318 (tp30) REVERT: J 336 GLU cc_start: 0.8275 (OUTLIER) cc_final: 0.7729 (mp0) REVERT: L 69 GLU cc_start: 0.8190 (mp0) cc_final: 0.7989 (mp0) REVERT: M 188 GLU cc_start: 0.8732 (mt-10) cc_final: 0.8504 (mt-10) REVERT: M 396 GLU cc_start: 0.8460 (mt-10) cc_final: 0.8151 (mt-10) REVERT: M 464 GLN cc_start: 0.8051 (tp40) cc_final: 0.7701 (tp40) REVERT: M 535 GLU cc_start: 0.7695 (tp30) cc_final: 0.7342 (tp30) REVERT: N 8 ARG cc_start: 0.4895 (mmp-170) cc_final: 0.4262 (mtm110) REVERT: N 9 ARG cc_start: 0.5787 (OUTLIER) cc_final: 0.5511 (ttp-110) REVERT: N 133 LYS cc_start: 0.8673 (OUTLIER) cc_final: 0.8471 (mptm) REVERT: O 42 ARG cc_start: 0.8373 (mtm110) cc_final: 0.7959 (ttm110) REVERT: O 206 ASP cc_start: 0.7574 (p0) cc_final: 0.7296 (p0) REVERT: P 169 GLU cc_start: 0.8561 (OUTLIER) cc_final: 0.8328 (tt0) REVERT: P 222 GLU cc_start: 0.8301 (mt-10) cc_final: 0.8005 (mm-30) REVERT: P 247 GLN cc_start: 0.8726 (OUTLIER) cc_final: 0.8325 (mt0) REVERT: Q 215 GLU cc_start: 0.8930 (tm-30) cc_final: 0.8555 (tm-30) REVERT: T 78 GLU cc_start: 0.8185 (OUTLIER) cc_final: 0.7861 (tp30) REVERT: T 87 ASP cc_start: 0.9026 (p0) cc_final: 0.8760 (p0) REVERT: W 5 LYS cc_start: 0.7770 (tppt) cc_final: 0.7311 (ttpt) outliers start: 88 outliers final: 56 residues processed: 429 average time/residue: 1.6627 time to fit residues: 820.9002 Evaluate side-chains 443 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 72 poor density : 371 time to evaluate : 3.469 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 SER Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 308 ILE Chi-restraints excluded: chain A residue 356 VAL Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 448 GLU Chi-restraints excluded: chain B residue 43 MET Chi-restraints excluded: chain B residue 68 ARG Chi-restraints excluded: chain B residue 76 TYR Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain B residue 168 VAL Chi-restraints excluded: chain B residue 200 GLU Chi-restraints excluded: chain C residue 50 LEU Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain E residue 23 ARG Chi-restraints excluded: chain E residue 49 LEU Chi-restraints excluded: chain E residue 92 GLU Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 30 SER Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 66 LYS Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain I residue 30 GLU Chi-restraints excluded: chain J residue 79 GLN Chi-restraints excluded: chain J residue 140 ASP Chi-restraints excluded: chain J residue 143 ASP Chi-restraints excluded: chain J residue 275 ASP Chi-restraints excluded: chain J residue 316 ARG Chi-restraints excluded: chain J residue 320 GLU Chi-restraints excluded: chain J residue 336 GLU Chi-restraints excluded: chain J residue 358 THR Chi-restraints excluded: chain J residue 375 VAL Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 58 MET Chi-restraints excluded: chain M residue 318 THR Chi-restraints excluded: chain M residue 332 SER Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 371 VAL Chi-restraints excluded: chain M residue 465 ILE Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 611 THR Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain M residue 640 ASP Chi-restraints excluded: chain N residue 9 ARG Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 133 LYS Chi-restraints excluded: chain N residue 136 GLU Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 105 LEU Chi-restraints excluded: chain O residue 145 SER Chi-restraints excluded: chain O residue 160 VAL Chi-restraints excluded: chain O residue 172 ILE Chi-restraints excluded: chain O residue 213 ILE Chi-restraints excluded: chain P residue 53 VAL Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 169 GLU Chi-restraints excluded: chain P residue 247 GLN Chi-restraints excluded: chain Q residue 83 ASN Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 435 LEU Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain W residue 7 LYS Chi-restraints excluded: chain W residue 31 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 339 random chunks: chunk 303 optimal weight: 0.9990 chunk 199 optimal weight: 1.9990 chunk 321 optimal weight: 0.7980 chunk 196 optimal weight: 1.9990 chunk 152 optimal weight: 2.9990 chunk 223 optimal weight: 1.9990 chunk 337 optimal weight: 0.0000 chunk 310 optimal weight: 1.9990 chunk 268 optimal weight: 0.4980 chunk 27 optimal weight: 6.9990 chunk 207 optimal weight: 2.9990 overall best weight: 0.8588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: H 37 GLN I 13 ASN J 154 GLN ** K 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 86 ASN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 498 GLN ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 669 ASN O 89 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8482 moved from start: 0.1085 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 28605 Z= 0.196 Angle : 0.506 12.275 38742 Z= 0.253 Chirality : 0.042 0.139 4212 Planarity : 0.004 0.044 4988 Dihedral : 7.808 174.115 4010 Min Nonbonded Distance : 2.179 Molprobity Statistics. All-atom Clashscore : 6.67 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.23 % Favored : 96.74 % Rotamer: Outliers : 2.54 % Allowed : 20.28 % Favored : 77.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.64 (0.14), residues: 3439 helix: 1.35 (0.15), residues: 1330 sheet: 0.44 (0.27), residues: 394 loop : -0.26 (0.15), residues: 1715 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP M 422 HIS 0.005 0.001 HIS J 37 PHE 0.011 0.001 PHE Q 382 TYR 0.018 0.001 TYR P 64 ARG 0.007 0.000 ARG K 74 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6878 Ramachandran restraints generated. 3439 Oldfield, 0 Emsley, 3439 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 449 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 76 poor density : 373 time to evaluate : 3.350 Fit side-chains REVERT: A 445 GLU cc_start: 0.8238 (tp30) cc_final: 0.7854 (tm-30) REVERT: B 68 ARG cc_start: 0.8299 (OUTLIER) cc_final: 0.7651 (ttp80) REVERT: E 92 GLU cc_start: 0.8432 (OUTLIER) cc_final: 0.8175 (tt0) REVERT: E 119 LEU cc_start: 0.8671 (OUTLIER) cc_final: 0.8282 (mp) REVERT: F 26 ARG cc_start: 0.7951 (mpt-90) cc_final: 0.7644 (mtm-85) REVERT: F 90 THR cc_start: 0.8418 (t) cc_final: 0.7965 (p) REVERT: F 92 GLU cc_start: 0.8172 (mm-30) cc_final: 0.7876 (mm-30) REVERT: G 82 ARG cc_start: 0.8086 (mmm-85) cc_final: 0.7655 (mmm-85) REVERT: G 129 GLU cc_start: 0.7454 (tp30) cc_final: 0.7017 (tp30) REVERT: G 143 GLU cc_start: 0.6622 (pt0) cc_final: 0.6271 (pt0) REVERT: H 66 LYS cc_start: 0.8294 (OUTLIER) cc_final: 0.7982 (mttp) REVERT: I 30 GLU cc_start: 0.7894 (OUTLIER) cc_final: 0.7146 (pm20) REVERT: I 51 ASN cc_start: 0.8709 (t0) cc_final: 0.8316 (t0) REVERT: J 79 GLN cc_start: 0.8950 (OUTLIER) cc_final: 0.7960 (tp40) REVERT: J 140 ASP cc_start: 0.7504 (OUTLIER) cc_final: 0.7273 (p0) REVERT: J 220 MET cc_start: 0.7609 (mtm) cc_final: 0.7327 (mtm) REVERT: J 316 ARG cc_start: 0.6060 (OUTLIER) cc_final: 0.5848 (mmt-90) REVERT: J 320 GLU cc_start: 0.8695 (OUTLIER) cc_final: 0.8310 (tp30) REVERT: J 336 GLU cc_start: 0.8273 (OUTLIER) cc_final: 0.7728 (mp0) REVERT: L 69 GLU cc_start: 0.8185 (mp0) cc_final: 0.7981 (mp0) REVERT: M 188 GLU cc_start: 0.8723 (mt-10) cc_final: 0.8493 (mt-10) REVERT: M 396 GLU cc_start: 0.8344 (mt-10) cc_final: 0.8018 (mt-10) REVERT: M 464 GLN cc_start: 0.8055 (tp40) cc_final: 0.7716 (tp40) REVERT: M 535 GLU cc_start: 0.7680 (tp30) cc_final: 0.7323 (tp30) REVERT: N 8 ARG cc_start: 0.4891 (mmp-170) cc_final: 0.4259 (mtm110) REVERT: N 9 ARG cc_start: 0.5787 (OUTLIER) cc_final: 0.5500 (ttp-110) REVERT: N 133 LYS cc_start: 0.8682 (OUTLIER) cc_final: 0.8470 (mptm) REVERT: O 42 ARG cc_start: 0.8373 (mtm110) cc_final: 0.7948 (ttm110) REVERT: O 206 ASP cc_start: 0.7556 (p0) cc_final: 0.7292 (p0) REVERT: P 169 GLU cc_start: 0.8554 (OUTLIER) cc_final: 0.8321 (tt0) REVERT: P 222 GLU cc_start: 0.8285 (mt-10) cc_final: 0.7971 (mm-30) REVERT: P 247 GLN cc_start: 0.8725 (OUTLIER) cc_final: 0.8307 (mt0) REVERT: Q 215 GLU cc_start: 0.8907 (tm-30) cc_final: 0.8553 (tm-30) REVERT: Q 260 GLU cc_start: 0.7918 (tp30) cc_final: 0.6812 (tp30) REVERT: T 52 ARG cc_start: 0.8606 (ttp80) cc_final: 0.8384 (ttp80) REVERT: T 78 GLU cc_start: 0.8193 (OUTLIER) cc_final: 0.7858 (tp30) REVERT: T 87 ASP cc_start: 0.8979 (p0) cc_final: 0.8733 (p0) REVERT: W 5 LYS cc_start: 0.7760 (tppt) cc_final: 0.7318 (ttpp) outliers start: 76 outliers final: 56 residues processed: 422 average time/residue: 1.6611 time to fit residues: 801.9132 Evaluate side-chains 444 residues out of total 3000 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 71 poor density : 373 time to evaluate : 3.501 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 31 SER Chi-restraints excluded: chain A residue 165 GLU Chi-restraints excluded: chain A residue 308 ILE Chi-restraints excluded: chain A residue 356 VAL Chi-restraints excluded: chain A residue 383 THR Chi-restraints excluded: chain A residue 448 GLU Chi-restraints excluded: chain B residue 43 MET Chi-restraints excluded: chain B residue 68 ARG Chi-restraints excluded: chain B residue 122 VAL Chi-restraints excluded: chain B residue 139 SER Chi-restraints excluded: chain B residue 200 GLU Chi-restraints excluded: chain C residue 50 LEU Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 190 LEU Chi-restraints excluded: chain E residue 23 ARG Chi-restraints excluded: chain E residue 92 GLU Chi-restraints excluded: chain E residue 119 LEU Chi-restraints excluded: chain F residue 30 SER Chi-restraints excluded: chain F residue 50 ASP Chi-restraints excluded: chain G residue 84 LEU Chi-restraints excluded: chain H residue 48 THR Chi-restraints excluded: chain H residue 66 LYS Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain I residue 30 GLU Chi-restraints excluded: chain J residue 79 GLN Chi-restraints excluded: chain J residue 140 ASP Chi-restraints excluded: chain J residue 143 ASP Chi-restraints excluded: chain J residue 275 ASP Chi-restraints excluded: chain J residue 316 ARG Chi-restraints excluded: chain J residue 320 GLU Chi-restraints excluded: chain J residue 336 GLU Chi-restraints excluded: chain J residue 358 THR Chi-restraints excluded: chain J residue 375 VAL Chi-restraints excluded: chain K residue 83 THR Chi-restraints excluded: chain L residue 86 ASN Chi-restraints excluded: chain M residue 56 VAL Chi-restraints excluded: chain M residue 58 MET Chi-restraints excluded: chain M residue 318 THR Chi-restraints excluded: chain M residue 332 SER Chi-restraints excluded: chain M residue 347 ASP Chi-restraints excluded: chain M residue 371 VAL Chi-restraints excluded: chain M residue 465 ILE Chi-restraints excluded: chain M residue 507 THR Chi-restraints excluded: chain M residue 544 VAL Chi-restraints excluded: chain M residue 575 VAL Chi-restraints excluded: chain M residue 611 THR Chi-restraints excluded: chain M residue 636 TYR Chi-restraints excluded: chain M residue 640 ASP Chi-restraints excluded: chain N residue 9 ARG Chi-restraints excluded: chain N residue 118 SER Chi-restraints excluded: chain N residue 133 LYS Chi-restraints excluded: chain N residue 136 GLU Chi-restraints excluded: chain O residue 80 LEU Chi-restraints excluded: chain O residue 105 LEU Chi-restraints excluded: chain O residue 145 SER Chi-restraints excluded: chain O residue 160 VAL Chi-restraints excluded: chain O residue 172 ILE Chi-restraints excluded: chain O residue 213 ILE Chi-restraints excluded: chain P residue 53 VAL Chi-restraints excluded: chain P residue 68 ILE Chi-restraints excluded: chain P residue 80 CYS Chi-restraints excluded: chain P residue 85 GLU Chi-restraints excluded: chain P residue 169 GLU Chi-restraints excluded: chain P residue 247 GLN Chi-restraints excluded: chain Q residue 83 ASN Chi-restraints excluded: chain Q residue 99 MET Chi-restraints excluded: chain Q residue 308 TYR Chi-restraints excluded: chain Q residue 312 ASP Chi-restraints excluded: chain T residue 78 GLU Chi-restraints excluded: chain W residue 7 LYS Chi-restraints excluded: chain W residue 31 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 339 random chunks: chunk 164 optimal weight: 0.0670 chunk 213 optimal weight: 2.9990 chunk 286 optimal weight: 1.9990 chunk 82 optimal weight: 3.9990 chunk 247 optimal weight: 10.0000 chunk 39 optimal weight: 0.0000 chunk 74 optimal weight: 3.9990 chunk 269 optimal weight: 2.9990 chunk 112 optimal weight: 0.6980 chunk 276 optimal weight: 0.8980 chunk 34 optimal weight: 0.8980 overall best weight: 0.5122 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: F 93 ASN I 13 ASN J 154 GLN ** K 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 86 ASN ** M 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 498 GLN ** M 604 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 669 ASN ** O 89 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3309 r_free = 0.3309 target = 0.106590 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.2972 r_free = 0.2972 target = 0.083418 restraints weight = 39278.352| |-----------------------------------------------------------------------------| r_work (start): 0.2968 rms_B_bonded: 2.01 r_work: 0.2864 rms_B_bonded: 2.37 restraints_weight: 0.5000 r_work: 0.2741 rms_B_bonded: 3.93 restraints_weight: 0.2500 r_work (final): 0.2741 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8483 moved from start: 0.1082 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.232 28605 Z= 0.242 Angle : 0.648 59.177 38742 Z= 0.353 Chirality : 0.047 1.412 4212 Planarity : 0.004 0.096 4988 Dihedral : 7.806 174.109 4010 Min Nonbonded Distance : 2.179 Molprobity Statistics. All-atom Clashscore : 7.05 Ramachandran Plot: Outliers : 0.03 % Allowed : 3.34 % Favored : 96.63 % Rotamer: Outliers : 2.38 % Allowed : 20.45 % Favored : 77.18 % Cbeta Deviations : 0.03 % Peptide Plane: Cis-proline : 2.88 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.63 (0.14), residues: 3439 helix: 1.35 (0.15), residues: 1330 sheet: 0.44 (0.27), residues: 394 loop : -0.27 (0.15), residues: 1715 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP M 422 HIS 0.005 0.001 HIS J 37 PHE 0.011 0.001 PHE Q 382 TYR 0.018 0.001 TYR P 64 ARG 0.006 0.000 ARG K 74 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 11846.21 seconds wall clock time: 212 minutes 43.66 seconds (12763.66 seconds total)