Starting phenix.real_space_refine on Mon May 19 10:34:50 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8s9s_40245/05_2025/8s9s_40245.cif Found real_map, /net/cci-nas-00/data/ceres_data/8s9s_40245/05_2025/8s9s_40245.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8s9s_40245/05_2025/8s9s_40245.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8s9s_40245/05_2025/8s9s_40245.map" model { file = "/net/cci-nas-00/data/ceres_data/8s9s_40245/05_2025/8s9s_40245.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8s9s_40245/05_2025/8s9s_40245.cif" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.003 sd= 0.014 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 6 5.49 5 S 72 5.16 5 C 11530 2.51 5 N 3066 2.21 5 O 3338 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 30 residue(s): 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 18012 Number of models: 1 Model: "" Number of chains: 15 Chain: "1" Number of atoms: 7367 Number of conformers: 1 Conformer: "" Number of residues, atoms: 930, 7367 Classifications: {'peptide': 930} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PCIS': 2, 'PTRANS': 41, 'TRANS': 886} Chain breaks: 2 Unresolved non-hydrogen bonds: 19 Unresolved non-hydrogen angles: 23 Unresolved non-hydrogen dihedrals: 18 Planarities with less than four sites: {'TYR:plan': 1, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 10 Chain: "2" Number of atoms: 2306 Number of conformers: 1 Conformer: "" Number of residues, atoms: 281, 2306 Classifications: {'peptide': 281} Incomplete info: {'truncation_to_alanine': 4} Link IDs: {'PTRANS': 4, 'TRANS': 276} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 16 Unresolved non-hydrogen dihedrals: 12 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'GLU:plan': 1} Unresolved non-hydrogen planarities: 4 Chain: "3" Number of atoms: 1833 Number of conformers: 1 Conformer: "" Number of residues, atoms: 225, 1833 Classifications: {'peptide': 225} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 9, 'TRANS': 215} Chain breaks: 2 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 1 Unresolved non-hydrogen dihedrals: 1 Chain: "4" Number of atoms: 867 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 867 Classifications: {'peptide': 144} Incomplete info: {'truncation_to_alanine': 74} Link IDs: {'PTRANS': 10, 'TRANS': 133} Chain breaks: 2 Unresolved non-hydrogen bonds: 262 Unresolved non-hydrogen angles: 329 Unresolved non-hydrogen dihedrals: 226 Unresolved non-hydrogen chiralities: 27 Planarities with less than four sites: {'GLN:plan1': 5, 'TYR:plan': 3, 'ASN:plan1': 3, 'TRP:plan': 2, 'ASP:plan': 1, 'PHE:plan': 4, 'GLU:plan': 2, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 113 Chain: "5" Number of atoms: 795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 795 Classifications: {'peptide': 101} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 3, 'TRANS': 97} Unresolved non-hydrogen bonds: 11 Unresolved non-hydrogen angles: 14 Unresolved non-hydrogen dihedrals: 8 Planarities with less than four sites: {'GLU:plan': 2, 'ASP:plan': 1} Unresolved non-hydrogen planarities: 11 Chain: "6" Number of atoms: 774 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 774 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 1, 'TRANS': 97} Chain: "7" Number of atoms: 1054 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1054 Classifications: {'peptide': 136} Incomplete info: {'truncation_to_alanine': 12} Link IDs: {'PTRANS': 11, 'TRANS': 124} Unresolved non-hydrogen bonds: 37 Unresolved non-hydrogen angles: 47 Unresolved non-hydrogen dihedrals: 29 Unresolved non-hydrogen chiralities: 8 Planarities with less than four sites: {'PHE:plan': 1} Unresolved non-hydrogen planarities: 6 Chain: "8" Number of atoms: 1533 Number of conformers: 1 Conformer: "" Number of residues, atoms: 192, 1533 Classifications: {'peptide': 192} Link IDs: {'PTRANS': 8, 'TRANS': 183} Chain breaks: 1 Chain: "10" Number of atoms: 1177 Number of conformers: 1 Conformer: "" Number of residues, atoms: 154, 1177 Classifications: {'peptide': 154} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 145} Chain breaks: 1 Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 5 Unresolved non-hydrogen dihedrals: 3 Planarities with less than four sites: {'GLN:plan1': 1} Unresolved non-hydrogen planarities: 4 Chain: "A" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "B" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "C" Number of atoms: 28 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 28 Unusual residues: {'NAG': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 6 Unresolved non-hydrogen chiralities: 2 Chain: "1" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 44 Unusual residues: {'NAG': 1, 'PCW': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 26 Unresolved non-hydrogen angles: 27 Unresolved non-hydrogen dihedrals: 28 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'PCW:plan-2': 1, 'PCW:plan-4': 1} Unresolved non-hydrogen planarities: 7 Chain: "3" Number of atoms: 126 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 126 Unusual residues: {'PCW': 3} Classifications: {'undetermined': 3} Link IDs: {None: 2} Unresolved non-hydrogen bonds: 36 Unresolved non-hydrogen angles: 36 Unresolved non-hydrogen dihedrals: 36 Planarities with less than four sites: {'PCW:plan-2': 2, 'PCW:plan-4': 2} Unresolved non-hydrogen planarities: 8 Chain: "6" Number of atoms: 52 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 52 Unusual residues: {'PCW': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 56 Unresolved non-hydrogen angles: 57 Unresolved non-hydrogen dihedrals: 56 Planarities with less than four sites: {'PCW:plan-1': 1, 'PCW:plan-2': 2, 'PCW:plan-4': 2} Unresolved non-hydrogen planarities: 17 Time building chain proxies: 11.04, per 1000 atoms: 0.61 Number of scatterers: 18012 At special positions: 0 Unit cell: (93.184, 123.968, 210.496, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 72 16.00 P 6 15.00 O 3338 8.00 N 3066 7.00 C 11530 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=2, symmetry=0 Simple disulfide: pdb=" SG CYS 1 227 " - pdb=" SG CYS 1 237 " distance=2.02 Simple disulfide: pdb=" SG CYS 1 338 " - pdb=" SG CYS 1 368 " distance=2.03 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Links applied BETA1-4 " NAG A 1 " - " NAG A 2 " " NAG B 1 " - " NAG B 2 " " NAG C 1 " - " NAG C 2 " NAG-ASN " NAG 11001 " - " ASN 1 370 " " NAG A 1 " - " ASN 1 913 " " NAG B 1 " - " ASN 1 818 " " NAG C 1 " - " ASN10 182 " Time building additional restraints: 5.06 Conformation dependent library (CDL) restraints added in 2.5 seconds 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4248 Finding SS restraints... Secondary structure from input PDB file: 72 helices and 26 sheets defined 40.9% alpha, 20.1% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.33 Creating SS restraints... Processing helix chain '1' and resid 82 through 85 removed outlier: 3.689A pdb=" N GLY 1 85 " --> pdb=" O THR 1 82 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 82 through 85' Processing helix chain '1' and resid 222 through 227 removed outlier: 3.884A pdb=" N ALA 1 226 " --> pdb=" O HIS 1 222 " (cutoff:3.500A) Processing helix chain '1' and resid 261 through 265 Processing helix chain '1' and resid 446 through 450 Processing helix chain '1' and resid 463 through 468 removed outlier: 4.555A pdb=" N GLU 1 468 " --> pdb=" O GLY 1 464 " (cutoff:3.500A) Processing helix chain '1' and resid 469 through 471 No H-bonds generated for 'chain '1' and resid 469 through 471' Processing helix chain '1' and resid 479 through 500 removed outlier: 3.565A pdb=" N MET 1 483 " --> pdb=" O GLY 1 479 " (cutoff:3.500A) Processing helix chain '1' and resid 655 through 665 Processing helix chain '1' and resid 876 through 879 removed outlier: 3.578A pdb=" N ASP 1 879 " --> pdb=" O ALA 1 876 " (cutoff:3.500A) No H-bonds generated for 'chain '1' and resid 876 through 879' Processing helix chain '1' and resid 887 through 894 Processing helix chain '1' and resid 905 through 909 removed outlier: 3.628A pdb=" N PHE 1 909 " --> pdb=" O ALA 1 906 " (cutoff:3.500A) Processing helix chain '1' and resid 961 through 993 removed outlier: 3.824A pdb=" N SER 1 967 " --> pdb=" O VAL 1 963 " (cutoff:3.500A) removed outlier: 4.264A pdb=" N PHE 1 974 " --> pdb=" O PHE 1 970 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N ALA 1 975 " --> pdb=" O GLY 1 971 " (cutoff:3.500A) Processing helix chain '2' and resid 11 through 25 Processing helix chain '2' and resid 29 through 44 Processing helix chain '2' and resid 50 through 67 removed outlier: 4.242A pdb=" N ILE 2 54 " --> pdb=" O ASP 2 50 " (cutoff:3.500A) removed outlier: 4.076A pdb=" N ILE 2 55 " --> pdb=" O ASP 2 51 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N MET 2 60 " --> pdb=" O TYR 2 56 " (cutoff:3.500A) Processing helix chain '2' and resid 69 through 83 removed outlier: 3.602A pdb=" N LEU 2 73 " --> pdb=" O ASP 2 69 " (cutoff:3.500A) removed outlier: 4.039A pdb=" N PHE 2 74 " --> pdb=" O ASP 2 70 " (cutoff:3.500A) Processing helix chain '2' and resid 86 through 99 Processing helix chain '2' and resid 102 through 117 removed outlier: 3.854A pdb=" N ALA 2 106 " --> pdb=" O ARG 2 102 " (cutoff:3.500A) Processing helix chain '2' and resid 121 through 134 Processing helix chain '2' and resid 136 through 149 Processing helix chain '2' and resid 154 through 169 Processing helix chain '2' and resid 170 through 185 Processing helix chain '2' and resid 188 through 203 removed outlier: 3.683A pdb=" N CYS 2 192 " --> pdb=" O ASN 2 188 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLY 2 203 " --> pdb=" O LYS 2 199 " (cutoff:3.500A) Processing helix chain '2' and resid 204 through 222 removed outlier: 4.554A pdb=" N LEU 2 210 " --> pdb=" O GLU 2 206 " (cutoff:3.500A) Processing helix chain '2' and resid 225 through 242 Processing helix chain '2' and resid 246 through 275 removed outlier: 3.514A pdb=" N LYS 2 275 " --> pdb=" O ALA 2 271 " (cutoff:3.500A) Processing helix chain '2' and resid 279 through 290 removed outlier: 3.500A pdb=" N GLU 2 290 " --> pdb=" O GLU 2 286 " (cutoff:3.500A) Processing helix chain '3' and resid 10 through 17 removed outlier: 3.722A pdb=" N LEU 3 14 " --> pdb=" O SER 3 10 " (cutoff:3.500A) Processing helix chain '3' and resid 17 through 39 Processing helix chain '3' and resid 45 through 65 removed outlier: 3.541A pdb=" N VAL 3 49 " --> pdb=" O THR 3 45 " (cutoff:3.500A) Processing helix chain '3' and resid 66 through 68 No H-bonds generated for 'chain '3' and resid 66 through 68' Processing helix chain '3' and resid 69 through 81 Processing helix chain '3' and resid 104 through 116 Processing helix chain '3' and resid 118 through 132 Processing helix chain '3' and resid 145 through 147 No H-bonds generated for 'chain '3' and resid 145 through 147' Processing helix chain '3' and resid 148 through 153 Processing helix chain '3' and resid 167 through 178 Processing helix chain '3' and resid 179 through 187 Processing helix chain '3' and resid 214 through 228 Processing helix chain '3' and resid 232 through 235 Processing helix chain '3' and resid 236 through 243 removed outlier: 3.581A pdb=" N ALA 3 243 " --> pdb=" O GLU 3 239 " (cutoff:3.500A) Processing helix chain '4' and resid 67 through 91 removed outlier: 3.528A pdb=" N ASP 4 71 " --> pdb=" O LYS 4 67 " (cutoff:3.500A) Proline residue: 4 76 - end of helix Proline residue: 4 81 - end of helix removed outlier: 3.960A pdb=" N GLY 4 91 " --> pdb=" O MET 4 87 " (cutoff:3.500A) Processing helix chain '4' and resid 91 through 96 Processing helix chain '4' and resid 97 through 108 removed outlier: 3.875A pdb=" N VAL 4 102 " --> pdb=" O PRO 4 98 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ARG 4 108 " --> pdb=" O MET 4 104 " (cutoff:3.500A) Processing helix chain '4' and resid 110 through 115 Processing helix chain '4' and resid 115 through 123 Processing helix chain '4' and resid 127 through 155 removed outlier: 4.011A pdb=" N LEU 4 131 " --> pdb=" O SER 4 127 " (cutoff:3.500A) Processing helix chain '4' and resid 161 through 168 removed outlier: 4.697A pdb=" N ALA 4 166 " --> pdb=" O ASP 4 163 " (cutoff:3.500A) Processing helix chain '5' and resid 4 through 35 removed outlier: 3.596A pdb=" N GLY 5 8 " --> pdb=" O SER 5 4 " (cutoff:3.500A) Processing helix chain '5' and resid 42 through 64 removed outlier: 3.547A pdb=" N HIS 5 62 " --> pdb=" O TYR 5 58 " (cutoff:3.500A) Processing helix chain '5' and resid 80 through 85 removed outlier: 3.846A pdb=" N LEU 5 84 " --> pdb=" O THR 5 80 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ARG 5 85 " --> pdb=" O PHE 5 81 " (cutoff:3.500A) No H-bonds generated for 'chain '5' and resid 80 through 85' Processing helix chain '5' and resid 87 through 91 removed outlier: 3.654A pdb=" N TYR 5 91 " --> pdb=" O PRO 5 88 " (cutoff:3.500A) Processing helix chain '5' and resid 95 through 101 removed outlier: 4.285A pdb=" N VAL 5 99 " --> pdb=" O HIS 5 95 " (cutoff:3.500A) Processing helix chain '6' and resid 15 through 45 Processing helix chain '6' and resid 48 through 71 Processing helix chain '6' and resid 73 through 77 removed outlier: 3.615A pdb=" N LYS 6 76 " --> pdb=" O ARG 6 73 " (cutoff:3.500A) Processing helix chain '6' and resid 81 through 87 removed outlier: 3.590A pdb=" N PHE 6 85 " --> pdb=" O ARG 6 81 " (cutoff:3.500A) Processing helix chain '6' and resid 88 through 108 removed outlier: 3.586A pdb=" N THR 6 95 " --> pdb=" O GLY 6 91 " (cutoff:3.500A) Processing helix chain '7' and resid 57 through 62 removed outlier: 4.015A pdb=" N TRP 7 61 " --> pdb=" O LYS 7 57 " (cutoff:3.500A) Processing helix chain '7' and resid 156 through 162 removed outlier: 4.215A pdb=" N MET 7 162 " --> pdb=" O THR 7 158 " (cutoff:3.500A) Processing helix chain '7' and resid 163 through 178 Proline residue: 7 172 - end of helix Processing helix chain '8' and resid 7 through 21 removed outlier: 3.543A pdb=" N TYR 8 21 " --> pdb=" O HIS 8 17 " (cutoff:3.500A) Processing helix chain '8' and resid 67 through 85 removed outlier: 4.018A pdb=" N LEU 8 71 " --> pdb=" O LEU 8 67 " (cutoff:3.500A) Processing helix chain '8' and resid 105 through 117 Processing helix chain '8' and resid 129 through 132 Processing helix chain '8' and resid 163 through 177 Processing helix chain '8' and resid 185 through 192 Processing helix chain '8' and resid 199 through 210 removed outlier: 3.904A pdb=" N ASN 8 203 " --> pdb=" O ASN 8 199 " (cutoff:3.500A) Processing helix chain '10' and resid 91 through 104 Processing helix chain '10' and resid 134 through 139 Processing helix chain '10' and resid 174 through 180 removed outlier: 3.626A pdb=" N GLU10 179 " --> pdb=" O VAL10 176 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N LEU10 180 " --> pdb=" O ASP10 177 " (cutoff:3.500A) Processing helix chain '10' and resid 198 through 210 Processing sheet with id=AA1, first strand: chain '1' and resid 32 through 34 Processing sheet with id=AA2, first strand: chain '1' and resid 42 through 44 removed outlier: 7.018A pdb=" N ILE 1 63 " --> pdb=" O ARG 1 76 " (cutoff:3.500A) removed outlier: 4.758A pdb=" N ARG 1 76 " --> pdb=" O ILE 1 63 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N ALA 1 65 " --> pdb=" O LEU 1 74 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain '1' and resid 87 through 93 removed outlier: 6.886A pdb=" N VAL 1 100 " --> pdb=" O ASP 1 88 " (cutoff:3.500A) removed outlier: 4.669A pdb=" N MET 1 90 " --> pdb=" O ILE 1 98 " (cutoff:3.500A) removed outlier: 6.977A pdb=" N ILE 1 98 " --> pdb=" O MET 1 90 " (cutoff:3.500A) removed outlier: 5.406A pdb=" N LEU 1 92 " --> pdb=" O ASP 1 96 " (cutoff:3.500A) removed outlier: 7.440A pdb=" N ASP 1 96 " --> pdb=" O LEU 1 92 " (cutoff:3.500A) removed outlier: 6.603A pdb=" N MET 1 107 " --> pdb=" O GLU 1 120 " (cutoff:3.500A) removed outlier: 4.440A pdb=" N GLU 1 120 " --> pdb=" O MET 1 107 " (cutoff:3.500A) removed outlier: 6.518A pdb=" N SER 1 109 " --> pdb=" O ASN 1 118 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N GLY 1 116 " --> pdb=" O GLU 1 111 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain '1' and resid 128 through 135 removed outlier: 7.133A pdb=" N LEU 1 146 " --> pdb=" O GLN 1 129 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N LEU 1 131 " --> pdb=" O ALA 1 144 " (cutoff:3.500A) removed outlier: 7.205A pdb=" N ALA 1 144 " --> pdb=" O LEU 1 131 " (cutoff:3.500A) removed outlier: 5.108A pdb=" N LEU 1 133 " --> pdb=" O TYR 1 142 " (cutoff:3.500A) removed outlier: 7.351A pdb=" N TYR 1 142 " --> pdb=" O LEU 1 133 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N GLY 1 135 " --> pdb=" O VAL 1 140 " (cutoff:3.500A) removed outlier: 6.795A pdb=" N VAL 1 140 " --> pdb=" O GLY 1 135 " (cutoff:3.500A) removed outlier: 6.627A pdb=" N LEU 1 151 " --> pdb=" O VAL 1 164 " (cutoff:3.500A) removed outlier: 4.428A pdb=" N VAL 1 164 " --> pdb=" O LEU 1 151 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N LEU 1 153 " --> pdb=" O LYS 1 162 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain '1' and resid 174 through 181 removed outlier: 5.162A pdb=" N TYR 1 175 " --> pdb=" O VAL 1 191 " (cutoff:3.500A) removed outlier: 6.370A pdb=" N VAL 1 191 " --> pdb=" O TYR 1 175 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N MET 1 177 " --> pdb=" O LEU 1 189 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N TYR 1 181 " --> pdb=" O VAL 1 185 " (cutoff:3.500A) removed outlier: 4.410A pdb=" N VAL 1 185 " --> pdb=" O TYR 1 181 " (cutoff:3.500A) removed outlier: 7.055A pdb=" N ASN 1 203 " --> pdb=" O ILE 1 209 " (cutoff:3.500A) removed outlier: 7.199A pdb=" N ILE 1 209 " --> pdb=" O ASN 1 203 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain '1' and resid 228 through 230 Processing sheet with id=AA7, first strand: chain '1' and resid 275 through 277 removed outlier: 6.844A pdb=" N TYR 1 300 " --> pdb=" O ASN 1 315 " (cutoff:3.500A) removed outlier: 4.915A pdb=" N ASN 1 315 " --> pdb=" O TYR 1 300 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N LEU 1 302 " --> pdb=" O LEU 1 313 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain '1' and resid 322 through 326 Processing sheet with id=AA9, first strand: chain '1' and resid 402 through 411 removed outlier: 6.553A pdb=" N GLN 1 424 " --> pdb=" O GLU 1 403 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N LEU 1 405 " --> pdb=" O LEU 1 422 " (cutoff:3.500A) removed outlier: 6.751A pdb=" N LEU 1 422 " --> pdb=" O LEU 1 405 " (cutoff:3.500A) removed outlier: 4.534A pdb=" N ILE 1 407 " --> pdb=" O ARG 1 420 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N ARG 1 420 " --> pdb=" O ILE 1 407 " (cutoff:3.500A) removed outlier: 4.647A pdb=" N VAL 1 409 " --> pdb=" O GLY 1 418 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N GLY 1 418 " --> pdb=" O VAL 1 409 " (cutoff:3.500A) removed outlier: 6.661A pdb=" N LEU 1 430 " --> pdb=" O SER 1 444 " (cutoff:3.500A) removed outlier: 4.498A pdb=" N SER 1 444 " --> pdb=" O LEU 1 430 " (cutoff:3.500A) removed outlier: 6.764A pdb=" N PHE 1 432 " --> pdb=" O LEU 1 442 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain '1' and resid 452 through 458 removed outlier: 3.616A pdb=" N CYS 1 454 " --> pdb=" O VAL 1 539 " (cutoff:3.500A) removed outlier: 6.680A pdb=" N LEU 1 545 " --> pdb=" O LYS 1 558 " (cutoff:3.500A) removed outlier: 4.387A pdb=" N LYS 1 558 " --> pdb=" O LEU 1 545 " (cutoff:3.500A) removed outlier: 6.562A pdb=" N GLY 1 547 " --> pdb=" O LEU 1 556 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain '1' and resid 572 through 576 removed outlier: 6.454A pdb=" N GLN 1 586 " --> pdb=" O GLN 1 575 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain '1' and resid 623 through 632 removed outlier: 6.767A pdb=" N ILE 1 643 " --> pdb=" O LEU 1 624 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N SER 1 626 " --> pdb=" O LEU 1 641 " (cutoff:3.500A) removed outlier: 6.471A pdb=" N LEU 1 641 " --> pdb=" O SER 1 626 " (cutoff:3.500A) removed outlier: 4.670A pdb=" N LEU 1 628 " --> pdb=" O VAL 1 639 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N VAL 1 639 " --> pdb=" O LEU 1 628 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain '1' and resid 694 through 699 Processing sheet with id=AB5, first strand: chain '1' and resid 705 through 709 removed outlier: 5.661A pdb=" N ILE 1 707 " --> pdb=" O GLU 1 746 " (cutoff:3.500A) removed outlier: 6.298A pdb=" N GLU 1 746 " --> pdb=" O ILE 1 707 " (cutoff:3.500A) removed outlier: 5.569A pdb=" N PHE 1 756 " --> pdb=" O SER 1 747 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N HIS 1 771 " --> pdb=" O LEU 1 761 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain '1' and resid 723 through 727 removed outlier: 5.417A pdb=" N VAL 1 725 " --> pdb=" O LEU 1 732 " (cutoff:3.500A) removed outlier: 6.152A pdb=" N LEU 1 732 " --> pdb=" O VAL 1 725 " (cutoff:3.500A) removed outlier: 4.093A pdb=" N GLY 1 727 " --> pdb=" O SER 1 730 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain '1' and resid 779 through 786 removed outlier: 4.451A pdb=" N TRP 1 796 " --> pdb=" O PRO 1 781 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain '1' and resid 779 through 786 removed outlier: 4.451A pdb=" N TRP 1 796 " --> pdb=" O PRO 1 781 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain '1' and resid 821 through 822 Processing sheet with id=AC1, first strand: chain '1' and resid 860 through 864 Processing sheet with id=AC2, first strand: chain '3' and resid 138 through 139 removed outlier: 3.888A pdb=" N THR 3 138 " --> pdb=" O VAL 3 166 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain '7' and resid 84 through 89 removed outlier: 5.268A pdb=" N VAL 7 85 " --> pdb=" O GLY 7 49 " (cutoff:3.500A) removed outlier: 7.357A pdb=" N GLY 7 49 " --> pdb=" O VAL 7 85 " (cutoff:3.500A) removed outlier: 5.571A pdb=" N HIS 7 87 " --> pdb=" O ILE 7 47 " (cutoff:3.500A) removed outlier: 6.507A pdb=" N ILE 7 47 " --> pdb=" O HIS 7 87 " (cutoff:3.500A) removed outlier: 4.284A pdb=" N LEU 7 138 " --> pdb=" O GLU 7 48 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain '7' and resid 74 through 77 removed outlier: 4.047A pdb=" N ALA 7 120 " --> pdb=" O LEU 7 134 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain '8' and resid 4 through 6 removed outlier: 7.465A pdb=" N LYS 8 5 " --> pdb=" O PHE 8 54 " (cutoff:3.500A) No H-bonds generated for sheet with id=AC5 Processing sheet with id=AC6, first strand: chain '8' and resid 56 through 62 removed outlier: 3.902A pdb=" N ASN 8 27 " --> pdb=" O LEU 8 60 " (cutoff:3.500A) removed outlier: 6.639A pdb=" N VAL 8 26 " --> pdb=" O GLN 8 94 " (cutoff:3.500A) removed outlier: 4.532A pdb=" N GLN 8 94 " --> pdb=" O VAL 8 26 " (cutoff:3.500A) removed outlier: 6.718A pdb=" N GLY 8 28 " --> pdb=" O TYR 8 92 " (cutoff:3.500A) removed outlier: 4.701A pdb=" N TYR 8 92 " --> pdb=" O GLY 8 28 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N LEU 8 30 " --> pdb=" O ALA 8 90 " (cutoff:3.500A) removed outlier: 10.540A pdb=" N ALA 8 123 " --> pdb=" O VAL 8 88 " (cutoff:3.500A) removed outlier: 7.782A pdb=" N ALA 8 90 " --> pdb=" O ALA 8 123 " (cutoff:3.500A) removed outlier: 8.053A pdb=" N ILE 8 125 " --> pdb=" O ALA 8 90 " (cutoff:3.500A) removed outlier: 5.987A pdb=" N TYR 8 92 " --> pdb=" O ILE 8 125 " (cutoff:3.500A) removed outlier: 7.605A pdb=" N VAL 8 127 " --> pdb=" O TYR 8 92 " (cutoff:3.500A) removed outlier: 7.093A pdb=" N GLN 8 94 " --> pdb=" O VAL 8 127 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain '10' and resid 82 through 87 removed outlier: 3.501A pdb=" N SER10 84 " --> pdb=" O LEU10 75 " (cutoff:3.500A) removed outlier: 5.540A pdb=" N LYS10 70 " --> pdb=" O HIS10 58 " (cutoff:3.500A) removed outlier: 5.863A pdb=" N HIS10 58 " --> pdb=" O LYS10 70 " (cutoff:3.500A) removed outlier: 6.225A pdb=" N LEU10 55 " --> pdb=" O PRO10 113 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain '10' and resid 156 through 163 removed outlier: 3.515A pdb=" N VAL10 150 " --> pdb=" O GLN10 188 " (cutoff:3.500A) 848 hydrogen bonds defined for protein. 2409 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: 6.32 Time building geometry restraints manager: 5.84 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 2927 1.31 - 1.44: 4967 1.44 - 1.57: 10376 1.57 - 1.70: 13 1.70 - 1.83: 121 Bond restraints: 18404 Sorted by residual: bond pdb=" C11 PCW 3 303 " pdb=" O3 PCW 3 303 " ideal model delta sigma weight residual 1.326 1.420 -0.094 2.00e-02 2.50e+03 2.23e+01 bond pdb=" C11 PCW 6 202 " pdb=" O3 PCW 6 202 " ideal model delta sigma weight residual 1.326 1.420 -0.094 2.00e-02 2.50e+03 2.23e+01 bond pdb=" C11 PCW 3 302 " pdb=" O3 PCW 3 302 " ideal model delta sigma weight residual 1.326 1.420 -0.094 2.00e-02 2.50e+03 2.20e+01 bond pdb=" C11 PCW 3 301 " pdb=" O3 PCW 3 301 " ideal model delta sigma weight residual 1.326 1.420 -0.094 2.00e-02 2.50e+03 2.20e+01 bond pdb=" C11 PCW 11002 " pdb=" O3 PCW 11002 " ideal model delta sigma weight residual 1.326 1.419 -0.093 2.00e-02 2.50e+03 2.14e+01 ... (remaining 18399 not shown) Histogram of bond angle deviations from ideal: 0.00 - 5.05: 24858 5.05 - 10.11: 78 10.11 - 15.16: 16 15.16 - 20.21: 2 20.21 - 25.27: 1 Bond angle restraints: 24955 Sorted by residual: angle pdb=" CA PRO 3 83 " pdb=" N PRO 3 83 " pdb=" CD PRO 3 83 " ideal model delta sigma weight residual 112.00 97.73 14.27 1.40e+00 5.10e-01 1.04e+02 angle pdb=" C19 PCW 3 302 " pdb=" C20 PCW 3 302 " pdb=" C21 PCW 3 302 " ideal model delta sigma weight residual 127.82 153.09 -25.27 3.00e+00 1.11e-01 7.09e+01 angle pdb=" O PRO 4 76 " pdb=" C PRO 4 76 " pdb=" N LEU 4 77 " ideal model delta sigma weight residual 122.22 115.09 7.13 1.29e+00 6.01e-01 3.05e+01 angle pdb=" C18 PCW 3 301 " pdb=" C19 PCW 3 301 " pdb=" C20 PCW 3 301 " ideal model delta sigma weight residual 127.82 112.22 15.60 3.00e+00 1.11e-01 2.71e+01 angle pdb=" C18 PCW 3 302 " pdb=" C19 PCW 3 302 " pdb=" C20 PCW 3 302 " ideal model delta sigma weight residual 127.82 112.55 15.27 3.00e+00 1.11e-01 2.59e+01 ... (remaining 24950 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.12: 10639 35.12 - 70.23: 424 70.23 - 105.35: 38 105.35 - 140.47: 1 140.47 - 175.58: 7 Dihedral angle restraints: 11109 sinusoidal: 4534 harmonic: 6575 Sorted by residual: dihedral pdb=" N PCW 11002 " pdb=" C4 PCW 11002 " pdb=" C5 PCW 11002 " pdb=" O4P PCW 11002 " ideal model delta sinusoidal sigma weight residual -66.66 108.92 -175.58 1 3.00e+01 1.11e-03 2.13e+01 dihedral pdb=" N PCW 6 202 " pdb=" C4 PCW 6 202 " pdb=" C5 PCW 6 202 " pdb=" O4P PCW 6 202 " ideal model delta sinusoidal sigma weight residual 293.34 132.79 160.55 1 3.00e+01 1.11e-03 2.07e+01 dihedral pdb=" C2 PCW 3 303 " pdb=" C31 PCW 3 303 " pdb=" O2 PCW 3 303 " pdb=" C32 PCW 3 303 " ideal model delta sinusoidal sigma weight residual 175.43 16.62 158.81 1 3.00e+01 1.11e-03 2.06e+01 ... (remaining 11106 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.050: 2257 0.050 - 0.100: 459 0.100 - 0.150: 80 0.150 - 0.200: 3 0.200 - 0.250: 6 Chirality restraints: 2805 Sorted by residual: chirality pdb=" C2 PCW 11002 " pdb=" C1 PCW 11002 " pdb=" C3 PCW 11002 " pdb=" O2 PCW 11002 " both_signs ideal model delta sigma weight residual False -2.32 -2.57 0.25 2.00e-01 2.50e+01 1.56e+00 chirality pdb=" C2 PCW 3 303 " pdb=" C1 PCW 3 303 " pdb=" C3 PCW 3 303 " pdb=" O2 PCW 3 303 " both_signs ideal model delta sigma weight residual False -2.32 -2.55 0.23 2.00e-01 2.50e+01 1.27e+00 chirality pdb=" C2 PCW 3 301 " pdb=" C1 PCW 3 301 " pdb=" C3 PCW 3 301 " pdb=" O2 PCW 3 301 " both_signs ideal model delta sigma weight residual False -2.32 -2.55 0.22 2.00e-01 2.50e+01 1.24e+00 ... (remaining 2802 not shown) Planarity restraints: 3168 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA PRO 4 76 " 0.043 2.00e-02 2.50e+03 8.11e-02 6.58e+01 pdb=" C PRO 4 76 " -0.140 2.00e-02 2.50e+03 pdb=" O PRO 4 76 " 0.052 2.00e-02 2.50e+03 pdb=" N LEU 4 77 " 0.046 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA PRO 4 98 " 0.029 2.00e-02 2.50e+03 5.60e-02 3.13e+01 pdb=" C PRO 4 98 " -0.097 2.00e-02 2.50e+03 pdb=" O PRO 4 98 " 0.036 2.00e-02 2.50e+03 pdb=" N THR 4 99 " 0.032 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ASN 3 82 " -0.094 5.00e-02 4.00e+02 1.31e-01 2.76e+01 pdb=" N PRO 3 83 " 0.227 5.00e-02 4.00e+02 pdb=" CA PRO 3 83 " -0.064 5.00e-02 4.00e+02 pdb=" CD PRO 3 83 " -0.069 5.00e-02 4.00e+02 ... (remaining 3165 not shown) Histogram of nonbonded interaction distances: 2.18 - 2.73: 975 2.73 - 3.27: 18569 3.27 - 3.81: 30555 3.81 - 4.36: 34523 4.36 - 4.90: 59690 Nonbonded interactions: 144312 Sorted by model distance: nonbonded pdb=" OG SER10 140 " pdb=" OG SER10 143 " model vdw 2.184 3.040 nonbonded pdb=" O ALA 5 52 " pdb=" OG1 THR 5 56 " model vdw 2.195 3.040 nonbonded pdb=" O THR 3 137 " pdb=" OH TYR 6 110 " model vdw 2.198 3.040 nonbonded pdb=" OD1 ASP 5 82 " pdb=" NE2 HIS 8 62 " model vdw 2.205 3.120 nonbonded pdb=" OE2 GLU10 61 " pdb=" ND2 ASN10 67 " model vdw 2.221 3.120 ... (remaining 144307 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.370 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: 0.830 Check model and map are aligned: 0.140 Set scattering table: 0.190 Process input model: 43.170 Find NCS groups from input model: 0.220 Set up NCS constraints: 0.080 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:2.940 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 50.970 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8418 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 : 0.005 0.165 18413 Z= 0.231 Angle : 0.826 25.267 24980 Z= 0.383 Chirality : 0.043 0.250 2805 Planarity : 0.005 0.131 3164 Dihedral : 18.618 175.582 6855 Min Nonbonded Distance : 2.184 Molprobity Statistics. All-atom Clashscore : 12.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.21 % Favored : 94.79 % Rotamer: Outliers : 0.59 % Allowed : 28.32 % Favored : 71.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.03 (0.18), residues: 2228 helix: 1.19 (0.19), residues: 784 sheet: -0.32 (0.24), residues: 492 loop : -0.71 (0.20), residues: 952 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.055 0.002 TRP 2 158 HIS 0.003 0.001 HIS 2 187 PHE 0.016 0.001 PHE 2 230 TYR 0.021 0.001 TYR 1 912 ARG 0.008 0.000 ARG 7 119 Details of bonding type rmsd link_NAG-ASN : bond 0.00149 ( 4) link_NAG-ASN : angle 2.12032 ( 12) link_BETA1-4 : bond 0.00203 ( 3) link_BETA1-4 : angle 1.90366 ( 9) hydrogen bonds : bond 0.14717 ( 844) hydrogen bonds : angle 6.57104 ( 2409) SS BOND : bond 0.00555 ( 2) SS BOND : angle 2.22133 ( 4) covalent geometry : bond 0.00493 (18404) covalent geometry : angle 0.82416 (24955) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 123 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 112 time to evaluate : 2.048 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: 1 726 MET cc_start: 0.7853 (tpp) cc_final: 0.7587 (tpp) REVERT: 2 19 MET cc_start: 0.9416 (mmm) cc_final: 0.9194 (mmm) REVERT: 2 183 MET cc_start: 0.8860 (mtp) cc_final: 0.8467 (mtt) REVERT: 2 254 MET cc_start: 0.9200 (mtp) cc_final: 0.8815 (mmm) REVERT: 3 251 MET cc_start: 0.8701 (tpp) cc_final: 0.7833 (tmm) outliers start: 11 outliers final: 6 residues processed: 121 average time/residue: 0.2680 time to fit residues: 52.2915 Evaluate side-chains 98 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 92 time to evaluate : 1.955 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 535 MET Chi-restraints excluded: chain 1 residue 851 ILE Chi-restraints excluded: chain 2 residue 230 PHE Chi-restraints excluded: chain 8 residue 195 ASN Chi-restraints excluded: chain 8 residue 204 LYS Chi-restraints excluded: chain 10 residue 173 VAL Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 223 random chunks: chunk 188 optimal weight: 20.0000 chunk 169 optimal weight: 0.8980 chunk 93 optimal weight: 4.9990 chunk 57 optimal weight: 2.9990 chunk 114 optimal weight: 9.9990 chunk 90 optimal weight: 0.9980 chunk 174 optimal weight: 0.7980 chunk 67 optimal weight: 7.9990 chunk 106 optimal weight: 10.0000 chunk 130 optimal weight: 7.9990 chunk 202 optimal weight: 0.7980 overall best weight: 1.2982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 299 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 794 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3484 r_free = 0.3484 target = 0.051986 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 54)----------------| | r_work = 0.2914 r_free = 0.2914 target = 0.035182 restraints weight = 107917.426| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 48)----------------| | r_work = 0.2960 r_free = 0.2960 target = 0.036456 restraints weight = 49252.410| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.2989 r_free = 0.2989 target = 0.037252 restraints weight = 32034.474| |-----------------------------------------------------------------------------| r_work (final): 0.2941 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8539 moved from start: 0.0869 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 18413 Z= 0.131 Angle : 0.587 8.212 24980 Z= 0.299 Chirality : 0.041 0.189 2805 Planarity : 0.004 0.063 3164 Dihedral : 12.439 166.795 2771 Min Nonbonded Distance : 2.449 Molprobity Statistics. All-atom Clashscore : 9.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.22 % Favored : 95.78 % Rotamer: Outliers : 3.43 % Allowed : 25.21 % Favored : 71.36 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.41 (0.18), residues: 2228 helix: 1.71 (0.19), residues: 794 sheet: -0.27 (0.24), residues: 514 loop : -0.61 (0.21), residues: 920 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.001 TRP 2 158 HIS 0.003 0.001 HIS10 58 PHE 0.022 0.001 PHE 2 230 TYR 0.013 0.001 TYR 1 672 ARG 0.005 0.000 ARG 2 273 Details of bonding type rmsd link_NAG-ASN : bond 0.00184 ( 4) link_NAG-ASN : angle 1.89794 ( 12) link_BETA1-4 : bond 0.00230 ( 3) link_BETA1-4 : angle 1.63131 ( 9) hydrogen bonds : bond 0.03941 ( 844) hydrogen bonds : angle 5.06278 ( 2409) SS BOND : bond 0.00282 ( 2) SS BOND : angle 1.44870 ( 4) covalent geometry : bond 0.00293 (18404) covalent geometry : angle 0.58424 (24955) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 160 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 64 poor density : 96 time to evaluate : 2.083 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: 1 408 GLN cc_start: 0.9204 (OUTLIER) cc_final: 0.8813 (pt0) REVERT: 1 726 MET cc_start: 0.8593 (tpp) cc_final: 0.7841 (tpp) REVERT: 2 183 MET cc_start: 0.9149 (mtp) cc_final: 0.8782 (mtt) REVERT: 2 226 MET cc_start: 0.7866 (ppp) cc_final: 0.7493 (ppp) REVERT: 2 254 MET cc_start: 0.9412 (mtp) cc_final: 0.8977 (mmm) REVERT: 3 251 MET cc_start: 0.8983 (tpp) cc_final: 0.7829 (tmm) REVERT: 8 71 LEU cc_start: 0.9774 (OUTLIER) cc_final: 0.9495 (pp) outliers start: 64 outliers final: 30 residues processed: 153 average time/residue: 0.2579 time to fit residues: 66.1667 Evaluate side-chains 125 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 93 time to evaluate : 2.054 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 58 THR Chi-restraints excluded: chain 1 residue 93 HIS Chi-restraints excluded: chain 1 residue 145 VAL Chi-restraints excluded: chain 1 residue 197 VAL Chi-restraints excluded: chain 1 residue 322 VAL Chi-restraints excluded: chain 1 residue 331 THR Chi-restraints excluded: chain 1 residue 408 GLN Chi-restraints excluded: chain 1 residue 452 VAL Chi-restraints excluded: chain 1 residue 591 VAL Chi-restraints excluded: chain 1 residue 632 MET Chi-restraints excluded: chain 1 residue 740 LEU Chi-restraints excluded: chain 1 residue 782 VAL Chi-restraints excluded: chain 1 residue 851 ILE Chi-restraints excluded: chain 1 residue 857 THR Chi-restraints excluded: chain 1 residue 896 ILE Chi-restraints excluded: chain 1 residue 919 MET Chi-restraints excluded: chain 1 residue 963 VAL Chi-restraints excluded: chain 1 residue 976 THR Chi-restraints excluded: chain 2 residue 93 THR Chi-restraints excluded: chain 2 residue 121 THR Chi-restraints excluded: chain 2 residue 138 VAL Chi-restraints excluded: chain 3 residue 91 THR Chi-restraints excluded: chain 3 residue 107 LEU Chi-restraints excluded: chain 3 residue 176 VAL Chi-restraints excluded: chain 5 residue 10 VAL Chi-restraints excluded: chain 5 residue 12 ILE Chi-restraints excluded: chain 5 residue 60 ILE Chi-restraints excluded: chain 6 residue 56 LEU Chi-restraints excluded: chain 7 residue 95 VAL Chi-restraints excluded: chain 8 residue 71 LEU Chi-restraints excluded: chain 10 residue 112 ILE Chi-restraints excluded: chain 10 residue 173 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 223 random chunks: chunk 172 optimal weight: 5.9990 chunk 2 optimal weight: 0.0570 chunk 133 optimal weight: 5.9990 chunk 201 optimal weight: 7.9990 chunk 62 optimal weight: 4.9990 chunk 110 optimal weight: 6.9990 chunk 170 optimal weight: 4.9990 chunk 113 optimal weight: 2.9990 chunk 137 optimal weight: 6.9990 chunk 211 optimal weight: 0.7980 chunk 186 optimal weight: 9.9990 overall best weight: 2.7704 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 775 GLN ** 1 794 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 9 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3494 r_free = 0.3494 target = 0.051676 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 62)----------------| | r_work = 0.2925 r_free = 0.2925 target = 0.034812 restraints weight = 107678.296| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.2972 r_free = 0.2972 target = 0.036083 restraints weight = 49260.372| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3001 r_free = 0.3001 target = 0.036871 restraints weight = 32425.937| |-----------------------------------------------------------------------------| r_work (final): 0.2959 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8605 moved from start: 0.1214 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 18413 Z= 0.186 Angle : 0.591 8.061 24980 Z= 0.297 Chirality : 0.042 0.169 2805 Planarity : 0.004 0.054 3164 Dihedral : 11.793 163.626 2760 Min Nonbonded Distance : 2.450 Molprobity Statistics. All-atom Clashscore : 10.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.03 % Favored : 94.97 % Rotamer: Outliers : 4.34 % Allowed : 24.73 % Favored : 70.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.47 (0.18), residues: 2228 helix: 1.81 (0.19), residues: 807 sheet: -0.24 (0.24), residues: 513 loop : -0.68 (0.21), residues: 908 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP 2 158 HIS 0.004 0.001 HIS 5 27 PHE 0.010 0.001 PHE 2 230 TYR 0.014 0.001 TYR 1 943 ARG 0.004 0.000 ARG10 204 Details of bonding type rmsd link_NAG-ASN : bond 0.00290 ( 4) link_NAG-ASN : angle 2.03781 ( 12) link_BETA1-4 : bond 0.00203 ( 3) link_BETA1-4 : angle 1.69022 ( 9) hydrogen bonds : bond 0.03656 ( 844) hydrogen bonds : angle 4.84396 ( 2409) SS BOND : bond 0.00189 ( 2) SS BOND : angle 1.32173 ( 4) covalent geometry : bond 0.00415 (18404) covalent geometry : angle 0.58812 (24955) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 178 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 81 poor density : 97 time to evaluate : 2.478 Fit side-chains revert: symmetry clash REVERT: 1 61 ASN cc_start: 0.9242 (OUTLIER) cc_final: 0.8968 (m-40) REVERT: 1 408 GLN cc_start: 0.9210 (OUTLIER) cc_final: 0.8924 (pt0) REVERT: 1 540 THR cc_start: 0.9235 (OUTLIER) cc_final: 0.8842 (t) REVERT: 2 183 MET cc_start: 0.9110 (mtp) cc_final: 0.8780 (mtt) REVERT: 2 254 MET cc_start: 0.9435 (mtp) cc_final: 0.9012 (mmm) REVERT: 3 130 MET cc_start: 0.8958 (mmm) cc_final: 0.8533 (mmm) REVERT: 3 251 MET cc_start: 0.8931 (tpp) cc_final: 0.7848 (tmm) REVERT: 8 134 MET cc_start: 0.8615 (mmt) cc_final: 0.7346 (tpp) REVERT: 10 186 GLN cc_start: 0.7703 (tm-30) cc_final: 0.7246 (tm-30) outliers start: 81 outliers final: 46 residues processed: 170 average time/residue: 0.2502 time to fit residues: 70.4420 Evaluate side-chains 139 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 90 time to evaluate : 1.994 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 58 THR Chi-restraints excluded: chain 1 residue 61 ASN Chi-restraints excluded: chain 1 residue 93 HIS Chi-restraints excluded: chain 1 residue 97 VAL Chi-restraints excluded: chain 1 residue 107 MET Chi-restraints excluded: chain 1 residue 122 THR Chi-restraints excluded: chain 1 residue 145 VAL Chi-restraints excluded: chain 1 residue 197 VAL Chi-restraints excluded: chain 1 residue 229 VAL Chi-restraints excluded: chain 1 residue 276 VAL Chi-restraints excluded: chain 1 residue 322 VAL Chi-restraints excluded: chain 1 residue 331 THR Chi-restraints excluded: chain 1 residue 408 GLN Chi-restraints excluded: chain 1 residue 452 VAL Chi-restraints excluded: chain 1 residue 535 MET Chi-restraints excluded: chain 1 residue 540 THR Chi-restraints excluded: chain 1 residue 591 VAL Chi-restraints excluded: chain 1 residue 632 MET Chi-restraints excluded: chain 1 residue 662 LEU Chi-restraints excluded: chain 1 residue 740 LEU Chi-restraints excluded: chain 1 residue 759 ILE Chi-restraints excluded: chain 1 residue 782 VAL Chi-restraints excluded: chain 1 residue 851 ILE Chi-restraints excluded: chain 1 residue 857 THR Chi-restraints excluded: chain 1 residue 896 ILE Chi-restraints excluded: chain 1 residue 919 MET Chi-restraints excluded: chain 1 residue 963 VAL Chi-restraints excluded: chain 1 residue 976 THR Chi-restraints excluded: chain 1 residue 978 ILE Chi-restraints excluded: chain 1 residue 982 LEU Chi-restraints excluded: chain 2 residue 34 VAL Chi-restraints excluded: chain 2 residue 93 THR Chi-restraints excluded: chain 2 residue 121 THR Chi-restraints excluded: chain 2 residue 138 VAL Chi-restraints excluded: chain 3 residue 91 THR Chi-restraints excluded: chain 3 residue 107 LEU Chi-restraints excluded: chain 3 residue 176 VAL Chi-restraints excluded: chain 4 residue 48 LEU Chi-restraints excluded: chain 5 residue 10 VAL Chi-restraints excluded: chain 5 residue 60 ILE Chi-restraints excluded: chain 5 residue 84 LEU Chi-restraints excluded: chain 6 residue 15 SER Chi-restraints excluded: chain 6 residue 68 LEU Chi-restraints excluded: chain 6 residue 97 VAL Chi-restraints excluded: chain 7 residue 95 VAL Chi-restraints excluded: chain 10 residue 85 LEU Chi-restraints excluded: chain 10 residue 112 ILE Chi-restraints excluded: chain 10 residue 183 THR Chi-restraints excluded: chain 10 residue 191 THR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 223 random chunks: chunk 135 optimal weight: 6.9990 chunk 181 optimal weight: 8.9990 chunk 172 optimal weight: 4.9990 chunk 96 optimal weight: 0.9990 chunk 109 optimal weight: 9.9990 chunk 155 optimal weight: 9.9990 chunk 197 optimal weight: 20.0000 chunk 58 optimal weight: 6.9990 chunk 25 optimal weight: 5.9990 chunk 73 optimal weight: 4.9990 chunk 141 optimal weight: 10.0000 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 775 GLN ** 1 794 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 169 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3464 r_free = 0.3464 target = 0.051830 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 67)----------------| | r_work = 0.2861 r_free = 0.2861 target = 0.033911 restraints weight = 108664.567| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.2908 r_free = 0.2908 target = 0.035158 restraints weight = 51047.663| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.2937 r_free = 0.2937 target = 0.035944 restraints weight = 34018.225| |-----------------------------------------------------------------------------| r_work (final): 0.2896 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8679 moved from start: 0.1654 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.087 18413 Z= 0.291 Angle : 0.666 7.638 24980 Z= 0.335 Chirality : 0.043 0.162 2805 Planarity : 0.004 0.048 3164 Dihedral : 11.510 165.302 2759 Min Nonbonded Distance : 2.428 Molprobity Statistics. All-atom Clashscore : 11.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.43 % Favored : 94.57 % Rotamer: Outliers : 4.82 % Allowed : 25.21 % Favored : 69.97 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.33 (0.18), residues: 2228 helix: 1.76 (0.18), residues: 807 sheet: -0.42 (0.24), residues: 501 loop : -0.75 (0.21), residues: 920 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP 1 187 HIS 0.018 0.001 HIS 8 85 PHE 0.024 0.001 PHE 2 230 TYR 0.023 0.002 TYR 1 943 ARG 0.003 0.000 ARG 1 685 Details of bonding type rmsd link_NAG-ASN : bond 0.00518 ( 4) link_NAG-ASN : angle 2.24931 ( 12) link_BETA1-4 : bond 0.00174 ( 3) link_BETA1-4 : angle 1.86677 ( 9) hydrogen bonds : bond 0.03792 ( 844) hydrogen bonds : angle 4.98784 ( 2409) SS BOND : bond 0.00245 ( 2) SS BOND : angle 1.39601 ( 4) covalent geometry : bond 0.00640 (18404) covalent geometry : angle 0.66377 (24955) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 181 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 90 poor density : 91 time to evaluate : 2.259 Fit side-chains revert: symmetry clash REVERT: 1 61 ASN cc_start: 0.9305 (OUTLIER) cc_final: 0.8956 (m-40) REVERT: 1 408 GLN cc_start: 0.9216 (OUTLIER) cc_final: 0.8865 (pt0) REVERT: 1 640 LEU cc_start: 0.9477 (OUTLIER) cc_final: 0.9241 (tp) REVERT: 1 726 MET cc_start: 0.8524 (tpp) cc_final: 0.7920 (tpp) REVERT: 2 183 MET cc_start: 0.9172 (mtp) cc_final: 0.8856 (mtt) REVERT: 2 254 MET cc_start: 0.9455 (mtp) cc_final: 0.8868 (mmm) REVERT: 3 130 MET cc_start: 0.8956 (mmm) cc_final: 0.8544 (mmm) REVERT: 3 251 MET cc_start: 0.8988 (tpp) cc_final: 0.7878 (tmm) REVERT: 5 70 MET cc_start: 0.9197 (mtp) cc_final: 0.8562 (mpp) REVERT: 7 122 TYR cc_start: 0.8223 (t80) cc_final: 0.7987 (t80) REVERT: 8 16 LEU cc_start: 0.9180 (OUTLIER) cc_final: 0.8687 (mm) REVERT: 10 186 GLN cc_start: 0.7735 (tm-30) cc_final: 0.7197 (tm-30) outliers start: 90 outliers final: 60 residues processed: 175 average time/residue: 0.2478 time to fit residues: 72.5571 Evaluate side-chains 155 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 64 poor density : 91 time to evaluate : 2.079 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 30 PHE Chi-restraints excluded: chain 1 residue 58 THR Chi-restraints excluded: chain 1 residue 61 ASN Chi-restraints excluded: chain 1 residue 93 HIS Chi-restraints excluded: chain 1 residue 97 VAL Chi-restraints excluded: chain 1 residue 100 VAL Chi-restraints excluded: chain 1 residue 122 THR Chi-restraints excluded: chain 1 residue 145 VAL Chi-restraints excluded: chain 1 residue 146 LEU Chi-restraints excluded: chain 1 residue 197 VAL Chi-restraints excluded: chain 1 residue 229 VAL Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 276 VAL Chi-restraints excluded: chain 1 residue 322 VAL Chi-restraints excluded: chain 1 residue 331 THR Chi-restraints excluded: chain 1 residue 408 GLN Chi-restraints excluded: chain 1 residue 452 VAL Chi-restraints excluded: chain 1 residue 535 MET Chi-restraints excluded: chain 1 residue 588 THR Chi-restraints excluded: chain 1 residue 591 VAL Chi-restraints excluded: chain 1 residue 614 VAL Chi-restraints excluded: chain 1 residue 632 MET Chi-restraints excluded: chain 1 residue 640 LEU Chi-restraints excluded: chain 1 residue 662 LEU Chi-restraints excluded: chain 1 residue 740 LEU Chi-restraints excluded: chain 1 residue 759 ILE Chi-restraints excluded: chain 1 residue 775 GLN Chi-restraints excluded: chain 1 residue 782 VAL Chi-restraints excluded: chain 1 residue 791 VAL Chi-restraints excluded: chain 1 residue 851 ILE Chi-restraints excluded: chain 1 residue 857 THR Chi-restraints excluded: chain 1 residue 896 ILE Chi-restraints excluded: chain 1 residue 912 TYR Chi-restraints excluded: chain 1 residue 916 VAL Chi-restraints excluded: chain 1 residue 919 MET Chi-restraints excluded: chain 1 residue 942 ILE Chi-restraints excluded: chain 1 residue 963 VAL Chi-restraints excluded: chain 1 residue 966 SER Chi-restraints excluded: chain 1 residue 976 THR Chi-restraints excluded: chain 1 residue 978 ILE Chi-restraints excluded: chain 1 residue 982 LEU Chi-restraints excluded: chain 2 residue 34 VAL Chi-restraints excluded: chain 2 residue 93 THR Chi-restraints excluded: chain 2 residue 121 THR Chi-restraints excluded: chain 2 residue 138 VAL Chi-restraints excluded: chain 2 residue 290 GLU Chi-restraints excluded: chain 3 residue 91 THR Chi-restraints excluded: chain 3 residue 107 LEU Chi-restraints excluded: chain 3 residue 176 VAL Chi-restraints excluded: chain 4 residue 48 LEU Chi-restraints excluded: chain 5 residue 10 VAL Chi-restraints excluded: chain 5 residue 60 ILE Chi-restraints excluded: chain 6 residue 15 SER Chi-restraints excluded: chain 6 residue 31 THR Chi-restraints excluded: chain 6 residue 56 LEU Chi-restraints excluded: chain 6 residue 67 ILE Chi-restraints excluded: chain 6 residue 68 LEU Chi-restraints excluded: chain 6 residue 97 VAL Chi-restraints excluded: chain 7 residue 83 SER Chi-restraints excluded: chain 7 residue 95 VAL Chi-restraints excluded: chain 8 residue 16 LEU Chi-restraints excluded: chain 10 residue 112 ILE Chi-restraints excluded: chain 10 residue 183 THR Chi-restraints excluded: chain 10 residue 191 THR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 223 random chunks: chunk 190 optimal weight: 10.0000 chunk 217 optimal weight: 3.9990 chunk 177 optimal weight: 3.9990 chunk 57 optimal weight: 1.9990 chunk 84 optimal weight: 0.5980 chunk 155 optimal weight: 7.9990 chunk 55 optimal weight: 20.0000 chunk 159 optimal weight: 9.9990 chunk 79 optimal weight: 2.9990 chunk 203 optimal weight: 20.0000 chunk 180 optimal weight: 2.9990 overall best weight: 2.5188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1 775 GLN ** 1 794 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 169 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3483 r_free = 0.3483 target = 0.051180 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.2907 r_free = 0.2907 target = 0.034285 restraints weight = 108715.965| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.2955 r_free = 0.2955 target = 0.035543 restraints weight = 49340.416| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 53)----------------| | r_work = 0.2984 r_free = 0.2984 target = 0.036319 restraints weight = 32493.598| |-----------------------------------------------------------------------------| r_work (final): 0.2944 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8626 moved from start: 0.1671 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 18413 Z= 0.173 Angle : 0.595 9.248 24980 Z= 0.297 Chirality : 0.042 0.156 2805 Planarity : 0.004 0.050 3164 Dihedral : 11.118 166.646 2759 Min Nonbonded Distance : 2.431 Molprobity Statistics. All-atom Clashscore : 10.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.76 % Favored : 95.24 % Rotamer: Outliers : 4.18 % Allowed : 26.02 % Favored : 69.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.48 (0.18), residues: 2228 helix: 1.86 (0.18), residues: 812 sheet: -0.35 (0.24), residues: 501 loop : -0.64 (0.21), residues: 915 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP 1 187 HIS 0.004 0.001 HIS 8 62 PHE 0.018 0.001 PHE 2 230 TYR 0.015 0.001 TYR 1 943 ARG 0.003 0.000 ARG10 204 Details of bonding type rmsd link_NAG-ASN : bond 0.00226 ( 4) link_NAG-ASN : angle 2.09888 ( 12) link_BETA1-4 : bond 0.00193 ( 3) link_BETA1-4 : angle 1.85813 ( 9) hydrogen bonds : bond 0.03497 ( 844) hydrogen bonds : angle 4.79285 ( 2409) SS BOND : bond 0.00195 ( 2) SS BOND : angle 1.21531 ( 4) covalent geometry : bond 0.00387 (18404) covalent geometry : angle 0.59265 (24955) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 172 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 78 poor density : 94 time to evaluate : 2.009 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: 1 61 ASN cc_start: 0.9229 (OUTLIER) cc_final: 0.8922 (m-40) REVERT: 1 408 GLN cc_start: 0.9206 (OUTLIER) cc_final: 0.8857 (pt0) REVERT: 1 640 LEU cc_start: 0.9455 (OUTLIER) cc_final: 0.9240 (tp) REVERT: 1 726 MET cc_start: 0.8489 (tpp) cc_final: 0.7846 (tpp) REVERT: 2 15 MET cc_start: 0.9054 (mpp) cc_final: 0.8844 (mpp) REVERT: 2 158 TRP cc_start: 0.8730 (OUTLIER) cc_final: 0.8475 (m-10) REVERT: 2 183 MET cc_start: 0.9140 (mtp) cc_final: 0.8820 (mtt) REVERT: 2 254 MET cc_start: 0.9460 (mtp) cc_final: 0.8863 (mmm) REVERT: 3 130 MET cc_start: 0.8936 (mmm) cc_final: 0.8352 (mmm) REVERT: 3 251 MET cc_start: 0.8965 (tpp) cc_final: 0.7898 (tmm) REVERT: 5 70 MET cc_start: 0.9170 (mtp) cc_final: 0.8527 (mpp) REVERT: 7 122 TYR cc_start: 0.8182 (t80) cc_final: 0.7941 (t80) REVERT: 7 162 MET cc_start: 0.8110 (pmm) cc_final: 0.7817 (pmm) REVERT: 8 16 LEU cc_start: 0.9159 (OUTLIER) cc_final: 0.8658 (mm) REVERT: 8 134 MET cc_start: 0.8704 (OUTLIER) cc_final: 0.7369 (tpp) REVERT: 10 186 GLN cc_start: 0.7809 (tm-30) cc_final: 0.7239 (tm-30) REVERT: 10 204 ARG cc_start: 0.9214 (OUTLIER) cc_final: 0.8836 (mtm110) outliers start: 78 outliers final: 52 residues processed: 164 average time/residue: 0.2418 time to fit residues: 65.7048 Evaluate side-chains 150 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 59 poor density : 91 time to evaluate : 1.979 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 30 PHE Chi-restraints excluded: chain 1 residue 58 THR Chi-restraints excluded: chain 1 residue 61 ASN Chi-restraints excluded: chain 1 residue 78 VAL Chi-restraints excluded: chain 1 residue 93 HIS Chi-restraints excluded: chain 1 residue 97 VAL Chi-restraints excluded: chain 1 residue 100 VAL Chi-restraints excluded: chain 1 residue 145 VAL Chi-restraints excluded: chain 1 residue 197 VAL Chi-restraints excluded: chain 1 residue 229 VAL Chi-restraints excluded: chain 1 residue 276 VAL Chi-restraints excluded: chain 1 residue 322 VAL Chi-restraints excluded: chain 1 residue 331 THR Chi-restraints excluded: chain 1 residue 408 GLN Chi-restraints excluded: chain 1 residue 452 VAL Chi-restraints excluded: chain 1 residue 535 MET Chi-restraints excluded: chain 1 residue 588 THR Chi-restraints excluded: chain 1 residue 591 VAL Chi-restraints excluded: chain 1 residue 614 VAL Chi-restraints excluded: chain 1 residue 632 MET Chi-restraints excluded: chain 1 residue 640 LEU Chi-restraints excluded: chain 1 residue 662 LEU Chi-restraints excluded: chain 1 residue 725 VAL Chi-restraints excluded: chain 1 residue 740 LEU Chi-restraints excluded: chain 1 residue 759 ILE Chi-restraints excluded: chain 1 residue 782 VAL Chi-restraints excluded: chain 1 residue 851 ILE Chi-restraints excluded: chain 1 residue 857 THR Chi-restraints excluded: chain 1 residue 896 ILE Chi-restraints excluded: chain 1 residue 912 TYR Chi-restraints excluded: chain 1 residue 919 MET Chi-restraints excluded: chain 1 residue 963 VAL Chi-restraints excluded: chain 1 residue 965 ILE Chi-restraints excluded: chain 1 residue 976 THR Chi-restraints excluded: chain 1 residue 978 ILE Chi-restraints excluded: chain 1 residue 982 LEU Chi-restraints excluded: chain 2 residue 93 THR Chi-restraints excluded: chain 2 residue 121 THR Chi-restraints excluded: chain 2 residue 138 VAL Chi-restraints excluded: chain 2 residue 158 TRP Chi-restraints excluded: chain 2 residue 219 LEU Chi-restraints excluded: chain 2 residue 290 GLU Chi-restraints excluded: chain 3 residue 91 THR Chi-restraints excluded: chain 3 residue 107 LEU Chi-restraints excluded: chain 3 residue 176 VAL Chi-restraints excluded: chain 4 residue 48 LEU Chi-restraints excluded: chain 5 residue 10 VAL Chi-restraints excluded: chain 5 residue 60 ILE Chi-restraints excluded: chain 5 residue 84 LEU Chi-restraints excluded: chain 6 residue 15 SER Chi-restraints excluded: chain 6 residue 67 ILE Chi-restraints excluded: chain 6 residue 68 LEU Chi-restraints excluded: chain 6 residue 97 VAL Chi-restraints excluded: chain 7 residue 95 VAL Chi-restraints excluded: chain 7 residue 112 ILE Chi-restraints excluded: chain 8 residue 16 LEU Chi-restraints excluded: chain 8 residue 134 MET Chi-restraints excluded: chain 10 residue 112 ILE Chi-restraints excluded: chain 10 residue 204 ARG Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 223 random chunks: chunk 116 optimal weight: 1.9990 chunk 48 optimal weight: 1.9990 chunk 109 optimal weight: 9.9990 chunk 176 optimal weight: 7.9990 chunk 81 optimal weight: 0.8980 chunk 111 optimal weight: 6.9990 chunk 132 optimal weight: 5.9990 chunk 221 optimal weight: 6.9990 chunk 192 optimal weight: 4.9990 chunk 89 optimal weight: 6.9990 chunk 136 optimal weight: 4.9990 overall best weight: 2.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 26 GLN ** 1 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 794 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3478 r_free = 0.3478 target = 0.052248 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.2885 r_free = 0.2885 target = 0.034442 restraints weight = 109103.187| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 55)----------------| | r_work = 0.2932 r_free = 0.2932 target = 0.035715 restraints weight = 50388.453| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.2962 r_free = 0.2962 target = 0.036516 restraints weight = 33312.975| |-----------------------------------------------------------------------------| r_work (final): 0.2920 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8654 moved from start: 0.1840 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 18413 Z= 0.196 Angle : 0.601 11.139 24980 Z= 0.299 Chirality : 0.041 0.157 2805 Planarity : 0.004 0.051 3164 Dihedral : 10.774 168.557 2759 Min Nonbonded Distance : 2.432 Molprobity Statistics. All-atom Clashscore : 10.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.25 % Favored : 94.75 % Rotamer: Outliers : 5.14 % Allowed : 25.59 % Favored : 69.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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 (0.18), residues: 2228 helix: 1.89 (0.19), residues: 812 sheet: -0.38 (0.24), residues: 500 loop : -0.63 (0.21), residues: 916 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP 1 187 HIS 0.004 0.001 HIS 1 580 PHE 0.019 0.001 PHE 2 230 TYR 0.016 0.001 TYR 1 943 ARG 0.002 0.000 ARG 6 73 Details of bonding type rmsd link_NAG-ASN : bond 0.00281 ( 4) link_NAG-ASN : angle 2.17216 ( 12) link_BETA1-4 : bond 0.00093 ( 3) link_BETA1-4 : angle 1.93240 ( 9) hydrogen bonds : bond 0.03455 ( 844) hydrogen bonds : angle 4.74421 ( 2409) SS BOND : bond 0.00207 ( 2) SS BOND : angle 1.24197 ( 4) covalent geometry : bond 0.00436 (18404) covalent geometry : angle 0.59788 (24955) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 190 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 96 poor density : 94 time to evaluate : 2.010 Fit side-chains revert: symmetry clash REVERT: 1 61 ASN cc_start: 0.9250 (OUTLIER) cc_final: 0.8945 (m-40) REVERT: 1 293 LEU cc_start: 0.9852 (OUTLIER) cc_final: 0.9636 (tt) REVERT: 1 408 GLN cc_start: 0.9203 (OUTLIER) cc_final: 0.8898 (pt0) REVERT: 1 640 LEU cc_start: 0.9449 (OUTLIER) cc_final: 0.9238 (tp) REVERT: 1 726 MET cc_start: 0.8556 (tpp) cc_final: 0.7952 (tpp) REVERT: 2 15 MET cc_start: 0.9022 (mpp) cc_final: 0.8791 (mpp) REVERT: 2 158 TRP cc_start: 0.8767 (OUTLIER) cc_final: 0.8484 (m-10) REVERT: 2 183 MET cc_start: 0.9155 (mtp) cc_final: 0.8851 (mtt) REVERT: 2 254 MET cc_start: 0.9467 (mtp) cc_final: 0.8870 (mmm) REVERT: 3 130 MET cc_start: 0.8941 (mmm) cc_final: 0.8256 (mmm) REVERT: 3 251 MET cc_start: 0.9010 (tpp) cc_final: 0.7871 (tmm) REVERT: 5 31 MET cc_start: 0.8484 (tpp) cc_final: 0.8277 (tpp) REVERT: 8 16 LEU cc_start: 0.9207 (OUTLIER) cc_final: 0.8713 (mm) REVERT: 8 134 MET cc_start: 0.8699 (OUTLIER) cc_final: 0.7249 (tpp) REVERT: 10 186 GLN cc_start: 0.7800 (tm-30) cc_final: 0.7232 (tm-30) outliers start: 96 outliers final: 67 residues processed: 183 average time/residue: 0.2457 time to fit residues: 73.6997 Evaluate side-chains 163 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 74 poor density : 89 time to evaluate : 2.006 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 30 PHE Chi-restraints excluded: chain 1 residue 56 VAL Chi-restraints excluded: chain 1 residue 58 THR Chi-restraints excluded: chain 1 residue 61 ASN Chi-restraints excluded: chain 1 residue 78 VAL Chi-restraints excluded: chain 1 residue 93 HIS Chi-restraints excluded: chain 1 residue 97 VAL Chi-restraints excluded: chain 1 residue 100 VAL Chi-restraints excluded: chain 1 residue 145 VAL Chi-restraints excluded: chain 1 residue 197 VAL Chi-restraints excluded: chain 1 residue 229 VAL Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 276 VAL Chi-restraints excluded: chain 1 residue 293 LEU Chi-restraints excluded: chain 1 residue 322 VAL Chi-restraints excluded: chain 1 residue 331 THR Chi-restraints excluded: chain 1 residue 408 GLN Chi-restraints excluded: chain 1 residue 452 VAL Chi-restraints excluded: chain 1 residue 535 MET Chi-restraints excluded: chain 1 residue 588 THR Chi-restraints excluded: chain 1 residue 591 VAL Chi-restraints excluded: chain 1 residue 614 VAL Chi-restraints excluded: chain 1 residue 632 MET Chi-restraints excluded: chain 1 residue 640 LEU Chi-restraints excluded: chain 1 residue 662 LEU Chi-restraints excluded: chain 1 residue 725 VAL Chi-restraints excluded: chain 1 residue 740 LEU Chi-restraints excluded: chain 1 residue 759 ILE Chi-restraints excluded: chain 1 residue 782 VAL Chi-restraints excluded: chain 1 residue 784 ILE Chi-restraints excluded: chain 1 residue 791 VAL Chi-restraints excluded: chain 1 residue 851 ILE Chi-restraints excluded: chain 1 residue 857 THR Chi-restraints excluded: chain 1 residue 896 ILE Chi-restraints excluded: chain 1 residue 912 TYR Chi-restraints excluded: chain 1 residue 916 VAL Chi-restraints excluded: chain 1 residue 919 MET Chi-restraints excluded: chain 1 residue 963 VAL Chi-restraints excluded: chain 1 residue 965 ILE Chi-restraints excluded: chain 1 residue 966 SER Chi-restraints excluded: chain 1 residue 976 THR Chi-restraints excluded: chain 1 residue 978 ILE Chi-restraints excluded: chain 1 residue 982 LEU Chi-restraints excluded: chain 2 residue 93 THR Chi-restraints excluded: chain 2 residue 121 THR Chi-restraints excluded: chain 2 residue 138 VAL Chi-restraints excluded: chain 2 residue 158 TRP Chi-restraints excluded: chain 2 residue 219 LEU Chi-restraints excluded: chain 2 residue 290 GLU Chi-restraints excluded: chain 3 residue 91 THR Chi-restraints excluded: chain 3 residue 107 LEU Chi-restraints excluded: chain 3 residue 176 VAL Chi-restraints excluded: chain 4 residue 48 LEU Chi-restraints excluded: chain 4 residue 162 SER Chi-restraints excluded: chain 5 residue 10 VAL Chi-restraints excluded: chain 5 residue 60 ILE Chi-restraints excluded: chain 5 residue 84 LEU Chi-restraints excluded: chain 6 residue 15 SER Chi-restraints excluded: chain 6 residue 29 CYS Chi-restraints excluded: chain 6 residue 34 SER Chi-restraints excluded: chain 6 residue 36 LEU Chi-restraints excluded: chain 6 residue 56 LEU Chi-restraints excluded: chain 6 residue 67 ILE Chi-restraints excluded: chain 7 residue 83 SER Chi-restraints excluded: chain 7 residue 95 VAL Chi-restraints excluded: chain 7 residue 112 ILE Chi-restraints excluded: chain 8 residue 16 LEU Chi-restraints excluded: chain 8 residue 124 LEU Chi-restraints excluded: chain 8 residue 134 MET Chi-restraints excluded: chain 10 residue 112 ILE Chi-restraints excluded: chain 10 residue 152 VAL Chi-restraints excluded: chain 10 residue 183 THR Chi-restraints excluded: chain 10 residue 187 LEU Chi-restraints excluded: chain 10 residue 191 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 223 random chunks: chunk 14 optimal weight: 6.9990 chunk 73 optimal weight: 0.3980 chunk 65 optimal weight: 0.0060 chunk 102 optimal weight: 10.0000 chunk 78 optimal weight: 4.9990 chunk 1 optimal weight: 2.9990 chunk 25 optimal weight: 1.9990 chunk 208 optimal weight: 6.9990 chunk 187 optimal weight: 0.9980 chunk 49 optimal weight: 3.9990 chunk 86 optimal weight: 0.7980 overall best weight: 0.8398 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 397 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 794 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3505 r_free = 0.3505 target = 0.051830 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 55)----------------| | r_work = 0.2945 r_free = 0.2945 target = 0.035055 restraints weight = 107341.973| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 53)----------------| | r_work = 0.2992 r_free = 0.2992 target = 0.036355 restraints weight = 47499.269| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.3023 r_free = 0.3023 target = 0.037175 restraints weight = 30822.485| |-----------------------------------------------------------------------------| r_work (final): 0.2982 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8584 moved from start: 0.1876 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.073 18413 Z= 0.110 Angle : 0.585 9.964 24980 Z= 0.291 Chirality : 0.041 0.154 2805 Planarity : 0.003 0.053 3164 Dihedral : 10.408 169.878 2759 Min Nonbonded Distance : 2.436 Molprobity Statistics. All-atom Clashscore : 9.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.80 % Favored : 95.20 % Rotamer: Outliers : 3.53 % Allowed : 26.77 % Favored : 69.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.61 (0.19), residues: 2228 helix: 1.83 (0.19), residues: 820 sheet: -0.11 (0.24), residues: 484 loop : -0.54 (0.21), residues: 924 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP 2 53 HIS 0.004 0.001 HIS 1 580 PHE 0.020 0.001 PHE 2 230 TYR 0.012 0.001 TYR 1 672 ARG 0.008 0.000 ARG10 204 Details of bonding type rmsd link_NAG-ASN : bond 0.00122 ( 4) link_NAG-ASN : angle 2.01805 ( 12) link_BETA1-4 : bond 0.00400 ( 3) link_BETA1-4 : angle 1.89338 ( 9) hydrogen bonds : bond 0.03317 ( 844) hydrogen bonds : angle 4.58417 ( 2409) SS BOND : bond 0.00191 ( 2) SS BOND : angle 1.12769 ( 4) covalent geometry : bond 0.00249 (18404) covalent geometry : angle 0.58218 (24955) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 162 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 66 poor density : 96 time to evaluate : 1.980 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 61 ASN cc_start: 0.9090 (OUTLIER) cc_final: 0.8887 (m-40) REVERT: 1 293 LEU cc_start: 0.9839 (OUTLIER) cc_final: 0.9614 (tt) REVERT: 1 408 GLN cc_start: 0.9174 (OUTLIER) cc_final: 0.8921 (pt0) REVERT: 1 567 ASP cc_start: 0.8494 (OUTLIER) cc_final: 0.8269 (t0) REVERT: 1 726 MET cc_start: 0.8530 (tpp) cc_final: 0.7925 (tpp) REVERT: 2 15 MET cc_start: 0.8978 (mpp) cc_final: 0.8719 (mpp) REVERT: 2 158 TRP cc_start: 0.8725 (OUTLIER) cc_final: 0.8519 (m-10) REVERT: 2 183 MET cc_start: 0.9105 (mtp) cc_final: 0.8870 (mtm) REVERT: 2 254 MET cc_start: 0.9459 (mtp) cc_final: 0.8850 (mmm) REVERT: 3 130 MET cc_start: 0.8928 (mmm) cc_final: 0.8298 (mmm) REVERT: 3 251 MET cc_start: 0.8932 (tpp) cc_final: 0.7790 (tmm) REVERT: 5 31 MET cc_start: 0.8555 (tpp) cc_final: 0.8315 (tpp) REVERT: 7 122 TYR cc_start: 0.8159 (t80) cc_final: 0.7953 (t80) REVERT: 7 162 MET cc_start: 0.8137 (pmm) cc_final: 0.7620 (pmm) REVERT: 8 16 LEU cc_start: 0.9161 (OUTLIER) cc_final: 0.8643 (mm) REVERT: 8 134 MET cc_start: 0.8648 (OUTLIER) cc_final: 0.7307 (tpp) REVERT: 10 186 GLN cc_start: 0.7815 (tm-30) cc_final: 0.7231 (tm-30) outliers start: 66 outliers final: 41 residues processed: 153 average time/residue: 0.2435 time to fit residues: 62.5162 Evaluate side-chains 140 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 92 time to evaluate : 2.095 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 61 ASN Chi-restraints excluded: chain 1 residue 78 VAL Chi-restraints excluded: chain 1 residue 93 HIS Chi-restraints excluded: chain 1 residue 145 VAL Chi-restraints excluded: chain 1 residue 197 VAL Chi-restraints excluded: chain 1 residue 229 VAL Chi-restraints excluded: chain 1 residue 276 VAL Chi-restraints excluded: chain 1 residue 293 LEU Chi-restraints excluded: chain 1 residue 295 LEU Chi-restraints excluded: chain 1 residue 408 GLN Chi-restraints excluded: chain 1 residue 422 LEU Chi-restraints excluded: chain 1 residue 436 LEU Chi-restraints excluded: chain 1 residue 535 MET Chi-restraints excluded: chain 1 residue 567 ASP Chi-restraints excluded: chain 1 residue 588 THR Chi-restraints excluded: chain 1 residue 591 VAL Chi-restraints excluded: chain 1 residue 614 VAL Chi-restraints excluded: chain 1 residue 632 MET Chi-restraints excluded: chain 1 residue 662 LEU Chi-restraints excluded: chain 1 residue 740 LEU Chi-restraints excluded: chain 1 residue 782 VAL Chi-restraints excluded: chain 1 residue 851 ILE Chi-restraints excluded: chain 1 residue 857 THR Chi-restraints excluded: chain 1 residue 896 ILE Chi-restraints excluded: chain 1 residue 912 TYR Chi-restraints excluded: chain 1 residue 963 VAL Chi-restraints excluded: chain 1 residue 972 LEU Chi-restraints excluded: chain 1 residue 982 LEU Chi-restraints excluded: chain 2 residue 138 VAL Chi-restraints excluded: chain 2 residue 143 GLU Chi-restraints excluded: chain 2 residue 158 TRP Chi-restraints excluded: chain 2 residue 184 THR Chi-restraints excluded: chain 2 residue 219 LEU Chi-restraints excluded: chain 2 residue 290 GLU Chi-restraints excluded: chain 3 residue 107 LEU Chi-restraints excluded: chain 3 residue 176 VAL Chi-restraints excluded: chain 4 residue 48 LEU Chi-restraints excluded: chain 4 residue 172 GLU Chi-restraints excluded: chain 5 residue 10 VAL Chi-restraints excluded: chain 5 residue 84 LEU Chi-restraints excluded: chain 6 residue 15 SER Chi-restraints excluded: chain 6 residue 67 ILE Chi-restraints excluded: chain 6 residue 97 VAL Chi-restraints excluded: chain 7 residue 95 VAL Chi-restraints excluded: chain 8 residue 16 LEU Chi-restraints excluded: chain 8 residue 124 LEU Chi-restraints excluded: chain 8 residue 134 MET Chi-restraints excluded: chain 10 residue 112 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 223 random chunks: chunk 159 optimal weight: 8.9990 chunk 102 optimal weight: 9.9990 chunk 19 optimal weight: 8.9990 chunk 139 optimal weight: 8.9990 chunk 20 optimal weight: 20.0000 chunk 130 optimal weight: 9.9990 chunk 222 optimal weight: 4.9990 chunk 21 optimal weight: 1.9990 chunk 98 optimal weight: 7.9990 chunk 116 optimal weight: 10.0000 chunk 51 optimal weight: 5.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 299 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 397 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 794 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 169 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 2 269 GLN ** 3 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3445 r_free = 0.3445 target = 0.050926 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 70)----------------| | r_work = 0.2846 r_free = 0.2846 target = 0.033439 restraints weight = 109734.924| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 46)----------------| | r_work = 0.2893 r_free = 0.2893 target = 0.034659 restraints weight = 51205.134| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 45)----------------| | r_work = 0.2923 r_free = 0.2923 target = 0.035430 restraints weight = 34014.185| |-----------------------------------------------------------------------------| r_work (final): 0.2882 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8695 moved from start: 0.2169 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.008 0.103 18413 Z= 0.349 Angle : 0.721 12.147 24980 Z= 0.358 Chirality : 0.044 0.198 2805 Planarity : 0.004 0.054 3164 Dihedral : 10.518 172.748 2759 Min Nonbonded Distance : 2.436 Molprobity Statistics. All-atom Clashscore : 12.88 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.92 % Favored : 94.08 % Rotamer: Outliers : 4.50 % Allowed : 25.80 % Favored : 69.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.36 (0.18), residues: 2228 helix: 1.78 (0.18), residues: 813 sheet: -0.47 (0.24), residues: 494 loop : -0.70 (0.21), residues: 921 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP 1 187 HIS 0.007 0.001 HIS 1 783 PHE 0.019 0.002 PHE 2 230 TYR 0.030 0.002 TYR 1 943 ARG 0.005 0.001 ARG10 204 Details of bonding type rmsd link_NAG-ASN : bond 0.00673 ( 4) link_NAG-ASN : angle 2.45838 ( 12) link_BETA1-4 : bond 0.00322 ( 3) link_BETA1-4 : angle 2.22048 ( 9) hydrogen bonds : bond 0.03760 ( 844) hydrogen bonds : angle 4.93255 ( 2409) SS BOND : bond 0.00941 ( 2) SS BOND : angle 1.69469 ( 4) covalent geometry : bond 0.00763 (18404) covalent geometry : angle 0.71779 (24955) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 176 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 84 poor density : 92 time to evaluate : 2.962 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: 1 61 ASN cc_start: 0.9296 (OUTLIER) cc_final: 0.8949 (m-40) REVERT: 1 408 GLN cc_start: 0.9185 (OUTLIER) cc_final: 0.8859 (pt0) REVERT: 1 640 LEU cc_start: 0.9474 (OUTLIER) cc_final: 0.9259 (tp) REVERT: 1 726 MET cc_start: 0.8654 (tpp) cc_final: 0.8028 (tpp) REVERT: 2 15 MET cc_start: 0.9038 (mpp) cc_final: 0.8740 (mpp) REVERT: 2 158 TRP cc_start: 0.8887 (OUTLIER) cc_final: 0.8575 (m-10) REVERT: 2 183 MET cc_start: 0.9179 (mtp) cc_final: 0.8970 (mtm) REVERT: 2 254 MET cc_start: 0.9483 (mtp) cc_final: 0.8894 (mmm) REVERT: 3 130 MET cc_start: 0.8932 (mmm) cc_final: 0.8648 (mmm) REVERT: 3 251 MET cc_start: 0.9036 (tpp) cc_final: 0.7943 (tmm) REVERT: 5 31 MET cc_start: 0.8503 (tpp) cc_final: 0.8243 (tpp) REVERT: 7 122 TYR cc_start: 0.8227 (t80) cc_final: 0.7954 (t80) REVERT: 8 16 LEU cc_start: 0.9348 (OUTLIER) cc_final: 0.8918 (mm) REVERT: 8 126 MET cc_start: 0.4986 (mtp) cc_final: 0.4627 (mtp) REVERT: 8 134 MET cc_start: 0.8621 (OUTLIER) cc_final: 0.7103 (tpp) REVERT: 10 186 GLN cc_start: 0.7855 (tm-30) cc_final: 0.7254 (tm-30) outliers start: 84 outliers final: 65 residues processed: 169 average time/residue: 0.2608 time to fit residues: 74.5181 Evaluate side-chains 161 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 90 time to evaluate : 2.175 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 30 PHE Chi-restraints excluded: chain 1 residue 56 VAL Chi-restraints excluded: chain 1 residue 61 ASN Chi-restraints excluded: chain 1 residue 78 VAL Chi-restraints excluded: chain 1 residue 93 HIS Chi-restraints excluded: chain 1 residue 97 VAL Chi-restraints excluded: chain 1 residue 100 VAL Chi-restraints excluded: chain 1 residue 145 VAL Chi-restraints excluded: chain 1 residue 167 LEU Chi-restraints excluded: chain 1 residue 197 VAL Chi-restraints excluded: chain 1 residue 229 VAL Chi-restraints excluded: chain 1 residue 234 VAL Chi-restraints excluded: chain 1 residue 276 VAL Chi-restraints excluded: chain 1 residue 295 LEU Chi-restraints excluded: chain 1 residue 408 GLN Chi-restraints excluded: chain 1 residue 436 LEU Chi-restraints excluded: chain 1 residue 535 MET Chi-restraints excluded: chain 1 residue 588 THR Chi-restraints excluded: chain 1 residue 591 VAL Chi-restraints excluded: chain 1 residue 614 VAL Chi-restraints excluded: chain 1 residue 632 MET Chi-restraints excluded: chain 1 residue 640 LEU Chi-restraints excluded: chain 1 residue 662 LEU Chi-restraints excluded: chain 1 residue 740 LEU Chi-restraints excluded: chain 1 residue 759 ILE Chi-restraints excluded: chain 1 residue 765 VAL Chi-restraints excluded: chain 1 residue 782 VAL Chi-restraints excluded: chain 1 residue 784 ILE Chi-restraints excluded: chain 1 residue 791 VAL Chi-restraints excluded: chain 1 residue 851 ILE Chi-restraints excluded: chain 1 residue 857 THR Chi-restraints excluded: chain 1 residue 896 ILE Chi-restraints excluded: chain 1 residue 912 TYR Chi-restraints excluded: chain 1 residue 916 VAL Chi-restraints excluded: chain 1 residue 919 MET Chi-restraints excluded: chain 1 residue 942 ILE Chi-restraints excluded: chain 1 residue 963 VAL Chi-restraints excluded: chain 1 residue 965 ILE Chi-restraints excluded: chain 1 residue 966 SER Chi-restraints excluded: chain 1 residue 972 LEU Chi-restraints excluded: chain 1 residue 978 ILE Chi-restraints excluded: chain 1 residue 982 LEU Chi-restraints excluded: chain 2 residue 121 THR Chi-restraints excluded: chain 2 residue 138 VAL Chi-restraints excluded: chain 2 residue 143 GLU Chi-restraints excluded: chain 2 residue 158 TRP Chi-restraints excluded: chain 2 residue 184 THR Chi-restraints excluded: chain 2 residue 219 LEU Chi-restraints excluded: chain 2 residue 290 GLU Chi-restraints excluded: chain 3 residue 91 THR Chi-restraints excluded: chain 3 residue 107 LEU Chi-restraints excluded: chain 3 residue 176 VAL Chi-restraints excluded: chain 4 residue 48 LEU Chi-restraints excluded: chain 5 residue 10 VAL Chi-restraints excluded: chain 5 residue 84 LEU Chi-restraints excluded: chain 6 residue 15 SER Chi-restraints excluded: chain 6 residue 29 CYS Chi-restraints excluded: chain 6 residue 31 THR Chi-restraints excluded: chain 6 residue 34 SER Chi-restraints excluded: chain 6 residue 44 LEU Chi-restraints excluded: chain 6 residue 56 LEU Chi-restraints excluded: chain 6 residue 67 ILE Chi-restraints excluded: chain 6 residue 97 VAL Chi-restraints excluded: chain 7 residue 83 SER Chi-restraints excluded: chain 7 residue 95 VAL Chi-restraints excluded: chain 8 residue 16 LEU Chi-restraints excluded: chain 8 residue 134 MET Chi-restraints excluded: chain 10 residue 112 ILE Chi-restraints excluded: chain 10 residue 138 VAL Chi-restraints excluded: chain 10 residue 152 VAL Chi-restraints excluded: chain 10 residue 191 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 223 random chunks: chunk 195 optimal weight: 0.3980 chunk 132 optimal weight: 0.0040 chunk 217 optimal weight: 6.9990 chunk 49 optimal weight: 2.9990 chunk 73 optimal weight: 10.0000 chunk 102 optimal weight: 10.0000 chunk 46 optimal weight: 6.9990 chunk 205 optimal weight: 5.9990 chunk 146 optimal weight: 4.9990 chunk 25 optimal weight: 10.0000 chunk 26 optimal weight: 4.9990 overall best weight: 2.6798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 397 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 794 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 169 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 3 195 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3475 r_free = 0.3475 target = 0.050837 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 58)----------------| | r_work = 0.2897 r_free = 0.2897 target = 0.033968 restraints weight = 108658.178| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.2945 r_free = 0.2945 target = 0.035217 restraints weight = 49433.018| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.2974 r_free = 0.2974 target = 0.036004 restraints weight = 32584.977| |-----------------------------------------------------------------------------| r_work (final): 0.2933 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8636 moved from start: 0.2131 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 18413 Z= 0.184 Angle : 0.621 10.600 24980 Z= 0.311 Chirality : 0.042 0.162 2805 Planarity : 0.004 0.056 3164 Dihedral : 10.310 174.155 2759 Min Nonbonded Distance : 2.443 Molprobity Statistics. All-atom Clashscore : 11.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.03 % Favored : 94.97 % Rotamer: Outliers : 3.10 % Allowed : 27.36 % Favored : 69.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.48 (0.18), residues: 2228 helix: 1.86 (0.19), residues: 814 sheet: -0.43 (0.24), residues: 492 loop : -0.60 (0.21), residues: 922 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP 2 53 HIS 0.005 0.001 HIS 1 580 PHE 0.018 0.001 PHE 2 230 TYR 0.017 0.001 TYR 6 96 ARG 0.004 0.000 ARG10 204 Details of bonding type rmsd link_NAG-ASN : bond 0.00202 ( 4) link_NAG-ASN : angle 2.18904 ( 12) link_BETA1-4 : bond 0.00157 ( 3) link_BETA1-4 : angle 2.10852 ( 9) hydrogen bonds : bond 0.03496 ( 844) hydrogen bonds : angle 4.74491 ( 2409) SS BOND : bond 0.00233 ( 2) SS BOND : angle 1.35555 ( 4) covalent geometry : bond 0.00414 (18404) covalent geometry : angle 0.61772 (24955) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 151 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 58 poor density : 93 time to evaluate : 2.233 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 61 ASN cc_start: 0.9246 (OUTLIER) cc_final: 0.8916 (m-40) REVERT: 1 408 GLN cc_start: 0.9148 (OUTLIER) cc_final: 0.8844 (pt0) REVERT: 1 726 MET cc_start: 0.8586 (tpp) cc_final: 0.7937 (tpp) REVERT: 2 15 MET cc_start: 0.9007 (mpp) cc_final: 0.8759 (mpp) REVERT: 2 158 TRP cc_start: 0.8810 (OUTLIER) cc_final: 0.8509 (m-10) REVERT: 2 254 MET cc_start: 0.9460 (mtp) cc_final: 0.8882 (mmm) REVERT: 3 130 MET cc_start: 0.8942 (mmm) cc_final: 0.8640 (mmm) REVERT: 3 251 MET cc_start: 0.9028 (tpp) cc_final: 0.7960 (tmm) REVERT: 5 31 MET cc_start: 0.8520 (tpp) cc_final: 0.8265 (tpp) REVERT: 7 122 TYR cc_start: 0.8201 (t80) cc_final: 0.7958 (t80) REVERT: 8 134 MET cc_start: 0.8533 (OUTLIER) cc_final: 0.7039 (tpp) REVERT: 10 186 GLN cc_start: 0.7779 (tm-30) cc_final: 0.7207 (tm-30) outliers start: 58 outliers final: 49 residues processed: 146 average time/residue: 0.2521 time to fit residues: 62.2256 Evaluate side-chains 144 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 91 time to evaluate : 2.104 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 56 VAL Chi-restraints excluded: chain 1 residue 61 ASN Chi-restraints excluded: chain 1 residue 78 VAL Chi-restraints excluded: chain 1 residue 93 HIS Chi-restraints excluded: chain 1 residue 97 VAL Chi-restraints excluded: chain 1 residue 100 VAL Chi-restraints excluded: chain 1 residue 145 VAL Chi-restraints excluded: chain 1 residue 197 VAL Chi-restraints excluded: chain 1 residue 229 VAL Chi-restraints excluded: chain 1 residue 276 VAL Chi-restraints excluded: chain 1 residue 295 LEU Chi-restraints excluded: chain 1 residue 408 GLN Chi-restraints excluded: chain 1 residue 436 LEU Chi-restraints excluded: chain 1 residue 535 MET Chi-restraints excluded: chain 1 residue 588 THR Chi-restraints excluded: chain 1 residue 591 VAL Chi-restraints excluded: chain 1 residue 614 VAL Chi-restraints excluded: chain 1 residue 632 MET Chi-restraints excluded: chain 1 residue 662 LEU Chi-restraints excluded: chain 1 residue 740 LEU Chi-restraints excluded: chain 1 residue 759 ILE Chi-restraints excluded: chain 1 residue 782 VAL Chi-restraints excluded: chain 1 residue 823 SER Chi-restraints excluded: chain 1 residue 851 ILE Chi-restraints excluded: chain 1 residue 857 THR Chi-restraints excluded: chain 1 residue 896 ILE Chi-restraints excluded: chain 1 residue 912 TYR Chi-restraints excluded: chain 1 residue 916 VAL Chi-restraints excluded: chain 1 residue 963 VAL Chi-restraints excluded: chain 1 residue 976 THR Chi-restraints excluded: chain 1 residue 982 LEU Chi-restraints excluded: chain 2 residue 138 VAL Chi-restraints excluded: chain 2 residue 143 GLU Chi-restraints excluded: chain 2 residue 158 TRP Chi-restraints excluded: chain 2 residue 184 THR Chi-restraints excluded: chain 2 residue 219 LEU Chi-restraints excluded: chain 2 residue 290 GLU Chi-restraints excluded: chain 3 residue 91 THR Chi-restraints excluded: chain 3 residue 107 LEU Chi-restraints excluded: chain 3 residue 176 VAL Chi-restraints excluded: chain 4 residue 48 LEU Chi-restraints excluded: chain 4 residue 162 SER Chi-restraints excluded: chain 5 residue 10 VAL Chi-restraints excluded: chain 6 residue 15 SER Chi-restraints excluded: chain 6 residue 36 LEU Chi-restraints excluded: chain 6 residue 44 LEU Chi-restraints excluded: chain 6 residue 67 ILE Chi-restraints excluded: chain 6 residue 97 VAL Chi-restraints excluded: chain 7 residue 83 SER Chi-restraints excluded: chain 7 residue 95 VAL Chi-restraints excluded: chain 8 residue 134 MET Chi-restraints excluded: chain 10 residue 112 ILE Chi-restraints excluded: chain 10 residue 152 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 223 random chunks: chunk 0 optimal weight: 8.9990 chunk 220 optimal weight: 6.9990 chunk 201 optimal weight: 20.0000 chunk 219 optimal weight: 9.9990 chunk 148 optimal weight: 2.9990 chunk 133 optimal weight: 3.9990 chunk 44 optimal weight: 7.9990 chunk 94 optimal weight: 5.9990 chunk 156 optimal weight: 8.9990 chunk 216 optimal weight: 0.8980 chunk 151 optimal weight: 1.9990 overall best weight: 3.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 397 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 794 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 169 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3469 r_free = 0.3469 target = 0.050707 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.2891 r_free = 0.2891 target = 0.033823 restraints weight = 108713.148| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 50)----------------| | r_work = 0.2938 r_free = 0.2938 target = 0.035066 restraints weight = 49618.807| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 44)----------------| | r_work = 0.2968 r_free = 0.2968 target = 0.035852 restraints weight = 32710.438| |-----------------------------------------------------------------------------| r_work (final): 0.2926 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8643 moved from start: 0.2209 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.067 18413 Z= 0.207 Angle : 0.636 10.475 24980 Z= 0.316 Chirality : 0.042 0.159 2805 Planarity : 0.004 0.057 3164 Dihedral : 10.188 176.681 2759 Min Nonbonded Distance : 2.447 Molprobity Statistics. All-atom Clashscore : 11.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.30 % Favored : 94.70 % Rotamer: Outliers : 3.21 % Allowed : 27.46 % Favored : 69.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.47 (0.18), residues: 2228 helix: 1.89 (0.18), residues: 808 sheet: -0.44 (0.24), residues: 492 loop : -0.62 (0.21), residues: 928 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP 2 53 HIS 0.005 0.001 HIS 1 580 PHE 0.017 0.001 PHE 2 230 TYR 0.017 0.001 TYR 1 943 ARG 0.005 0.000 ARG10 204 Details of bonding type rmsd link_NAG-ASN : bond 0.00282 ( 4) link_NAG-ASN : angle 2.24779 ( 12) link_BETA1-4 : bond 0.00123 ( 3) link_BETA1-4 : angle 2.14316 ( 9) hydrogen bonds : bond 0.03479 ( 844) hydrogen bonds : angle 4.72985 ( 2409) SS BOND : bond 0.00231 ( 2) SS BOND : angle 1.37417 ( 4) covalent geometry : bond 0.00463 (18404) covalent geometry : angle 0.63278 (24955) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4456 Ramachandran restraints generated. 2228 Oldfield, 0 Emsley, 2228 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 152 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 60 poor density : 92 time to evaluate : 2.063 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1 61 ASN cc_start: 0.9247 (OUTLIER) cc_final: 0.8922 (m-40) REVERT: 1 408 GLN cc_start: 0.9146 (OUTLIER) cc_final: 0.8845 (pt0) REVERT: 1 726 MET cc_start: 0.8559 (tpp) cc_final: 0.8101 (tpp) REVERT: 2 15 MET cc_start: 0.9003 (mpp) cc_final: 0.8801 (mpp) REVERT: 2 158 TRP cc_start: 0.8823 (OUTLIER) cc_final: 0.8523 (m-10) REVERT: 2 183 MET cc_start: 0.9249 (mtm) cc_final: 0.9007 (mtm) REVERT: 2 254 MET cc_start: 0.9478 (mtp) cc_final: 0.8896 (mmm) REVERT: 3 130 MET cc_start: 0.8936 (mmm) cc_final: 0.8613 (mmm) REVERT: 3 242 MET cc_start: 0.9255 (mmp) cc_final: 0.8992 (mmm) REVERT: 3 251 MET cc_start: 0.9039 (tpp) cc_final: 0.7955 (tmm) REVERT: 5 31 MET cc_start: 0.8553 (tpp) cc_final: 0.8287 (tpp) REVERT: 5 70 MET cc_start: 0.9226 (mtm) cc_final: 0.8941 (mpp) REVERT: 7 122 TYR cc_start: 0.8205 (t80) cc_final: 0.7966 (t80) REVERT: 8 134 MET cc_start: 0.8532 (OUTLIER) cc_final: 0.7086 (tpp) REVERT: 10 142 LEU cc_start: 0.9661 (OUTLIER) cc_final: 0.9351 (tt) REVERT: 10 186 GLN cc_start: 0.7786 (tm-30) cc_final: 0.7215 (tm-30) outliers start: 60 outliers final: 50 residues processed: 147 average time/residue: 0.2463 time to fit residues: 60.9144 Evaluate side-chains 145 residues out of total 1967 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 55 poor density : 90 time to evaluate : 1.989 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 56 VAL Chi-restraints excluded: chain 1 residue 61 ASN Chi-restraints excluded: chain 1 residue 78 VAL Chi-restraints excluded: chain 1 residue 93 HIS Chi-restraints excluded: chain 1 residue 97 VAL Chi-restraints excluded: chain 1 residue 100 VAL Chi-restraints excluded: chain 1 residue 145 VAL Chi-restraints excluded: chain 1 residue 197 VAL Chi-restraints excluded: chain 1 residue 229 VAL Chi-restraints excluded: chain 1 residue 295 LEU Chi-restraints excluded: chain 1 residue 408 GLN Chi-restraints excluded: chain 1 residue 436 LEU Chi-restraints excluded: chain 1 residue 535 MET Chi-restraints excluded: chain 1 residue 588 THR Chi-restraints excluded: chain 1 residue 591 VAL Chi-restraints excluded: chain 1 residue 614 VAL Chi-restraints excluded: chain 1 residue 632 MET Chi-restraints excluded: chain 1 residue 662 LEU Chi-restraints excluded: chain 1 residue 740 LEU Chi-restraints excluded: chain 1 residue 759 ILE Chi-restraints excluded: chain 1 residue 782 VAL Chi-restraints excluded: chain 1 residue 823 SER Chi-restraints excluded: chain 1 residue 851 ILE Chi-restraints excluded: chain 1 residue 857 THR Chi-restraints excluded: chain 1 residue 896 ILE Chi-restraints excluded: chain 1 residue 912 TYR Chi-restraints excluded: chain 1 residue 916 VAL Chi-restraints excluded: chain 1 residue 919 MET Chi-restraints excluded: chain 1 residue 963 VAL Chi-restraints excluded: chain 1 residue 976 THR Chi-restraints excluded: chain 1 residue 982 LEU Chi-restraints excluded: chain 2 residue 143 GLU Chi-restraints excluded: chain 2 residue 158 TRP Chi-restraints excluded: chain 2 residue 219 LEU Chi-restraints excluded: chain 2 residue 290 GLU Chi-restraints excluded: chain 3 residue 91 THR Chi-restraints excluded: chain 3 residue 107 LEU Chi-restraints excluded: chain 3 residue 176 VAL Chi-restraints excluded: chain 4 residue 48 LEU Chi-restraints excluded: chain 4 residue 162 SER Chi-restraints excluded: chain 5 residue 84 LEU Chi-restraints excluded: chain 6 residue 15 SER Chi-restraints excluded: chain 6 residue 34 SER Chi-restraints excluded: chain 6 residue 36 LEU Chi-restraints excluded: chain 6 residue 44 LEU Chi-restraints excluded: chain 6 residue 67 ILE Chi-restraints excluded: chain 6 residue 97 VAL Chi-restraints excluded: chain 7 residue 83 SER Chi-restraints excluded: chain 7 residue 95 VAL Chi-restraints excluded: chain 8 residue 52 THR Chi-restraints excluded: chain 8 residue 134 MET Chi-restraints excluded: chain 10 residue 112 ILE Chi-restraints excluded: chain 10 residue 142 LEU Chi-restraints excluded: chain 10 residue 152 VAL Chi-restraints excluded: chain 10 residue 191 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 223 random chunks: chunk 113 optimal weight: 1.9990 chunk 75 optimal weight: 7.9990 chunk 97 optimal weight: 7.9990 chunk 179 optimal weight: 3.9990 chunk 202 optimal weight: 8.9990 chunk 50 optimal weight: 4.9990 chunk 149 optimal weight: 5.9990 chunk 157 optimal weight: 10.0000 chunk 188 optimal weight: 20.0000 chunk 27 optimal weight: 5.9990 chunk 138 optimal weight: 8.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 196 HIS ** 1 198 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 299 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 397 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1 794 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 169 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 5 27 HIS ** 8 199 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3455 r_free = 0.3455 target = 0.050211 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 65)----------------| | r_work = 0.2868 r_free = 0.2868 target = 0.033305 restraints weight = 108395.714| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 48)----------------| | r_work = 0.2915 r_free = 0.2915 target = 0.034524 restraints weight = 50100.004| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.2944 r_free = 0.2944 target = 0.035284 restraints weight = 33205.995| |-----------------------------------------------------------------------------| r_work (final): 0.2902 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8672 moved from start: 0.2378 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.084 18413 Z= 0.281 Angle : 0.685 10.361 24980 Z= 0.342 Chirality : 0.043 0.170 2805 Planarity : 0.004 0.057 3164 Dihedral : 10.230 179.754 2759 Min Nonbonded Distance : 2.384 Molprobity Statistics. All-atom Clashscore : 12.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.92 % Favored : 94.08 % Rotamer: Outliers : 3.69 % Allowed : 27.09 % Favored : 69.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.12 % 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: 0.32 (0.18), residues: 2228 helix: 1.79 (0.18), residues: 815 sheet: -0.53 (0.24), residues: 489 loop : -0.75 (0.21), residues: 924 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP 2 53 HIS 0.005 0.001 HIS 1 580 PHE 0.017 0.001 PHE 2 230 TYR 0.023 0.002 TYR 1 943 ARG 0.009 0.000 ARG 8 150 Details of bonding type rmsd link_NAG-ASN : bond 0.00465 ( 4) link_NAG-ASN : angle 2.37698 ( 12) link_BETA1-4 : bond 0.00210 ( 3) link_BETA1-4 : angle 2.31002 ( 9) hydrogen bonds : bond 0.03654 ( 844) hydrogen bonds : angle 4.87454 ( 2409) SS BOND : bond 0.00286 ( 2) SS BOND : angle 1.50983 ( 4) covalent geometry : bond 0.00620 (18404) covalent geometry : angle 0.68170 (24955) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 6111.29 seconds wall clock time: 108 minutes 19.95 seconds (6499.95 seconds total)