Starting phenix.real_space_refine on Thu Dec 7 22:26:35 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lmo_4074/12_2023/5lmo_4074_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lmo_4074/12_2023/5lmo_4074.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lmo_4074/12_2023/5lmo_4074.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lmo_4074/12_2023/5lmo_4074.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lmo_4074/12_2023/5lmo_4074_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5lmo_4074/12_2023/5lmo_4074_neut.pdb" } resolution = 4.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.017 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 2 6.06 5 P 1530 5.49 5 Mg 108 5.21 5 S 60 5.16 5 C 27927 2.51 5 N 10186 2.21 5 O 14297 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "B GLU 9": "OE1" <-> "OE2" Residue "B GLU 49": "OE1" <-> "OE2" Residue "B GLU 52": "OE1" <-> "OE2" Residue "B GLU 59": "OE1" <-> "OE2" Residue "B GLU 84": "OE1" <-> "OE2" Residue "B GLU 86": "OE1" <-> "OE2" Residue "B GLU 116": "OE1" <-> "OE2" Residue "B GLU 119": "OE1" <-> "OE2" Residue "B GLU 134": "OE1" <-> "OE2" Residue "B GLU 141": "OE1" <-> "OE2" Residue "C GLU 19": "OE1" <-> "OE2" Residue "C TYR 29": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 35": "OE1" <-> "OE2" Residue "C GLU 90": "OE1" <-> "OE2" Residue "C GLU 161": "OE1" <-> "OE2" Residue "C GLU 166": "OE1" <-> "OE2" Residue "C GLU 206": "OE1" <-> "OE2" Residue "D GLU 15": "OE1" <-> "OE2" Residue "D ARG 35": "NH1" <-> "NH2" Residue "D ARG 36": "NH1" <-> "NH2" Residue "D GLU 60": "OE1" <-> "OE2" Residue "D GLU 72": "OE1" <-> "OE2" Residue "D GLU 81": "OE1" <-> "OE2" Residue "D ARG 118": "NH1" <-> "NH2" Residue "D GLU 145": "OE1" <-> "OE2" Residue "D GLU 163": "OE1" <-> "OE2" Residue "D GLU 179": "OE1" <-> "OE2" Residue "D GLU 192": "OE1" <-> "OE2" Residue "D GLU 200": "OE1" <-> "OE2" Residue "D GLU 205": "OE1" <-> "OE2" Residue "E GLU 7": "OE1" <-> "OE2" Residue "E ARG 15": "NH1" <-> "NH2" Residue "E GLU 79": "OE1" <-> "OE2" Residue "E GLU 81": "OE1" <-> "OE2" Residue "E GLU 122": "OE1" <-> "OE2" Residue "F TYR 4": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 5": "OE1" <-> "OE2" Residue "F GLU 22": "OE1" <-> "OE2" Residue "F GLU 66": "OE1" <-> "OE2" Residue "F GLU 69": "OE1" <-> "OE2" Residue "G GLU 8": "OE1" <-> "OE2" Residue "G GLU 57": "OE1" <-> "OE2" Residue "G GLU 67": "OE1" <-> "OE2" Residue "G GLU 74": "OE1" <-> "OE2" Residue "G GLU 90": "OE1" <-> "OE2" Residue "G GLU 113": "OE1" <-> "OE2" Residue "G GLU 123": "OE1" <-> "OE2" Residue "G GLU 142": "OE1" <-> "OE2" Residue "H GLU 22": "OE1" <-> "OE2" Residue "H GLU 33": "OE1" <-> "OE2" Residue "H GLU 34": "OE1" <-> "OE2" Residue "H GLU 49": "OE1" <-> "OE2" Residue "H GLU 99": "OE1" <-> "OE2" Residue "H ARG 105": "NH1" <-> "NH2" Residue "H GLU 136": "OE1" <-> "OE2" Residue "I GLU 2": "OE1" <-> "OE2" Residue "I GLU 12": "OE1" <-> "OE2" Residue "I GLU 48": "OE1" <-> "OE2" Residue "I TYR 88": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J GLU 61": "OE1" <-> "OE2" Residue "J GLU 64": "OE1" <-> "OE2" Residue "J GLU 95": "OE1" <-> "OE2" Residue "K TYR 75": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L GLU 16": "OE1" <-> "OE2" Residue "L GLU 65": "OE1" <-> "OE2" Residue "L GLU 127": "OE1" <-> "OE2" Residue "M TYR 23": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 52": "OE1" <-> "OE2" Residue "M GLU 58": "OE1" <-> "OE2" Residue "M GLU 61": "OE1" <-> "OE2" Residue "N GLU 46": "OE1" <-> "OE2" Residue "O GLU 6": "OE1" <-> "OE2" Residue "O GLU 14": "OE1" <-> "OE2" Residue "O GLU 26": "OE1" <-> "OE2" Residue "O GLU 41": "OE1" <-> "OE2" Residue "P GLU 34": "OE1" <-> "OE2" Residue "P GLU 83": "OE1" <-> "OE2" Residue "Q GLU 24": "OE1" <-> "OE2" Residue "Q GLU 58": "OE1" <-> "OE2" Residue "Q GLU 61": "OE1" <-> "OE2" Residue "Q GLU 78": "OE1" <-> "OE2" Residue "R GLU 28": "OE1" <-> "OE2" Residue "R GLU 38": "OE1" <-> "OE2" Residue "R GLU 62": "OE1" <-> "OE2" Residue "S GLU 17": "OE1" <-> "OE2" Residue "T GLU 60": "OE1" <-> "OE2" Residue "T GLU 93": "OE1" <-> "OE2" Residue "X GLU 73": "OE1" <-> "OE2" Residue "X ARG 91": "NH1" <-> "NH2" Residue "X ARG 123": "NH1" <-> "NH2" Residue "X GLU 126": "OE1" <-> "OE2" Residue "X GLU 131": "OE1" <-> "OE2" Residue "X GLU 134": "OE1" <-> "OE2" Residue "X ARG 159": "NH1" <-> "NH2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5172/modules/chem_data/mon_lib" Total number of atoms: 54110 Number of models: 1 Model: "" Number of chains: 29 Chain: "A" Number of atoms: 32525 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1514, 32525 Inner-chain residues flagged as termini: ['pdbres=" G A 567 "', 'pdbres=" C A1397 "'] Classifications: {'RNA': 1514} Modifications used: {'5*END': 3, 'rna2p_pur': 107, 'rna2p_pyr': 75, 'rna3p_pur': 748, 'rna3p_pyr': 584} Link IDs: {'rna2p': 182, 'rna3p': 1331} Chain breaks: 7 Chain: "B" Number of atoms: 1900 Number of conformers: 1 Conformer: "" Number of residues, atoms: 234, 1900 Classifications: {'peptide': 234} Link IDs: {'PTRANS': 11, 'TRANS': 222} Chain: "C" Number of atoms: 1612 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1612 Classifications: {'peptide': 206} Link IDs: {'PTRANS': 5, 'TRANS': 200} Chain: "D" Number of atoms: 1703 Number of conformers: 1 Conformer: "" Number of residues, atoms: 208, 1703 Classifications: {'peptide': 208} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 11, 'TRANS': 196} Chain: "E" Number of atoms: 1146 Number of conformers: 1 Conformer: "" Number of residues, atoms: 150, 1146 Classifications: {'peptide': 150} Link IDs: {'PTRANS': 8, 'TRANS': 141} Chain: "F" Number of atoms: 843 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 843 Classifications: {'peptide': 101} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 95} Chain: "G" Number of atoms: 1257 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1257 Classifications: {'peptide': 155} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 148} Chain: "H" Number of atoms: 1116 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1116 Classifications: {'peptide': 138} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 9, 'TRANS': 128} Chain: "I" Number of atoms: 1010 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1010 Classifications: {'peptide': 127} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 121} Chain: "J" Number of atoms: 792 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 792 Classifications: {'peptide': 98} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'PTRANS': 6, 'TRANS': 91} Unresolved non-hydrogen bonds: 2 Unresolved non-hydrogen angles: 3 Unresolved non-hydrogen dihedrals: 1 Unresolved non-hydrogen chiralities: 1 Chain: "K" Number of atoms: 885 Number of conformers: 1 Conformer: "" Number of residues, atoms: 119, 885 Classifications: {'peptide': 119} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 112} Chain: "L" Number of atoms: 970 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 970 Classifications: {'peptide': 124} Link IDs: {'PTRANS': 7, 'TRANS': 116} Chain: "M" Number of atoms: 933 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 933 Classifications: {'peptide': 117} Link IDs: {'PTRANS': 4, 'TRANS': 112} Chain: "N" Number of atoms: 492 Number of conformers: 1 Conformer: "" Number of residues, atoms: 60, 492 Classifications: {'peptide': 60} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 57} Chain: "O" Number of atoms: 734 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 734 Classifications: {'peptide': 88} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 85} Chain: "P" Number of atoms: 700 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 700 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 4, 'TRANS': 78} Chain: "Q" Number of atoms: 823 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 823 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 4, 'TRANS': 94} Chain: "R" Number of atoms: 598 Number of conformers: 1 Conformer: "" Number of residues, atoms: 73, 598 Classifications: {'peptide': 73} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 70} Chain: "S" Number of atoms: 647 Number of conformers: 1 Conformer: "" Number of residues, atoms: 80, 647 Classifications: {'peptide': 80} Link IDs: {'PTRANS': 3, 'TRANS': 76} Chain: "T" Number of atoms: 763 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 763 Classifications: {'peptide': 99} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 97} Chain: "V" Number of atoms: 208 Number of conformers: 1 Conformer: "" Number of residues, atoms: 24, 208 Classifications: {'peptide': 24} Link IDs: {'PTRANS': 1, 'TRANS': 22} Chain: "W" Number of atoms: 570 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 570 Classifications: {'peptide': 71} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 65} Chain: "X" Number of atoms: 1356 Number of conformers: 1 Conformer: "" Number of residues, atoms: 168, 1356 Classifications: {'peptide': 168} Incomplete info: {'truncation_to_alanine': 3} Link IDs: {'PTRANS': 7, 'TRANS': 160} Chain breaks: 2 Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 15 Unresolved non-hydrogen dihedrals: 13 Planarities with less than four sites: {'ARG:plan': 1} Unresolved non-hydrogen planarities: 5 Chain: "Y" Number of atoms: 288 Number of conformers: 1 Conformer: "" Number of residues, atoms: 13, 288 Classifications: {'RNA': 13} Modifications used: {'rna3p_pur': 11, 'rna3p_pyr': 2} Link IDs: {'rna3p': 12} Chain: "A" Number of atoms: 174 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 174 Unusual residues: {' MG': 107} Classifications: {'RNA': 3, 'undetermined': 107} Modifications used: {'rna2p_pur': 2, 'rna3p_pur': 1} Link IDs: {'MG-O1P': 1, 'rna2p': 1, 'rna3p': 1, None: 106} Not linked: pdbres=" MG A1601 " pdbres=" MG A1602 " Not linked: pdbres=" MG A1602 " pdbres=" MG A1603 " Not linked: pdbres=" MG A1603 " pdbres=" MG A1604 " Not linked: pdbres=" MG A1604 " pdbres=" MG A1605 " Not linked: pdbres=" MG A1605 " pdbres=" MG A1606 " ... (remaining 101 not shown) Chain breaks: 2 Chain: "D" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "N" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "W" Number of atoms: 21 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 21 Unusual residues: {' MG': 1} Classifications: {'RNA': 1, 'undetermined': 1} Modifications used: {'rna3p_pyr': 1} Link IDs: {'MG-O1P': 1} Chain breaks: 1 Chain: "X" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 42 Classifications: {'RNA': 2} Modifications used: {'rna3p_pur': 1, 'rna3p_pyr': 1} Link IDs: {'rna3p': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 36096 SG CYS D 9 86.848 103.102 148.002 1.00 50.00 S ATOM 36239 SG CYS D 26 84.159 104.697 147.884 1.00 50.00 S ATOM 36279 SG CYS D 31 86.312 106.296 147.052 1.00 50.00 S ATOM 46883 SG CYS N 24 153.263 114.450 136.047 1.00 50.00 S Residues with excluded nonbonded symmetry interactions: 2 residue: pdb="ZN ZN N 101 " occ=0.92 residue: pdb="MG MG W 101 " occ=0.63 Time building chain proxies: 20.58, per 1000 atoms: 0.38 Number of scatterers: 54110 At special positions: 0 Unit cell: (229.14, 179.56, 206.36, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 2 29.99 S 60 16.00 P 1530 15.00 Mg 108 11.99 O 14297 8.00 N 10186 7.00 C 27927 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Atom "ATOM 20318 O5' C A 972 .*. O " rejected from bonding due to valence issues. Atom "ATOM 20318 O5' C A 972 .*. O " rejected from bonding due to valence issues. Atom "ATOM 20318 O5' C A 972 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 22.74 Conformation dependent library (CDL) restraints added in 2.9 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN D 300 " pdb="ZN ZN D 300 " - pdb=" SG CYS D 9 " pdb="ZN ZN D 300 " - pdb=" SG CYS D 26 " pdb="ZN ZN D 300 " - pdb=" SG CYS D 31 " pdb=" ZN N 101 " pdb="ZN ZN N 101 " - pdb=" SG CYS N 24 " 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4842 Finding SS restraints... Secondary structure from input PDB file: 79 helices and 26 sheets defined 38.2% alpha, 19.6% beta 502 base pairs and 865 stacking pairs defined. Time for finding SS restraints: 20.64 Creating SS restraints... Processing helix chain 'B' and resid 43 through 66 removed outlier: 3.831A pdb=" N GLY B 65 " --> pdb=" O LEU B 61 " (cutoff:3.500A) removed outlier: 3.924A pdb=" N GLY B 66 " --> pdb=" O ALA B 62 " (cutoff:3.500A) Processing helix chain 'B' and resid 79 through 88 removed outlier: 3.621A pdb=" N GLU B 86 " --> pdb=" O ARG B 82 " (cutoff:3.500A) Processing helix chain 'B' and resid 107 through 119 removed outlier: 3.766A pdb=" N ARG B 111 " --> pdb=" O THR B 107 " (cutoff:3.500A) removed outlier: 3.668A pdb=" N GLU B 119 " --> pdb=" O LEU B 115 " (cutoff:3.500A) Processing helix chain 'B' and resid 124 through 128 removed outlier: 3.608A pdb=" N GLU B 128 " --> pdb=" O PRO B 125 " (cutoff:3.500A) Processing helix chain 'B' and resid 136 through 149 removed outlier: 3.564A pdb=" N TYR B 148 " --> pdb=" O ARG B 144 " (cutoff:3.500A) Processing helix chain 'B' and resid 170 through 180 removed outlier: 3.518A pdb=" N VAL B 174 " --> pdb=" O GLU B 170 " (cutoff:3.500A) Processing helix chain 'B' and resid 210 through 227 removed outlier: 3.755A pdb=" N ILE B 214 " --> pdb=" O SER B 210 " (cutoff:3.500A) Processing helix chain 'C' and resid 7 through 12 removed outlier: 3.635A pdb=" N ARG C 11 " --> pdb=" O PRO C 7 " (cutoff:3.500A) Processing helix chain 'C' and resid 28 through 47 removed outlier: 3.966A pdb=" N LEU C 32 " --> pdb=" O GLN C 28 " (cutoff:3.500A) Processing helix chain 'C' and resid 72 through 77 Processing helix chain 'C' and resid 82 through 95 removed outlier: 3.808A pdb=" N VAL C 86 " --> pdb=" O GLU C 82 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N LEU C 87 " --> pdb=" O ARG C 83 " (cutoff:3.500A) Processing helix chain 'C' and resid 112 through 127 Processing helix chain 'C' and resid 129 through 144 Processing helix chain 'C' and resid 177 through 180 Processing helix chain 'D' and resid 8 through 16 removed outlier: 3.756A pdb=" N CYS D 12 " --> pdb=" O VAL D 8 " (cutoff:3.500A) Processing helix chain 'D' and resid 42 through 46 removed outlier: 3.536A pdb=" N GLN D 45 " --> pdb=" O GLN D 42 " (cutoff:3.500A) Processing helix chain 'D' and resid 52 through 69 removed outlier: 3.730A pdb=" N ARG D 57 " --> pdb=" O ASP D 53 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N TYR D 68 " --> pdb=" O LEU D 64 " (cutoff:3.500A) Processing helix chain 'D' and resid 71 through 85 Processing helix chain 'D' and resid 88 through 99 Processing helix chain 'D' and resid 100 through 108 Processing helix chain 'D' and resid 113 through 124 removed outlier: 3.810A pdb=" N GLY D 124 " --> pdb=" O LEU D 120 " (cutoff:3.500A) Processing helix chain 'D' and resid 155 through 165 Processing helix chain 'D' and resid 200 through 209 removed outlier: 4.072A pdb=" N ARG D 209 " --> pdb=" O GLU D 205 " (cutoff:3.500A) Processing helix chain 'E' and resid 50 through 65 Processing helix chain 'E' and resid 103 through 114 removed outlier: 3.851A pdb=" N ALA E 108 " --> pdb=" O ALA E 104 " (cutoff:3.500A) removed outlier: 3.700A pdb=" N ILE E 109 " --> pdb=" O VAL E 105 " (cutoff:3.500A) Processing helix chain 'E' and resid 127 through 142 Processing helix chain 'E' and resid 144 through 152 Processing helix chain 'F' and resid 16 through 33 removed outlier: 3.793A pdb=" N ALA F 20 " --> pdb=" O GLN F 16 " (cutoff:3.500A) Processing helix chain 'F' and resid 68 through 70 No H-bonds generated for 'chain 'F' and resid 68 through 70' Processing helix chain 'F' and resid 71 through 82 removed outlier: 4.216A pdb=" N ARG F 82 " --> pdb=" O GLU F 78 " (cutoff:3.500A) Processing helix chain 'G' and resid 20 through 31 removed outlier: 3.852A pdb=" N THR G 24 " --> pdb=" O ASP G 20 " (cutoff:3.500A) Processing helix chain 'G' and resid 35 through 53 removed outlier: 3.570A pdb=" N ARG G 41 " --> pdb=" O ASN G 37 " (cutoff:3.500A) Processing helix chain 'G' and resid 59 through 70 Processing helix chain 'G' and resid 92 through 110 Processing helix chain 'G' and resid 115 through 130 Processing helix chain 'G' and resid 133 through 148 removed outlier: 3.672A pdb=" N ASN G 148 " --> pdb=" O MET G 144 " (cutoff:3.500A) Processing helix chain 'G' and resid 149 through 152 removed outlier: 3.744A pdb=" N ALA G 152 " --> pdb=" O ARG G 149 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 149 through 152' Processing helix chain 'H' and resid 4 through 20 removed outlier: 3.752A pdb=" N ASP H 8 " --> pdb=" O ASP H 4 " (cutoff:3.500A) Processing helix chain 'H' and resid 29 through 43 Processing helix chain 'H' and resid 102 through 107 removed outlier: 3.534A pdb=" N ARG H 105 " --> pdb=" O ARG H 102 " (cutoff:3.500A) Processing helix chain 'H' and resid 121 through 128 Processing helix chain 'I' and resid 33 through 37 Processing helix chain 'I' and resid 40 through 46 removed outlier: 3.574A pdb=" N ALA I 43 " --> pdb=" O LEU I 40 " (cutoff:3.500A) removed outlier: 3.917A pdb=" N VAL I 44 " --> pdb=" O VAL I 41 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ALA I 45 " --> pdb=" O ARG I 42 " (cutoff:3.500A) Processing helix chain 'I' and resid 48 through 54 removed outlier: 3.654A pdb=" N ALA I 52 " --> pdb=" O GLU I 48 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N VAL I 53 " --> pdb=" O PRO I 49 " (cutoff:3.500A) removed outlier: 3.500A pdb=" N ASP I 54 " --> pdb=" O LEU I 50 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 48 through 54' Processing helix chain 'I' and resid 69 through 89 Processing helix chain 'I' and resid 91 through 95 Processing helix chain 'J' and resid 12 through 20 Processing helix chain 'K' and resid 45 through 49 Processing helix chain 'K' and resid 52 through 57 removed outlier: 4.015A pdb=" N GLY K 56 " --> pdb=" O GLY K 52 " (cutoff:3.500A) Processing helix chain 'K' and resid 57 through 74 Processing helix chain 'K' and resid 90 through 101 Processing helix chain 'L' and resid 6 through 13 Processing helix chain 'L' and resid 117 through 121 Processing helix chain 'M' and resid 14 through 21 removed outlier: 3.578A pdb=" N TYR M 21 " --> pdb=" O VAL M 17 " (cutoff:3.500A) Processing helix chain 'M' and resid 26 through 38 removed outlier: 3.647A pdb=" N LYS M 31 " --> pdb=" O LYS M 27 " (cutoff:3.500A) Processing helix chain 'M' and resid 49 through 62 removed outlier: 3.501A pdb=" N VAL M 53 " --> pdb=" O THR M 49 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N ARG M 55 " --> pdb=" O ALA M 51 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N LEU M 56 " --> pdb=" O GLU M 52 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N ASN M 62 " --> pdb=" O GLU M 58 " (cutoff:3.500A) Processing helix chain 'M' and resid 67 through 84 removed outlier: 3.502A pdb=" N ARG M 71 " --> pdb=" O GLU M 67 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ILE M 84 " --> pdb=" O ARG M 80 " (cutoff:3.500A) Processing helix chain 'M' and resid 86 through 95 Processing helix chain 'M' and resid 107 through 112 Processing helix chain 'N' and resid 40 through 51 Processing helix chain 'O' and resid 4 through 16 Processing helix chain 'O' and resid 24 through 46 removed outlier: 4.145A pdb=" N VAL O 45 " --> pdb=" O GLU O 41 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N HIS O 46 " --> pdb=" O HIS O 42 " (cutoff:3.500A) Processing helix chain 'O' and resid 50 through 74 Processing helix chain 'O' and resid 74 through 86 Processing helix chain 'P' and resid 52 through 63 Processing helix chain 'P' and resid 67 through 78 Processing helix chain 'Q' and resid 81 through 99 removed outlier: 3.971A pdb=" N VAL Q 85 " --> pdb=" O ARG Q 81 " (cutoff:3.500A) removed outlier: 3.707A pdb=" N TYR Q 88 " --> pdb=" O LEU Q 84 " (cutoff:3.500A) removed outlier: 3.669A pdb=" N SER Q 99 " --> pdb=" O TYR Q 95 " (cutoff:3.500A) Processing helix chain 'R' and resid 52 through 57 removed outlier: 3.519A pdb=" N GLY R 57 " --> pdb=" O ARG R 53 " (cutoff:3.500A) Processing helix chain 'R' and resid 59 through 77 Processing helix chain 'S' and resid 71 through 75 removed outlier: 3.880A pdb=" N PHE S 74 " --> pdb=" O LEU S 71 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ALA S 75 " --> pdb=" O GLY S 72 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 71 through 75' Processing helix chain 'T' and resid 12 through 46 removed outlier: 3.862A pdb=" N HIS T 16 " --> pdb=" O ALA T 12 " (cutoff:3.500A) removed outlier: 4.040A pdb=" N GLU T 46 " --> pdb=" O GLN T 42 " (cutoff:3.500A) Processing helix chain 'T' and resid 49 through 69 removed outlier: 3.511A pdb=" N GLY T 69 " --> pdb=" O LYS T 65 " (cutoff:3.500A) Processing helix chain 'T' and resid 73 through 92 removed outlier: 3.696A pdb=" N ALA T 78 " --> pdb=" O LYS T 74 " (cutoff:3.500A) Processing helix chain 'V' and resid 8 through 16 Processing helix chain 'W' and resid 37 through 44 Processing helix chain 'X' and resid 31 through 42 Processing helix chain 'X' and resid 61 through 77 Processing helix chain 'X' and resid 95 through 113 Processing helix chain 'X' and resid 128 through 144 removed outlier: 3.781A pdb=" N LEU X 132 " --> pdb=" O ALA X 128 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'B' and resid 32 through 36 removed outlier: 7.162A pdb=" N ILE B 41 " --> pdb=" O TYR B 33 " (cutoff:3.500A) removed outlier: 4.796A pdb=" N GLU B 35 " --> pdb=" O ILE B 39 " (cutoff:3.500A) removed outlier: 5.770A pdb=" N ILE B 39 " --> pdb=" O GLU B 35 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 68 through 71 Processing sheet with id=AA3, first strand: chain 'C' and resid 20 through 21 removed outlier: 4.009A pdb=" N ARG C 59 " --> pdb=" O ARG C 21 " (cutoff:3.500A) removed outlier: 6.619A pdb=" N HIS C 69 " --> pdb=" O ALA C 53 " (cutoff:3.500A) removed outlier: 4.629A pdb=" N VAL C 55 " --> pdb=" O THR C 67 " (cutoff:3.500A) removed outlier: 5.720A pdb=" N THR C 67 " --> pdb=" O VAL C 55 " (cutoff:3.500A) removed outlier: 4.856A pdb=" N ILE C 57 " --> pdb=" O ALA C 65 " (cutoff:3.500A) removed outlier: 7.102A pdb=" N ALA C 65 " --> pdb=" O ILE C 57 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 165 through 171 removed outlier: 3.829A pdb=" N GLY C 148 " --> pdb=" O PHE C 203 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N SER C 154 " --> pdb=" O GLY C 197 " (cutoff:3.500A) removed outlier: 3.848A pdb=" N GLY C 197 " --> pdb=" O SER C 154 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'D' and resid 131 through 132 Processing sheet with id=AA6, first strand: chain 'E' and resid 7 through 16 removed outlier: 5.427A pdb=" N GLU E 8 " --> pdb=" O GLY E 35 " (cutoff:3.500A) removed outlier: 6.969A pdb=" N GLY E 35 " --> pdb=" O GLU E 8 " (cutoff:3.500A) removed outlier: 5.000A pdb=" N MET E 10 " --> pdb=" O VAL E 33 " (cutoff:3.500A) removed outlier: 6.218A pdb=" N VAL E 33 " --> pdb=" O MET E 10 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'E' and resid 19 through 20 Processing sheet with id=AA8, first strand: chain 'E' and resid 80 through 84 removed outlier: 3.550A pdb=" N PHE E 84 " --> pdb=" O SER E 87 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'F' and resid 36 through 47 removed outlier: 7.052A pdb=" N GLU F 38 " --> pdb=" O GLU F 66 " (cutoff:3.500A) removed outlier: 8.293A pdb=" N GLU F 66 " --> pdb=" O GLU F 38 " (cutoff:3.500A) removed outlier: 5.562A pdb=" N VAL F 40 " --> pdb=" O GLN F 64 " (cutoff:3.500A) removed outlier: 7.270A pdb=" N GLN F 64 " --> pdb=" O VAL F 40 " (cutoff:3.500A) removed outlier: 5.059A pdb=" N GLU F 42 " --> pdb=" O TRP F 62 " (cutoff:3.500A) removed outlier: 6.628A pdb=" N TRP F 62 " --> pdb=" O GLU F 42 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N GLY F 44 " --> pdb=" O PHE F 60 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N GLY F 58 " --> pdb=" O ARG F 46 " (cutoff:3.500A) removed outlier: 7.862A pdb=" N ARG F 3 " --> pdb=" O LYS F 92 " (cutoff:3.500A) removed outlier: 4.801A pdb=" N LYS F 92 " --> pdb=" O ARG F 3 " (cutoff:3.500A) removed outlier: 6.626A pdb=" N GLU F 5 " --> pdb=" O VAL F 90 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N VAL F 90 " --> pdb=" O GLU F 5 " (cutoff:3.500A) removed outlier: 6.836A pdb=" N ASN F 7 " --> pdb=" O VAL F 88 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N VAL F 88 " --> pdb=" O ASN F 7 " (cutoff:3.500A) removed outlier: 6.526A pdb=" N VAL F 9 " --> pdb=" O ARG F 86 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'F' and resid 98 through 99 Processing sheet with id=AB2, first strand: chain 'G' and resid 73 through 79 Processing sheet with id=AB3, first strand: chain 'H' and resid 23 through 27 removed outlier: 3.521A pdb=" N THR H 24 " --> pdb=" O VAL H 61 " (cutoff:3.500A) removed outlier: 3.599A pdb=" N GLU H 49 " --> pdb=" O ARG H 60 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'H' and resid 82 through 85 Processing sheet with id=AB5, first strand: chain 'H' and resid 82 through 85 removed outlier: 5.720A pdb=" N LEU H 133 " --> pdb=" O SER H 113 " (cutoff:3.500A) removed outlier: 7.187A pdb=" N SER H 113 " --> pdb=" O LEU H 133 " (cutoff:3.500A) removed outlier: 3.605A pdb=" N CYS H 135 " --> pdb=" O ILE H 111 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU H 119 " --> pdb=" O LEU H 112 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'I' and resid 4 through 10 removed outlier: 3.607A pdb=" N GLY I 8 " --> pdb=" O ALA I 15 " (cutoff:3.500A) removed outlier: 6.343A pdb=" N LYS I 25 " --> pdb=" O ALA I 61 " (cutoff:3.500A) removed outlier: 7.194A pdb=" N ILE I 63 " --> pdb=" O LYS I 25 " (cutoff:3.500A) removed outlier: 5.858A pdb=" N THR I 27 " --> pdb=" O ILE I 63 " (cutoff:3.500A) removed outlier: 6.797A pdb=" N VAL I 65 " --> pdb=" O THR I 27 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'J' and resid 39 through 48 removed outlier: 5.765A pdb=" N LEU J 71 " --> pdb=" O PRO J 39 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N ASN J 69 " --> pdb=" O PRO J 41 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N VAL J 72 " --> pdb=" O ILE J 6 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'J' and resid 39 through 48 removed outlier: 5.765A pdb=" N LEU J 71 " --> pdb=" O PRO J 39 " (cutoff:3.500A) removed outlier: 5.309A pdb=" N ASN J 69 " --> pdb=" O PRO J 41 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'K' and resid 41 through 43 removed outlier: 7.954A pdb=" N VAL K 80 " --> pdb=" O LYS K 106 " (cutoff:3.500A) removed outlier: 7.035A pdb=" N ILE K 108 " --> pdb=" O VAL K 80 " (cutoff:3.500A) removed outlier: 6.973A pdb=" N VAL K 82 " --> pdb=" O ILE K 108 " (cutoff:3.500A) removed outlier: 5.515A pdb=" N ASP K 110 " --> pdb=" O VAL K 82 " (cutoff:3.500A) removed outlier: 6.276A pdb=" N VAL K 84 " --> pdb=" O ASP K 110 " (cutoff:3.500A) removed outlier: 3.777A pdb=" N LEU R 85 " --> pdb=" O ASP K 110 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'L' and resid 82 through 85 removed outlier: 4.999A pdb=" N CYS L 37 " --> pdb=" O ARG L 59 " (cutoff:3.500A) removed outlier: 6.269A pdb=" N ARG L 59 " --> pdb=" O CYS L 37 " (cutoff:3.500A) removed outlier: 3.701A pdb=" N VAL L 39 " --> pdb=" O LYS L 57 " (cutoff:3.500A) removed outlier: 4.323A pdb=" N TYR L 98 " --> pdb=" O THR L 67 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'P' and resid 50 through 51 removed outlier: 5.439A pdb=" N LYS P 35 " --> pdb=" O VAL P 21 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N VAL P 21 " --> pdb=" O LYS P 35 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'Q' and resid 5 through 12 removed outlier: 12.628A pdb=" N LEU Q 6 " --> pdb=" O GLN Q 26 " (cutoff:3.500A) removed outlier: 11.662A pdb=" N GLN Q 26 " --> pdb=" O LEU Q 6 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N GLY Q 8 " --> pdb=" O GLU Q 24 " (cutoff:3.500A) removed outlier: 7.721A pdb=" N GLU Q 24 " --> pdb=" O GLY Q 8 " (cutoff:3.500A) removed outlier: 6.148A pdb=" N VAL Q 10 " --> pdb=" O LEU Q 22 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N LEU Q 22 " --> pdb=" O VAL Q 10 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N SER Q 12 " --> pdb=" O THR Q 20 " (cutoff:3.500A) removed outlier: 8.616A pdb=" N LYS Q 69 " --> pdb=" O LYS Q 41 " (cutoff:3.500A) removed outlier: 7.152A pdb=" N LEU Q 43 " --> pdb=" O LYS Q 69 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N PHE Q 71 " --> pdb=" O LEU Q 43 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N VAL Q 73 " --> pdb=" O HIS Q 45 " (cutoff:3.500A) removed outlier: 5.721A pdb=" N ARG Q 70 " --> pdb=" O SER Q 62 " (cutoff:3.500A) removed outlier: 6.735A pdb=" N GLU Q 58 " --> pdb=" O LEU Q 74 " (cutoff:3.500A) removed outlier: 5.222A pdb=" N LEU Q 76 " --> pdb=" O VAL Q 56 " (cutoff:3.500A) removed outlier: 7.642A pdb=" N VAL Q 56 " --> pdb=" O LEU Q 76 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'S' and resid 31 through 33 Processing sheet with id=AC5, first strand: chain 'W' and resid 7 through 16 removed outlier: 6.233A pdb=" N ARG W 23 " --> pdb=" O THR W 14 " (cutoff:3.500A) removed outlier: 5.349A pdb=" N ALA W 16 " --> pdb=" O THR W 21 " (cutoff:3.500A) removed outlier: 7.126A pdb=" N THR W 21 " --> pdb=" O ALA W 16 " (cutoff:3.500A) removed outlier: 3.694A pdb=" N VAL W 24 " --> pdb=" O ILE W 32 " (cutoff:3.500A) removed outlier: 4.013A pdb=" N ILE W 32 " --> pdb=" O VAL W 24 " (cutoff:3.500A) removed outlier: 8.184A pdb=" N ILE W 67 " --> pdb=" O LEU W 33 " (cutoff:3.500A) removed outlier: 7.233A pdb=" N TYR W 35 " --> pdb=" O ILE W 67 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N ARG W 66 " --> pdb=" O GLU W 56 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'X' and resid 25 through 30 removed outlier: 3.567A pdb=" N GLY X 27 " --> pdb=" O VAL X 18 " (cutoff:3.500A) removed outlier: 7.741A pdb=" N ALA X 57 " --> pdb=" O GLN X 15 " (cutoff:3.500A) removed outlier: 5.880A pdb=" N ARG X 17 " --> pdb=" O ALA X 57 " (cutoff:3.500A) removed outlier: 7.545A pdb=" N ILE X 59 " --> pdb=" O ARG X 17 " (cutoff:3.500A) removed outlier: 7.093A pdb=" N VAL X 19 " --> pdb=" O ILE X 59 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N VAL X 56 " --> pdb=" O VAL X 48 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'X' and resid 85 through 90 removed outlier: 3.789A pdb=" N MET X 121 " --> pdb=" O PHE X 90 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'X' and resid 85 through 90 removed outlier: 3.789A pdb=" N MET X 121 " --> pdb=" O PHE X 90 " (cutoff:3.500A) 921 hydrogen bonds defined for protein. 2631 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 1340 hydrogen bonds 2274 hydrogen bond angles 0 basepair planarities 502 basepair parallelities 865 stacking parallelities Total time for adding SS restraints: 41.43 Time building geometry restraints manager: 24.43 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.50: 39894 1.50 - 1.79: 18252 1.79 - 2.08: 106 2.08 - 2.36: 0 2.36 - 2.65: 1 Bond restraints: 58253 Sorted by residual: bond pdb=" O3' G A 927 " pdb=" P G A 928 " ideal model delta sigma weight residual 1.607 2.653 -1.046 1.50e-02 4.44e+03 4.86e+03 bond pdb=" N ARG R 18 " pdb=" CA ARG R 18 " ideal model delta sigma weight residual 1.457 1.514 -0.056 1.29e-02 6.01e+03 1.89e+01 bond pdb=" CA PRO G 58 " pdb=" C PRO G 58 " ideal model delta sigma weight residual 1.520 1.561 -0.041 9.50e-03 1.11e+04 1.87e+01 bond pdb=" N VAL S 67 " pdb=" CA VAL S 67 " ideal model delta sigma weight residual 1.456 1.497 -0.040 9.50e-03 1.11e+04 1.81e+01 bond pdb=" CA THR K 57 " pdb=" C THR K 57 " ideal model delta sigma weight residual 1.528 1.571 -0.043 1.01e-02 9.80e+03 1.81e+01 ... (remaining 58248 not shown) Histogram of bond angle deviations from ideal: 79.83 - 94.42: 4 94.42 - 109.01: 19037 109.01 - 123.61: 57215 123.61 - 138.20: 9942 138.20 - 152.79: 2 Bond angle restraints: 86200 Sorted by residual: angle pdb=" O3' G A 927 " pdb=" P G A 928 " pdb=" O5' G A 928 " ideal model delta sigma weight residual 104.00 152.15 -48.15 1.50e+00 4.44e-01 1.03e+03 angle pdb=" C LYS I 11 " pdb=" CA LYS I 11 " pdb=" CB LYS I 11 " ideal model delta sigma weight residual 110.42 152.79 -42.37 1.99e+00 2.53e-01 4.53e+02 angle pdb=" N ARG W 23 " pdb=" CA ARG W 23 " pdb=" C ARG W 23 " ideal model delta sigma weight residual 110.20 79.83 30.37 1.58e+00 4.01e-01 3.70e+02 angle pdb=" N ILE C 14 " pdb=" CA ILE C 14 " pdb=" C ILE C 14 " ideal model delta sigma weight residual 110.53 124.78 -14.25 9.40e-01 1.13e+00 2.30e+02 angle pdb=" O3' G A 266 " pdb=" C3' G A 266 " pdb=" C2' G A 266 " ideal model delta sigma weight residual 109.50 130.75 -21.25 1.50e+00 4.44e-01 2.01e+02 ... (remaining 86195 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.89: 31606 35.89 - 71.77: 4442 71.77 - 107.66: 584 107.66 - 143.54: 22 143.54 - 179.43: 45 Dihedral angle restraints: 36699 sinusoidal: 29169 harmonic: 7530 Sorted by residual: dihedral pdb=" C ALA E 21 " pdb=" N ALA E 21 " pdb=" CA ALA E 21 " pdb=" CB ALA E 21 " ideal model delta harmonic sigma weight residual -122.60 -170.07 47.47 0 2.50e+00 1.60e-01 3.61e+02 dihedral pdb=" N ALA E 21 " pdb=" C ALA E 21 " pdb=" CA ALA E 21 " pdb=" CB ALA E 21 " ideal model delta harmonic sigma weight residual 122.90 166.66 -43.76 0 2.50e+00 1.60e-01 3.06e+02 dihedral pdb=" C LYS I 11 " pdb=" N LYS I 11 " pdb=" CA LYS I 11 " pdb=" CB LYS I 11 " ideal model delta harmonic sigma weight residual -122.60 -161.51 38.91 0 2.50e+00 1.60e-01 2.42e+02 ... (remaining 36696 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.396: 10733 0.396 - 0.791: 58 0.791 - 1.187: 8 1.187 - 1.583: 1 1.583 - 1.978: 1 Chirality restraints: 10801 Sorted by residual: chirality pdb=" CA ALA E 21 " pdb=" N ALA E 21 " pdb=" C ALA E 21 " pdb=" CB ALA E 21 " both_signs ideal model delta sigma weight residual False 2.48 0.51 1.98 2.00e-01 2.50e+01 9.78e+01 chirality pdb=" CA LYS I 11 " pdb=" N LYS I 11 " pdb=" C LYS I 11 " pdb=" CB LYS I 11 " both_signs ideal model delta sigma weight residual False 2.51 1.03 1.48 2.00e-01 2.50e+01 5.45e+01 chirality pdb=" C3' G A 181 " pdb=" C4' G A 181 " pdb=" O3' G A 181 " pdb=" C2' G A 181 " both_signs ideal model delta sigma weight residual False -2.74 -1.63 -1.11 2.00e-01 2.50e+01 3.10e+01 ... (remaining 10798 not shown) Planarity restraints: 5244 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' C A 218 " 0.021 2.00e-02 2.50e+03 4.94e-02 5.48e+01 pdb=" N1 C A 218 " -0.015 2.00e-02 2.50e+03 pdb=" C2 C A 218 " 0.003 2.00e-02 2.50e+03 pdb=" O2 C A 218 " 0.051 2.00e-02 2.50e+03 pdb=" N3 C A 218 " -0.119 2.00e-02 2.50e+03 pdb=" C4 C A 218 " 0.004 2.00e-02 2.50e+03 pdb=" N4 C A 218 " 0.066 2.00e-02 2.50e+03 pdb=" C5 C A 218 " -0.002 2.00e-02 2.50e+03 pdb=" C6 C A 218 " -0.009 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' C A1445 " 0.007 2.00e-02 2.50e+03 4.89e-02 5.38e+01 pdb=" N1 C A1445 " -0.003 2.00e-02 2.50e+03 pdb=" C2 C A1445 " -0.003 2.00e-02 2.50e+03 pdb=" O2 C A1445 " 0.058 2.00e-02 2.50e+03 pdb=" N3 C A1445 " -0.120 2.00e-02 2.50e+03 pdb=" C4 C A1445 " 0.004 2.00e-02 2.50e+03 pdb=" N4 C A1445 " 0.061 2.00e-02 2.50e+03 pdb=" C5 C A1445 " -0.000 2.00e-02 2.50e+03 pdb=" C6 C A1445 " -0.004 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' C A 71 " -0.037 2.00e-02 2.50e+03 4.65e-02 4.86e+01 pdb=" N1 C A 71 " -0.001 2.00e-02 2.50e+03 pdb=" C2 C A 71 " 0.074 2.00e-02 2.50e+03 pdb=" O2 C A 71 " -0.040 2.00e-02 2.50e+03 pdb=" N3 C A 71 " 0.008 2.00e-02 2.50e+03 pdb=" C4 C A 71 " 0.070 2.00e-02 2.50e+03 pdb=" N4 C A 71 " -0.078 2.00e-02 2.50e+03 pdb=" C5 C A 71 " 0.003 2.00e-02 2.50e+03 pdb=" C6 C A 71 " 0.000 2.00e-02 2.50e+03 ... (remaining 5241 not shown) Histogram of nonbonded interaction distances: 0.87 - 1.67: 32 1.67 - 2.48: 172 2.48 - 3.29: 56064 3.29 - 4.09: 178290 4.09 - 4.90: 257714 Warning: very small nonbonded interaction distances. Nonbonded interactions: 492272 Sorted by model distance: nonbonded pdb=" O5' C A 972 " pdb=" CE LYS J 57 " model vdw 0.865 3.440 nonbonded pdb=" O5' C A 972 " pdb=" NZ LYS J 57 " model vdw 0.955 2.520 nonbonded pdb=" OP2 A A 195 " pdb="MG MG A1613 " model vdw 1.013 2.170 nonbonded pdb=" P C A 972 " pdb=" NZ LYS J 57 " model vdw 1.104 3.480 nonbonded pdb=" OP2 A A1499 " pdb="MG MG A1692 " model vdw 1.302 2.170 ... (remaining 492267 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.63 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: 0.790 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: 0.030 Extract box with map and model: 5.920 Check model and map are aligned: 0.590 Set scattering table: 0.450 Process input model: 152.180 Find NCS groups from input model: 0.900 Set up NCS constraints: 0.130 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:2.260 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 163.260 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6767 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 : 0.009 1.046 58253 Z= 0.522 Angle : 1.470 48.153 86200 Z= 0.977 Chirality : 0.122 1.978 10801 Planarity : 0.009 0.160 5244 Dihedral : 26.093 179.429 31857 Min Nonbonded Distance : 0.865 Molprobity Statistics. All-atom Clashscore : 18.49 Ramachandran Plot: Outliers : 3.61 % Allowed : 10.57 % Favored : 85.82 % Rotamer: Outliers : 20.40 % Allowed : 18.53 % Favored : 61.07 % Cbeta Deviations : 2.07 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.88 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.76 (0.14), residues: 2574 helix: 0.30 (0.14), residues: 958 sheet: -2.02 (0.24), residues: 386 loop : -3.69 (0.14), residues: 1230 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.002 TRP P 59 HIS 0.011 0.002 HIS B 140 PHE 0.024 0.003 PHE B 17 TYR 0.033 0.003 TYR O 78 ARG 0.025 0.002 ARG O 77 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1287 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 448 poor density : 839 time to evaluate : 2.564 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 448 outliers final: 92 residues processed: 1116 average time/residue: 0.6678 time to fit residues: 1143.9373 Evaluate side-chains 587 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 92 poor density : 495 time to evaluate : 2.587 Switching outliers to nearest non-outliers outliers start: 92 outliers final: 0 residues processed: 92 average time/residue: 0.6593 time to fit residues: 96.0760 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 340 optimal weight: 10.0000 chunk 305 optimal weight: 6.9990 chunk 169 optimal weight: 30.0000 chunk 104 optimal weight: 10.0000 chunk 206 optimal weight: 5.9990 chunk 163 optimal weight: 7.9990 chunk 315 optimal weight: 40.0000 chunk 122 optimal weight: 20.0000 chunk 192 optimal weight: 7.9990 chunk 235 optimal weight: 6.9990 chunk 365 optimal weight: 5.9990 overall best weight: 6.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 19 HIS ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 78 GLN B 140 HIS B 212 GLN C 28 GLN C 37 GLN C 98 ASN C 108 ASN C 123 GLN C 136 GLN ** D 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 161 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 7 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 28 ASN G 37 ASN G 51 GLN G 96 GLN G 122 HIS ** H 82 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 84 GLN K 22 HIS ** K 62 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 8 ASN L 75 HIS M 77 ASN P 65 GLN R 36 ASN S 47 HIS T 18 GLN T 75 ASN ** T 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 25 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6894 moved from start: 0.3808 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.094 58253 Z= 0.317 Angle : 0.861 13.889 86200 Z= 0.441 Chirality : 0.046 0.335 10801 Planarity : 0.007 0.115 5244 Dihedral : 24.978 177.236 26376 Min Nonbonded Distance : 1.774 Molprobity Statistics. All-atom Clashscore : 29.41 Ramachandran Plot: Outliers : 1.01 % Allowed : 9.05 % Favored : 89.94 % Rotamer: Outliers : 0.50 % Allowed : 7.60 % Favored : 91.89 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.85 (0.16), residues: 2574 helix: 0.87 (0.16), residues: 996 sheet: -1.73 (0.23), residues: 430 loop : -3.04 (0.16), residues: 1148 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.003 TRP P 48 HIS 0.009 0.002 HIS D 125 PHE 0.043 0.003 PHE J 47 TYR 0.032 0.003 TYR Q 32 ARG 0.015 0.001 ARG V 9 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 664 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 653 time to evaluate : 2.584 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 11 outliers final: 3 residues processed: 663 average time/residue: 0.6265 time to fit residues: 663.8714 Evaluate side-chains 437 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 434 time to evaluate : 2.810 Switching outliers to nearest non-outliers outliers start: 3 outliers final: 0 residues processed: 3 average time/residue: 0.4248 time to fit residues: 5.2519 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 203 optimal weight: 5.9990 chunk 113 optimal weight: 20.0000 chunk 304 optimal weight: 8.9990 chunk 249 optimal weight: 9.9990 chunk 100 optimal weight: 40.0000 chunk 366 optimal weight: 3.9990 chunk 396 optimal weight: 0.9990 chunk 326 optimal weight: 5.9990 chunk 363 optimal weight: 8.9990 chunk 124 optimal weight: 20.0000 chunk 294 optimal weight: 8.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 140 HIS C 37 GLN C 108 ASN C 110 ASN ** D 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 7 ASN ** F 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 15 ASN ** J 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 104 GLN L 8 ASN L 9 GLN ** M 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 93 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 56 GLN T 75 ASN ** T 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 43 HIS ** X 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6921 moved from start: 0.4856 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.115 58253 Z= 0.258 Angle : 0.735 12.158 86200 Z= 0.376 Chirality : 0.040 0.311 10801 Planarity : 0.007 0.119 5244 Dihedral : 24.737 179.275 26376 Min Nonbonded Distance : 1.748 Molprobity Statistics. All-atom Clashscore : 27.33 Ramachandran Plot: Outliers : 0.85 % Allowed : 9.09 % Favored : 90.05 % Rotamer: Outliers : 0.41 % Allowed : 5.46 % Favored : 94.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.70 (0.16), residues: 2574 helix: 0.63 (0.16), residues: 994 sheet: -1.43 (0.25), residues: 398 loop : -2.64 (0.17), residues: 1182 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.003 TRP V 14 HIS 0.011 0.002 HIS W 43 PHE 0.029 0.003 PHE N 16 TYR 0.026 0.002 TYR D 207 ARG 0.018 0.001 ARG F 71 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 613 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 604 time to evaluate : 2.617 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 9 outliers final: 3 residues processed: 608 average time/residue: 0.6419 time to fit residues: 629.0850 Evaluate side-chains 423 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 420 time to evaluate : 2.597 Switching outliers to nearest non-outliers outliers start: 3 outliers final: 0 residues processed: 3 average time/residue: 0.4312 time to fit residues: 5.3399 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 362 optimal weight: 20.0000 chunk 275 optimal weight: 0.0000 chunk 190 optimal weight: 10.0000 chunk 40 optimal weight: 20.0000 chunk 174 optimal weight: 4.9990 chunk 246 optimal weight: 10.0000 chunk 367 optimal weight: 40.0000 chunk 389 optimal weight: 10.0000 chunk 192 optimal weight: 10.0000 chunk 348 optimal weight: 2.9990 chunk 104 optimal weight: 10.0000 overall best weight: 5.5996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 140 HIS ** C 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 102 ASN C 108 ASN C 110 ASN ** D 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 82 HIS K 22 HIS ** K 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 8 ASN ** M 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 69 HIS T 75 ASN ** T 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6982 moved from start: 0.5569 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.142 58253 Z= 0.272 Angle : 0.714 12.355 86200 Z= 0.365 Chirality : 0.039 0.306 10801 Planarity : 0.007 0.124 5244 Dihedral : 24.665 177.367 26376 Min Nonbonded Distance : 1.825 Molprobity Statistics. All-atom Clashscore : 29.43 Ramachandran Plot: Outliers : 0.74 % Allowed : 8.16 % Favored : 91.10 % Rotamer: Outliers : 0.27 % Allowed : 5.10 % Favored : 94.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.69 (0.16), residues: 2574 helix: 0.44 (0.16), residues: 1001 sheet: -1.50 (0.24), residues: 423 loop : -2.43 (0.17), residues: 1150 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.003 TRP P 48 HIS 0.007 0.001 HIS D 125 PHE 0.045 0.003 PHE J 47 TYR 0.038 0.002 TYR F 33 ARG 0.012 0.001 ARG B 53 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 571 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 565 time to evaluate : 2.582 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 6 outliers final: 2 residues processed: 567 average time/residue: 0.5901 time to fit residues: 542.1923 Evaluate side-chains 411 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 409 time to evaluate : 2.584 Switching outliers to nearest non-outliers outliers start: 2 outliers final: 0 residues processed: 2 average time/residue: 0.4707 time to fit residues: 4.5715 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 324 optimal weight: 3.9990 chunk 221 optimal weight: 7.9990 chunk 5 optimal weight: 20.0000 chunk 290 optimal weight: 20.0000 chunk 160 optimal weight: 8.9990 chunk 332 optimal weight: 10.0000 chunk 269 optimal weight: 8.9990 chunk 0 optimal weight: 10.0000 chunk 198 optimal weight: 30.0000 chunk 349 optimal weight: 5.9990 chunk 98 optimal weight: 30.0000 overall best weight: 7.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 19 HIS ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 140 HIS C 102 ASN ** C 108 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 110 ASN C 118 GLN ** D 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 84 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 78 GLN J 13 HIS ** K 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 8 ASN ** M 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 65 GLN ** Q 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 26 ASN T 75 ASN ** T 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7073 moved from start: 0.6283 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.108 58253 Z= 0.311 Angle : 0.749 11.429 86200 Z= 0.381 Chirality : 0.040 0.321 10801 Planarity : 0.007 0.204 5244 Dihedral : 24.800 178.829 26376 Min Nonbonded Distance : 1.697 Molprobity Statistics. All-atom Clashscore : 34.66 Ramachandran Plot: Outliers : 0.78 % Allowed : 8.90 % Favored : 90.33 % Rotamer: Outliers : 0.18 % Allowed : 3.92 % Favored : 95.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.89 (0.16), residues: 2574 helix: 0.05 (0.16), residues: 1003 sheet: -1.60 (0.24), residues: 424 loop : -2.31 (0.18), residues: 1147 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.003 TRP F 62 HIS 0.009 0.002 HIS W 43 PHE 0.029 0.003 PHE D 206 TYR 0.025 0.002 TYR D 106 ARG 0.011 0.001 ARG N 57 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 525 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 521 time to evaluate : 2.694 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 4 outliers final: 2 residues processed: 522 average time/residue: 0.5889 time to fit residues: 498.0725 Evaluate side-chains 389 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 387 time to evaluate : 2.582 Switching outliers to nearest non-outliers outliers start: 2 outliers final: 0 residues processed: 2 average time/residue: 0.4545 time to fit residues: 4.5519 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 131 optimal weight: 20.0000 chunk 350 optimal weight: 2.9990 chunk 77 optimal weight: 20.0000 chunk 228 optimal weight: 5.9990 chunk 96 optimal weight: 40.0000 chunk 389 optimal weight: 8.9990 chunk 323 optimal weight: 5.9990 chunk 180 optimal weight: 8.9990 chunk 32 optimal weight: 10.0000 chunk 128 optimal weight: 30.0000 chunk 204 optimal weight: 10.0000 overall best weight: 6.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 19 HIS ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 135 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 28 GLN C 37 GLN C 102 ASN C 108 ASN ** C 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 103 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 64 GLN ** G 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 13 GLN K 22 HIS K 26 ASN ** K 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 8 ASN L 80 HIS ** M 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 65 GLN ** Q 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 75 ASN ** T 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 43 HIS ** X 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7071 moved from start: 0.6672 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.101 58253 Z= 0.286 Angle : 0.723 22.393 86200 Z= 0.366 Chirality : 0.039 0.319 10801 Planarity : 0.007 0.186 5244 Dihedral : 24.765 179.914 26376 Min Nonbonded Distance : 1.044 Molprobity Statistics. All-atom Clashscore : 32.96 Ramachandran Plot: Outliers : 0.74 % Allowed : 8.47 % Favored : 90.79 % Rotamer: Outliers : 0.09 % Allowed : 2.78 % Favored : 97.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.88 % Twisted General : 0.04 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.77 (0.16), residues: 2574 helix: 0.11 (0.16), residues: 1003 sheet: -1.59 (0.24), residues: 417 loop : -2.18 (0.18), residues: 1154 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.003 TRP X 65 HIS 0.008 0.002 HIS W 43 PHE 0.037 0.002 PHE J 47 TYR 0.030 0.002 TYR D 207 ARG 0.010 0.001 ARG Q 38 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 515 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 513 time to evaluate : 2.628 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 2 outliers final: 1 residues processed: 514 average time/residue: 0.5884 time to fit residues: 491.8427 Evaluate side-chains 383 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 382 time to evaluate : 2.559 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.4582 time to fit residues: 3.7312 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 375 optimal weight: 8.9990 chunk 43 optimal weight: 20.0000 chunk 222 optimal weight: 6.9990 chunk 284 optimal weight: 2.9990 chunk 220 optimal weight: 5.9990 chunk 328 optimal weight: 0.8980 chunk 217 optimal weight: 9.9990 chunk 388 optimal weight: 0.9990 chunk 243 optimal weight: 9.9990 chunk 236 optimal weight: 20.0000 chunk 179 optimal weight: 30.0000 overall best weight: 3.5788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 16 HIS B 19 HIS ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 94 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 102 ASN C 108 ASN ** D 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 82 HIS ** J 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 13 GLN K 22 HIS ** K 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 8 ASN ** M 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 75 ASN ** T 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6983 moved from start: 0.6860 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.064 58253 Z= 0.201 Angle : 0.662 21.816 86200 Z= 0.334 Chirality : 0.036 0.272 10801 Planarity : 0.006 0.183 5244 Dihedral : 24.565 177.866 26376 Min Nonbonded Distance : 1.222 Molprobity Statistics. All-atom Clashscore : 27.55 Ramachandran Plot: Outliers : 0.70 % Allowed : 8.51 % Favored : 90.79 % Rotamer: Outliers : 0.00 % Allowed : 2.05 % Favored : 97.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.88 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.63 (0.16), residues: 2574 helix: 0.17 (0.16), residues: 1009 sheet: -1.47 (0.25), residues: 416 loop : -2.06 (0.18), residues: 1149 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.021 0.002 TRP X 65 HIS 0.013 0.001 HIS W 43 PHE 0.022 0.002 PHE D 206 TYR 0.054 0.002 TYR F 33 ARG 0.009 0.001 ARG H 12 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 531 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 531 time to evaluate : 2.720 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 531 average time/residue: 0.5887 time to fit residues: 509.8483 Evaluate side-chains 385 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 385 time to evaluate : 2.600 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 3.1776 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 240 optimal weight: 20.0000 chunk 155 optimal weight: 5.9990 chunk 231 optimal weight: 6.9990 chunk 117 optimal weight: 20.0000 chunk 76 optimal weight: 20.0000 chunk 75 optimal weight: 10.0000 chunk 246 optimal weight: 40.0000 chunk 264 optimal weight: 9.9990 chunk 192 optimal weight: 40.0000 chunk 36 optimal weight: 20.0000 chunk 305 optimal weight: 7.9990 overall best weight: 8.1992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 19 HIS B 40 HIS ** B 78 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 102 ASN C 108 ASN C 118 GLN ** C 139 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 11 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 57 GLN ** F 64 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 22 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 8 ASN ** M 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 75 ASN ** T 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7122 moved from start: 0.7260 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.114 58253 Z= 0.339 Angle : 0.766 20.395 86200 Z= 0.386 Chirality : 0.041 0.336 10801 Planarity : 0.007 0.179 5244 Dihedral : 24.769 179.018 26376 Min Nonbonded Distance : 0.859 Molprobity Statistics. All-atom Clashscore : 38.01 Ramachandran Plot: Outliers : 0.62 % Allowed : 8.82 % Favored : 90.56 % Rotamer: Outliers : 0.00 % Allowed : 1.91 % Favored : 98.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.88 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.87 (0.16), residues: 2574 helix: -0.11 (0.16), residues: 1001 sheet: -1.62 (0.24), residues: 418 loop : -2.09 (0.18), residues: 1155 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.003 TRP X 65 HIS 0.006 0.002 HIS D 125 PHE 0.026 0.003 PHE J 47 TYR 0.042 0.003 TYR D 207 ARG 0.014 0.001 ARG D 76 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 485 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 485 time to evaluate : 2.598 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 485 average time/residue: 0.5747 time to fit residues: 457.7942 Evaluate side-chains 358 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 358 time to evaluate : 2.570 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 2.9582 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 353 optimal weight: 6.9990 chunk 372 optimal weight: 6.9990 chunk 339 optimal weight: 10.0000 chunk 361 optimal weight: 5.9990 chunk 217 optimal weight: 7.9990 chunk 157 optimal weight: 10.0000 chunk 284 optimal weight: 0.9990 chunk 111 optimal weight: 30.0000 chunk 327 optimal weight: 10.0000 chunk 342 optimal weight: 9.9990 chunk 360 optimal weight: 0.0470 overall best weight: 4.2086 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 19 HIS B 78 GLN B 94 ASN B 140 HIS B 212 GLN C 102 ASN C 108 ASN C 110 ASN ** D 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 57 GLN H 15 ASN H 78 GLN ** J 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 22 HIS ** K 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 8 ASN ** M 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 65 GLN T 26 ASN ** T 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 75 ASN ** T 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7018 moved from start: 0.7380 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 58253 Z= 0.217 Angle : 0.673 11.987 86200 Z= 0.341 Chirality : 0.037 0.284 10801 Planarity : 0.006 0.104 5244 Dihedral : 24.578 179.389 26376 Min Nonbonded Distance : 1.053 Molprobity Statistics. All-atom Clashscore : 29.18 Ramachandran Plot: Outliers : 0.58 % Allowed : 8.24 % Favored : 91.18 % Rotamer: Outliers : 0.00 % Allowed : 1.00 % Favored : 99.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.88 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.72 (0.16), residues: 2574 helix: 0.02 (0.16), residues: 994 sheet: -1.51 (0.24), residues: 427 loop : -2.01 (0.18), residues: 1153 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP X 65 HIS 0.011 0.002 HIS B 140 PHE 0.043 0.002 PHE B 17 TYR 0.036 0.002 TYR I 4 ARG 0.009 0.001 ARG Q 38 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 487 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 487 time to evaluate : 2.662 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 487 average time/residue: 0.5791 time to fit residues: 466.3041 Evaluate side-chains 362 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 362 time to evaluate : 2.602 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 2.9408 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 237 optimal weight: 8.9990 chunk 382 optimal weight: 1.9990 chunk 233 optimal weight: 30.0000 chunk 181 optimal weight: 0.8980 chunk 266 optimal weight: 6.9990 chunk 401 optimal weight: 0.6980 chunk 369 optimal weight: 9.9990 chunk 319 optimal weight: 10.0000 chunk 33 optimal weight: 20.0000 chunk 246 optimal weight: 20.0000 chunk 196 optimal weight: 0.0670 overall best weight: 2.1322 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 19 HIS B 212 GLN C 102 ASN C 108 ASN C 118 GLN ** D 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 13 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 62 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 8 ASN ** M 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 45 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 75 ASN ** T 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 43 HIS ** X 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6936 moved from start: 0.7516 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.078 58253 Z= 0.175 Angle : 0.650 11.716 86200 Z= 0.329 Chirality : 0.035 0.267 10801 Planarity : 0.005 0.096 5244 Dihedral : 24.384 179.771 26376 Min Nonbonded Distance : 1.133 Molprobity Statistics. All-atom Clashscore : 25.39 Ramachandran Plot: Outliers : 0.51 % Allowed : 8.12 % Favored : 91.38 % Rotamer: Outliers : 0.00 % Allowed : 0.41 % Favored : 99.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.88 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.70 (0.16), residues: 2574 helix: -0.01 (0.16), residues: 990 sheet: -1.49 (0.24), residues: 433 loop : -1.95 (0.18), residues: 1151 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP X 65 HIS 0.011 0.001 HIS N 49 PHE 0.038 0.003 PHE B 55 TYR 0.037 0.002 TYR I 4 ARG 0.008 0.001 ARG Q 38 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5148 Ramachandran restraints generated. 2574 Oldfield, 0 Emsley, 2574 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 503 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 503 time to evaluate : 2.648 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 503 average time/residue: 0.5663 time to fit residues: 472.8119 Evaluate side-chains 376 residues out of total 2200 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 376 time to evaluate : 2.628 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 2.9393 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 403 random chunks: chunk 253 optimal weight: 20.0000 chunk 340 optimal weight: 4.9990 chunk 97 optimal weight: 30.0000 chunk 294 optimal weight: 1.9990 chunk 47 optimal weight: 20.0000 chunk 88 optimal weight: 20.0000 chunk 320 optimal weight: 5.9990 chunk 134 optimal weight: 20.0000 chunk 328 optimal weight: 2.9990 chunk 40 optimal weight: 20.0000 chunk 58 optimal weight: 10.0000 overall best weight: 5.1992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 19 HIS B 212 GLN C 102 ASN C 108 ASN C 110 ASN ** D 129 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 160 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 130 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 57 GLN G 28 ASN I 58 HIS K 22 HIS ** K 104 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 8 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 77 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 49 HIS ** T 73 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 75 ASN ** T 90 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 100 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 105 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3417 r_free = 0.3417 target = 0.047756 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3100 r_free = 0.3100 target = 0.038562 restraints weight = 495334.152| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 67)----------------| | r_work = 0.3145 r_free = 0.3145 target = 0.039905 restraints weight = 206346.837| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 57)----------------| | r_work = 0.3172 r_free = 0.3172 target = 0.040718 restraints weight = 116412.535| |-----------------------------------------------------------------------------| r_work (final): 0.3163 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3163 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3163 r_free = 0.3163 target_work(ls_wunit_k1) = 0.040 | | occupancies: max = 1.00 min = 0.63 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3163 r_free = 0.3163 target_work(ls_wunit_k1) = 0.040 | | occupancies: max = 1.00 min = 0.21 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3163 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8327 moved from start: 0.7700 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.088 58253 Z= 0.248 Angle : 0.682 14.233 86200 Z= 0.344 Chirality : 0.037 0.279 10801 Planarity : 0.006 0.095 5244 Dihedral : 24.474 179.121 26376 Min Nonbonded Distance : 1.032 Molprobity Statistics. All-atom Clashscore : 31.83 Ramachandran Plot: Outliers : 0.54 % Allowed : 8.51 % Favored : 90.95 % Rotamer: Outliers : 0.00 % Allowed : 0.68 % Favored : 99.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.88 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.76 (0.16), residues: 2574 helix: -0.09 (0.16), residues: 1000 sheet: -1.41 (0.24), residues: 423 loop : -2.01 (0.18), residues: 1151 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.002 TRP X 65 HIS 0.009 0.001 HIS I 58 PHE 0.037 0.002 PHE B 55 TYR 0.029 0.002 TYR I 4 ARG 0.009 0.001 ARG D 76 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 9910.36 seconds wall clock time: 177 minutes 45.81 seconds (10665.81 seconds total)