Starting phenix.real_space_refine (version: dev) on Thu Dec 15 12:38:58 2022 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7syg_25527/12_2022/7syg_25527.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7syg_25527/12_2022/7syg_25527.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/7syg_25527/12_2022/7syg_25527.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7syg_25527/12_2022/7syg_25527.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7syg_25527/12_2022/7syg_25527.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7syg_25527/12_2022/7syg_25527.pdb" } resolution = 4.3 write_initial_geo_file = False refinement { macro_cycles = 10 } 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 ------------------------------------------------------------------------------- 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= 0.002 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 Convert atoms to be neutral Process input model Symmetric amino acids flipped Residue "B ASP 6": "OD1" <-> "OD2" Residue "B ASP 14": "OD1" <-> "OD2" Residue "B GLU 35": "OE1" <-> "OE2" Residue "B PHE 90": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 156": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 202": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C TYR 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C GLU 230": "OE1" <-> "OE2" Residue "D GLU 146": "OE1" <-> "OE2" Residue "D GLU 268": "OE1" <-> "OE2" Residue "E PHE 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 167": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 165": "OE1" <-> "OE2" Residue "G GLU 43": "OE1" <-> "OE2" Residue "H ASP 19": "OD1" <-> "OD2" Residue "H ASP 39": "OD1" <-> "OD2" Residue "H GLU 205": "OE1" <-> "OE2" Residue "I PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J TYR 198": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K GLU 59": "OE1" <-> "OE2" Residue "K GLU 73": "OE1" <-> "OE2" Residue "K TYR 96": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ASP 26": "OD1" <-> "OD2" Residue "L GLU 34": "OE1" <-> "OE2" Residue "L PHE 67": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "M GLU 49": "OE1" <-> "OE2" Residue "M ASP 91": "OD1" <-> "OD2" Residue "M ASP 119": "OD1" <-> "OD2" Residue "O GLU 35": "OE1" <-> "OE2" Residue "O ASP 83": "OD1" <-> "OD2" Residue "O TYR 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 25": "OE1" <-> "OE2" Residue "P PHE 34": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "P GLU 51": "OE1" <-> "OE2" Residue "R PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 115": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R ASP 116": "OD1" <-> "OD2" Residue "T PHE 9": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T GLU 65": "OE1" <-> "OE2" Residue "V ASP 78": "OD1" <-> "OD2" Residue "W ASP 10": "OD1" <-> "OD2" Residue "X ASP 9": "OD1" <-> "OD2" Residue "X GLU 18": "OE1" <-> "OE2" Residue "X PHE 37": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X ASP 55": "OD1" <-> "OD2" Residue "X GLU 114": "OE1" <-> "OE2" Residue "X PHE 129": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y PHE 120": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Y GLU 139": "OE1" <-> "OE2" Residue "Z GLU 39": "OE1" <-> "OE2" Residue "b ASP 52": "OD1" <-> "OD2" Residue "b ASP 94": "OD1" <-> "OD2" Residue "c GLU 13": "OE1" <-> "OE2" Residue "c ASP 34": "OD1" <-> "OD2" Residue "c GLU 75": "OE1" <-> "OE2" Residue "d GLU 33": "OE1" <-> "OE2" Residue "h TYR 52": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h PHE 65": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.13s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-4807/modules/chem_data/mon_lib" Total number of atoms: 78773 Number of models: 1 Model: "" Number of chains: 38 Chain: "2" Number of atoms: 36227 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1697, 36227 Classifications: {'RNA': 1697} Modifications used: {'5*END': 1, 'rna2p_pur': 142, 'rna2p_pyr': 111, 'rna3p_pur': 755, 'rna3p_pyr': 689} Link IDs: {'rna2p': 252, 'rna3p': 1444} Chain breaks: 11 Chain: "B" Number of atoms: 1712 Number of conformers: 1 Conformer: "" Number of residues, atoms: 217, 1712 Classifications: {'peptide': 217} Link IDs: {'PTRANS': 12, 'TRANS': 204} Chain: "C" Number of atoms: 1729 Number of conformers: 1 Conformer: "" Number of residues, atoms: 213, 1729 Classifications: {'peptide': 213} Link IDs: {'PTRANS': 5, 'TRANS': 207} Chain: "D" Number of atoms: 1716 Number of conformers: 1 Conformer: "" Number of residues, atoms: 221, 1716 Classifications: {'peptide': 221} Link IDs: {'PTRANS': 12, 'TRANS': 208} Chain: "E" Number of atoms: 1768 Number of conformers: 1 Conformer: "" Number of residues, atoms: 228, 1768 Classifications: {'peptide': 228} Link IDs: {'PTRANS': 11, 'TRANS': 216} Chain: "F" Number of atoms: 2076 Number of conformers: 1 Conformer: "" Number of residues, atoms: 262, 2076 Classifications: {'peptide': 262} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 14, 'TRANS': 247} Chain: "G" Number of atoms: 1509 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1509 Classifications: {'peptide': 191} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 184} Chain: "H" Number of atoms: 1923 Number of conformers: 1 Conformer: "" Number of residues, atoms: 237, 1923 Classifications: {'peptide': 237} Link IDs: {'PTRANS': 10, 'TRANS': 226} Chain: "I" Number of atoms: 1488 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1488 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 9, 'TRANS': 175} Chain breaks: 1 Chain: "J" Number of atoms: 1686 Number of conformers: 1 Conformer: "" Number of residues, atoms: 206, 1686 Classifications: {'peptide': 206} Link IDs: {'PTRANS': 7, 'TRANS': 198} Chain: "K" Number of atoms: 1525 Number of conformers: 1 Conformer: "" Number of residues, atoms: 185, 1525 Classifications: {'peptide': 185} Link IDs: {'PTRANS': 6, 'TRANS': 178} Chain: "L" Number of atoms: 810 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 810 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 7, 'TRANS': 88} Chain: "M" Number of atoms: 1233 Number of conformers: 1 Conformer: "" Number of residues, atoms: 151, 1233 Classifications: {'peptide': 151} Link IDs: {'PTRANS': 6, 'TRANS': 144} Chain: "N" Number of atoms: 908 Number of conformers: 1 Conformer: "" Number of residues, atoms: 117, 908 Classifications: {'peptide': 117} Link IDs: {'PTRANS': 2, 'TRANS': 114} Chain: "O" Number of atoms: 1202 Number of conformers: 1 Conformer: "" Number of residues, atoms: 149, 1202 Classifications: {'peptide': 149} Link IDs: {'PTRANS': 8, 'TRANS': 140} Chain: "P" Number of atoms: 1016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 136, 1016 Classifications: {'peptide': 136} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 6, 'TRANS': 129} Chain: "Q" Number of atoms: 956 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 956 Classifications: {'peptide': 115} Link IDs: {'PTRANS': 6, 'TRANS': 108} Chain: "R" Number of atoms: 1128 Number of conformers: 1 Conformer: "" Number of residues, atoms: 142, 1128 Classifications: {'peptide': 142} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 5, 'TRANS': 135} Chain: "S" Number of atoms: 1068 Number of conformers: 1 Conformer: "" Number of residues, atoms: 132, 1068 Classifications: {'peptide': 132} Link IDs: {'PTRANS': 6, 'TRANS': 125} Chain: "T" Number of atoms: 1190 Number of conformers: 1 Conformer: "" Number of residues, atoms: 144, 1190 Classifications: {'peptide': 144} Link IDs: {'PTRANS': 3, 'TRANS': 140} Chain: "U" Number of atoms: 1107 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1107 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 4, 'TRANS': 136} Chain: "V" Number of atoms: 795 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 795 Classifications: {'peptide': 100} Link IDs: {'PTRANS': 5, 'TRANS': 94} Chain: "W" Number of atoms: 636 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 636 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 1, 'TRANS': 81} Chain: "X" Number of atoms: 1034 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 1034 Classifications: {'peptide': 129} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 2, 'TRANS': 125} Chain: "Y" Number of atoms: 1098 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1098 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 5, 'TRANS': 135} Chain: "Z" Number of atoms: 1011 Number of conformers: 1 Conformer: "" Number of residues, atoms: 124, 1011 Classifications: {'peptide': 124} Link IDs: {'PTRANS': 4, 'TRANS': 119} Chain: "a" Number of atoms: 614 Number of conformers: 1 Conformer: "" Number of residues, atoms: 77, 614 Classifications: {'peptide': 77} Link IDs: {'PTRANS': 2, 'TRANS': 74} Chain: "b" Number of atoms: 814 Number of conformers: 1 Conformer: "" Number of residues, atoms: 101, 814 Classifications: {'peptide': 101} Link IDs: {'PTRANS': 6, 'TRANS': 94} Chain: "c" Number of atoms: 651 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 651 Classifications: {'peptide': 83} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 77} Chain: "d" Number of atoms: 530 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 530 Classifications: {'peptide': 67} Link IDs: {'PTRANS': 2, 'TRANS': 64} Chain: "e" Number of atoms: 459 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 459 Classifications: {'peptide': 55} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 53} Chain: "f" Number of atoms: 457 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 457 Classifications: {'peptide': 57} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 54} Chain: "g" Number of atoms: 555 Number of conformers: 1 Conformer: "" Number of residues, atoms: 68, 555 Classifications: {'peptide': 68} Link IDs: {'PTRANS': 2, 'TRANS': 65} Chain: "h" Number of atoms: 2436 Number of conformers: 1 Conformer: "" Number of residues, atoms: 313, 2436 Classifications: {'peptide': 313} Link IDs: {'PTRANS': 10, 'TRANS': 302} Chain: "n" Number of atoms: 239 Number of conformers: 1 Conformer: "" Number of residues, atoms: 25, 239 Classifications: {'peptide': 25} Link IDs: {'TRANS': 24} Chain: "z" Number of atoms: 3465 Number of conformers: 1 Conformer: "" Number of residues, atoms: 162, 3465 Classifications: {'RNA': 162} Modifications used: {'rna2p_pur': 11, 'rna2p_pyr': 15, 'rna3p_pur': 73, 'rna3p_pyr': 63} Link IDs: {'rna2p': 25, 'rna3p': 136} Chain breaks: 1 Chain: "b" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "g" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 69343 SG CYS b 23 93.735 129.059 136.793 1.00 55.63 S ATOM 69747 SG CYS b 74 96.186 126.431 138.020 1.00 53.12 S ATOM 69766 SG CYS b 77 95.904 128.821 140.751 1.00 55.20 S ATOM 72444 SG CYS g 126 149.065 95.875 242.326 1.00205.16 S Time building chain proxies: 33.70, per 1000 atoms: 0.43 Number of scatterers: 78773 At special positions: 0 Unit cell: (236.55, 193.8, 261.25, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Zn 2 29.99 S 180 16.00 P 1858 15.00 O 19830 8.00 N 14496 7.00 C 42407 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 32.89 Conformation dependent library (CDL) restraints added in 5.6 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN b 201 " pdb="ZN ZN b 201 " - pdb=" SG CYS b 74 " pdb="ZN ZN b 201 " - pdb=" SG CYS b 23 " pdb="ZN ZN b 201 " - pdb=" SG CYS b 77 " pdb=" ZN g 200 " pdb="ZN ZN g 200 " - pdb=" SG CYS g 126 " 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 9068 Finding SS restraints... Secondary structure from input PDB file: 140 helices and 58 sheets defined 33.0% alpha, 14.2% beta 465 base pairs and 926 stacking pairs defined. Time for finding SS restraints: 22.09 Creating SS restraints... Processing helix chain 'B' and resid 13 through 22 Processing helix chain 'B' and resid 43 through 45 No H-bonds generated for 'chain 'B' and resid 43 through 45' Processing helix chain 'B' and resid 50 through 67 removed outlier: 3.613A pdb=" N THR B 54 " --> pdb=" O ASN B 50 " (cutoff:3.500A) Processing helix chain 'B' and resid 83 through 94 removed outlier: 4.253A pdb=" N VAL B 87 " --> pdb=" O GLY B 83 " (cutoff:3.500A) removed outlier: 3.903A pdb=" N LEU B 88 " --> pdb=" O GLN B 84 " (cutoff:3.500A) Processing helix chain 'B' and resid 131 through 137 Processing helix chain 'B' and resid 167 through 186 removed outlier: 3.585A pdb=" N VAL B 171 " --> pdb=" O GLY B 167 " (cutoff:3.500A) Processing helix chain 'B' and resid 198 through 203 removed outlier: 3.688A pdb=" N LEU B 201 " --> pdb=" O MET B 198 " (cutoff:3.500A) removed outlier: 3.738A pdb=" N TYR B 202 " --> pdb=" O PRO B 199 " (cutoff:3.500A) Processing helix chain 'B' and resid 206 through 217 Processing helix chain 'C' and resid 57 through 62 removed outlier: 3.953A pdb=" N GLY C 61 " --> pdb=" O ILE C 57 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N LEU C 62 " --> pdb=" O ALA C 58 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 57 through 62' Processing helix chain 'C' and resid 71 through 75 Processing helix chain 'C' and resid 106 through 113 Processing helix chain 'C' and resid 157 through 175 removed outlier: 3.904A pdb=" N VAL C 161 " --> pdb=" O GLN C 157 " (cutoff:3.500A) Processing helix chain 'C' and resid 180 through 189 removed outlier: 3.575A pdb=" N ASN C 186 " --> pdb=" O LYS C 182 " (cutoff:3.500A) Processing helix chain 'C' and resid 191 through 200 Processing helix chain 'C' and resid 224 through 232 removed outlier: 3.523A pdb=" N LEU C 228 " --> pdb=" O GLU C 224 " (cutoff:3.500A) Processing helix chain 'D' and resid 64 through 72 removed outlier: 3.611A pdb=" N ARG D 68 " --> pdb=" O THR D 64 " (cutoff:3.500A) Processing helix chain 'D' and resid 78 through 84 Processing helix chain 'D' and resid 92 through 98 Processing helix chain 'D' and resid 146 through 161 Processing helix chain 'D' and resid 207 through 216 Processing helix chain 'D' and resid 232 through 246 Processing helix chain 'D' and resid 252 through 257 removed outlier: 3.628A pdb=" N TRP D 256 " --> pdb=" O PRO D 253 " (cutoff:3.500A) removed outlier: 4.474A pdb=" N LYS D 257 " --> pdb=" O ASP D 254 " (cutoff:3.500A) Processing helix chain 'D' and resid 264 through 277 removed outlier: 5.833A pdb=" N ASP D 271 " --> pdb=" O GLN D 267 " (cutoff:3.500A) removed outlier: 5.450A pdb=" N HIS D 272 " --> pdb=" O GLU D 268 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N LYS D 275 " --> pdb=" O ASP D 271 " (cutoff:3.500A) removed outlier: 4.299A pdb=" N HIS D 277 " --> pdb=" O LEU D 273 " (cutoff:3.500A) Processing helix chain 'E' and resid 6 through 29 Processing helix chain 'E' and resid 63 through 77 Processing helix chain 'E' and resid 97 through 110 Processing helix chain 'E' and resid 114 through 130 removed outlier: 3.639A pdb=" N GLY E 130 " --> pdb=" O ILE E 126 " (cutoff:3.500A) Processing helix chain 'E' and resid 162 through 166 Processing helix chain 'F' and resid 15 through 19 Processing helix chain 'F' and resid 44 through 51 Processing helix chain 'F' and resid 59 through 67 removed outlier: 4.226A pdb=" N GLN F 67 " --> pdb=" O LYS F 63 " (cutoff:3.500A) Processing helix chain 'F' and resid 115 through 119 removed outlier: 3.647A pdb=" N ALA F 119 " --> pdb=" O PRO F 116 " (cutoff:3.500A) Processing helix chain 'F' and resid 223 through 225 No H-bonds generated for 'chain 'F' and resid 223 through 225' Processing helix chain 'F' and resid 247 through 263 Processing helix chain 'G' and resid 62 through 66 removed outlier: 3.826A pdb=" N GLN G 65 " --> pdb=" O ARG G 62 " (cutoff:3.500A) Processing helix chain 'G' and resid 67 through 75 removed outlier: 3.506A pdb=" N THR G 73 " --> pdb=" O VAL G 69 " (cutoff:3.500A) removed outlier: 3.740A pdb=" N SER G 75 " --> pdb=" O ARG G 71 " (cutoff:3.500A) Processing helix chain 'G' and resid 86 through 105 removed outlier: 3.665A pdb=" N HIS G 95 " --> pdb=" O ARG G 91 " (cutoff:3.500A) Processing helix chain 'G' and resid 107 through 120 removed outlier: 4.249A pdb=" N ASN G 118 " --> pdb=" O ASN G 114 " (cutoff:3.500A) Processing helix chain 'G' and resid 142 through 162 Processing helix chain 'G' and resid 168 through 183 removed outlier: 4.083A pdb=" N ALA G 174 " --> pdb=" O ALA G 170 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N LEU G 177 " --> pdb=" O LEU G 173 " (cutoff:3.500A) removed outlier: 3.616A pdb=" N ILE G 178 " --> pdb=" O ALA G 174 " (cutoff:3.500A) removed outlier: 3.860A pdb=" N GLY G 183 " --> pdb=" O ASN G 179 " (cutoff:3.500A) Processing helix chain 'G' and resid 188 through 203 removed outlier: 4.310A pdb=" N ASN G 203 " --> pdb=" O VAL G 199 " (cutoff:3.500A) Processing helix chain 'H' and resid 137 through 146 Processing helix chain 'H' and resid 181 through 237 removed outlier: 3.543A pdb=" N LEU H 185 " --> pdb=" O THR H 181 " (cutoff:3.500A) Processing helix chain 'I' and resid 17 through 34 removed outlier: 4.173A pdb=" N SER I 21 " --> pdb=" O ASP I 17 " (cutoff:3.500A) Processing helix chain 'I' and resid 65 through 67 No H-bonds generated for 'chain 'I' and resid 65 through 67' Processing helix chain 'I' and resid 68 through 73 Processing helix chain 'I' and resid 78 through 87 Processing helix chain 'I' and resid 117 through 120 removed outlier: 3.566A pdb=" N ARG I 120 " --> pdb=" O PRO I 117 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 117 through 120' Processing helix chain 'I' and resid 121 through 134 removed outlier: 4.155A pdb=" N VAL I 134 " --> pdb=" O LEU I 130 " (cutoff:3.500A) Processing helix chain 'I' and resid 163 through 167 removed outlier: 3.698A pdb=" N GLU I 167 " --> pdb=" O ASN I 164 " (cutoff:3.500A) Processing helix chain 'I' and resid 169 through 181 Processing helix chain 'J' and resid 106 through 117 Processing helix chain 'J' and resid 134 through 139 Processing helix chain 'J' and resid 142 through 155 removed outlier: 3.924A pdb=" N ASN J 155 " --> pdb=" O GLU J 151 " (cutoff:3.500A) Processing helix chain 'J' and resid 159 through 169 Processing helix chain 'J' and resid 192 through 207 removed outlier: 3.797A pdb=" N GLU J 196 " --> pdb=" O GLY J 192 " (cutoff:3.500A) Processing helix chain 'K' and resid 21 through 36 removed outlier: 3.586A pdb=" N LEU K 25 " --> pdb=" O GLU K 21 " (cutoff:3.500A) Processing helix chain 'K' and resid 39 through 62 removed outlier: 4.212A pdb=" N VAL K 43 " --> pdb=" O ASN K 39 " (cutoff:3.500A) Processing helix chain 'K' and resid 67 through 84 Processing helix chain 'K' and resid 93 through 100 removed outlier: 3.958A pdb=" N LEU K 98 " --> pdb=" O ASP K 95 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N LEU K 100 " --> pdb=" O ILE K 97 " (cutoff:3.500A) Processing helix chain 'K' and resid 101 through 108 removed outlier: 3.539A pdb=" N PHE K 105 " --> pdb=" O LYS K 101 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N ARG K 108 " --> pdb=" O ASP K 104 " (cutoff:3.500A) Processing helix chain 'K' and resid 109 through 117 Processing helix chain 'K' and resid 122 through 132 Processing helix chain 'K' and resid 171 through 186 removed outlier: 3.697A pdb=" N ARG K 175 " --> pdb=" O GLY K 171 " (cutoff:3.500A) Processing helix chain 'L' and resid 4 through 18 removed outlier: 3.760A pdb=" N ARG L 8 " --> pdb=" O PRO L 4 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N ILE L 9 " --> pdb=" O LYS L 5 " (cutoff:3.500A) removed outlier: 3.763A pdb=" N LYS L 17 " --> pdb=" O GLU L 13 " (cutoff:3.500A) Processing helix chain 'L' and resid 41 through 56 removed outlier: 3.881A pdb=" N VAL L 45 " --> pdb=" O PRO L 41 " (cutoff:3.500A) Processing helix chain 'L' and resid 72 through 83 Processing helix chain 'L' and resid 91 through 95 removed outlier: 3.531A pdb=" N ARG L 95 " --> pdb=" O ALA L 92 " (cutoff:3.500A) Processing helix chain 'M' and resid 48 through 53 Processing helix chain 'N' and resid 15 through 29 Processing helix chain 'N' and resid 34 through 44 Processing helix chain 'N' and resid 60 through 70 removed outlier: 3.930A pdb=" N LEU N 64 " --> pdb=" O MET N 60 " (cutoff:3.500A) Processing helix chain 'N' and resid 85 through 90 removed outlier: 3.574A pdb=" N VAL N 89 " --> pdb=" O LEU N 85 " (cutoff:3.500A) Processing helix chain 'N' and resid 120 through 130 Processing helix chain 'O' and resid 29 through 43 removed outlier: 3.816A pdb=" N VAL O 33 " --> pdb=" O THR O 29 " (cutoff:3.500A) Processing helix chain 'O' and resid 46 through 58 Processing helix chain 'O' and resid 62 through 67 removed outlier: 3.555A pdb=" N VAL O 66 " --> pdb=" O GLN O 62 " (cutoff:3.500A) Processing helix chain 'O' and resid 70 through 79 Processing helix chain 'O' and resid 85 through 105 removed outlier: 4.025A pdb=" N ARG O 104 " --> pdb=" O LYS O 100 " (cutoff:3.500A) Processing helix chain 'O' and resid 108 through 132 removed outlier: 3.724A pdb=" N LYS O 112 " --> pdb=" O ASP O 108 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ARG O 127 " --> pdb=" O HIS O 123 " (cutoff:3.500A) removed outlier: 3.958A pdb=" N TYR O 128 " --> pdb=" O ARG O 124 " (cutoff:3.500A) Processing helix chain 'P' and resid 65 through 69 removed outlier: 4.445A pdb=" N SER P 69 " --> pdb=" O ARG P 66 " (cutoff:3.500A) Processing helix chain 'P' and resid 70 through 89 removed outlier: 3.500A pdb=" N ALA P 74 " --> pdb=" O SER P 70 " (cutoff:3.500A) Processing helix chain 'P' and resid 111 through 121 Processing helix chain 'Q' and resid 21 through 27 Processing helix chain 'Q' and resid 29 through 37 removed outlier: 4.885A pdb=" N GLN Q 35 " --> pdb=" O GLU Q 31 " (cutoff:3.500A) Processing helix chain 'Q' and resid 42 through 47 removed outlier: 3.965A pdb=" N ARG Q 47 " --> pdb=" O ARG Q 43 " (cutoff:3.500A) Processing helix chain 'Q' and resid 54 through 66 Processing helix chain 'Q' and resid 86 through 90 removed outlier: 3.723A pdb=" N VAL Q 90 " --> pdb=" O PRO Q 87 " (cutoff:3.500A) Processing helix chain 'R' and resid 47 through 59 Proline residue: R 54 - end of helix Processing helix chain 'R' and resid 76 through 99 removed outlier: 3.530A pdb=" N GLN R 80 " --> pdb=" O GLY R 76 " (cutoff:3.500A) removed outlier: 3.988A pdb=" N SER R 89 " --> pdb=" O ARG R 85 " (cutoff:3.500A) Processing helix chain 'R' and resid 101 through 116 removed outlier: 4.423A pdb=" N LYS R 105 " --> pdb=" O ASP R 101 " (cutoff:3.500A) Processing helix chain 'R' and resid 117 through 120 Processing helix chain 'S' and resid 6 through 20 removed outlier: 3.716A pdb=" N LYS S 10 " --> pdb=" O THR S 6 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N VAL S 15 " --> pdb=" O LYS S 11 " (cutoff:3.500A) Processing helix chain 'S' and resid 27 through 39 removed outlier: 3.728A pdb=" N ASN S 31 " --> pdb=" O ASP S 27 " (cutoff:3.500A) Processing helix chain 'S' and resid 44 through 64 Processing helix chain 'S' and resid 99 through 108 removed outlier: 3.994A pdb=" N LEU S 108 " --> pdb=" O GLU S 104 " (cutoff:3.500A) Processing helix chain 'T' and resid 25 through 30 removed outlier: 3.885A pdb=" N ILE T 30 " --> pdb=" O ILE T 26 " (cutoff:3.500A) Processing helix chain 'T' and resid 31 through 33 No H-bonds generated for 'chain 'T' and resid 31 through 33' Processing helix chain 'T' and resid 37 through 42 removed outlier: 3.703A pdb=" N HIS T 42 " --> pdb=" O ARG T 38 " (cutoff:3.500A) Processing helix chain 'T' and resid 43 through 48 removed outlier: 3.816A pdb=" N ALA T 48 " --> pdb=" O VAL T 44 " (cutoff:3.500A) Processing helix chain 'T' and resid 60 through 73 removed outlier: 3.800A pdb=" N VAL T 64 " --> pdb=" O THR T 60 " (cutoff:3.500A) Processing helix chain 'T' and resid 74 through 78 removed outlier: 3.716A pdb=" N LYS T 78 " --> pdb=" O ARG T 75 " (cutoff:3.500A) Processing helix chain 'T' and resid 99 through 118 Processing helix chain 'T' and resid 119 through 128 Processing helix chain 'U' and resid 11 through 26 removed outlier: 3.827A pdb=" N VAL U 15 " --> pdb=" O GLN U 11 " (cutoff:3.500A) removed outlier: 4.353A pdb=" N ARG U 16 " --> pdb=" O GLN U 12 " (cutoff:3.500A) Processing helix chain 'U' and resid 52 through 67 Processing helix chain 'U' and resid 72 through 78 removed outlier: 3.654A pdb=" N ILE U 78 " --> pdb=" O SER U 74 " (cutoff:3.500A) Processing helix chain 'U' and resid 96 through 110 removed outlier: 4.119A pdb=" N ALA U 100 " --> pdb=" O SER U 96 " (cutoff:3.500A) Processing helix chain 'U' and resid 124 through 143 Processing helix chain 'V' and resid 29 through 46 Processing helix chain 'V' and resid 94 through 104 removed outlier: 3.513A pdb=" N VAL V 98 " --> pdb=" O PRO V 94 " (cutoff:3.500A) removed outlier: 3.652A pdb=" N ILE V 104 " --> pdb=" O GLN V 100 " (cutoff:3.500A) Processing helix chain 'W' and resid 56 through 63 removed outlier: 3.866A pdb=" N ARG W 60 " --> pdb=" O CYS W 56 " (cutoff:3.500A) Processing helix chain 'W' and resid 65 through 77 Processing helix chain 'X' and resid 5 through 21 Processing helix chain 'X' and resid 31 through 44 Processing helix chain 'X' and resid 86 through 94 removed outlier: 4.924A pdb=" N ASN X 92 " --> pdb=" O LYS X 88 " (cutoff:3.500A) Processing helix chain 'X' and resid 113 through 120 removed outlier: 4.097A pdb=" N ARG X 118 " --> pdb=" O GLU X 114 " (cutoff:3.500A) Processing helix chain 'Y' and resid 10 through 23 Processing helix chain 'Y' and resid 25 through 31 Processing helix chain 'Y' and resid 32 through 39 removed outlier: 3.909A pdb=" N LEU Y 36 " --> pdb=" O LEU Y 32 " (cutoff:3.500A) Processing helix chain 'Y' and resid 130 through 135 Processing helix chain 'Z' and resid 36 through 48 removed outlier: 3.602A pdb=" N ILE Z 40 " --> pdb=" O PRO Z 36 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N LYS Z 46 " --> pdb=" O GLU Z 42 " (cutoff:3.500A) Processing helix chain 'Z' and resid 78 through 85 removed outlier: 4.172A pdb=" N ASN Z 85 " --> pdb=" O TYR Z 81 " (cutoff:3.500A) Processing helix chain 'Z' and resid 87 through 94 removed outlier: 3.820A pdb=" N LEU Z 91 " --> pdb=" O PRO Z 87 " (cutoff:3.500A) Processing helix chain 'Z' and resid 103 through 117 removed outlier: 3.505A pdb=" N ARG Z 107 " --> pdb=" O SER Z 103 " (cutoff:3.500A) Processing helix chain 'Z' and resid 121 through 126 Processing helix chain 'a' and resid 53 through 62 Processing helix chain 'a' and resid 69 through 78 Processing helix chain 'a' and resid 80 through 95 Processing helix chain 'b' and resid 49 through 56 removed outlier: 3.533A pdb=" N ALA b 56 " --> pdb=" O ASP b 52 " (cutoff:3.500A) Processing helix chain 'b' and resid 74 through 81 Processing helix chain 'b' and resid 88 through 92 removed outlier: 3.647A pdb=" N ARG b 92 " --> pdb=" O ARG b 89 " (cutoff:3.500A) Processing helix chain 'c' and resid 11 through 18 Processing helix chain 'e' and resid 6 through 10 removed outlier: 4.019A pdb=" N SER e 9 " --> pdb=" O LEU e 6 " (cutoff:3.500A) removed outlier: 4.258A pdb=" N HIS e 10 " --> pdb=" O TYR e 7 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 6 through 10' Processing helix chain 'e' and resid 32 through 36 removed outlier: 3.587A pdb=" N GLY e 35 " --> pdb=" O ARG e 32 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LEU e 36 " --> pdb=" O LYS e 33 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 32 through 36' Processing helix chain 'e' and resid 39 through 46 Processing helix chain 'e' and resid 47 through 51 removed outlier: 3.704A pdb=" N ILE e 50 " --> pdb=" O ALA e 47 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N GLY e 51 " --> pdb=" O LYS e 48 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 47 through 51' Processing helix chain 'f' and resid 105 through 115 Processing helix chain 'g' and resid 101 through 106 removed outlier: 3.735A pdb=" N TYR g 105 " --> pdb=" O ALA g 101 " (cutoff:3.500A) Processing helix chain 'n' and resid 2 through 24 Processing sheet with id=AA1, first strand: chain 'B' and resid 40 through 41 removed outlier: 3.634A pdb=" N LYS B 40 " --> pdb=" O ILE B 48 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 97 through 100 removed outlier: 6.320A pdb=" N LEU B 122 " --> pdb=" O ILE B 145 " (cutoff:3.500A) removed outlier: 8.093A pdb=" N LEU B 147 " --> pdb=" O LEU B 122 " (cutoff:3.500A) removed outlier: 8.034A pdb=" N VAL B 124 " --> pdb=" O LEU B 147 " (cutoff:3.500A) removed outlier: 6.609A pdb=" N ALA B 146 " --> pdb=" O ILE B 161 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'C' and resid 46 through 47 removed outlier: 3.811A pdb=" N THR C 98 " --> pdb=" O LYS C 34 " (cutoff:3.500A) removed outlier: 7.408A pdb=" N CYS C 96 " --> pdb=" O VAL C 91 " (cutoff:3.500A) removed outlier: 7.167A pdb=" N VAL C 91 " --> pdb=" O CYS C 96 " (cutoff:3.500A) removed outlier: 7.945A pdb=" N THR C 98 " --> pdb=" O GLU C 89 " (cutoff:3.500A) removed outlier: 5.943A pdb=" N GLU C 89 " --> pdb=" O THR C 98 " (cutoff:3.500A) removed outlier: 5.557A pdb=" N PHE C 100 " --> pdb=" O ILE C 87 " (cutoff:3.500A) removed outlier: 5.650A pdb=" N ILE C 87 " --> pdb=" O PHE C 100 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N LEU C 86 " --> pdb=" O PHE C 67 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'C' and resid 46 through 47 removed outlier: 3.811A pdb=" N THR C 98 " --> pdb=" O LYS C 34 " (cutoff:3.500A) removed outlier: 3.640A pdb=" N LEU C 105 " --> pdb=" O ARG C 213 " (cutoff:3.500A) removed outlier: 8.348A pdb=" N ARG C 213 " --> pdb=" O LEU C 105 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ASP C 209 " --> pdb=" O PHE C 142 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N PHE C 211 " --> pdb=" O VAL C 140 " (cutoff:3.500A) removed outlier: 6.586A pdb=" N PHE C 138 " --> pdb=" O ARG C 213 " (cutoff:3.500A) removed outlier: 4.176A pdb=" N VAL C 215 " --> pdb=" O ARG C 136 " (cutoff:3.500A) removed outlier: 6.264A pdb=" N ARG C 136 " --> pdb=" O VAL C 215 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N CYS C 139 " --> pdb=" O ALA C 123 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ALA C 123 " --> pdb=" O CYS C 139 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'D' and resid 104 through 113 removed outlier: 5.333A pdb=" N VAL D 106 " --> pdb=" O ALA D 129 " (cutoff:3.500A) removed outlier: 6.470A pdb=" N ALA D 129 " --> pdb=" O VAL D 106 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N LYS D 108 " --> pdb=" O PHE D 127 " (cutoff:3.500A) removed outlier: 3.539A pdb=" N GLY D 140 " --> pdb=" O VAL D 128 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N ILE D 130 " --> pdb=" O GLY D 138 " (cutoff:3.500A) removed outlier: 3.833A pdb=" N VAL D 137 " --> pdb=" O VAL D 163 " (cutoff:3.500A) removed outlier: 3.670A pdb=" N VAL D 163 " --> pdb=" O VAL D 137 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'D' and resid 184 through 188 removed outlier: 3.529A pdb=" N VAL D 184 " --> pdb=" O LEU D 195 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N CYS D 188 " --> pdb=" O VAL D 191 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N SER D 225 " --> pdb=" O ARG D 194 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'E' and resid 34 through 40 removed outlier: 3.659A pdb=" N GLY E 36 " --> pdb=" O LEU E 51 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N ARG E 40 " --> pdb=" O GLU E 47 " (cutoff:3.500A) removed outlier: 4.590A pdb=" N GLU E 47 " --> pdb=" O ARG E 40 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'E' and resid 133 through 135 removed outlier: 4.112A pdb=" N GLY E 133 " --> pdb=" O MET E 189 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'E' and resid 173 through 176 removed outlier: 3.629A pdb=" N ARG E 173 " --> pdb=" O ILE E 184 " (cutoff:3.500A) removed outlier: 3.722A pdb=" N ILE E 184 " --> pdb=" O ARG E 173 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'F' and resid 42 through 43 Processing sheet with id=AB2, first strand: chain 'F' and resid 71 through 72 Processing sheet with id=AB3, first strand: chain 'F' and resid 102 through 103 removed outlier: 4.380A pdb=" N ILE F 102 " --> pdb=" O ALA F 110 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ALA F 110 " --> pdb=" O ILE F 102 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB3 Processing sheet with id=AB4, first strand: chain 'F' and resid 147 through 148 removed outlier: 3.764A pdb=" N ILE F 147 " --> pdb=" O LEU F 139 " (cutoff:3.500A) removed outlier: 3.609A pdb=" N LEU F 139 " --> pdb=" O ILE F 147 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N LYS F 128 " --> pdb=" O VAL F 140 " (cutoff:3.500A) removed outlier: 3.832A pdb=" N LYS F 122 " --> pdb=" O ILE F 162 " (cutoff:3.500A) removed outlier: 3.916A pdb=" N ILE F 162 " --> pdb=" O LYS F 122 " (cutoff:3.500A) removed outlier: 6.976A pdb=" N THR F 159 " --> pdb=" O PHE F 172 " (cutoff:3.500A) removed outlier: 4.643A pdb=" N PHE F 172 " --> pdb=" O THR F 159 " (cutoff:3.500A) removed outlier: 6.885A pdb=" N GLN F 161 " --> pdb=" O THR F 170 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'F' and resid 217 through 221 removed outlier: 7.556A pdb=" N VAL F 207 " --> pdb=" O ARG F 198 " (cutoff:3.500A) removed outlier: 5.054A pdb=" N ARG F 198 " --> pdb=" O VAL F 207 " (cutoff:3.500A) removed outlier: 7.006A pdb=" N HIS F 209 " --> pdb=" O THR F 196 " (cutoff:3.500A) removed outlier: 3.632A pdb=" N GLY F 193 " --> pdb=" O CYS F 181 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'F' and resid 229 through 230 removed outlier: 3.602A pdb=" N LYS F 230 " --> pdb=" O LYS F 233 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N LYS F 233 " --> pdb=" O LYS F 230 " (cutoff:3.500A) No H-bonds generated for sheet with id=AB6 Processing sheet with id=AB7, first strand: chain 'G' and resid 123 through 126 removed outlier: 3.949A pdb=" N ASP G 124 " --> pdb=" O VAL G 139 " (cutoff:3.500A) removed outlier: 8.347A pdb=" N ALA G 138 " --> pdb=" O ASN d 45 " (cutoff:3.500A) removed outlier: 8.612A pdb=" N LYS d 47 " --> pdb=" O ALA G 138 " (cutoff:3.500A) removed outlier: 6.913A pdb=" N ASP G 140 " --> pdb=" O LYS d 47 " (cutoff:3.500A) removed outlier: 4.493A pdb=" N ARG d 44 " --> pdb=" O VAL d 30 " (cutoff:3.500A) removed outlier: 4.109A pdb=" N VAL d 30 " --> pdb=" O ARG d 44 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N GLY d 19 " --> pdb=" O GLN d 29 " (cutoff:3.500A) removed outlier: 5.641A pdb=" N ARG d 31 " --> pdb=" O VAL d 17 " (cutoff:3.500A) removed outlier: 5.659A pdb=" N VAL d 17 " --> pdb=" O ARG d 31 " (cutoff:3.500A) removed outlier: 3.934A pdb=" N ALA d 12 " --> pdb=" O LEU d 56 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'H' and resid 12 through 16 removed outlier: 3.510A pdb=" N ILE H 113 " --> pdb=" O SER H 6 " (cutoff:3.500A) removed outlier: 6.862A pdb=" N LEU H 106 " --> pdb=" O ASP H 57 " (cutoff:3.500A) removed outlier: 7.047A pdb=" N ASP H 57 " --> pdb=" O LEU H 106 " (cutoff:3.500A) removed outlier: 6.827A pdb=" N VAL H 108 " --> pdb=" O GLY H 55 " (cutoff:3.500A) removed outlier: 4.681A pdb=" N GLY H 55 " --> pdb=" O VAL H 108 " (cutoff:3.500A) removed outlier: 5.832A pdb=" N ASN H 110 " --> pdb=" O SER H 53 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N VAL H 49 " --> pdb=" O VAL H 114 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'H' and resid 72 through 77 removed outlier: 3.790A pdb=" N LYS H 93 " --> pdb=" O LEU H 77 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'H' and resid 160 through 162 removed outlier: 4.318A pdb=" N LYS H 160 " --> pdb=" O LYS H 172 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N LYS H 172 " --> pdb=" O LYS H 160 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'I' and resid 47 through 51 removed outlier: 7.961A pdb=" N LYS I 58 " --> pdb=" O HIS I 91 " (cutoff:3.500A) removed outlier: 9.171A pdb=" N VAL I 93 " --> pdb=" O LYS I 58 " (cutoff:3.500A) removed outlier: 6.928A pdb=" N ILE I 60 " --> pdb=" O VAL I 93 " (cutoff:3.500A) removed outlier: 7.704A pdb=" N ILE I 95 " --> pdb=" O ILE I 60 " (cutoff:3.500A) removed outlier: 5.988A pdb=" N ILE I 62 " --> pdb=" O ILE I 95 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'I' and resid 184 through 188 removed outlier: 6.443A pdb=" N ARG I 152 " --> pdb=" O ASP I 184 " (cutoff:3.500A) removed outlier: 7.755A pdb=" N ASN I 186 " --> pdb=" O ARG I 152 " (cutoff:3.500A) removed outlier: 6.092A pdb=" N ILE I 154 " --> pdb=" O ASN I 186 " (cutoff:3.500A) removed outlier: 7.538A pdb=" N GLU I 188 " --> pdb=" O ILE I 154 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N VAL I 156 " --> pdb=" O GLU I 188 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N GLY I 141 " --> pdb=" O HIS I 157 " (cutoff:3.500A) removed outlier: 4.446A pdb=" N LYS I 142 " --> pdb=" O ASP X 54 " (cutoff:3.500A) removed outlier: 3.625A pdb=" N ILE X 52 " --> pdb=" O ILE I 144 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'J' and resid 3 through 4 removed outlier: 3.712A pdb=" N ILE J 3 " --> pdb=" O GLY J 30 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'J' and resid 43 through 47 removed outlier: 3.683A pdb=" N VAL J 46 " --> pdb=" O LYS J 54 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'J' and resid 64 through 67 removed outlier: 3.589A pdb=" N ARG J 74 " --> pdb=" O PHE J 65 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'J' and resid 78 through 84 removed outlier: 6.655A pdb=" N LEU J 103 " --> pdb=" O ILE J 79 " (cutoff:3.500A) removed outlier: 5.372A pdb=" N VAL J 81 " --> pdb=" O ILE J 101 " (cutoff:3.500A) removed outlier: 8.028A pdb=" N ILE J 101 " --> pdb=" O VAL J 81 " (cutoff:3.500A) removed outlier: 4.187A pdb=" N CYS J 100 " --> pdb=" O ILE J 175 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'K' and resid 135 through 137 Processing sheet with id=AC9, first strand: chain 'L' and resid 22 through 24 removed outlier: 3.928A pdb=" N ALA L 23 " --> pdb=" O PHE L 67 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N PHE L 67 " --> pdb=" O ALA L 23 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'M' and resid 72 through 79 removed outlier: 7.103A pdb=" N VAL M 87 " --> pdb=" O THR M 78 " (cutoff:3.500A) removed outlier: 8.450A pdb=" N SER M 110 " --> pdb=" O PHE M 140 " (cutoff:3.500A) removed outlier: 8.517A pdb=" N VAL M 142 " --> pdb=" O SER M 110 " (cutoff:3.500A) removed outlier: 7.787A pdb=" N HIS M 112 " --> pdb=" O VAL M 142 " (cutoff:3.500A) removed outlier: 8.886A pdb=" N LYS M 144 " --> pdb=" O HIS M 112 " (cutoff:3.500A) removed outlier: 7.213A pdb=" N THR M 127 " --> pdb=" O LEU M 143 " (cutoff:3.500A) removed outlier: 5.449A pdb=" N VAL M 145 " --> pdb=" O ILE M 125 " (cutoff:3.500A) removed outlier: 7.684A pdb=" N ILE M 125 " --> pdb=" O VAL M 145 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'M' and resid 91 through 95 Processing sheet with id=AD3, first strand: chain 'N' and resid 32 through 33 removed outlier: 3.755A pdb=" N VAL N 110 " --> pdb=" O ALA N 32 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'N' and resid 52 through 53 removed outlier: 6.681A pdb=" N LEU N 52 " --> pdb=" O VAL N 79 " (cutoff:3.500A) No H-bonds generated for sheet with id=AD4 Processing sheet with id=AD5, first strand: chain 'P' and resid 34 through 35 removed outlier: 3.832A pdb=" N CYS P 54 " --> pdb=" O VAL P 44 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'P' and resid 34 through 35 removed outlier: 4.658A pdb=" N LEU P 93 " --> pdb=" O ILE P 126 " (cutoff:3.500A) removed outlier: 5.112A pdb=" N ARG P 128 " --> pdb=" O LEU P 93 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'Q' and resid 76 through 78 removed outlier: 7.697A pdb=" N VAL Q 76 " --> pdb=" O GLY Q 95 " (cutoff:3.500A) removed outlier: 8.675A pdb=" N TYR Q 97 " --> pdb=" O VAL Q 76 " (cutoff:3.500A) removed outlier: 9.002A pdb=" N THR Q 78 " --> pdb=" O TYR Q 97 " (cutoff:3.500A) removed outlier: 4.089A pdb=" N THR Q 101 " --> pdb=" O ASN Q 98 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'R' and resid 11 through 13 removed outlier: 3.515A pdb=" N THR R 20 " --> pdb=" O LYS R 73 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'R' and resid 33 through 34 Processing sheet with id=AE1, first strand: chain 'S' and resid 96 through 98 Processing sheet with id=AE2, first strand: chain 'U' and resid 81 through 82 Processing sheet with id=AE3, first strand: chain 'U' and resid 113 through 115 Processing sheet with id=AE4, first strand: chain 'V' and resid 59 through 66 removed outlier: 3.712A pdb=" N LYS V 59 " --> pdb=" O ILE V 84 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ILE V 84 " --> pdb=" O LYS V 59 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N THR V 65 " --> pdb=" O ASP V 78 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ASP V 78 " --> pdb=" O THR V 65 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N HIS V 85 " --> pdb=" O SER V 26 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N SER V 26 " --> pdb=" O HIS V 85 " (cutoff:3.500A) removed outlier: 4.204A pdb=" N THR V 25 " --> pdb=" O GLU V 111 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'V' and resid 59 through 66 removed outlier: 3.712A pdb=" N LYS V 59 " --> pdb=" O ILE V 84 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ILE V 84 " --> pdb=" O LYS V 59 " (cutoff:3.500A) removed outlier: 3.706A pdb=" N THR V 65 " --> pdb=" O ASP V 78 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N ASP V 78 " --> pdb=" O THR V 65 " (cutoff:3.500A) removed outlier: 3.979A pdb=" N HIS V 85 " --> pdb=" O SER V 26 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N SER V 26 " --> pdb=" O HIS V 85 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'W' and resid 35 through 36 Processing sheet with id=AE7, first strand: chain 'X' and resid 71 through 74 removed outlier: 3.681A pdb=" N LEU X 126 " --> pdb=" O VAL X 103 " (cutoff:3.500A) removed outlier: 7.554A pdb=" N VAL X 103 " --> pdb=" O LEU X 126 " (cutoff:3.500A) removed outlier: 5.072A pdb=" N PHE X 128 " --> pdb=" O PHE X 101 " (cutoff:3.500A) removed outlier: 7.303A pdb=" N PHE X 101 " --> pdb=" O PHE X 128 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'Y' and resid 80 through 82 removed outlier: 7.454A pdb=" N ARG Y 71 " --> pdb=" O LEU Y 52 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N LEU Y 52 " --> pdb=" O ARG Y 71 " (cutoff:3.500A) removed outlier: 6.931A pdb=" N GLU Y 99 " --> pdb=" O VAL Y 125 " (cutoff:3.500A) removed outlier: 4.543A pdb=" N VAL Y 125 " --> pdb=" O GLU Y 99 " (cutoff:3.500A) removed outlier: 6.722A pdb=" N LEU Y 101 " --> pdb=" O VAL Y 123 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'Y' and resid 57 through 58 removed outlier: 3.627A pdb=" N VAL Y 57 " --> pdb=" O ARG Y 67 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N ARG Y 67 " --> pdb=" O VAL Y 57 " (cutoff:3.500A) No H-bonds generated for sheet with id=AE9 Processing sheet with id=AF1, first strand: chain 'Z' and resid 6 through 15 removed outlier: 4.620A pdb=" N PHE Z 12 " --> pdb=" O GLN Z 22 " (cutoff:3.500A) removed outlier: 7.202A pdb=" N GLN Z 22 " --> pdb=" O PHE Z 12 " (cutoff:3.500A) removed outlier: 5.493A pdb=" N THR Z 14 " --> pdb=" O ARG Z 20 " (cutoff:3.500A) removed outlier: 7.092A pdb=" N ARG Z 20 " --> pdb=" O THR Z 14 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N MET Z 23 " --> pdb=" O GLY Z 73 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLY Z 71 " --> pdb=" O ILE Z 25 " (cutoff:3.500A) removed outlier: 7.152A pdb=" N LYS Z 68 " --> pdb=" O THR Z 62 " (cutoff:3.500A) removed outlier: 4.981A pdb=" N THR Z 62 " --> pdb=" O LYS Z 68 " (cutoff:3.500A) removed outlier: 6.615A pdb=" N THR Z 70 " --> pdb=" O PHE Z 60 " (cutoff:3.500A) removed outlier: 4.320A pdb=" N PHE Z 60 " --> pdb=" O THR Z 70 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N PHE Z 72 " --> pdb=" O PHE Z 58 " (cutoff:3.500A) removed outlier: 3.844A pdb=" N PHE Z 58 " --> pdb=" O PHE Z 72 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'b' and resid 20 through 22 Processing sheet with id=AF3, first strand: chain 'b' and resid 36 through 43 removed outlier: 3.818A pdb=" N VAL b 40 " --> pdb=" O VAL b 69 " (cutoff:3.500A) removed outlier: 4.206A pdb=" N VAL b 69 " --> pdb=" O VAL b 40 " (cutoff:3.500A) removed outlier: 3.972A pdb=" N ARG b 42 " --> pdb=" O LEU b 67 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'c' and resid 44 through 47 removed outlier: 3.713A pdb=" N THR c 44 " --> pdb=" O VAL c 35 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N MET c 33 " --> pdb=" O VAL c 46 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ASP c 34 " --> pdb=" O ARG c 80 " (cutoff:3.500A) removed outlier: 3.656A pdb=" N ARG c 80 " --> pdb=" O ASP c 34 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'c' and resid 64 through 65 Processing sheet with id=AF6, first strand: chain 'g' and resid 133 through 134 removed outlier: 3.861A pdb=" N TYR g 140 " --> pdb=" O ALA g 133 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'h' and resid 5 through 6 Processing sheet with id=AF8, first strand: chain 'h' and resid 21 through 22 removed outlier: 3.816A pdb=" N LEU h 32 " --> pdb=" O ALA h 22 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'h' and resid 66 through 71 removed outlier: 3.695A pdb=" N VAL h 70 " --> pdb=" O LEU h 79 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LEU h 79 " --> pdb=" O VAL h 70 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N ARG h 88 " --> pdb=" O SER h 80 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'h' and resid 108 through 111 removed outlier: 3.531A pdb=" N ILE h 120 " --> pdb=" O TRP h 132 " (cutoff:3.500A) removed outlier: 3.922A pdb=" N LYS h 130 " --> pdb=" O SER h 122 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE h 129 " --> pdb=" O VAL h 142 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N TYR h 140 " --> pdb=" O LEU h 131 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'h' and resid 153 through 156 removed outlier: 3.727A pdb=" N ILE h 165 " --> pdb=" O TRP h 177 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'h' and resid 206 through 208 Processing sheet with id=AG4, first strand: chain 'h' and resid 236 through 241 removed outlier: 4.967A pdb=" N ALA h 238 " --> pdb=" O ALA h 251 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N CYS h 240 " --> pdb=" O CYS h 249 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N CYS h 249 " --> pdb=" O CYS h 240 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ALA h 250 " --> pdb=" O LYS h 257 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N LYS h 257 " --> pdb=" O ALA h 250 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N ILE h 256 " --> pdb=" O LEU h 270 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N LEU h 270 " --> pdb=" O ILE h 256 " (cutoff:3.500A) 1306 hydrogen bonds defined for protein. 3726 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 1177 hydrogen bonds 2016 hydrogen bond angles 0 basepair planarities 465 basepair parallelities 926 stacking parallelities Total time for adding SS restraints: 61.29 Time building geometry restraints manager: 35.63 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 16307 1.33 - 1.46: 29566 1.46 - 1.58: 34269 1.58 - 1.70: 3703 1.70 - 1.82: 274 Bond restraints: 84119 Sorted by residual: bond pdb=" C ILE C 189 " pdb=" N PRO C 190 " ideal model delta sigma weight residual 1.334 1.384 -0.050 2.34e-02 1.83e+03 4.61e+00 bond pdb=" C3' U 2 688 " pdb=" O3' U 2 688 " ideal model delta sigma weight residual 1.427 1.458 -0.031 1.50e-02 4.44e+03 4.29e+00 bond pdb=" O3' C 21116 " pdb=" P C 21117 " ideal model delta sigma weight residual 1.607 1.638 -0.031 1.50e-02 4.44e+03 4.23e+00 bond pdb=" N MET F 19 " pdb=" CA MET F 19 " ideal model delta sigma weight residual 1.457 1.483 -0.025 1.29e-02 6.01e+03 3.89e+00 bond pdb=" C3' G 2 752 " pdb=" O3' G 2 752 " ideal model delta sigma weight residual 1.427 1.456 -0.029 1.50e-02 4.44e+03 3.75e+00 ... (remaining 84114 not shown) Histogram of bond angle deviations from ideal: 98.47 - 105.92: 10497 105.92 - 113.38: 49079 113.38 - 120.84: 36541 120.84 - 128.29: 23555 128.29 - 135.75: 2798 Bond angle restraints: 122470 Sorted by residual: angle pdb=" C PRO C 190 " pdb=" N ASP C 191 " pdb=" CA ASP C 191 " ideal model delta sigma weight residual 121.08 131.13 -10.05 1.64e+00 3.72e-01 3.75e+01 angle pdb=" C ILE M 96 " pdb=" N ARG M 97 " pdb=" CA ARG M 97 " ideal model delta sigma weight residual 121.54 132.20 -10.66 1.91e+00 2.74e-01 3.12e+01 angle pdb=" C3' U 2 688 " pdb=" O3' U 2 688 " pdb=" P U 2 689 " ideal model delta sigma weight residual 120.20 128.20 -8.00 1.50e+00 4.44e-01 2.84e+01 angle pdb=" C ASP G 26 " pdb=" N ASP G 27 " pdb=" CA ASP G 27 " ideal model delta sigma weight residual 122.46 129.82 -7.36 1.41e+00 5.03e-01 2.73e+01 angle pdb=" C ILE F 72 " pdb=" N ASP F 73 " pdb=" CA ASP F 73 " ideal model delta sigma weight residual 122.46 129.75 -7.29 1.41e+00 5.03e-01 2.67e+01 ... (remaining 122465 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.94: 45189 35.94 - 71.89: 1549 71.89 - 107.83: 117 107.83 - 143.77: 9 143.77 - 179.72: 27 Dihedral angle restraints: 46891 sinusoidal: 32833 harmonic: 14058 Sorted by residual: dihedral pdb=" O4' U 21624 " pdb=" C1' U 21624 " pdb=" N1 U 21624 " pdb=" C2 U 21624 " ideal model delta sinusoidal sigma weight residual -160.00 18.03 -178.03 1 1.50e+01 4.44e-03 8.53e+01 dihedral pdb=" O4' C 21303 " pdb=" C1' C 21303 " pdb=" N1 C 21303 " pdb=" C2 C 21303 " ideal model delta sinusoidal sigma weight residual -160.00 11.25 -171.25 1 1.50e+01 4.44e-03 8.48e+01 dihedral pdb=" O4' C 21139 " pdb=" C1' C 21139 " pdb=" N1 C 21139 " pdb=" C2 C 21139 " ideal model delta sinusoidal sigma weight residual -160.00 7.39 -167.39 1 1.50e+01 4.44e-03 8.43e+01 ... (remaining 46888 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.071: 14001 0.071 - 0.143: 1085 0.143 - 0.214: 85 0.214 - 0.286: 18 0.286 - 0.357: 7 Chirality restraints: 15196 Sorted by residual: chirality pdb=" CB VAL R 100 " pdb=" CA VAL R 100 " pdb=" CG1 VAL R 100 " pdb=" CG2 VAL R 100 " both_signs ideal model delta sigma weight residual False -2.63 -2.27 -0.36 2.00e-01 2.50e+01 3.19e+00 chirality pdb=" C3' G 2 383 " pdb=" C4' G 2 383 " pdb=" O3' G 2 383 " pdb=" C2' G 2 383 " both_signs ideal model delta sigma weight residual False -2.48 -2.14 -0.33 2.00e-01 2.50e+01 2.80e+00 chirality pdb=" C3' U z 160 " pdb=" C4' U z 160 " pdb=" O3' U z 160 " pdb=" C2' U z 160 " both_signs ideal model delta sigma weight residual False -2.48 -2.14 -0.33 2.00e-01 2.50e+01 2.79e+00 ... (remaining 15193 not shown) Planarity restraints: 8635 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1' C 21753 " -0.040 2.00e-02 2.50e+03 3.03e-02 2.06e+01 pdb=" N1 C 21753 " 0.045 2.00e-02 2.50e+03 pdb=" C2 C 21753 " -0.050 2.00e-02 2.50e+03 pdb=" O2 C 21753 " 0.040 2.00e-02 2.50e+03 pdb=" N3 C 21753 " -0.001 2.00e-02 2.50e+03 pdb=" C4 C 21753 " -0.013 2.00e-02 2.50e+03 pdb=" N4 C 21753 " -0.004 2.00e-02 2.50e+03 pdb=" C5 C 21753 " 0.009 2.00e-02 2.50e+03 pdb=" C6 C 21753 " 0.014 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1' G 21779 " 0.019 2.00e-02 2.50e+03 1.91e-02 1.09e+01 pdb=" N9 G 21779 " -0.022 2.00e-02 2.50e+03 pdb=" C8 G 21779 " -0.009 2.00e-02 2.50e+03 pdb=" N7 G 21779 " -0.003 2.00e-02 2.50e+03 pdb=" C5 G 21779 " 0.000 2.00e-02 2.50e+03 pdb=" C6 G 21779 " 0.019 2.00e-02 2.50e+03 pdb=" O6 G 21779 " -0.005 2.00e-02 2.50e+03 pdb=" N1 G 21779 " -0.005 2.00e-02 2.50e+03 pdb=" C2 G 21779 " 0.042 2.00e-02 2.50e+03 pdb=" N2 G 21779 " -0.035 2.00e-02 2.50e+03 pdb=" N3 G 21779 " -0.000 2.00e-02 2.50e+03 pdb=" C4 G 21779 " -0.001 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C ASP B 206 " -0.051 5.00e-02 4.00e+02 7.67e-02 9.42e+00 pdb=" N PRO B 207 " 0.133 5.00e-02 4.00e+02 pdb=" CA PRO B 207 " -0.040 5.00e-02 4.00e+02 pdb=" CD PRO B 207 " -0.042 5.00e-02 4.00e+02 ... (remaining 8632 not shown) Histogram of nonbonded interaction distances: 2.26 - 2.79: 16286 2.79 - 3.31: 63502 3.31 - 3.84: 148815 3.84 - 4.37: 168152 4.37 - 4.90: 249713 Nonbonded interactions: 646468 Sorted by model distance: nonbonded pdb=" O2' G 21611 " pdb=" O GLN T 87 " model vdw 2.257 2.440 nonbonded pdb=" O PHE h 65 " pdb=" OG SER h 82 " model vdw 2.269 2.440 nonbonded pdb=" OP1 U 21549 " pdb=" OH TYR e 34 " model vdw 2.282 2.440 nonbonded pdb=" O2 U 21329 " pdb=" O6 G 21500 " model vdw 2.283 2.432 nonbonded pdb=" O2' C 2 930 " pdb=" OP1 G 21104 " model vdw 2.289 2.440 ... (remaining 646463 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 Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Zn 2 6.06 5 P 1858 5.49 5 S 180 5.16 5 C 42407 2.51 5 N 14496 2.21 5 O 19830 1.98 5 sf(0) = scattering factor at diffraction angle 0. Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 4.090 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: 0.060 Extract box with map and model: 18.600 Check model and map are aligned: 0.900 Convert atoms to be neutral: 0.530 Process input model: 225.960 Find NCS groups from input model: 1.870 Set up NCS constraints: 0.240 Set refine NCS operators: 0.000 Set scattering table: 0.030 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:2.900 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 255.190 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6538 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 : 0.003 0.077 84119 Z= 0.185 Angle : 0.744 14.166 122470 Z= 0.358 Chirality : 0.039 0.357 15196 Planarity : 0.006 0.106 8635 Dihedral : 15.604 179.716 37823 Min Nonbonded Distance : 2.257 Molprobity Statistics. All-atom Clashscore : 4.92 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.14 % Favored : 94.84 % Rotamer Outliers : 0.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.54 (0.11), residues: 4821 helix: -1.53 (0.11), residues: 1459 sheet: -0.61 (0.20), residues: 698 loop : -2.11 (0.11), residues: 2664 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 627 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 627 time to evaluate : 4.752 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 0 outliers final: 0 residues processed: 627 average time/residue: 0.7456 time to fit residues: 802.3112 Evaluate side-chains 423 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 423 time to evaluate : 4.757 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 5.7572 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 659 random chunks: chunk 556 optimal weight: 10.0000 chunk 499 optimal weight: 0.7980 chunk 277 optimal weight: 9.9990 chunk 170 optimal weight: 0.9980 chunk 336 optimal weight: 5.9990 chunk 266 optimal weight: 5.9990 chunk 516 optimal weight: 0.8980 chunk 199 optimal weight: 9.9990 chunk 314 optimal weight: 20.0000 chunk 384 optimal weight: 4.9990 chunk 598 optimal weight: 9.9990 overall best weight: 2.7384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 33 GLN C 118 GLN E 56 GLN E 179 GLN ** F 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 138 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 11 GLN X 5 ASN X 24 GLN Z 94 HIS a 103 HIS ** h 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6603 moved from start: 0.1271 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.057 84119 Z= 0.151 Angle : 0.525 9.756 122470 Z= 0.265 Chirality : 0.033 0.264 15196 Planarity : 0.004 0.069 8635 Dihedral : 15.201 179.700 27708 Min Nonbonded Distance : 2.063 Molprobity Statistics. All-atom Clashscore : 9.44 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.56 % Favored : 95.42 % Rotamer Outliers : 0.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % 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: -1.60 (0.11), residues: 4821 helix: -0.02 (0.13), residues: 1475 sheet: -0.31 (0.20), residues: 698 loop : -1.95 (0.11), residues: 2648 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 513 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 509 time to evaluate : 5.435 Fit side-chains revert: symmetry clash outliers start: 4 outliers final: 2 residues processed: 511 average time/residue: 0.6927 time to fit residues: 620.1093 Evaluate side-chains 391 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 389 time to evaluate : 4.800 Switching outliers to nearest non-outliers outliers start: 2 outliers final: 0 residues processed: 2 average time/residue: 0.5884 time to fit residues: 8.0157 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 659 random chunks: chunk 332 optimal weight: 8.9990 chunk 185 optimal weight: 9.9990 chunk 498 optimal weight: 20.0000 chunk 407 optimal weight: 4.9990 chunk 165 optimal weight: 30.0000 chunk 599 optimal weight: 20.0000 chunk 647 optimal weight: 30.0000 chunk 533 optimal weight: 9.9990 chunk 594 optimal weight: 4.9990 chunk 204 optimal weight: 2.9990 chunk 480 optimal weight: 10.0000 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 118 GLN F 8 HIS ** F 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 98 ASN F 216 ASN G 114 ASN ** I 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 88 ASN K 124 HIS ** L 32 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 42 ASN ** L 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 24 HIS W 2 GLN W 21 ASN X 24 GLN X 82 GLN Y 61 GLN c 49 HIS e 45 GLN g 139 HIS ** h 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6752 moved from start: 0.2762 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.116 84119 Z= 0.271 Angle : 0.680 10.793 122470 Z= 0.344 Chirality : 0.039 0.331 15196 Planarity : 0.006 0.101 8635 Dihedral : 15.882 179.817 27708 Min Nonbonded Distance : 2.054 Molprobity Statistics. All-atom Clashscore : 15.15 Ramachandran Plot: Outliers : 0.02 % Allowed : 7.20 % Favored : 92.78 % Rotamer Outliers : 0.19 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % 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: -1.72 (0.11), residues: 4821 helix: -0.02 (0.13), residues: 1461 sheet: -0.91 (0.19), residues: 726 loop : -1.92 (0.11), residues: 2634 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 484 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 476 time to evaluate : 4.807 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 8 outliers final: 2 residues processed: 484 average time/residue: 0.7292 time to fit residues: 618.2178 Evaluate side-chains 359 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 357 time to evaluate : 4.720 Switching outliers to nearest non-outliers outliers start: 2 outliers final: 0 residues processed: 2 average time/residue: 0.5424 time to fit residues: 7.7651 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 659 random chunks: chunk 592 optimal weight: 10.0000 chunk 450 optimal weight: 0.0670 chunk 311 optimal weight: 5.9990 chunk 66 optimal weight: 10.0000 chunk 286 optimal weight: 8.9990 chunk 402 optimal weight: 6.9990 chunk 601 optimal weight: 9.9990 chunk 636 optimal weight: 0.0770 chunk 314 optimal weight: 4.9990 chunk 570 optimal weight: 7.9990 chunk 171 optimal weight: 10.0000 overall best weight: 3.6282 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 33 GLN C 118 GLN ** F 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 81 HIS ** I 68 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 138 ASN K 134 HIS ** P 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 118 GLN X 5 ASN X 24 GLN X 82 GLN g 139 HIS ** h 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** h 178 ASN ** h 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6718 moved from start: 0.2777 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.053 84119 Z= 0.167 Angle : 0.551 12.734 122470 Z= 0.278 Chirality : 0.035 0.278 15196 Planarity : 0.004 0.073 8635 Dihedral : 15.636 179.359 27708 Min Nonbonded Distance : 2.106 Molprobity Statistics. All-atom Clashscore : 12.47 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.14 % Favored : 94.84 % Rotamer Outliers : 0.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % 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: -1.41 (0.12), residues: 4821 helix: 0.46 (0.14), residues: 1465 sheet: -0.78 (0.19), residues: 726 loop : -1.86 (0.11), residues: 2630 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 481 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 480 time to evaluate : 4.849 Fit side-chains revert: symmetry clash outliers start: 1 outliers final: 1 residues processed: 481 average time/residue: 0.7079 time to fit residues: 597.0757 Evaluate side-chains 374 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 373 time to evaluate : 4.679 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.5361 time to fit residues: 6.5929 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 659 random chunks: chunk 530 optimal weight: 9.9990 chunk 361 optimal weight: 8.9990 chunk 9 optimal weight: 20.0000 chunk 474 optimal weight: 20.0000 chunk 262 optimal weight: 20.0000 chunk 543 optimal weight: 2.9990 chunk 440 optimal weight: 20.0000 chunk 0 optimal weight: 20.0000 chunk 325 optimal weight: 2.9990 chunk 571 optimal weight: 9.9990 chunk 160 optimal weight: 30.0000 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 33 GLN C 118 GLN ** F 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 216 ASN H 81 HIS I 68 GLN L 42 ASN L 84 HIS ** P 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 24 GLN X 70 ASN X 82 GLN Z 22 GLN ** Z 89 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 296 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 22 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6792 moved from start: 0.3497 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.108 84119 Z= 0.277 Angle : 0.679 14.060 122470 Z= 0.342 Chirality : 0.039 0.331 15196 Planarity : 0.006 0.069 8635 Dihedral : 16.124 179.199 27708 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 16.21 Ramachandran Plot: Outliers : 0.02 % Allowed : 7.51 % Favored : 92.47 % Rotamer Outliers : 0.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % 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: -1.70 (0.12), residues: 4821 helix: 0.20 (0.13), residues: 1453 sheet: -1.07 (0.18), residues: 765 loop : -1.98 (0.11), residues: 2603 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 446 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 445 time to evaluate : 4.826 Fit side-chains outliers start: 1 outliers final: 1 residues processed: 446 average time/residue: 0.7153 time to fit residues: 557.0486 Evaluate side-chains 352 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 351 time to evaluate : 4.745 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.5400 time to fit residues: 6.6509 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 659 random chunks: chunk 214 optimal weight: 4.9990 chunk 573 optimal weight: 8.9990 chunk 125 optimal weight: 30.0000 chunk 373 optimal weight: 5.9990 chunk 157 optimal weight: 20.0000 chunk 637 optimal weight: 9.9990 chunk 529 optimal weight: 5.9990 chunk 295 optimal weight: 10.0000 chunk 53 optimal weight: 20.0000 chunk 210 optimal weight: 20.0000 chunk 334 optimal weight: 10.0000 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 33 GLN C 118 GLN ** F 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 67 GLN ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 83 GLN ** V 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 21 ASN X 24 GLN X 70 ASN X 82 GLN Z 89 HIS ** h 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6804 moved from start: 0.3903 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.004 0.085 84119 Z= 0.273 Angle : 0.675 10.081 122470 Z= 0.340 Chirality : 0.040 0.339 15196 Planarity : 0.005 0.065 8635 Dihedral : 16.294 179.061 27708 Min Nonbonded Distance : 2.057 Molprobity Statistics. All-atom Clashscore : 16.01 Ramachandran Plot: Outliers : 0.02 % Allowed : 6.60 % Favored : 93.38 % Rotamer Outliers : 0.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % 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: -1.87 (0.11), residues: 4821 helix: 0.07 (0.13), residues: 1451 sheet: -1.30 (0.18), residues: 766 loop : -2.04 (0.11), residues: 2604 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 447 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 445 time to evaluate : 4.805 Fit side-chains outliers start: 2 outliers final: 1 residues processed: 447 average time/residue: 0.7115 time to fit residues: 553.6202 Evaluate side-chains 352 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 351 time to evaluate : 4.678 Switching outliers to nearest non-outliers outliers start: 1 outliers final: 0 residues processed: 1 average time/residue: 0.5264 time to fit residues: 6.6124 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 659 random chunks: chunk 614 optimal weight: 0.0980 chunk 71 optimal weight: 20.0000 chunk 363 optimal weight: 8.9990 chunk 465 optimal weight: 9.9990 chunk 360 optimal weight: 7.9990 chunk 536 optimal weight: 9.9990 chunk 356 optimal weight: 0.5980 chunk 635 optimal weight: 6.9990 chunk 397 optimal weight: 2.9990 chunk 387 optimal weight: 0.1980 chunk 293 optimal weight: 30.0000 overall best weight: 2.1784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 33 GLN ** C 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 13 GLN O 62 GLN ** P 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 24 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 48 GLN ** S 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** W 21 ASN X 24 GLN X 82 GLN ** h 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6742 moved from start: 0.3704 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.040 84119 Z= 0.143 Angle : 0.546 10.114 122470 Z= 0.277 Chirality : 0.034 0.245 15196 Planarity : 0.004 0.063 8635 Dihedral : 15.915 179.036 27708 Min Nonbonded Distance : 2.119 Molprobity Statistics. All-atom Clashscore : 12.91 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.62 % Favored : 94.36 % Rotamer Outliers : 0.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % 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: -1.42 (0.12), residues: 4821 helix: 0.60 (0.14), residues: 1449 sheet: -0.95 (0.18), residues: 787 loop : -1.91 (0.12), residues: 2585 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 494 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 492 time to evaluate : 4.777 Fit side-chains revert: symmetry clash outliers start: 2 outliers final: 0 residues processed: 494 average time/residue: 0.7152 time to fit residues: 615.7030 Evaluate side-chains 366 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 366 time to evaluate : 4.698 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 5.7071 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 659 random chunks: chunk 392 optimal weight: 1.9990 chunk 253 optimal weight: 0.0970 chunk 379 optimal weight: 10.0000 chunk 191 optimal weight: 9.9990 chunk 124 optimal weight: 30.0000 chunk 123 optimal weight: 20.0000 chunk 403 optimal weight: 9.9990 chunk 432 optimal weight: 0.4980 chunk 314 optimal weight: 10.0000 chunk 59 optimal weight: 10.0000 chunk 499 optimal weight: 8.9990 overall best weight: 4.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 33 GLN C 118 GLN ** C 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 24 GLN ** d 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 41 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 296 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6771 moved from start: 0.3855 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.003 0.070 84119 Z= 0.190 Angle : 0.582 12.661 122470 Z= 0.294 Chirality : 0.036 0.283 15196 Planarity : 0.005 0.083 8635 Dihedral : 15.955 179.814 27708 Min Nonbonded Distance : 2.078 Molprobity Statistics. All-atom Clashscore : 13.94 Ramachandran Plot: Outliers : 0.02 % Allowed : 6.62 % Favored : 93.36 % Rotamer Outliers : 0.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % 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: -1.44 (0.12), residues: 4821 helix: 0.60 (0.14), residues: 1453 sheet: -0.90 (0.18), residues: 774 loop : -1.96 (0.11), residues: 2594 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 448 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 447 time to evaluate : 4.835 Fit side-chains revert: symmetry clash outliers start: 1 outliers final: 0 residues processed: 447 average time/residue: 0.7123 time to fit residues: 563.5620 Evaluate side-chains 361 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 361 time to evaluate : 4.822 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 5.6744 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 659 random chunks: chunk 577 optimal weight: 20.0000 chunk 608 optimal weight: 20.0000 chunk 555 optimal weight: 0.4980 chunk 591 optimal weight: 2.9990 chunk 356 optimal weight: 3.9990 chunk 257 optimal weight: 0.6980 chunk 464 optimal weight: 7.9990 chunk 181 optimal weight: 7.9990 chunk 534 optimal weight: 4.9990 chunk 559 optimal weight: 5.9990 chunk 589 optimal weight: 8.9990 overall best weight: 2.6386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 33 GLN ** C 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 101 HIS ** K 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 24 GLN ** d 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 41 GLN ** h 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6739 moved from start: 0.3801 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.051 84119 Z= 0.147 Angle : 0.537 9.109 122470 Z= 0.272 Chirality : 0.034 0.261 15196 Planarity : 0.004 0.062 8635 Dihedral : 15.788 179.678 27708 Min Nonbonded Distance : 2.126 Molprobity Statistics. All-atom Clashscore : 12.75 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.89 % Favored : 94.09 % Rotamer Outliers : 0.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % 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: -1.28 (0.12), residues: 4821 helix: 0.73 (0.14), residues: 1465 sheet: -0.83 (0.18), residues: 777 loop : -1.85 (0.12), residues: 2579 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 469 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 468 time to evaluate : 4.827 Fit side-chains revert: symmetry clash revert: symmetry clash outliers start: 1 outliers final: 0 residues processed: 468 average time/residue: 0.7315 time to fit residues: 600.1883 Evaluate side-chains 372 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 372 time to evaluate : 4.749 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 5.5979 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 659 random chunks: chunk 388 optimal weight: 10.0000 chunk 625 optimal weight: 40.0000 chunk 382 optimal weight: 6.9990 chunk 296 optimal weight: 2.9990 chunk 435 optimal weight: 0.6980 chunk 656 optimal weight: 30.0000 chunk 604 optimal weight: 0.8980 chunk 522 optimal weight: 20.0000 chunk 54 optimal weight: 20.0000 chunk 403 optimal weight: 0.0060 chunk 320 optimal weight: 8.9990 overall best weight: 2.3200 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 33 GLN ** F 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 24 GLN Y 20 GLN b 72 HIS ** d 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 296 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6730 moved from start: 0.3777 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.002 0.045 84119 Z= 0.140 Angle : 0.527 11.567 122470 Z= 0.266 Chirality : 0.034 0.254 15196 Planarity : 0.004 0.091 8635 Dihedral : 15.684 179.542 27708 Min Nonbonded Distance : 2.120 Molprobity Statistics. All-atom Clashscore : 12.49 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.93 % Favored : 94.05 % Rotamer Outliers : 0.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.16 (0.12), residues: 4821 helix: 0.83 (0.14), residues: 1464 sheet: -0.81 (0.19), residues: 756 loop : -1.76 (0.12), residues: 2601 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9642 Ramachandran restraints generated. 4821 Oldfield, 0 Emsley, 4821 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 464 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 463 time to evaluate : 4.779 Fit side-chains revert: symmetry clash outliers start: 1 outliers final: 0 residues processed: 463 average time/residue: 0.7069 time to fit residues: 581.8856 Evaluate side-chains 376 residues out of total 4218 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 376 time to evaluate : 4.891 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 5.8216 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 659 random chunks: chunk 415 optimal weight: 9.9990 chunk 556 optimal weight: 10.0000 chunk 160 optimal weight: 30.0000 chunk 482 optimal weight: 6.9990 chunk 77 optimal weight: 20.0000 chunk 145 optimal weight: 30.0000 chunk 523 optimal weight: 9.9990 chunk 219 optimal weight: 10.0000 chunk 537 optimal weight: 8.9990 chunk 66 optimal weight: 10.0000 chunk 96 optimal weight: 20.0000 overall best weight: 9.1992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 33 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 40 ASN C 118 GLN C 124 HIS ** F 36 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 101 HIS G 137 GLN ** G 203 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 13 GLN I 165 ASN ** K 140 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 66 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 75 ASN ** N 82 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 113 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 79 HIS ** S 127 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 92 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 24 GLN Y 20 GLN Y 31 HIS ** b 72 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 29 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 41 GLN f 110 GLN ** h 133 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 196 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 215 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 226 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3685 r_free = 0.3685 target = 0.074539 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3308 r_free = 0.3308 target = 0.061194 restraints weight = 477483.048| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3311 r_free = 0.3311 target = 0.061497 restraints weight = 361148.647| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.061566 restraints weight = 260444.673| |-----------------------------------------------------------------------------| r_work (final): 0.3298 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6790 moved from start: 0.4545 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd. rmsZ for bonds and angles. Bond : 0.006 0.114 84119 Z= 0.358 Angle : 0.796 10.383 122470 Z= 0.397 Chirality : 0.044 0.387 15196 Planarity : 0.006 0.081 8635 Dihedral : 16.581 179.939 27708 Min Nonbonded Distance : 1.984 Molprobity Statistics. All-atom Clashscore : 18.86 Ramachandran Plot: Outliers : 0.02 % Allowed : 9.06 % Favored : 90.91 % Rotamer Outliers : 0.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 1.03 % 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: -1.86 (0.11), residues: 4821 helix: 0.03 (0.13), residues: 1442 sheet: -1.16 (0.19), residues: 739 loop : -2.04 (0.11), residues: 2640 =============================================================================== Job complete usr+sys time: 10741.33 seconds wall clock time: 194 minutes 48.66 seconds (11688.66 seconds total)