Starting phenix.real_space_refine on Sun Feb 18 11:11:40 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7n0d_24104/02_2024/7n0d_24104_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7n0d_24104/02_2024/7n0d_24104.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.5 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7n0d_24104/02_2024/7n0d_24104.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7n0d_24104/02_2024/7n0d_24104.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7n0d_24104/02_2024/7n0d_24104_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7n0d_24104/02_2024/7n0d_24104_updated.pdb" } resolution = 2.5 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.003 sd= 0.087 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 7 Type Number sf(0) Gaussians Zn 20 6.06 5 P 76 5.49 5 Mg 6 5.21 5 S 208 5.16 5 C 13632 2.51 5 N 3694 2.21 5 O 4210 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 60": "OE1" <-> "OE2" Residue "B TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B TYR 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 76": "NH1" <-> "NH2" Residue "B GLU 77": "OE1" <-> "OE2" Residue "B GLU 78": "OE1" <-> "OE2" Residue "B GLU 99": "OE1" <-> "OE2" Residue "B ASP 126": "OD1" <-> "OD2" Residue "B ASP 144": "OD1" <-> "OD2" Residue "B ASP 172": "OD1" <-> "OD2" Residue "B GLU 204": "OE1" <-> "OE2" Residue "B ASP 258": "OD1" <-> "OD2" Residue "B ASP 273": "OD1" <-> "OD2" Residue "B GLU 284": "OE1" <-> "OE2" Residue "B TYR 368": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B GLU 453": "OE1" <-> "OE2" Residue "B GLU 490": "OE1" <-> "OE2" Residue "B TYR 491": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ASP 515": "OD1" <-> "OD2" Residue "C TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ASP 64": "OD1" <-> "OD2" Residue "D ASP 41": "OD1" <-> "OD2" Residue "D ARG 76": "NH1" <-> "NH2" Residue "D GLU 78": "OE1" <-> "OE2" Residue "D ASP 273": "OD1" <-> "OD2" Residue "D GLU 284": "OE1" <-> "OE2" Residue "D ASP 291": "OD1" <-> "OD2" Residue "D ASP 301": "OD1" <-> "OD2" Residue "D ASP 324": "OD1" <-> "OD2" Residue "D ASP 375": "OD1" <-> "OD2" Residue "D ASP 379": "OD1" <-> "OD2" Residue "D ASP 390": "OD1" <-> "OD2" Residue "D PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D GLU 490": "OE1" <-> "OE2" Residue "D TYR 517": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E GLU 60": "OE1" <-> "OE2" Residue "F TYR 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 64": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 76": "NH1" <-> "NH2" Residue "F GLU 77": "OE1" <-> "OE2" Residue "F GLU 78": "OE1" <-> "OE2" Residue "F GLU 99": "OE1" <-> "OE2" Residue "F ASP 126": "OD1" <-> "OD2" Residue "F ASP 144": "OD1" <-> "OD2" Residue "F ASP 172": "OD1" <-> "OD2" Residue "F GLU 204": "OE1" <-> "OE2" Residue "F ASP 258": "OD1" <-> "OD2" Residue "F ASP 273": "OD1" <-> "OD2" Residue "F GLU 284": "OE1" <-> "OE2" Residue "F TYR 368": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F GLU 453": "OE1" <-> "OE2" Residue "F GLU 490": "OE1" <-> "OE2" Residue "F TYR 491": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ASP 515": "OD1" <-> "OD2" Residue "G TYR 30": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ASP 64": "OD1" <-> "OD2" Residue "H ASP 41": "OD1" <-> "OD2" Residue "H ARG 76": "NH1" <-> "NH2" Residue "H GLU 78": "OE1" <-> "OE2" Residue "H ASP 273": "OD1" <-> "OD2" Residue "H GLU 284": "OE1" <-> "OE2" Residue "H ASP 291": "OD1" <-> "OD2" Residue "H ASP 301": "OD1" <-> "OD2" Residue "H ASP 324": "OD1" <-> "OD2" Residue "H ASP 375": "OD1" <-> "OD2" Residue "H ASP 379": "OD1" <-> "OD2" Residue "H ASP 390": "OD1" <-> "OD2" Residue "H PHE 445": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H GLU 490": "OE1" <-> "OE2" Residue "H TYR 517": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.06s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 21846 Number of models: 1 Model: "" Number of chains: 26 Chain: "A" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 955 Classifications: {'peptide': 131} Link IDs: {'PTRANS': 7, 'TRANS': 123} Chain: "B" Number of atoms: 4085 Number of conformers: 1 Conformer: "" Number of residues, atoms: 512, 4085 Classifications: {'peptide': 512} Link IDs: {'PTRANS': 26, 'TRANS': 485} Chain breaks: 1 Chain: "C" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 955 Classifications: {'peptide': 131} Link IDs: {'PTRANS': 7, 'TRANS': 123} Chain: "D" Number of atoms: 4085 Number of conformers: 1 Conformer: "" Number of residues, atoms: 512, 4085 Classifications: {'peptide': 512} Link IDs: {'PTRANS': 26, 'TRANS': 485} Chain breaks: 1 Chain: "T" Number of atoms: 411 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 411 Classifications: {'RNA': 19} Modifications used: {'rna3p_pur': 12, 'rna3p_pyr': 7} Link IDs: {'rna3p': 18} Chain: "K" Number of atoms: 292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 292 Classifications: {'RNA': 14} Modifications used: {'rna3p_pur': 6, 'rna3p_pyr': 8} Link IDs: {'rna3p': 13} Chain: "P" Number of atoms: 100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 100 Classifications: {'RNA': 5} Modifications used: {'rna3p_pyr': 5} Link IDs: {'rna3p': 4} Chain: "E" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 955 Classifications: {'peptide': 131} Link IDs: {'PTRANS': 7, 'TRANS': 123} Chain: "F" Number of atoms: 4085 Number of conformers: 1 Conformer: "" Number of residues, atoms: 512, 4085 Classifications: {'peptide': 512} Link IDs: {'PTRANS': 26, 'TRANS': 485} Chain breaks: 1 Chain: "G" Number of atoms: 955 Number of conformers: 1 Conformer: "" Number of residues, atoms: 131, 955 Classifications: {'peptide': 131} Link IDs: {'PTRANS': 7, 'TRANS': 123} Chain: "H" Number of atoms: 4085 Number of conformers: 1 Conformer: "" Number of residues, atoms: 512, 4085 Classifications: {'peptide': 512} Link IDs: {'PTRANS': 26, 'TRANS': 485} Chain breaks: 1 Chain: "I" Number of atoms: 411 Number of conformers: 1 Conformer: "" Number of residues, atoms: 19, 411 Classifications: {'RNA': 19} Modifications used: {'rna3p_pur': 12, 'rna3p_pyr': 7} Link IDs: {'rna3p': 18} Chain: "L" Number of atoms: 292 Number of conformers: 1 Conformer: "" Number of residues, atoms: 14, 292 Classifications: {'RNA': 14} Modifications used: {'rna3p_pur': 6, 'rna3p_pyr': 8} Link IDs: {'rna3p': 13} Chain: "J" Number of atoms: 100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 100 Classifications: {'RNA': 5} Modifications used: {'rna3p_pyr': 5} Link IDs: {'rna3p': 4} Chain: "A" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Unusual residues: {' MG': 2, ' ZN': 3} Classifications: {'undetermined': 5} Link IDs: {None: 4} Chain: "C" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 29 Unusual residues: {' MG': 1, ' ZN': 3, '1N7': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 26 Unresolved non-hydrogen dihedrals: 16 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'1N7:plan-1': 1} Unresolved non-hydrogen planarities: 5 Chain: "E" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 5 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 5 Unusual residues: {' MG': 2, ' ZN': 3} Classifications: {'undetermined': 5} Link IDs: {None: 4} Chain: "G" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Unusual residues: {' ZN': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "H" Number of atoms: 29 Number of conformers: 1 Conformer: "" Number of residues, atoms: 5, 29 Unusual residues: {' MG': 1, ' ZN': 3, '1N7': 1} Classifications: {'undetermined': 5} Link IDs: {None: 4} Unresolved non-hydrogen bonds: 18 Unresolved non-hydrogen angles: 26 Unresolved non-hydrogen dihedrals: 16 Unresolved non-hydrogen chiralities: 1 Planarities with less than four sites: {'1N7:plan-1': 1} Unresolved non-hydrogen planarities: 5 Chain: "B" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "D" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "F" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} Chain: "H" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Classifications: {'water': 1} List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 520 SG CYS A 74 26.954 99.310 63.210 1.00 86.30 S ATOM 546 SG CYS A 77 29.608 99.210 65.378 1.00 87.72 S ATOM 651 SG CYS A 90 29.200 102.111 63.684 1.00 94.03 S ATOM 854 SG CYS A 117 16.790 115.384 55.659 1.00121.51 S ATOM 874 SG CYS A 120 15.849 116.971 58.584 1.00124.45 S ATOM 935 SG CYS A 128 13.566 114.967 56.410 1.00126.88 S ATOM 947 SG CYS A 130 14.239 118.356 55.986 1.00140.78 S ATOM 2577 SG CYS B 207 30.683 78.239 38.778 1.00 98.07 S ATOM 2597 SG CYS B 210 29.444 75.322 36.209 1.00103.73 S ATOM 2718 SG CYS B 226 31.906 75.163 39.227 1.00 92.39 S ATOM 3018 SG CYS B 261 42.829 52.617 61.129 1.00 95.03 S ATOM 3148 SG CYS B 279 39.645 54.960 60.208 1.00 86.15 S ATOM 4538 SG CYS B 452 33.931 34.866 11.029 1.00155.48 S ATOM 4652 SG CYS B 477 36.694 33.845 12.468 1.00150.54 S ATOM 4694 SG CYS B 484 35.899 37.192 12.030 1.00150.30 S ATOM 5560 SG CYS C 74 52.083 115.398 100.935 1.00113.23 S ATOM 5586 SG CYS C 77 54.487 112.847 101.790 1.00108.33 S ATOM 5691 SG CYS C 90 54.111 115.714 103.548 1.00120.57 S ATOM 5894 SG CYS C 117 42.870 130.364 111.870 1.00155.02 S ATOM 5914 SG CYS C 120 41.545 129.429 115.037 1.00157.42 S ATOM 5975 SG CYS C 128 39.240 128.954 111.992 1.00155.24 S ATOM 5987 SG CYS C 130 40.122 131.911 113.282 1.00163.66 S ATOM 7617 SG CYS D 207 57.766 127.867 71.543 1.00100.47 S ATOM 7637 SG CYS D 210 57.169 128.825 68.599 1.00105.83 S ATOM 7758 SG CYS D 226 58.952 126.026 69.043 1.00 92.53 S ATOM 8058 SG CYS D 261 67.658 95.830 58.679 1.00 91.59 S ATOM 8188 SG CYS D 279 64.766 97.962 60.054 1.00 80.31 S ATOM 9578 SG CYS D 452 62.308 131.679 22.751 1.00157.38 S ATOM 9692 SG CYS D 477 65.167 131.257 20.485 1.00155.08 S ATOM 9734 SG CYS D 484 65.387 133.190 23.404 1.00154.33 S ATOM 11403 SG CYS E 74 99.084 52.344 63.212 1.00 85.83 S ATOM 11429 SG CYS E 77 96.435 52.453 65.385 1.00 87.47 S ATOM 11534 SG CYS E 90 96.851 49.546 63.689 1.00 93.75 S ATOM 11737 SG CYS E 117 109.251 36.282 55.684 1.00120.89 S ATOM 11757 SG CYS E 120 110.189 34.697 58.611 1.00124.12 S ATOM 11818 SG CYS E 128 112.477 36.698 56.440 1.00126.35 S ATOM 11830 SG CYS E 130 111.799 33.305 56.018 1.00139.91 S ATOM 13460 SG CYS F 207 95.336 73.420 38.773 1.00 98.71 S ATOM 13480 SG CYS F 210 96.581 76.342 36.204 1.00104.36 S ATOM 13601 SG CYS F 226 94.109 76.495 39.230 1.00 92.81 S ATOM 13901 SG CYS F 261 83.181 99.037 61.131 1.00 95.55 S ATOM 14031 SG CYS F 279 86.365 96.695 60.210 1.00 85.93 S ATOM 15421 SG CYS F 452 92.076 116.787 11.064 1.00155.46 S ATOM 15535 SG CYS F 477 89.300 117.799 12.477 1.00150.32 S ATOM 15577 SG CYS F 484 90.099 114.455 12.027 1.00150.15 S ATOM 16443 SG CYS G 74 73.951 36.263 100.938 1.00112.84 S ATOM 16469 SG CYS G 77 71.543 38.810 101.797 1.00107.95 S ATOM 16574 SG CYS G 90 71.926 35.942 103.553 1.00120.45 S ATOM 16777 SG CYS G 117 83.175 21.292 111.877 1.00154.69 S ATOM 16797 SG CYS G 120 84.498 22.232 115.041 1.00156.99 S ATOM 16858 SG CYS G 128 86.803 22.708 111.994 1.00155.43 S ATOM 16870 SG CYS G 130 85.925 19.752 113.289 1.00163.82 S ATOM 18500 SG CYS H 207 68.267 23.788 71.549 1.00100.23 S ATOM 18520 SG CYS H 210 68.857 22.828 68.604 1.00105.75 S ATOM 18641 SG CYS H 226 67.076 25.628 69.050 1.00 92.66 S ATOM 18941 SG CYS H 261 58.367 55.818 58.691 1.00 92.00 S ATOM 19071 SG CYS H 279 61.259 53.687 60.065 1.00 80.33 S ATOM 20461 SG CYS H 452 63.715 19.970 22.760 1.00156.59 S ATOM 20575 SG CYS H 477 60.857 20.390 20.495 1.00155.58 S ATOM 20617 SG CYS H 484 60.637 18.459 23.415 1.00154.46 S Time building chain proxies: 11.66, per 1000 atoms: 0.53 Number of scatterers: 21846 At special positions: 0 Unit cell: (127.092, 152.724, 130.296, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 7 Type Number sf(0) Zn 20 29.99 S 208 16.00 P 76 15.00 Mg 6 11.99 O 4210 8.00 N 3694 7.00 C 13632 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: 9.25 Conformation dependent library (CDL) restraints added in 3.8 seconds Dynamic metal coordination Zn2+ tetrahedral coordination pdb=" ZN A 201 " pdb="ZN ZN A 201 " - pdb=" NE2 HIS A 83 " pdb="ZN ZN A 201 " - pdb=" SG CYS A 74 " pdb="ZN ZN A 201 " - pdb=" SG CYS A 90 " pdb="ZN ZN A 201 " - pdb=" SG CYS A 77 " pdb=" ZN A 202 " pdb="ZN ZN A 202 " - pdb=" SG CYS A 130 " pdb="ZN ZN A 202 " - pdb=" SG CYS A 120 " pdb="ZN ZN A 202 " - pdb=" SG CYS A 117 " pdb="ZN ZN A 202 " - pdb=" SG CYS A 128 " pdb=" ZN B 603 " pdb="ZN ZN B 603 " - pdb=" ND1 HIS B 229 " pdb="ZN ZN B 603 " - pdb=" SG CYS B 226 " pdb="ZN ZN B 603 " - pdb=" SG CYS B 207 " pdb="ZN ZN B 603 " - pdb=" SG CYS B 210 " pdb=" ZN B 604 " pdb="ZN ZN B 604 " - pdb=" NE2 HIS B 257 " pdb="ZN ZN B 604 " - pdb=" ND1 HIS B 264 " pdb="ZN ZN B 604 " - pdb=" SG CYS B 261 " pdb="ZN ZN B 604 " - pdb=" SG CYS B 279 " pdb=" ZN B 605 " pdb="ZN ZN B 605 " - pdb=" ND1 HIS B 487 " pdb="ZN ZN B 605 " - pdb=" SG CYS B 477 " pdb="ZN ZN B 605 " - pdb=" SG CYS B 484 " pdb="ZN ZN B 605 " - pdb=" SG CYS B 452 " pdb=" ZN C 201 " pdb="ZN ZN C 201 " - pdb=" NE2 HIS C 83 " pdb="ZN ZN C 201 " - pdb=" SG CYS C 77 " pdb="ZN ZN C 201 " - pdb=" SG CYS C 90 " pdb="ZN ZN C 201 " - pdb=" SG CYS C 74 " pdb=" ZN C 202 " pdb="ZN ZN C 202 " - pdb=" SG CYS C 130 " pdb="ZN ZN C 202 " - pdb=" SG CYS C 120 " pdb="ZN ZN C 202 " - pdb=" SG CYS C 117 " pdb="ZN ZN C 202 " - pdb=" SG CYS C 128 " pdb=" ZN D 602 " pdb="ZN ZN D 602 " - pdb=" ND1 HIS D 229 " pdb="ZN ZN D 602 " - pdb=" SG CYS D 210 " pdb="ZN ZN D 602 " - pdb=" SG CYS D 207 " pdb="ZN ZN D 602 " - pdb=" SG CYS D 226 " pdb=" ZN D 603 " pdb="ZN ZN D 603 " - pdb=" NE2 HIS D 257 " pdb="ZN ZN D 603 " - pdb=" ND1 HIS D 264 " pdb="ZN ZN D 603 " - pdb=" SG CYS D 261 " pdb="ZN ZN D 603 " - pdb=" SG CYS D 279 " pdb=" ZN D 604 " pdb="ZN ZN D 604 " - pdb=" ND1 HIS D 487 " pdb="ZN ZN D 604 " - pdb=" SG CYS D 477 " pdb="ZN ZN D 604 " - pdb=" SG CYS D 452 " pdb="ZN ZN D 604 " - pdb=" SG CYS D 484 " pdb=" ZN E 201 " pdb="ZN ZN E 201 " - pdb=" NE2 HIS E 83 " pdb="ZN ZN E 201 " - pdb=" SG CYS E 74 " pdb="ZN ZN E 201 " - pdb=" SG CYS E 90 " pdb="ZN ZN E 201 " - pdb=" SG CYS E 77 " pdb=" ZN E 202 " pdb="ZN ZN E 202 " - pdb=" SG CYS E 130 " pdb="ZN ZN E 202 " - pdb=" SG CYS E 120 " pdb="ZN ZN E 202 " - pdb=" SG CYS E 117 " pdb="ZN ZN E 202 " - pdb=" SG CYS E 128 " pdb=" ZN F 603 " pdb="ZN ZN F 603 " - pdb=" ND1 HIS F 229 " pdb="ZN ZN F 603 " - pdb=" SG CYS F 226 " pdb="ZN ZN F 603 " - pdb=" SG CYS F 207 " pdb="ZN ZN F 603 " - pdb=" SG CYS F 210 " pdb=" ZN F 604 " pdb="ZN ZN F 604 " - pdb=" NE2 HIS F 257 " pdb="ZN ZN F 604 " - pdb=" ND1 HIS F 264 " pdb="ZN ZN F 604 " - pdb=" SG CYS F 261 " pdb="ZN ZN F 604 " - pdb=" SG CYS F 279 " pdb=" ZN F 605 " pdb="ZN ZN F 605 " - pdb=" ND1 HIS F 487 " pdb="ZN ZN F 605 " - pdb=" SG CYS F 477 " pdb="ZN ZN F 605 " - pdb=" SG CYS F 484 " pdb="ZN ZN F 605 " - pdb=" SG CYS F 452 " pdb=" ZN G 201 " pdb="ZN ZN G 201 " - pdb=" NE2 HIS G 83 " pdb="ZN ZN G 201 " - pdb=" SG CYS G 77 " pdb="ZN ZN G 201 " - pdb=" SG CYS G 90 " pdb="ZN ZN G 201 " - pdb=" SG CYS G 74 " pdb=" ZN G 202 " pdb="ZN ZN G 202 " - pdb=" SG CYS G 130 " pdb="ZN ZN G 202 " - pdb=" SG CYS G 120 " pdb="ZN ZN G 202 " - pdb=" SG CYS G 117 " pdb="ZN ZN G 202 " - pdb=" SG CYS G 128 " pdb=" ZN H 703 " pdb="ZN ZN H 703 " - pdb=" ND1 HIS H 229 " pdb="ZN ZN H 703 " - pdb=" SG CYS H 210 " pdb="ZN ZN H 703 " - pdb=" SG CYS H 207 " pdb="ZN ZN H 703 " - pdb=" SG CYS H 226 " pdb=" ZN H 704 " pdb="ZN ZN H 704 " - pdb=" NE2 HIS H 257 " pdb="ZN ZN H 704 " - pdb=" ND1 HIS H 264 " pdb="ZN ZN H 704 " - pdb=" SG CYS H 261 " pdb="ZN ZN H 704 " - pdb=" SG CYS H 279 " pdb=" ZN H 705 " pdb="ZN ZN H 705 " - pdb=" ND1 HIS H 487 " pdb="ZN ZN H 705 " - pdb=" SG CYS H 477 " pdb="ZN ZN H 705 " - pdb=" SG CYS H 452 " pdb="ZN ZN H 705 " - pdb=" SG CYS H 484 " Number of angles added : 64 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 4808 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 78 helices and 30 sheets defined 24.6% alpha, 12.8% beta 32 base pairs and 48 stacking pairs defined. Time for finding SS restraints: 10.00 Creating SS restraints... Processing helix chain 'A' and resid 8 through 10 No H-bonds generated for 'chain 'A' and resid 8 through 10' Processing helix chain 'A' and resid 13 through 19 Processing helix chain 'A' and resid 23 through 32 Processing helix chain 'A' and resid 70 through 73 Processing helix chain 'A' and resid 75 through 79 Processing helix chain 'A' and resid 86 through 88 No H-bonds generated for 'chain 'A' and resid 86 through 88' Processing helix chain 'A' and resid 107 through 113 Processing helix chain 'B' and resid 26 through 28 No H-bonds generated for 'chain 'B' and resid 26 through 28' Processing helix chain 'B' and resid 76 through 81 Processing helix chain 'B' and resid 83 through 85 No H-bonds generated for 'chain 'B' and resid 83 through 85' Processing helix chain 'B' and resid 147 through 152 removed outlier: 3.649A pdb=" N ILE B 150 " --> pdb=" O LYS B 147 " (cutoff:3.500A) Proline residue: B 151 - end of helix No H-bonds generated for 'chain 'B' and resid 147 through 152' Processing helix chain 'B' and resid 159 through 174 Processing helix chain 'B' and resid 188 through 198 removed outlier: 3.791A pdb=" N THR B 193 " --> pdb=" O GLY B 189 " (cutoff:3.500A) removed outlier: 4.291A pdb=" N TYR B 197 " --> pdb=" O THR B 193 " (cutoff:3.500A) removed outlier: 4.019A pdb=" N PHE B 198 " --> pdb=" O SER B 194 " (cutoff:3.500A) Processing helix chain 'B' and resid 244 through 246 No H-bonds generated for 'chain 'B' and resid 244 through 246' Processing helix chain 'B' and resid 253 through 257 Processing helix chain 'B' and resid 270 through 286 Processing helix chain 'B' and resid 302 through 322 removed outlier: 3.874A pdb=" N ARG B 310 " --> pdb=" O ASN B 306 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLN B 313 " --> pdb=" O CYS B 309 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N VAL B 317 " --> pdb=" O GLN B 313 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU B 321 " --> pdb=" O VAL B 317 " (cutoff:3.500A) Processing helix chain 'B' and resid 433 through 436 Processing helix chain 'B' and resid 476 through 479 No H-bonds generated for 'chain 'B' and resid 476 through 479' Processing helix chain 'B' and resid 485 through 504 Processing helix chain 'C' and resid 8 through 18 removed outlier: 3.591A pdb=" N SER C 11 " --> pdb=" O PRO C 8 " (cutoff:3.500A) removed outlier: 4.905A pdb=" N THR C 12 " --> pdb=" O ALA C 9 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N VAL C 13 " --> pdb=" O ASN C 10 " (cutoff:3.500A) removed outlier: 3.737A pdb=" N SER C 15 " --> pdb=" O THR C 12 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N PHE C 16 " --> pdb=" O VAL C 13 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N CYS C 17 " --> pdb=" O LEU C 14 " (cutoff:3.500A) Processing helix chain 'C' and resid 23 through 32 Processing helix chain 'C' and resid 70 through 73 Processing helix chain 'C' and resid 75 through 79 Processing helix chain 'C' and resid 86 through 88 No H-bonds generated for 'chain 'C' and resid 86 through 88' Processing helix chain 'C' and resid 101 through 103 No H-bonds generated for 'chain 'C' and resid 101 through 103' Processing helix chain 'C' and resid 107 through 113 removed outlier: 3.683A pdb=" N LEU C 112 " --> pdb=" O VAL C 108 " (cutoff:3.500A) Processing helix chain 'D' and resid 76 through 81 Processing helix chain 'D' and resid 147 through 149 No H-bonds generated for 'chain 'D' and resid 147 through 149' Processing helix chain 'D' and resid 151 through 153 No H-bonds generated for 'chain 'D' and resid 151 through 153' Processing helix chain 'D' and resid 159 through 174 Processing helix chain 'D' and resid 188 through 198 removed outlier: 4.279A pdb=" N TYR D 197 " --> pdb=" O THR D 193 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N PHE D 198 " --> pdb=" O SER D 194 " (cutoff:3.500A) Processing helix chain 'D' and resid 245 through 247 No H-bonds generated for 'chain 'D' and resid 245 through 247' Processing helix chain 'D' and resid 253 through 257 Processing helix chain 'D' and resid 270 through 286 Processing helix chain 'D' and resid 302 through 324 removed outlier: 3.829A pdb=" N ARG D 310 " --> pdb=" O ASN D 306 " (cutoff:3.500A) Processing helix chain 'D' and resid 433 through 436 Processing helix chain 'D' and resid 485 through 503 Processing helix chain 'D' and resid 517 through 520 No H-bonds generated for 'chain 'D' and resid 517 through 520' Processing helix chain 'E' and resid 8 through 10 No H-bonds generated for 'chain 'E' and resid 8 through 10' Processing helix chain 'E' and resid 13 through 19 Processing helix chain 'E' and resid 23 through 32 Processing helix chain 'E' and resid 70 through 73 Processing helix chain 'E' and resid 75 through 79 Processing helix chain 'E' and resid 86 through 88 No H-bonds generated for 'chain 'E' and resid 86 through 88' Processing helix chain 'E' and resid 107 through 113 Processing helix chain 'F' and resid 26 through 28 No H-bonds generated for 'chain 'F' and resid 26 through 28' Processing helix chain 'F' and resid 76 through 81 Processing helix chain 'F' and resid 83 through 85 No H-bonds generated for 'chain 'F' and resid 83 through 85' Processing helix chain 'F' and resid 147 through 154 removed outlier: 3.649A pdb=" N ILE F 150 " --> pdb=" O LYS F 147 " (cutoff:3.500A) Proline residue: F 151 - end of helix removed outlier: 3.693A pdb=" N TYR F 154 " --> pdb=" O PRO F 151 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 147 through 154' Processing helix chain 'F' and resid 159 through 174 Processing helix chain 'F' and resid 188 through 198 removed outlier: 3.791A pdb=" N THR F 193 " --> pdb=" O GLY F 189 " (cutoff:3.500A) removed outlier: 4.293A pdb=" N TYR F 197 " --> pdb=" O THR F 193 " (cutoff:3.500A) removed outlier: 4.020A pdb=" N PHE F 198 " --> pdb=" O SER F 194 " (cutoff:3.500A) Processing helix chain 'F' and resid 244 through 246 No H-bonds generated for 'chain 'F' and resid 244 through 246' Processing helix chain 'F' and resid 253 through 257 Processing helix chain 'F' and resid 270 through 286 Processing helix chain 'F' and resid 302 through 322 removed outlier: 3.874A pdb=" N ARG F 310 " --> pdb=" O ASN F 306 " (cutoff:3.500A) removed outlier: 3.603A pdb=" N GLN F 313 " --> pdb=" O CYS F 309 " (cutoff:3.500A) removed outlier: 3.623A pdb=" N VAL F 317 " --> pdb=" O GLN F 313 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N LEU F 321 " --> pdb=" O VAL F 317 " (cutoff:3.500A) Processing helix chain 'F' and resid 433 through 436 Processing helix chain 'F' and resid 476 through 479 No H-bonds generated for 'chain 'F' and resid 476 through 479' Processing helix chain 'F' and resid 485 through 504 Processing helix chain 'G' and resid 8 through 18 removed outlier: 3.592A pdb=" N SER G 11 " --> pdb=" O PRO G 8 " (cutoff:3.500A) removed outlier: 4.906A pdb=" N THR G 12 " --> pdb=" O ALA G 9 " (cutoff:3.500A) removed outlier: 3.802A pdb=" N VAL G 13 " --> pdb=" O ASN G 10 " (cutoff:3.500A) removed outlier: 3.736A pdb=" N SER G 15 " --> pdb=" O THR G 12 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N PHE G 16 " --> pdb=" O VAL G 13 " (cutoff:3.500A) removed outlier: 3.759A pdb=" N CYS G 17 " --> pdb=" O LEU G 14 " (cutoff:3.500A) Processing helix chain 'G' and resid 23 through 32 Processing helix chain 'G' and resid 70 through 73 Processing helix chain 'G' and resid 75 through 79 Processing helix chain 'G' and resid 86 through 88 No H-bonds generated for 'chain 'G' and resid 86 through 88' Processing helix chain 'G' and resid 101 through 103 No H-bonds generated for 'chain 'G' and resid 101 through 103' Processing helix chain 'G' and resid 107 through 113 removed outlier: 3.684A pdb=" N LEU G 112 " --> pdb=" O VAL G 108 " (cutoff:3.500A) Processing helix chain 'H' and resid 76 through 81 Processing helix chain 'H' and resid 147 through 149 No H-bonds generated for 'chain 'H' and resid 147 through 149' Processing helix chain 'H' and resid 151 through 153 No H-bonds generated for 'chain 'H' and resid 151 through 153' Processing helix chain 'H' and resid 159 through 174 Processing helix chain 'H' and resid 188 through 198 removed outlier: 4.280A pdb=" N TYR H 197 " --> pdb=" O THR H 193 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N PHE H 198 " --> pdb=" O SER H 194 " (cutoff:3.500A) Processing helix chain 'H' and resid 245 through 247 No H-bonds generated for 'chain 'H' and resid 245 through 247' Processing helix chain 'H' and resid 253 through 257 Processing helix chain 'H' and resid 270 through 286 Processing helix chain 'H' and resid 302 through 324 removed outlier: 3.829A pdb=" N ARG H 310 " --> pdb=" O ASN H 306 " (cutoff:3.500A) Processing helix chain 'H' and resid 433 through 436 Processing helix chain 'H' and resid 485 through 503 Processing helix chain 'H' and resid 517 through 520 No H-bonds generated for 'chain 'H' and resid 517 through 520' Processing sheet with id= A, first strand: chain 'A' and resid 65 through 69 Processing sheet with id= B, first strand: chain 'B' and resid 52 through 55 removed outlier: 4.608A pdb=" N TYR B 124 " --> pdb=" O ILE B 55 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'B' and resid 240 through 243 removed outlier: 6.056A pdb=" N CYS B 94 " --> pdb=" O PRO B 106 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'B' and resid 94 through 96 Processing sheet with id= E, first strand: chain 'B' and resid 329 through 332 removed outlier: 6.567A pdb=" N VAL B 381 " --> pdb=" O HIS B 330 " (cutoff:3.500A) removed outlier: 7.299A pdb=" N ILE B 332 " --> pdb=" O VAL B 381 " (cutoff:3.500A) removed outlier: 6.373A pdb=" N LEU B 383 " --> pdb=" O ILE B 332 " (cutoff:3.500A) removed outlier: 7.044A pdb=" N SER B 396 " --> pdb=" O TYR B 511 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'B' and resid 350 through 352 Processing sheet with id= G, first strand: chain 'B' and resid 410 through 412 Processing sheet with id= H, first strand: chain 'B' and resid 446 through 448 Processing sheet with id= I, first strand: chain 'C' and resid 65 through 69 Processing sheet with id= J, first strand: chain 'D' and resid 131 through 135 removed outlier: 11.652A pdb=" N THR D 122 " --> pdb=" O MET D 57 " (cutoff:3.500A) removed outlier: 8.599A pdb=" N MET D 57 " --> pdb=" O THR D 122 " (cutoff:3.500A) removed outlier: 4.663A pdb=" N TYR D 124 " --> pdb=" O ILE D 55 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N LYS D 9 " --> pdb=" O SER D 56 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'D' and resid 240 through 243 removed outlier: 5.977A pdb=" N CYS D 94 " --> pdb=" O PRO D 106 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'D' and resid 216 through 218 removed outlier: 3.697A pdb=" N THR D 223 " --> pdb=" O SER D 218 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'D' and resid 347 through 351 removed outlier: 3.618A pdb=" N LEU D 329 " --> pdb=" O GLU D 347 " (cutoff:3.500A) removed outlier: 6.849A pdb=" N VAL D 381 " --> pdb=" O HIS D 330 " (cutoff:3.500A) removed outlier: 7.268A pdb=" N ILE D 332 " --> pdb=" O VAL D 381 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N LEU D 383 " --> pdb=" O ILE D 332 " (cutoff:3.500A) Processing sheet with id= N, first strand: chain 'D' and resid 397 through 401 Processing sheet with id= O, first strand: chain 'D' and resid 410 through 412 Processing sheet with id= P, first strand: chain 'E' and resid 65 through 69 Processing sheet with id= Q, first strand: chain 'F' and resid 52 through 55 removed outlier: 4.609A pdb=" N TYR F 124 " --> pdb=" O ILE F 55 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'F' and resid 240 through 243 removed outlier: 6.056A pdb=" N CYS F 94 " --> pdb=" O PRO F 106 " (cutoff:3.500A) Processing sheet with id= S, first strand: chain 'F' and resid 94 through 96 Processing sheet with id= T, first strand: chain 'F' and resid 329 through 332 removed outlier: 6.568A pdb=" N VAL F 381 " --> pdb=" O HIS F 330 " (cutoff:3.500A) removed outlier: 7.300A pdb=" N ILE F 332 " --> pdb=" O VAL F 381 " (cutoff:3.500A) removed outlier: 6.374A pdb=" N LEU F 383 " --> pdb=" O ILE F 332 " (cutoff:3.500A) removed outlier: 7.045A pdb=" N SER F 396 " --> pdb=" O TYR F 511 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'F' and resid 350 through 352 Processing sheet with id= V, first strand: chain 'F' and resid 410 through 412 Processing sheet with id= W, first strand: chain 'F' and resid 446 through 448 Processing sheet with id= X, first strand: chain 'G' and resid 65 through 69 Processing sheet with id= Y, first strand: chain 'H' and resid 131 through 135 removed outlier: 11.652A pdb=" N THR H 122 " --> pdb=" O MET H 57 " (cutoff:3.500A) removed outlier: 8.600A pdb=" N MET H 57 " --> pdb=" O THR H 122 " (cutoff:3.500A) removed outlier: 4.662A pdb=" N TYR H 124 " --> pdb=" O ILE H 55 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LYS H 9 " --> pdb=" O SER H 56 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'H' and resid 240 through 243 removed outlier: 5.979A pdb=" N CYS H 94 " --> pdb=" O PRO H 106 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'H' and resid 216 through 218 removed outlier: 3.698A pdb=" N THR H 223 " --> pdb=" O SER H 218 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'H' and resid 347 through 351 removed outlier: 3.619A pdb=" N LEU H 329 " --> pdb=" O GLU H 347 " (cutoff:3.500A) removed outlier: 6.848A pdb=" N VAL H 381 " --> pdb=" O HIS H 330 " (cutoff:3.500A) removed outlier: 7.269A pdb=" N ILE H 332 " --> pdb=" O VAL H 381 " (cutoff:3.500A) removed outlier: 6.246A pdb=" N LEU H 383 " --> pdb=" O ILE H 332 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain 'H' and resid 397 through 401 Processing sheet with id= AD, first strand: chain 'H' and resid 410 through 412 removed outlier: 3.523A pdb=" N ASN H 422 " --> pdb=" O HIS H 424 " (cutoff:3.500A) 487 hydrogen bonds defined for protein. 1389 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 74 hydrogen bonds 148 hydrogen bond angles 0 basepair planarities 32 basepair parallelities 48 stacking parallelities Total time for adding SS restraints: 7.21 Time building geometry restraints manager: 9.76 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 3399 1.32 - 1.45: 6827 1.45 - 1.57: 11916 1.57 - 1.70: 146 1.70 - 1.82: 272 Bond restraints: 22560 Sorted by residual: bond pdb=" CA CYS H 452 " pdb=" C CYS H 452 " ideal model delta sigma weight residual 1.521 1.473 0.048 1.20e-02 6.94e+03 1.59e+01 bond pdb=" CA CYS D 452 " pdb=" C CYS D 452 " ideal model delta sigma weight residual 1.521 1.473 0.048 1.20e-02 6.94e+03 1.58e+01 bond pdb=" CA ALA B 85 " pdb=" CB ALA B 85 " ideal model delta sigma weight residual 1.534 1.470 0.063 1.71e-02 3.42e+03 1.37e+01 bond pdb=" CA ALA F 85 " pdb=" CB ALA F 85 " ideal model delta sigma weight residual 1.534 1.470 0.063 1.71e-02 3.42e+03 1.37e+01 bond pdb=" CA ALA F 425 " pdb=" CB ALA F 425 " ideal model delta sigma weight residual 1.527 1.479 0.048 1.30e-02 5.92e+03 1.36e+01 ... (remaining 22555 not shown) Histogram of bond angle deviations from ideal: 98.42 - 105.60: 894 105.60 - 112.78: 11816 112.78 - 119.95: 8052 119.95 - 127.13: 9811 127.13 - 134.31: 455 Bond angle restraints: 31028 Sorted by residual: angle pdb=" N CYS H 208 " pdb=" CA CYS H 208 " pdb=" C CYS H 208 " ideal model delta sigma weight residual 110.32 99.08 11.24 1.59e+00 3.96e-01 5.00e+01 angle pdb=" N CYS D 208 " pdb=" CA CYS D 208 " pdb=" C CYS D 208 " ideal model delta sigma weight residual 110.32 99.14 11.18 1.59e+00 3.96e-01 4.95e+01 angle pdb=" C ALA F 425 " pdb=" N PHE F 426 " pdb=" CA PHE F 426 " ideal model delta sigma weight residual 123.00 115.11 7.89 1.38e+00 5.25e-01 3.27e+01 angle pdb=" C ALA B 425 " pdb=" N PHE B 426 " pdb=" CA PHE B 426 " ideal model delta sigma weight residual 122.72 115.19 7.53 1.38e+00 5.25e-01 2.98e+01 angle pdb=" CB HIS D 229 " pdb=" CG HIS D 229 " pdb=" CD2 HIS D 229 " ideal model delta sigma weight residual 131.20 124.19 7.01 1.30e+00 5.92e-01 2.91e+01 ... (remaining 31023 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.65: 12126 17.65 - 35.30: 942 35.30 - 52.94: 224 52.94 - 70.59: 106 70.59 - 88.24: 34 Dihedral angle restraints: 13432 sinusoidal: 5944 harmonic: 7488 Sorted by residual: dihedral pdb=" CA VAL D 83 " pdb=" C VAL D 83 " pdb=" N ARG D 84 " pdb=" CA ARG D 84 " ideal model delta harmonic sigma weight residual -180.00 -153.90 -26.10 0 5.00e+00 4.00e-02 2.72e+01 dihedral pdb=" CA VAL H 83 " pdb=" C VAL H 83 " pdb=" N ARG H 84 " pdb=" CA ARG H 84 " ideal model delta harmonic sigma weight residual 180.00 -153.92 -26.08 0 5.00e+00 4.00e-02 2.72e+01 dihedral pdb=" CA HIS B 268 " pdb=" C HIS B 268 " pdb=" N VAL B 269 " pdb=" CA VAL B 269 " ideal model delta harmonic sigma weight residual 180.00 159.14 20.86 0 5.00e+00 4.00e-02 1.74e+01 ... (remaining 13429 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.083: 3077 0.083 - 0.166: 377 0.166 - 0.250: 21 0.250 - 0.333: 1 0.333 - 0.416: 2 Chirality restraints: 3478 Sorted by residual: chirality pdb=" CA CYS H 208 " pdb=" N CYS H 208 " pdb=" C CYS H 208 " pdb=" CB CYS H 208 " both_signs ideal model delta sigma weight residual False 2.51 2.93 -0.42 2.00e-01 2.50e+01 4.33e+00 chirality pdb=" CA CYS D 208 " pdb=" N CYS D 208 " pdb=" C CYS D 208 " pdb=" CB CYS D 208 " both_signs ideal model delta sigma weight residual False 2.51 2.92 -0.41 2.00e-01 2.50e+01 4.26e+00 chirality pdb=" CA LYS D 423 " pdb=" N LYS D 423 " pdb=" C LYS D 423 " pdb=" CB LYS D 423 " both_signs ideal model delta sigma weight residual False 2.51 2.22 0.29 2.00e-01 2.50e+01 2.04e+00 ... (remaining 3475 not shown) Planarity restraints: 3688 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB HIS D 229 " 0.059 2.00e-02 2.50e+03 4.40e-02 2.90e+01 pdb=" CG HIS D 229 " -0.063 2.00e-02 2.50e+03 pdb=" ND1 HIS D 229 " -0.034 2.00e-02 2.50e+03 pdb=" CD2 HIS D 229 " -0.028 2.00e-02 2.50e+03 pdb=" CE1 HIS D 229 " 0.039 2.00e-02 2.50e+03 pdb=" NE2 HIS D 229 " 0.027 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB HIS H 229 " -0.059 2.00e-02 2.50e+03 4.39e-02 2.89e+01 pdb=" CG HIS H 229 " 0.063 2.00e-02 2.50e+03 pdb=" ND1 HIS H 229 " 0.033 2.00e-02 2.50e+03 pdb=" CD2 HIS H 229 " 0.029 2.00e-02 2.50e+03 pdb=" CE1 HIS H 229 " -0.039 2.00e-02 2.50e+03 pdb=" NE2 HIS H 229 " -0.027 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ASP B 211 " 0.017 2.00e-02 2.50e+03 3.37e-02 1.13e+01 pdb=" C ASP B 211 " -0.058 2.00e-02 2.50e+03 pdb=" O ASP B 211 " 0.022 2.00e-02 2.50e+03 pdb=" N ARG B 212 " 0.020 2.00e-02 2.50e+03 ... (remaining 3685 not shown) Histogram of nonbonded interaction distances: 2.03 - 2.61: 191 2.61 - 3.18: 17905 3.18 - 3.75: 34708 3.75 - 4.33: 50920 4.33 - 4.90: 80385 Nonbonded interactions: 184109 Sorted by model distance: nonbonded pdb=" OP1 C L 71 " pdb="MG MG F 601 " model vdw 2.032 2.170 nonbonded pdb=" OP1 C P 71 " pdb="MG MG D 601 " model vdw 2.180 2.170 nonbonded pdb=" OP1 C K 71 " pdb="MG MG B 601 " model vdw 2.207 2.170 nonbonded pdb=" OP1 C J 71 " pdb="MG MG H 702 " model vdw 2.249 2.170 nonbonded pdb=" OG SER D 218 " pdb=" O SER D 221 " model vdw 2.257 2.440 ... (remaining 184104 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'C' selection = chain 'E' selection = chain 'G' } ncs_group { reference = (chain 'B' and (resid 2 through 523 or resid 603 through 604)) selection = (chain 'D' and (resid 2 through 523 or resid 603 through 604)) selection = (chain 'F' and (resid 2 through 523 or resid 603 through 604)) selection = (chain 'H' and (resid 2 through 523 or resid 703 through 704)) } ncs_group { reference = chain 'I' selection = chain 'T' } ncs_group { reference = chain 'J' selection = chain 'P' } ncs_group { reference = chain 'K' selection = chain 'L' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.820 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 8.370 Check model and map are aligned: 0.310 Set scattering table: 0.190 Process input model: 68.630 Find NCS groups from input model: 1.650 Set up NCS constraints: 0.220 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:13.310 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 94.530 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7521 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.063 22560 Z= 0.356 Angle : 0.848 11.243 31028 Z= 0.523 Chirality : 0.052 0.416 3478 Planarity : 0.006 0.072 3688 Dihedral : 14.937 88.240 8624 Min Nonbonded Distance : 2.032 Molprobity Statistics. All-atom Clashscore : 4.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.10 % Favored : 98.90 % Rotamer: Outliers : 0.00 % Allowed : 3.16 % Favored : 96.84 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.65 (0.14), residues: 2548 helix: -2.15 (0.15), residues: 640 sheet: -1.58 (0.30), residues: 224 loop : -1.69 (0.13), residues: 1684 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP B 348 HIS 0.016 0.002 HIS H 487 PHE 0.015 0.002 PHE A 68 TYR 0.030 0.002 TYR A 76 ARG 0.006 0.000 ARG F 84 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 308 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 308 time to evaluate : 2.372 Fit side-chains revert: symmetry clash REVERT: A 66 GLU cc_start: 0.8092 (mt-10) cc_final: 0.7863 (mt-10) REVERT: B 36 GLU cc_start: 0.7323 (tm-30) cc_final: 0.6942 (tm-30) REVERT: B 77 GLU cc_start: 0.7519 (tt0) cc_final: 0.7005 (mp0) REVERT: B 147 LYS cc_start: 0.8713 (ptmt) cc_final: 0.8192 (ttmt) REVERT: B 165 LYS cc_start: 0.8436 (mtpt) cc_final: 0.8134 (mtpp) REVERT: B 168 GLN cc_start: 0.6927 (tp-100) cc_final: 0.6695 (tt0) REVERT: B 276 MET cc_start: 0.8290 (mtt) cc_final: 0.8026 (mtm) REVERT: B 302 GLU cc_start: 0.7367 (mt-10) cc_final: 0.6926 (mt-10) REVERT: B 340 CYS cc_start: 0.7033 (m) cc_final: 0.6598 (m) REVERT: B 347 GLU cc_start: 0.8346 (tm-30) cc_final: 0.7961 (tm-30) REVERT: B 382 CYS cc_start: 0.7694 (m) cc_final: 0.7150 (m) REVERT: B 391 ARG cc_start: 0.8464 (ttm170) cc_final: 0.8187 (ttm-80) REVERT: B 492 ARG cc_start: 0.8010 (mtt90) cc_final: 0.7692 (mtt90) REVERT: C 3 ASN cc_start: 0.8066 (t0) cc_final: 0.7855 (m110) REVERT: C 40 ASN cc_start: 0.8577 (t0) cc_final: 0.7766 (t0) REVERT: C 62 ASN cc_start: 0.6624 (m-40) cc_final: 0.6294 (m110) REVERT: C 85 ASN cc_start: 0.7162 (t0) cc_final: 0.6831 (t0) REVERT: C 114 ASN cc_start: 0.7957 (m110) cc_final: 0.7653 (m110) REVERT: D 327 PRO cc_start: 0.7298 (Cg_exo) cc_final: 0.6993 (Cg_endo) REVERT: D 331 ASP cc_start: 0.6546 (t0) cc_final: 0.5968 (t70) REVERT: D 476 ARG cc_start: 0.7524 (ptp-110) cc_final: 0.7157 (ttp-110) REVERT: E 43 LYS cc_start: 0.8200 (ttmt) cc_final: 0.7993 (ttpp) REVERT: E 66 GLU cc_start: 0.8087 (mt-10) cc_final: 0.7849 (mt-10) REVERT: F 36 GLU cc_start: 0.7358 (tm-30) cc_final: 0.6981 (tm-30) REVERT: F 77 GLU cc_start: 0.7520 (tt0) cc_final: 0.6987 (mp0) REVERT: F 147 LYS cc_start: 0.8717 (ptmt) cc_final: 0.8173 (ttmt) REVERT: F 165 LYS cc_start: 0.8428 (mtpt) cc_final: 0.8099 (mtpp) REVERT: F 168 GLN cc_start: 0.6933 (tp-100) cc_final: 0.6679 (tt0) REVERT: F 276 MET cc_start: 0.8292 (mtt) cc_final: 0.8032 (mtm) REVERT: F 302 GLU cc_start: 0.7311 (mt-10) cc_final: 0.6872 (mt-10) REVERT: F 340 CYS cc_start: 0.7134 (m) cc_final: 0.6730 (m) REVERT: F 347 GLU cc_start: 0.8337 (tm-30) cc_final: 0.7923 (tm-30) REVERT: F 382 CYS cc_start: 0.7791 (m) cc_final: 0.7222 (m) REVERT: F 492 ARG cc_start: 0.8023 (mtt90) cc_final: 0.7690 (mtt90) REVERT: G 3 ASN cc_start: 0.8061 (t0) cc_final: 0.7852 (m110) REVERT: G 40 ASN cc_start: 0.8586 (t0) cc_final: 0.7783 (t0) REVERT: G 48 HIS cc_start: 0.7568 (m-70) cc_final: 0.7358 (m-70) REVERT: G 62 ASN cc_start: 0.6547 (m-40) cc_final: 0.6232 (m110) REVERT: G 85 ASN cc_start: 0.7201 (t0) cc_final: 0.6886 (t0) REVERT: G 114 ASN cc_start: 0.7972 (m110) cc_final: 0.7677 (m110) REVERT: H 195 MET cc_start: 0.8840 (mtt) cc_final: 0.8606 (mtt) REVERT: H 327 PRO cc_start: 0.7295 (Cg_exo) cc_final: 0.6989 (Cg_endo) REVERT: H 331 ASP cc_start: 0.6544 (t0) cc_final: 0.6031 (t70) REVERT: H 476 ARG cc_start: 0.7518 (ptp-110) cc_final: 0.7154 (ttp-110) outliers start: 0 outliers final: 0 residues processed: 308 average time/residue: 1.3641 time to fit residues: 476.6102 Evaluate side-chains 222 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 222 time to evaluate : 2.272 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 260 random chunks: chunk 219 optimal weight: 0.2980 chunk 197 optimal weight: 0.7980 chunk 109 optimal weight: 7.9990 chunk 67 optimal weight: 0.0370 chunk 132 optimal weight: 2.9990 chunk 105 optimal weight: 0.7980 chunk 203 optimal weight: 2.9990 chunk 78 optimal weight: 6.9990 chunk 123 optimal weight: 3.9990 chunk 151 optimal weight: 0.7980 chunk 236 optimal weight: 0.0470 overall best weight: 0.3956 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 40 ASN B 246 GLN B 388 ASN B 424 HIS D 22 GLN D 108 GLN D 246 GLN D 499 ASN E 40 ASN F 245 GLN F 246 GLN F 388 ASN H 22 GLN H 108 GLN H 246 GLN H 499 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7489 moved from start: 0.1340 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 22560 Z= 0.136 Angle : 0.495 7.472 31028 Z= 0.258 Chirality : 0.041 0.147 3478 Planarity : 0.004 0.053 3688 Dihedral : 13.446 85.900 4044 Min Nonbonded Distance : 2.081 Molprobity Statistics. All-atom Clashscore : 6.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.96 % Favored : 98.04 % Rotamer: Outliers : 1.08 % Allowed : 9.81 % Favored : 89.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.67 (0.15), residues: 2548 helix: -0.85 (0.19), residues: 644 sheet: -1.66 (0.27), residues: 324 loop : -1.08 (0.15), residues: 1580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP H 348 HIS 0.006 0.001 HIS F 424 PHE 0.022 0.001 PHE F 326 TYR 0.019 0.001 TYR H 446 ARG 0.003 0.000 ARG D 310 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 270 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 246 time to evaluate : 2.507 Fit side-chains revert: symmetry clash REVERT: A 43 LYS cc_start: 0.8224 (ttpt) cc_final: 0.7958 (tppp) REVERT: B 36 GLU cc_start: 0.7326 (tm-30) cc_final: 0.6892 (tm-30) REVERT: B 77 GLU cc_start: 0.7486 (tt0) cc_final: 0.6971 (mp0) REVERT: B 147 LYS cc_start: 0.8718 (ptmt) cc_final: 0.8152 (ttmt) REVERT: B 165 LYS cc_start: 0.8347 (mtpt) cc_final: 0.8058 (mtpp) REVERT: B 302 GLU cc_start: 0.6692 (mt-10) cc_final: 0.6278 (mt-10) REVERT: B 313 GLN cc_start: 0.7651 (tt0) cc_final: 0.7052 (tt0) REVERT: B 347 GLU cc_start: 0.8190 (tm-30) cc_final: 0.7805 (tm-30) REVERT: B 391 ARG cc_start: 0.8430 (ttm170) cc_final: 0.8200 (ttm-80) REVERT: B 489 ASN cc_start: 0.7173 (p0) cc_final: 0.6778 (p0) REVERT: C 40 ASN cc_start: 0.8405 (t0) cc_final: 0.7587 (t0) REVERT: C 62 ASN cc_start: 0.6350 (m-40) cc_final: 0.6111 (m110) REVERT: C 95 LYS cc_start: 0.7434 (OUTLIER) cc_final: 0.7220 (mttp) REVERT: D 331 ASP cc_start: 0.6154 (t0) cc_final: 0.5913 (t70) REVERT: D 476 ARG cc_start: 0.7461 (ptp-110) cc_final: 0.7206 (ttp-110) REVERT: F 36 GLU cc_start: 0.7345 (tm-30) cc_final: 0.6900 (tm-30) REVERT: F 77 GLU cc_start: 0.7456 (tt0) cc_final: 0.6938 (mp0) REVERT: F 147 LYS cc_start: 0.8717 (ptmt) cc_final: 0.8142 (ttmt) REVERT: F 165 LYS cc_start: 0.8388 (mtpt) cc_final: 0.8057 (mtpp) REVERT: F 302 GLU cc_start: 0.6664 (mt-10) cc_final: 0.6242 (mt-10) REVERT: F 347 GLU cc_start: 0.8199 (tm-30) cc_final: 0.7789 (tm-30) REVERT: F 350 PHE cc_start: 0.8263 (m-80) cc_final: 0.8040 (m-80) REVERT: F 489 ASN cc_start: 0.7238 (p0) cc_final: 0.6835 (p0) REVERT: G 40 ASN cc_start: 0.8414 (t0) cc_final: 0.7602 (t0) REVERT: G 62 ASN cc_start: 0.6396 (m-40) cc_final: 0.6112 (m110) REVERT: G 95 LYS cc_start: 0.7526 (mptm) cc_final: 0.7253 (mttp) REVERT: G 114 ASN cc_start: 0.7953 (m110) cc_final: 0.7676 (m110) REVERT: H 331 ASP cc_start: 0.6260 (t0) cc_final: 0.5999 (t70) REVERT: H 476 ARG cc_start: 0.7441 (ptp-110) cc_final: 0.7206 (ttp-110) outliers start: 24 outliers final: 4 residues processed: 257 average time/residue: 1.2779 time to fit residues: 377.2301 Evaluate side-chains 218 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 5 poor density : 213 time to evaluate : 2.284 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 95 LYS Chi-restraints excluded: chain D residue 340 CYS Chi-restraints excluded: chain D residue 341 VAL Chi-restraints excluded: chain H residue 340 CYS Chi-restraints excluded: chain H residue 341 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 260 random chunks: chunk 131 optimal weight: 2.9990 chunk 73 optimal weight: 1.9990 chunk 196 optimal weight: 0.7980 chunk 160 optimal weight: 0.8980 chunk 65 optimal weight: 2.9990 chunk 236 optimal weight: 5.9990 chunk 255 optimal weight: 0.9990 chunk 210 optimal weight: 6.9990 chunk 234 optimal weight: 2.9990 chunk 80 optimal weight: 0.0970 chunk 189 optimal weight: 0.9980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 268 HIS C 105 ASN D 188 HIS F 245 GLN F 268 HIS F 424 HIS H 95 HIS H 188 HIS Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7502 moved from start: 0.1692 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 22560 Z= 0.162 Angle : 0.468 7.172 31028 Z= 0.245 Chirality : 0.041 0.146 3478 Planarity : 0.004 0.052 3688 Dihedral : 13.217 83.786 4044 Min Nonbonded Distance : 2.068 Molprobity Statistics. All-atom Clashscore : 5.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.86 % Favored : 97.14 % Rotamer: Outliers : 1.31 % Allowed : 11.89 % Favored : 86.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.16 (0.16), residues: 2548 helix: -0.34 (0.20), residues: 644 sheet: -1.28 (0.27), residues: 324 loop : -0.80 (0.15), residues: 1580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP H 348 HIS 0.006 0.001 HIS F 424 PHE 0.018 0.001 PHE H 444 TYR 0.018 0.001 TYR H 446 ARG 0.009 0.000 ARG F 492 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 258 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 29 poor density : 229 time to evaluate : 2.351 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 43 LYS cc_start: 0.8292 (ttpt) cc_final: 0.8019 (tppp) REVERT: A 53 GLN cc_start: 0.8449 (mt0) cc_final: 0.8076 (mm-40) REVERT: B 36 GLU cc_start: 0.7512 (tm-30) cc_final: 0.7151 (tm-30) REVERT: B 77 GLU cc_start: 0.7490 (tt0) cc_final: 0.6975 (mp0) REVERT: B 147 LYS cc_start: 0.8739 (ptmt) cc_final: 0.8204 (ttmt) REVERT: B 165 LYS cc_start: 0.8279 (mtpt) cc_final: 0.8053 (mtpp) REVERT: B 302 GLU cc_start: 0.6519 (mt-10) cc_final: 0.6157 (mt-10) REVERT: B 313 GLN cc_start: 0.7430 (tt0) cc_final: 0.7014 (tm-30) REVERT: B 324 ASP cc_start: 0.7633 (m-30) cc_final: 0.7345 (m-30) REVERT: B 325 LYS cc_start: 0.8583 (mppt) cc_final: 0.8344 (mppt) REVERT: B 347 GLU cc_start: 0.8149 (tm-30) cc_final: 0.7669 (tm-30) REVERT: B 391 ARG cc_start: 0.8418 (ttm170) cc_final: 0.8162 (ttm-80) REVERT: B 489 ASN cc_start: 0.7109 (p0) cc_final: 0.6780 (p0) REVERT: B 492 ARG cc_start: 0.7898 (mtt90) cc_final: 0.7576 (mtt90) REVERT: C 40 ASN cc_start: 0.8434 (t0) cc_final: 0.7572 (t0) REVERT: C 48 HIS cc_start: 0.7533 (m-70) cc_final: 0.7316 (m-70) REVERT: C 62 ASN cc_start: 0.6236 (m-40) cc_final: 0.5934 (m110) REVERT: D 77 GLU cc_start: 0.6939 (pt0) cc_final: 0.6692 (tt0) REVERT: D 331 ASP cc_start: 0.6445 (t0) cc_final: 0.6184 (t70) REVERT: D 476 ARG cc_start: 0.7381 (ptp-110) cc_final: 0.7161 (ttp-110) REVERT: E 63 MET cc_start: 0.7753 (mmt) cc_final: 0.7538 (mmt) REVERT: F 36 GLU cc_start: 0.7539 (tm-30) cc_final: 0.7185 (tm-30) REVERT: F 77 GLU cc_start: 0.7482 (tt0) cc_final: 0.6980 (mp0) REVERT: F 147 LYS cc_start: 0.8773 (ptmt) cc_final: 0.8242 (ttmt) REVERT: F 165 LYS cc_start: 0.8280 (mtpt) cc_final: 0.8059 (mtpp) REVERT: F 313 GLN cc_start: 0.7590 (tt0) cc_final: 0.6973 (tm-30) REVERT: F 324 ASP cc_start: 0.7653 (m-30) cc_final: 0.7373 (m-30) REVERT: F 325 LYS cc_start: 0.8699 (mppt) cc_final: 0.7982 (mppt) REVERT: F 489 ASN cc_start: 0.7178 (p0) cc_final: 0.6815 (p0) REVERT: F 492 ARG cc_start: 0.7926 (mtt90) cc_final: 0.7584 (mtt90) REVERT: G 40 ASN cc_start: 0.8450 (t0) cc_final: 0.7588 (t0) REVERT: G 62 ASN cc_start: 0.6196 (m-40) cc_final: 0.5834 (m110) REVERT: G 95 LYS cc_start: 0.7699 (mptm) cc_final: 0.7417 (OUTLIER) REVERT: H 61 LYS cc_start: 0.8138 (mtpt) cc_final: 0.7896 (mttp) REVERT: H 331 ASP cc_start: 0.6501 (t0) cc_final: 0.6260 (t70) REVERT: H 476 ARG cc_start: 0.7397 (ptp-110) cc_final: 0.7157 (ttp-110) outliers start: 29 outliers final: 8 residues processed: 246 average time/residue: 1.2326 time to fit residues: 348.7487 Evaluate side-chains 221 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 214 time to evaluate : 2.341 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 381 VAL Chi-restraints excluded: chain B residue 476 ARG Chi-restraints excluded: chain D residue 329 LEU Chi-restraints excluded: chain D residue 341 VAL Chi-restraints excluded: chain E residue 64 ASP Chi-restraints excluded: chain F residue 476 ARG Chi-restraints excluded: chain H residue 341 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 260 random chunks: chunk 233 optimal weight: 7.9990 chunk 177 optimal weight: 8.9990 chunk 122 optimal weight: 10.0000 chunk 26 optimal weight: 0.0980 chunk 112 optimal weight: 20.0000 chunk 158 optimal weight: 0.8980 chunk 237 optimal weight: 5.9990 chunk 251 optimal weight: 5.9990 chunk 124 optimal weight: 6.9990 chunk 224 optimal weight: 3.9990 chunk 67 optimal weight: 0.7980 overall best weight: 2.3584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 252 ASN B 268 HIS D 95 HIS D 108 GLN D 441 GLN F 252 ASN ** F 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 441 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7552 moved from start: 0.1895 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.055 22560 Z= 0.384 Angle : 0.562 7.908 31028 Z= 0.296 Chirality : 0.045 0.198 3478 Planarity : 0.004 0.053 3688 Dihedral : 13.304 86.699 4044 Min Nonbonded Distance : 1.975 Molprobity Statistics. All-atom Clashscore : 6.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.69 % Favored : 96.31 % Rotamer: Outliers : 1.76 % Allowed : 12.43 % Favored : 85.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.13 (0.16), residues: 2548 helix: -0.31 (0.20), residues: 636 sheet: -1.44 (0.26), residues: 356 loop : -0.71 (0.15), residues: 1556 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP F 385 HIS 0.005 0.001 HIS D 424 PHE 0.018 0.002 PHE H 444 TYR 0.028 0.002 TYR H 446 ARG 0.006 0.000 ARG F 492 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 249 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 39 poor density : 210 time to evaluate : 2.247 Fit side-chains revert: symmetry clash REVERT: B 36 GLU cc_start: 0.7513 (tm-30) cc_final: 0.7161 (tm-30) REVERT: B 147 LYS cc_start: 0.8845 (ptmt) cc_final: 0.8310 (ttmt) REVERT: B 302 GLU cc_start: 0.6636 (mt-10) cc_final: 0.6270 (mt-10) REVERT: B 304 LYS cc_start: 0.8030 (mttt) cc_final: 0.7808 (mtmm) REVERT: B 313 GLN cc_start: 0.7579 (tt0) cc_final: 0.6965 (tm-30) REVERT: B 325 LYS cc_start: 0.8605 (mppt) cc_final: 0.8209 (mppt) REVERT: B 489 ASN cc_start: 0.7252 (p0) cc_final: 0.6815 (p0) REVERT: B 492 ARG cc_start: 0.8009 (mtt90) cc_final: 0.7723 (mtt90) REVERT: B 517 TYR cc_start: 0.8114 (t80) cc_final: 0.7541 (t80) REVERT: C 40 ASN cc_start: 0.8488 (t0) cc_final: 0.7635 (t0) REVERT: D 61 LYS cc_start: 0.8238 (mtpt) cc_final: 0.7964 (mttp) REVERT: D 77 GLU cc_start: 0.7192 (OUTLIER) cc_final: 0.6977 (tt0) REVERT: D 331 ASP cc_start: 0.6249 (t0) cc_final: 0.5977 (t70) REVERT: D 476 ARG cc_start: 0.7563 (ptp-110) cc_final: 0.7314 (ttp-110) REVERT: F 36 GLU cc_start: 0.7505 (tm-30) cc_final: 0.7153 (tm-30) REVERT: F 147 LYS cc_start: 0.8847 (ptmt) cc_final: 0.8309 (ttmt) REVERT: F 302 GLU cc_start: 0.6661 (mt-10) cc_final: 0.6305 (mt-10) REVERT: F 304 LYS cc_start: 0.8026 (mttt) cc_final: 0.7814 (mtmm) REVERT: F 313 GLN cc_start: 0.7764 (tt0) cc_final: 0.6940 (tm-30) REVERT: F 325 LYS cc_start: 0.8700 (mppt) cc_final: 0.7976 (mppt) REVERT: F 340 CYS cc_start: 0.6575 (m) cc_final: 0.5332 (m) REVERT: F 489 ASN cc_start: 0.7278 (p0) cc_final: 0.6838 (p0) REVERT: F 492 ARG cc_start: 0.7968 (mtt90) cc_final: 0.7673 (mtt90) REVERT: F 517 TYR cc_start: 0.8111 (t80) cc_final: 0.7518 (t80) REVERT: G 40 ASN cc_start: 0.8499 (t0) cc_final: 0.7647 (t0) REVERT: G 95 LYS cc_start: 0.7847 (mptm) cc_final: 0.7569 (mttp) REVERT: H 61 LYS cc_start: 0.8222 (mtpt) cc_final: 0.7947 (mttp) REVERT: H 331 ASP cc_start: 0.6388 (t0) cc_final: 0.6087 (t70) REVERT: H 476 ARG cc_start: 0.7555 (ptp-110) cc_final: 0.7311 (ttp-110) outliers start: 39 outliers final: 18 residues processed: 231 average time/residue: 1.2603 time to fit residues: 335.0053 Evaluate side-chains 221 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 202 time to evaluate : 2.265 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 381 VAL Chi-restraints excluded: chain B residue 476 ARG Chi-restraints excluded: chain C residue 39 THR Chi-restraints excluded: chain C residue 47 THR Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain D residue 77 GLU Chi-restraints excluded: chain D residue 115 VAL Chi-restraints excluded: chain D residue 160 ASN Chi-restraints excluded: chain D residue 329 LEU Chi-restraints excluded: chain D residue 340 CYS Chi-restraints excluded: chain D residue 341 VAL Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain F residue 476 ARG Chi-restraints excluded: chain F residue 502 ILE Chi-restraints excluded: chain G residue 39 THR Chi-restraints excluded: chain G residue 57 VAL Chi-restraints excluded: chain H residue 115 VAL Chi-restraints excluded: chain H residue 160 ASN Chi-restraints excluded: chain H residue 340 CYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 260 random chunks: chunk 209 optimal weight: 5.9990 chunk 142 optimal weight: 2.9990 chunk 3 optimal weight: 2.9990 chunk 187 optimal weight: 4.9990 chunk 103 optimal weight: 6.9990 chunk 214 optimal weight: 1.9990 chunk 173 optimal weight: 0.9980 chunk 0 optimal weight: 4.9990 chunk 128 optimal weight: 4.9990 chunk 225 optimal weight: 0.8980 chunk 63 optimal weight: 0.8980 overall best weight: 1.5584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 268 HIS B 354 GLN ** F 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7533 moved from start: 0.1998 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 22560 Z= 0.262 Angle : 0.507 9.169 31028 Z= 0.264 Chirality : 0.042 0.162 3478 Planarity : 0.003 0.049 3688 Dihedral : 13.184 87.477 4044 Min Nonbonded Distance : 2.000 Molprobity Statistics. All-atom Clashscore : 6.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.92 % Favored : 96.08 % Rotamer: Outliers : 1.99 % Allowed : 13.88 % Favored : 84.13 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.95 (0.16), residues: 2548 helix: -0.13 (0.21), residues: 636 sheet: -1.32 (0.26), residues: 356 loop : -0.62 (0.16), residues: 1556 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP F 292 HIS 0.005 0.001 HIS D 424 PHE 0.021 0.002 PHE H 444 TYR 0.025 0.001 TYR H 446 ARG 0.004 0.000 ARG B 492 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 256 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 44 poor density : 212 time to evaluate : 2.350 Fit side-chains revert: symmetry clash REVERT: B 36 GLU cc_start: 0.7506 (tm-30) cc_final: 0.7210 (tm-30) REVERT: B 147 LYS cc_start: 0.8834 (ptmt) cc_final: 0.8295 (ttmt) REVERT: B 302 GLU cc_start: 0.6530 (mt-10) cc_final: 0.6123 (mt-10) REVERT: B 304 LYS cc_start: 0.8036 (mttt) cc_final: 0.7824 (mtmm) REVERT: B 313 GLN cc_start: 0.7553 (tt0) cc_final: 0.6993 (tm-30) REVERT: B 489 ASN cc_start: 0.7207 (p0) cc_final: 0.6780 (p0) REVERT: B 502 ILE cc_start: 0.7928 (OUTLIER) cc_final: 0.7663 (mp) REVERT: B 517 TYR cc_start: 0.8141 (t80) cc_final: 0.7523 (t80) REVERT: C 40 ASN cc_start: 0.8393 (t0) cc_final: 0.7526 (t0) REVERT: D 61 LYS cc_start: 0.8206 (mtpt) cc_final: 0.7965 (mttp) REVERT: D 77 GLU cc_start: 0.7141 (OUTLIER) cc_final: 0.6930 (tt0) REVERT: D 331 ASP cc_start: 0.6327 (t0) cc_final: 0.6074 (t70) REVERT: D 350 PHE cc_start: 0.5507 (m-80) cc_final: 0.5180 (m-80) REVERT: D 476 ARG cc_start: 0.7518 (ptp-110) cc_final: 0.7295 (ttp-110) REVERT: F 36 GLU cc_start: 0.7499 (tm-30) cc_final: 0.7204 (tm-30) REVERT: F 147 LYS cc_start: 0.8835 (ptmt) cc_final: 0.8295 (ttmt) REVERT: F 304 LYS cc_start: 0.8043 (mttt) cc_final: 0.7838 (mtmm) REVERT: F 313 GLN cc_start: 0.7738 (tt0) cc_final: 0.6933 (tm-30) REVERT: F 324 ASP cc_start: 0.7826 (m-30) cc_final: 0.7590 (m-30) REVERT: F 325 LYS cc_start: 0.8637 (mppt) cc_final: 0.7900 (mppt) REVERT: F 340 CYS cc_start: 0.6588 (m) cc_final: 0.5309 (m) REVERT: F 489 ASN cc_start: 0.7231 (p0) cc_final: 0.6826 (p0) REVERT: F 492 ARG cc_start: 0.7975 (mtt90) cc_final: 0.7675 (mtt90) REVERT: F 517 TYR cc_start: 0.8146 (t80) cc_final: 0.7571 (t80) REVERT: G 40 ASN cc_start: 0.8389 (t0) cc_final: 0.7548 (t0) REVERT: G 95 LYS cc_start: 0.7853 (mptm) cc_final: 0.7541 (OUTLIER) REVERT: H 61 LYS cc_start: 0.8210 (mtpt) cc_final: 0.7970 (mttp) REVERT: H 331 ASP cc_start: 0.6369 (t0) cc_final: 0.6102 (t70) REVERT: H 476 ARG cc_start: 0.7535 (ptp-110) cc_final: 0.7322 (ttp-110) outliers start: 44 outliers final: 24 residues processed: 237 average time/residue: 1.1543 time to fit residues: 318.1691 Evaluate side-chains 225 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 25 poor density : 200 time to evaluate : 2.066 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 SER Chi-restraints excluded: chain B residue 341 VAL Chi-restraints excluded: chain B residue 476 ARG Chi-restraints excluded: chain B residue 502 ILE Chi-restraints excluded: chain C residue 57 VAL Chi-restraints excluded: chain D residue 4 VAL Chi-restraints excluded: chain D residue 77 GLU Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 115 VAL Chi-restraints excluded: chain D residue 160 ASN Chi-restraints excluded: chain D residue 329 LEU Chi-restraints excluded: chain D residue 340 CYS Chi-restraints excluded: chain D residue 341 VAL Chi-restraints excluded: chain E residue 64 ASP Chi-restraints excluded: chain E residue 67 SER Chi-restraints excluded: chain F residue 476 ARG Chi-restraints excluded: chain F residue 502 ILE Chi-restraints excluded: chain G residue 47 THR Chi-restraints excluded: chain G residue 57 VAL Chi-restraints excluded: chain G residue 63 MET Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 83 VAL Chi-restraints excluded: chain H residue 115 VAL Chi-restraints excluded: chain H residue 160 ASN Chi-restraints excluded: chain H residue 340 CYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 260 random chunks: chunk 84 optimal weight: 0.8980 chunk 226 optimal weight: 0.5980 chunk 49 optimal weight: 6.9990 chunk 147 optimal weight: 2.9990 chunk 62 optimal weight: 0.9990 chunk 251 optimal weight: 0.9980 chunk 208 optimal weight: 0.4980 chunk 116 optimal weight: 5.9990 chunk 20 optimal weight: 3.9990 chunk 83 optimal weight: 1.9990 chunk 132 optimal weight: 0.7980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 268 HIS B 354 GLN C 105 ASN D 108 GLN D 518 ASN F 268 HIS ** F 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 105 ASN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7503 moved from start: 0.2170 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 22560 Z= 0.161 Angle : 0.473 10.018 31028 Z= 0.243 Chirality : 0.041 0.146 3478 Planarity : 0.003 0.046 3688 Dihedral : 13.018 87.368 4044 Min Nonbonded Distance : 2.010 Molprobity Statistics. All-atom Clashscore : 6.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.45 % Favored : 96.55 % Rotamer: Outliers : 1.67 % Allowed : 14.65 % Favored : 83.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.71 (0.17), residues: 2548 helix: 0.14 (0.21), residues: 636 sheet: -1.05 (0.27), residues: 332 loop : -0.54 (0.16), residues: 1580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP F 292 HIS 0.004 0.001 HIS D 424 PHE 0.025 0.001 PHE H 444 TYR 0.021 0.001 TYR H 446 ARG 0.008 0.000 ARG B 492 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 260 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 37 poor density : 223 time to evaluate : 2.111 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 66 GLU cc_start: 0.7911 (mt-10) cc_final: 0.7512 (mt-10) REVERT: B 36 GLU cc_start: 0.7511 (tm-30) cc_final: 0.7189 (tm-30) REVERT: B 77 GLU cc_start: 0.7380 (tt0) cc_final: 0.6982 (mp0) REVERT: B 147 LYS cc_start: 0.8800 (ptmt) cc_final: 0.8279 (ttmt) REVERT: B 165 LYS cc_start: 0.8290 (mtpt) cc_final: 0.8075 (mtpp) REVERT: B 313 GLN cc_start: 0.7485 (tt0) cc_final: 0.6967 (tm-30) REVERT: B 325 LYS cc_start: 0.8615 (mppt) cc_final: 0.7911 (mppt) REVERT: B 489 ASN cc_start: 0.7176 (p0) cc_final: 0.6835 (p0) REVERT: B 492 ARG cc_start: 0.7972 (mtt90) cc_final: 0.7588 (mtt90) REVERT: B 502 ILE cc_start: 0.7843 (OUTLIER) cc_final: 0.7541 (mp) REVERT: B 517 TYR cc_start: 0.8132 (t80) cc_final: 0.7517 (t80) REVERT: C 40 ASN cc_start: 0.8391 (t0) cc_final: 0.7523 (t0) REVERT: D 61 LYS cc_start: 0.8184 (mtpt) cc_final: 0.7935 (mttm) REVERT: D 331 ASP cc_start: 0.6345 (t0) cc_final: 0.6117 (t70) REVERT: D 350 PHE cc_start: 0.5611 (m-80) cc_final: 0.5357 (m-80) REVERT: E 53 GLN cc_start: 0.8631 (mt0) cc_final: 0.8229 (mm-40) REVERT: F 36 GLU cc_start: 0.7504 (tm-30) cc_final: 0.7183 (tm-30) REVERT: F 77 GLU cc_start: 0.7359 (tt0) cc_final: 0.6972 (mp0) REVERT: F 147 LYS cc_start: 0.8802 (ptmt) cc_final: 0.8276 (ttmt) REVERT: F 165 LYS cc_start: 0.8291 (mtpt) cc_final: 0.8076 (mtpp) REVERT: F 313 GLN cc_start: 0.7726 (tt0) cc_final: 0.7095 (tm-30) REVERT: F 324 ASP cc_start: 0.7840 (m-30) cc_final: 0.7568 (m-30) REVERT: F 325 LYS cc_start: 0.8658 (mppt) cc_final: 0.7999 (mppt) REVERT: F 489 ASN cc_start: 0.7222 (p0) cc_final: 0.6847 (p0) REVERT: F 492 ARG cc_start: 0.7943 (mtt90) cc_final: 0.7644 (mtt90) REVERT: F 517 TYR cc_start: 0.8055 (t80) cc_final: 0.7448 (t80) REVERT: G 40 ASN cc_start: 0.8383 (t0) cc_final: 0.7633 (t0) REVERT: G 95 LYS cc_start: 0.7727 (mptm) cc_final: 0.7435 (mttp) REVERT: H 61 LYS cc_start: 0.8187 (mtpt) cc_final: 0.7936 (mttp) REVERT: H 331 ASP cc_start: 0.6348 (t0) cc_final: 0.6115 (t70) outliers start: 37 outliers final: 16 residues processed: 247 average time/residue: 1.1977 time to fit residues: 344.0779 Evaluate side-chains 222 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 205 time to evaluate : 2.125 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 SER Chi-restraints excluded: chain B residue 341 VAL Chi-restraints excluded: chain B residue 502 ILE Chi-restraints excluded: chain C residue 124 LYS Chi-restraints excluded: chain D residue 4 VAL Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 115 VAL Chi-restraints excluded: chain D residue 160 ASN Chi-restraints excluded: chain D residue 329 LEU Chi-restraints excluded: chain D residue 341 VAL Chi-restraints excluded: chain E residue 67 SER Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain G residue 63 MET Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 83 VAL Chi-restraints excluded: chain H residue 160 ASN Chi-restraints excluded: chain H residue 341 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 260 random chunks: chunk 242 optimal weight: 7.9990 chunk 28 optimal weight: 0.8980 chunk 143 optimal weight: 0.8980 chunk 183 optimal weight: 0.0070 chunk 142 optimal weight: 2.9990 chunk 211 optimal weight: 8.9990 chunk 140 optimal weight: 2.9990 chunk 250 optimal weight: 0.9980 chunk 156 optimal weight: 0.9980 chunk 152 optimal weight: 0.9980 chunk 115 optimal weight: 4.9990 overall best weight: 0.7598 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 245 GLN B 268 HIS F 245 GLN F 252 ASN F 268 HIS ** F 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7502 moved from start: 0.2315 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.029 22560 Z= 0.163 Angle : 0.482 12.867 31028 Z= 0.246 Chirality : 0.041 0.204 3478 Planarity : 0.003 0.047 3688 Dihedral : 12.961 87.844 4044 Min Nonbonded Distance : 2.004 Molprobity Statistics. All-atom Clashscore : 6.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.61 % Favored : 96.39 % Rotamer: Outliers : 1.18 % Allowed : 15.73 % Favored : 83.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.57 (0.17), residues: 2548 helix: 0.25 (0.21), residues: 636 sheet: -0.90 (0.28), residues: 332 loop : -0.46 (0.16), residues: 1580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP F 292 HIS 0.004 0.001 HIS D 424 PHE 0.012 0.001 PHE F 377 TYR 0.020 0.001 TYR D 446 ARG 0.008 0.000 ARG B 492 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 240 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 214 time to evaluate : 2.267 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 66 GLU cc_start: 0.7904 (mt-10) cc_final: 0.7584 (mt-10) REVERT: B 36 GLU cc_start: 0.7564 (tm-30) cc_final: 0.7235 (tm-30) REVERT: B 77 GLU cc_start: 0.7387 (tt0) cc_final: 0.6973 (mp0) REVERT: B 147 LYS cc_start: 0.8794 (ptmt) cc_final: 0.8285 (ttmt) REVERT: B 313 GLN cc_start: 0.7499 (tt0) cc_final: 0.6944 (tm-30) REVERT: B 325 LYS cc_start: 0.8598 (mppt) cc_final: 0.7909 (mppt) REVERT: B 489 ASN cc_start: 0.7203 (p0) cc_final: 0.6832 (p0) REVERT: B 492 ARG cc_start: 0.7994 (mtt90) cc_final: 0.7628 (mtt90) REVERT: B 502 ILE cc_start: 0.7917 (OUTLIER) cc_final: 0.7533 (mp) REVERT: B 517 TYR cc_start: 0.8056 (t80) cc_final: 0.7410 (t80) REVERT: C 40 ASN cc_start: 0.8434 (t0) cc_final: 0.7600 (t0) REVERT: C 43 LYS cc_start: 0.7628 (OUTLIER) cc_final: 0.7336 (tttm) REVERT: D 61 LYS cc_start: 0.8148 (mtpt) cc_final: 0.7890 (mttp) REVERT: D 331 ASP cc_start: 0.6361 (t0) cc_final: 0.6142 (t70) REVERT: E 53 GLN cc_start: 0.8626 (mt0) cc_final: 0.8227 (mm-40) REVERT: F 36 GLU cc_start: 0.7558 (tm-30) cc_final: 0.7233 (tm-30) REVERT: F 77 GLU cc_start: 0.7388 (tt0) cc_final: 0.6968 (mp0) REVERT: F 147 LYS cc_start: 0.8796 (ptmt) cc_final: 0.8281 (ttmt) REVERT: F 313 GLN cc_start: 0.7731 (tt0) cc_final: 0.7094 (tm-30) REVERT: F 325 LYS cc_start: 0.8574 (mppt) cc_final: 0.7991 (mppt) REVERT: F 489 ASN cc_start: 0.7256 (p0) cc_final: 0.6893 (p0) REVERT: F 492 ARG cc_start: 0.7925 (mtt90) cc_final: 0.7638 (mtt90) REVERT: F 517 TYR cc_start: 0.8064 (t80) cc_final: 0.7382 (t80) REVERT: G 40 ASN cc_start: 0.8423 (t0) cc_final: 0.7583 (t0) REVERT: G 85 ASN cc_start: 0.7220 (t0) cc_final: 0.6808 (p0) REVERT: G 95 LYS cc_start: 0.7796 (mptm) cc_final: 0.7499 (mttp) REVERT: H 61 LYS cc_start: 0.8112 (mtpt) cc_final: 0.7890 (mttp) REVERT: H 195 MET cc_start: 0.8892 (mtt) cc_final: 0.8510 (mtt) REVERT: H 331 ASP cc_start: 0.6506 (t0) cc_final: 0.6265 (t70) REVERT: H 377 PHE cc_start: 0.6584 (m-80) cc_final: 0.6349 (m-80) outliers start: 26 outliers final: 19 residues processed: 231 average time/residue: 1.2004 time to fit residues: 319.9133 Evaluate side-chains 226 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 21 poor density : 205 time to evaluate : 2.669 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 64 ASP Chi-restraints excluded: chain A residue 67 SER Chi-restraints excluded: chain B residue 199 VAL Chi-restraints excluded: chain B residue 341 VAL Chi-restraints excluded: chain B residue 502 ILE Chi-restraints excluded: chain C residue 43 LYS Chi-restraints excluded: chain D residue 4 VAL Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 115 VAL Chi-restraints excluded: chain D residue 160 ASN Chi-restraints excluded: chain D residue 329 LEU Chi-restraints excluded: chain D residue 341 VAL Chi-restraints excluded: chain E residue 64 ASP Chi-restraints excluded: chain E residue 67 SER Chi-restraints excluded: chain F residue 199 VAL Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain G residue 63 MET Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 83 VAL Chi-restraints excluded: chain H residue 160 ASN Chi-restraints excluded: chain H residue 341 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 260 random chunks: chunk 155 optimal weight: 2.9990 chunk 100 optimal weight: 0.5980 chunk 149 optimal weight: 0.0370 chunk 75 optimal weight: 7.9990 chunk 49 optimal weight: 10.0000 chunk 48 optimal weight: 2.9990 chunk 159 optimal weight: 0.7980 chunk 170 optimal weight: 1.9990 chunk 123 optimal weight: 3.9990 chunk 23 optimal weight: 3.9990 chunk 196 optimal weight: 0.6980 overall best weight: 0.8260 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 268 HIS C 105 ASN F 268 HIS ** F 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 105 ASN H 108 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7500 moved from start: 0.2394 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 22560 Z= 0.169 Angle : 0.482 12.235 31028 Z= 0.246 Chirality : 0.041 0.184 3478 Planarity : 0.003 0.047 3688 Dihedral : 12.928 88.142 4044 Min Nonbonded Distance : 2.003 Molprobity Statistics. All-atom Clashscore : 6.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.73 % Favored : 96.27 % Rotamer: Outliers : 1.08 % Allowed : 16.46 % Favored : 82.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.50 (0.17), residues: 2548 helix: 0.30 (0.21), residues: 636 sheet: -0.86 (0.28), residues: 332 loop : -0.41 (0.16), residues: 1580 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP D 348 HIS 0.003 0.001 HIS D 424 PHE 0.036 0.001 PHE D 377 TYR 0.019 0.001 TYR D 446 ARG 0.008 0.000 ARG B 492 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 230 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 206 time to evaluate : 2.265 Fit side-chains revert: symmetry clash REVERT: B 36 GLU cc_start: 0.7581 (tm-30) cc_final: 0.7290 (tm-30) REVERT: B 77 GLU cc_start: 0.7395 (tt0) cc_final: 0.6976 (mp0) REVERT: B 147 LYS cc_start: 0.8795 (ptmt) cc_final: 0.8295 (ttmt) REVERT: B 313 GLN cc_start: 0.7493 (tt0) cc_final: 0.6959 (tm-30) REVERT: B 325 LYS cc_start: 0.8599 (mppt) cc_final: 0.7906 (mppt) REVERT: B 489 ASN cc_start: 0.7236 (p0) cc_final: 0.6866 (p0) REVERT: B 492 ARG cc_start: 0.8002 (mtt90) cc_final: 0.7640 (mtt90) REVERT: B 502 ILE cc_start: 0.7925 (OUTLIER) cc_final: 0.7579 (mp) REVERT: B 517 TYR cc_start: 0.7990 (t80) cc_final: 0.7353 (t80) REVERT: C 40 ASN cc_start: 0.8471 (t0) cc_final: 0.7650 (t0) REVERT: C 85 ASN cc_start: 0.7089 (t0) cc_final: 0.6734 (p0) REVERT: D 61 LYS cc_start: 0.8165 (mtpt) cc_final: 0.7900 (mttm) REVERT: D 331 ASP cc_start: 0.6447 (t0) cc_final: 0.6211 (t70) REVERT: F 36 GLU cc_start: 0.7579 (tm-30) cc_final: 0.7289 (tm-30) REVERT: F 77 GLU cc_start: 0.7395 (tt0) cc_final: 0.6972 (mp0) REVERT: F 147 LYS cc_start: 0.8797 (ptmt) cc_final: 0.8290 (ttmt) REVERT: F 313 GLN cc_start: 0.7756 (tt0) cc_final: 0.6964 (tm-30) REVERT: F 325 LYS cc_start: 0.8518 (mppt) cc_final: 0.7957 (mppt) REVERT: F 340 CYS cc_start: 0.6643 (m) cc_final: 0.5269 (m) REVERT: F 347 GLU cc_start: 0.7956 (OUTLIER) cc_final: 0.7341 (tp30) REVERT: F 408 ASN cc_start: 0.8008 (m-40) cc_final: 0.7649 (p0) REVERT: F 489 ASN cc_start: 0.7274 (p0) cc_final: 0.6911 (p0) REVERT: F 492 ARG cc_start: 0.7922 (mtt90) cc_final: 0.7625 (mtt90) REVERT: F 517 TYR cc_start: 0.7992 (t80) cc_final: 0.7336 (t80) REVERT: G 40 ASN cc_start: 0.8460 (t0) cc_final: 0.7583 (t0) REVERT: G 85 ASN cc_start: 0.7128 (t0) cc_final: 0.6777 (p0) REVERT: G 95 LYS cc_start: 0.7613 (mptm) cc_final: 0.7270 (mttp) REVERT: H 61 LYS cc_start: 0.8166 (mtpt) cc_final: 0.7896 (mttp) REVERT: H 154 TYR cc_start: 0.8478 (m-80) cc_final: 0.8250 (m-80) REVERT: H 195 MET cc_start: 0.8882 (mtt) cc_final: 0.8564 (mtt) REVERT: H 331 ASP cc_start: 0.6513 (t0) cc_final: 0.6272 (t70) REVERT: H 364 GLU cc_start: 0.5969 (mp0) cc_final: 0.5715 (mp0) REVERT: H 377 PHE cc_start: 0.6619 (m-80) cc_final: 0.6305 (m-80) outliers start: 24 outliers final: 18 residues processed: 222 average time/residue: 1.1540 time to fit residues: 296.5763 Evaluate side-chains 221 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 201 time to evaluate : 2.167 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 SER Chi-restraints excluded: chain B residue 199 VAL Chi-restraints excluded: chain B residue 341 VAL Chi-restraints excluded: chain B residue 502 ILE Chi-restraints excluded: chain C residue 63 MET Chi-restraints excluded: chain D residue 4 VAL Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 115 VAL Chi-restraints excluded: chain D residue 160 ASN Chi-restraints excluded: chain D residue 329 LEU Chi-restraints excluded: chain D residue 341 VAL Chi-restraints excluded: chain E residue 67 SER Chi-restraints excluded: chain F residue 199 VAL Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain F residue 347 GLU Chi-restraints excluded: chain G residue 63 MET Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 83 VAL Chi-restraints excluded: chain H residue 160 ASN Chi-restraints excluded: chain H residue 341 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 260 random chunks: chunk 227 optimal weight: 5.9990 chunk 240 optimal weight: 2.9990 chunk 219 optimal weight: 0.9990 chunk 233 optimal weight: 0.0470 chunk 140 optimal weight: 3.9990 chunk 101 optimal weight: 2.9990 chunk 183 optimal weight: 0.8980 chunk 71 optimal weight: 0.0980 chunk 211 optimal weight: 8.9990 chunk 220 optimal weight: 0.9990 chunk 232 optimal weight: 0.6980 overall best weight: 0.5480 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 268 HIS C 53 GLN D 82 HIS F 268 HIS ** F 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 53 GLN ** H 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 82 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7482 moved from start: 0.2552 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 22560 Z= 0.136 Angle : 0.470 11.781 31028 Z= 0.239 Chirality : 0.041 0.220 3478 Planarity : 0.003 0.046 3688 Dihedral : 12.872 87.581 4044 Min Nonbonded Distance : 2.014 Molprobity Statistics. All-atom Clashscore : 6.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.30 % Favored : 96.70 % Rotamer: Outliers : 1.04 % Allowed : 16.64 % Favored : 82.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.49 (0.17), residues: 2548 helix: 0.31 (0.21), residues: 656 sheet: -1.01 (0.30), residues: 284 loop : -0.40 (0.16), residues: 1608 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP D 348 HIS 0.007 0.001 HIS H 19 PHE 0.020 0.001 PHE D 377 TYR 0.018 0.001 TYR D 446 ARG 0.008 0.000 ARG H 476 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 231 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 208 time to evaluate : 2.460 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 53 GLN cc_start: 0.8615 (mt0) cc_final: 0.8218 (mm-40) REVERT: B 36 GLU cc_start: 0.7594 (tm-30) cc_final: 0.7319 (tm-30) REVERT: B 77 GLU cc_start: 0.7379 (tt0) cc_final: 0.6995 (mp0) REVERT: B 147 LYS cc_start: 0.8776 (ptmt) cc_final: 0.8289 (ttmt) REVERT: B 154 TYR cc_start: 0.7202 (m-80) cc_final: 0.6815 (m-80) REVERT: B 313 GLN cc_start: 0.7481 (tt0) cc_final: 0.6924 (tm-30) REVERT: B 489 ASN cc_start: 0.7242 (p0) cc_final: 0.6881 (p0) REVERT: B 492 ARG cc_start: 0.7982 (mtt90) cc_final: 0.7631 (mtt90) REVERT: B 502 ILE cc_start: 0.7909 (OUTLIER) cc_final: 0.7561 (mp) REVERT: B 517 TYR cc_start: 0.7965 (t80) cc_final: 0.7282 (t80) REVERT: C 40 ASN cc_start: 0.8455 (t0) cc_final: 0.7633 (t0) REVERT: C 43 LYS cc_start: 0.7495 (OUTLIER) cc_final: 0.7233 (tttm) REVERT: C 85 ASN cc_start: 0.7068 (t0) cc_final: 0.6791 (p0) REVERT: D 61 LYS cc_start: 0.8141 (mtpt) cc_final: 0.7895 (mttm) REVERT: E 53 GLN cc_start: 0.8598 (mt0) cc_final: 0.8213 (mm-40) REVERT: F 36 GLU cc_start: 0.7593 (tm-30) cc_final: 0.7320 (tm-30) REVERT: F 77 GLU cc_start: 0.7380 (tt0) cc_final: 0.6989 (mp0) REVERT: F 147 LYS cc_start: 0.8778 (ptmt) cc_final: 0.8288 (ttmt) REVERT: F 154 TYR cc_start: 0.7271 (m-80) cc_final: 0.6892 (m-80) REVERT: F 313 GLN cc_start: 0.7707 (tt0) cc_final: 0.7079 (tm-30) REVERT: F 408 ASN cc_start: 0.8015 (m-40) cc_final: 0.7679 (p0) REVERT: F 489 ASN cc_start: 0.7276 (p0) cc_final: 0.6928 (p0) REVERT: F 492 ARG cc_start: 0.7911 (mtt90) cc_final: 0.7614 (mtt90) REVERT: F 517 TYR cc_start: 0.7990 (t80) cc_final: 0.7366 (t80) REVERT: G 40 ASN cc_start: 0.8440 (t0) cc_final: 0.7641 (t0) REVERT: G 85 ASN cc_start: 0.7051 (t0) cc_final: 0.6767 (p0) REVERT: G 95 LYS cc_start: 0.7553 (mptm) cc_final: 0.7215 (mttp) REVERT: H 61 LYS cc_start: 0.8142 (mtpt) cc_final: 0.7890 (mttp) REVERT: H 154 TYR cc_start: 0.8388 (m-80) cc_final: 0.8174 (m-80) REVERT: H 195 MET cc_start: 0.8889 (mtt) cc_final: 0.8573 (mtt) REVERT: H 331 ASP cc_start: 0.6517 (t0) cc_final: 0.6277 (t70) REVERT: H 364 GLU cc_start: 0.5999 (mp0) cc_final: 0.5757 (mp0) outliers start: 23 outliers final: 18 residues processed: 223 average time/residue: 1.2292 time to fit residues: 316.1235 Evaluate side-chains 221 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 201 time to evaluate : 2.259 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 SER Chi-restraints excluded: chain B residue 199 VAL Chi-restraints excluded: chain B residue 341 VAL Chi-restraints excluded: chain B residue 502 ILE Chi-restraints excluded: chain C residue 43 LYS Chi-restraints excluded: chain C residue 63 MET Chi-restraints excluded: chain D residue 4 VAL Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 115 VAL Chi-restraints excluded: chain D residue 160 ASN Chi-restraints excluded: chain D residue 329 LEU Chi-restraints excluded: chain D residue 341 VAL Chi-restraints excluded: chain E residue 67 SER Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain G residue 63 MET Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 83 VAL Chi-restraints excluded: chain H residue 160 ASN Chi-restraints excluded: chain H residue 340 CYS Chi-restraints excluded: chain H residue 341 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 260 random chunks: chunk 153 optimal weight: 0.5980 chunk 246 optimal weight: 4.9990 chunk 150 optimal weight: 0.5980 chunk 117 optimal weight: 0.9980 chunk 171 optimal weight: 0.9990 chunk 259 optimal weight: 10.0000 chunk 238 optimal weight: 3.9990 chunk 206 optimal weight: 0.0770 chunk 21 optimal weight: 0.4980 chunk 159 optimal weight: 0.8980 chunk 126 optimal weight: 0.9980 overall best weight: 0.5338 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 105 ASN ** F 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 105 ASN ** H 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7479 moved from start: 0.2630 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.026 22560 Z= 0.136 Angle : 0.472 12.119 31028 Z= 0.239 Chirality : 0.041 0.200 3478 Planarity : 0.003 0.046 3688 Dihedral : 12.843 87.165 4044 Min Nonbonded Distance : 2.007 Molprobity Statistics. All-atom Clashscore : 6.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.10 % Favored : 96.90 % Rotamer: Outliers : 0.99 % Allowed : 17.00 % Favored : 82.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.42 (0.17), residues: 2548 helix: 0.35 (0.21), residues: 656 sheet: -0.92 (0.30), residues: 284 loop : -0.37 (0.16), residues: 1608 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP D 348 HIS 0.003 0.001 HIS D 424 PHE 0.026 0.001 PHE H 377 TYR 0.017 0.001 TYR D 446 ARG 0.009 0.000 ARG H 476 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5096 Ramachandran restraints generated. 2548 Oldfield, 0 Emsley, 2548 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 231 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 22 poor density : 209 time to evaluate : 2.210 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 53 GLN cc_start: 0.8616 (mt0) cc_final: 0.8219 (mm-40) REVERT: B 36 GLU cc_start: 0.7545 (tm-30) cc_final: 0.7286 (tm-30) REVERT: B 77 GLU cc_start: 0.7376 (tt0) cc_final: 0.6990 (mp0) REVERT: B 147 LYS cc_start: 0.8761 (ptmt) cc_final: 0.8290 (ttmt) REVERT: B 154 TYR cc_start: 0.7193 (m-80) cc_final: 0.6813 (m-80) REVERT: B 313 GLN cc_start: 0.7494 (tt0) cc_final: 0.6916 (tm-30) REVERT: B 408 ASN cc_start: 0.8009 (m-40) cc_final: 0.7658 (p0) REVERT: B 489 ASN cc_start: 0.7251 (p0) cc_final: 0.6886 (p0) REVERT: B 492 ARG cc_start: 0.7981 (mtt90) cc_final: 0.7625 (mtt90) REVERT: B 502 ILE cc_start: 0.7909 (OUTLIER) cc_final: 0.7586 (mp) REVERT: B 517 TYR cc_start: 0.7942 (t80) cc_final: 0.7243 (t80) REVERT: C 40 ASN cc_start: 0.8480 (t0) cc_final: 0.7668 (t0) REVERT: C 43 LYS cc_start: 0.7500 (OUTLIER) cc_final: 0.7205 (tttm) REVERT: C 44 MET cc_start: 0.7405 (mmm) cc_final: 0.7126 (mmm) REVERT: C 85 ASN cc_start: 0.7032 (t0) cc_final: 0.6781 (p0) REVERT: D 61 LYS cc_start: 0.8153 (mtpt) cc_final: 0.7895 (mttm) REVERT: D 195 MET cc_start: 0.8470 (mtp) cc_final: 0.8226 (mtp) REVERT: D 348 TRP cc_start: 0.6479 (t-100) cc_final: 0.6271 (m100) REVERT: E 53 GLN cc_start: 0.8581 (mt0) cc_final: 0.8195 (mm-40) REVERT: F 36 GLU cc_start: 0.7545 (tm-30) cc_final: 0.7289 (tm-30) REVERT: F 77 GLU cc_start: 0.7374 (tt0) cc_final: 0.6999 (mp0) REVERT: F 147 LYS cc_start: 0.8762 (ptmt) cc_final: 0.8285 (ttmt) REVERT: F 154 TYR cc_start: 0.7256 (m-80) cc_final: 0.6881 (m-80) REVERT: F 313 GLN cc_start: 0.7720 (tt0) cc_final: 0.6978 (tm-30) REVERT: F 340 CYS cc_start: 0.6601 (m) cc_final: 0.5388 (m) REVERT: F 408 ASN cc_start: 0.8010 (m-40) cc_final: 0.7686 (p0) REVERT: F 489 ASN cc_start: 0.7284 (p0) cc_final: 0.6934 (p0) REVERT: F 492 ARG cc_start: 0.7911 (mtt90) cc_final: 0.7611 (mtt90) REVERT: F 517 TYR cc_start: 0.7972 (t80) cc_final: 0.7363 (t80) REVERT: G 40 ASN cc_start: 0.8431 (t0) cc_final: 0.7651 (t0) REVERT: G 85 ASN cc_start: 0.7055 (t0) cc_final: 0.6765 (p0) REVERT: G 95 LYS cc_start: 0.7654 (mptm) cc_final: 0.7310 (mttp) REVERT: H 61 LYS cc_start: 0.8147 (mtpt) cc_final: 0.7894 (mttp) REVERT: H 154 TYR cc_start: 0.8342 (m-80) cc_final: 0.8118 (m-80) REVERT: H 195 MET cc_start: 0.8875 (mtt) cc_final: 0.8567 (mtt) REVERT: H 331 ASP cc_start: 0.6543 (t0) cc_final: 0.6305 (t70) REVERT: H 364 GLU cc_start: 0.6139 (mp0) cc_final: 0.5909 (mp0) outliers start: 22 outliers final: 18 residues processed: 224 average time/residue: 1.2582 time to fit residues: 326.3034 Evaluate side-chains 222 residues out of total 2212 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 202 time to evaluate : 2.498 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 67 SER Chi-restraints excluded: chain B residue 199 VAL Chi-restraints excluded: chain B residue 341 VAL Chi-restraints excluded: chain B residue 502 ILE Chi-restraints excluded: chain C residue 43 LYS Chi-restraints excluded: chain C residue 63 MET Chi-restraints excluded: chain D residue 4 VAL Chi-restraints excluded: chain D residue 83 VAL Chi-restraints excluded: chain D residue 115 VAL Chi-restraints excluded: chain D residue 160 ASN Chi-restraints excluded: chain D residue 329 LEU Chi-restraints excluded: chain D residue 341 VAL Chi-restraints excluded: chain E residue 67 SER Chi-restraints excluded: chain F residue 341 VAL Chi-restraints excluded: chain G residue 63 MET Chi-restraints excluded: chain H residue 4 VAL Chi-restraints excluded: chain H residue 83 VAL Chi-restraints excluded: chain H residue 160 ASN Chi-restraints excluded: chain H residue 340 CYS Chi-restraints excluded: chain H residue 341 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 260 random chunks: chunk 163 optimal weight: 0.8980 chunk 219 optimal weight: 0.8980 chunk 63 optimal weight: 5.9990 chunk 190 optimal weight: 10.0000 chunk 30 optimal weight: 1.9990 chunk 57 optimal weight: 1.9990 chunk 206 optimal weight: 4.9990 chunk 86 optimal weight: 0.9980 chunk 212 optimal weight: 0.7980 chunk 26 optimal weight: 0.6980 chunk 38 optimal weight: 3.9990 overall best weight: 0.8580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** D 19 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 313 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 116 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3830 r_free = 0.3830 target = 0.131868 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3279 r_free = 0.3279 target = 0.087470 restraints weight = 30443.244| |-----------------------------------------------------------------------------| r_work (start): 0.3211 rms_B_bonded: 2.52 r_work: 0.3093 rms_B_bonded: 2.96 restraints_weight: 0.5000 r_work: 0.2968 rms_B_bonded: 4.69 restraints_weight: 0.2500 r_work (final): 0.2968 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7523 moved from start: 0.2611 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 22560 Z= 0.173 Angle : 0.491 12.356 31028 Z= 0.248 Chirality : 0.041 0.209 3478 Planarity : 0.004 0.047 3688 Dihedral : 12.866 87.319 4044 Min Nonbonded Distance : 1.995 Molprobity Statistics. All-atom Clashscore : 6.70 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.53 % Favored : 96.47 % Rotamer: Outliers : 0.99 % Allowed : 17.00 % Favored : 82.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.41 (0.17), residues: 2548 helix: 0.29 (0.21), residues: 656 sheet: -0.92 (0.30), residues: 284 loop : -0.33 (0.16), residues: 1608 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP D 348 HIS 0.003 0.001 HIS D 424 PHE 0.022 0.001 PHE H 377 TYR 0.017 0.001 TYR D 446 ARG 0.008 0.000 ARG D 476 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 7132.48 seconds wall clock time: 127 minutes 53.68 seconds (7673.68 seconds total)