Starting phenix.real_space_refine on Fri Jun 28 02:58:24 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uev_42172/06_2024/8uev_42172_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uev_42172/06_2024/8uev_42172.map Found restraint, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uev_42172/06_2024/8uev_42172_ligands.cif Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { restraint_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uev_42172/06_2024/8uev_42172_ligands.cif" default_restraint = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uev_42172/06_2024/8uev_42172_ligands.cif" real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uev_42172/06_2024/8uev_42172.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uev_42172/06_2024/8uev_42172.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uev_42172/06_2024/8uev_42172_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8uev_42172/06_2024/8uev_42172_updated.pdb" } resolution = 3.7 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= 0.025 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: 9 Type Number sf(0) Gaussians K 1 8.98 5 Fe 28 7.16 5 Zn 1 6.06 5 P 25 5.49 5 Mg 1 5.21 5 S 487 5.16 5 C 43291 2.51 5 N 11232 2.21 5 O 12037 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "1B TYR 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1B ASP 35": "OD1" <-> "OD2" Residue "1B GLU 58": "OE1" <-> "OE2" Residue "1B TYR 112": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1B TYR 125": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1B ASP 143": "OD1" <-> "OD2" Residue "1C ASP 77": "OD1" <-> "OD2" Residue "1C ASP 112": "OD1" <-> "OD2" Residue "1C TYR 130": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1C PHE 142": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1C GLU 158": "OE1" <-> "OE2" Residue "1C GLU 193": "OE1" <-> "OE2" Residue "1C TYR 209": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1D PHE 103": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1D PHE 178": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1D ASP 209": "OD1" <-> "OD2" Residue "1D GLU 248": "OE1" <-> "OE2" Residue "1D PHE 374": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1E ASP 18": "OD1" <-> "OD2" Residue "1E GLU 82": "OE1" <-> "OE2" Residue "1E TYR 87": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1F PHE 12": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1F PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1F GLU 101": "OE1" <-> "OE2" Residue "1F PHE 256": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1F PHE 319": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1F PHE 379": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1G GLU 10": "OE1" <-> "OE2" Residue "1G GLU 21": "OE1" <-> "OE2" Residue "1G GLU 58": "OE1" <-> "OE2" Residue "1G ASP 171": "OD1" <-> "OD2" Residue "1G PHE 269": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1G GLU 287": "OE1" <-> "OE2" Residue "1G PHE 349": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1G PHE 386": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1G PHE 523": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1G TYR 573": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1G ASP 675": "OD1" <-> "OD2" Residue "1H TYR 93": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1I PHE 42": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1I PHE 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1I GLU 64": "OE1" <-> "OE2" Residue "1I GLU 84": "OE1" <-> "OE2" Residue "1I GLU 95": "OE1" <-> "OE2" Residue "1I TYR 109": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1I ASP 112": "OD1" <-> "OD2" Residue "1I TYR 118": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1I PHE 121": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1I GLU 124": "OE1" <-> "OE2" Residue "1I GLU 133": "OE1" <-> "OE2" Residue "1I TYR 175": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1J PHE 13": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1J PHE 20": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1J PHE 51": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1J PHE 57": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1J TYR 60": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1J PHE 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1J ASP 129": "OD1" <-> "OD2" Residue "1J PHE 135": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1J GLU 170": "OE1" <-> "OE2" Residue "1K TYR 22": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1K GLU 70": "OE1" <-> "OE2" Residue "1L GLU 238": "OE1" <-> "OE2" Residue "1L PHE 334": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1L PHE 335": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1L TYR 363": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1M PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1M TYR 148": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1M PHE 176": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1N GLU 54": "OE1" <-> "OE2" Residue "1N TYR 80": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1N TYR 208": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1N PHE 260": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1N GLU 269": "OE1" <-> "OE2" Residue "1N GLU 274": "OE1" <-> "OE2" Residue "1O GLU 44": "OE1" <-> "OE2" Residue "1O PHE 132": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1O TYR 206": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1O PHE 210": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1O GLU 268": "OE1" <-> "OE2" Residue "1O GLU 298": "OE1" <-> "OE2" Residue "1P TYR 145": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1P PHE 230": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1P TYR 263": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1P GLU 271": "OE1" <-> "OE2" Residue "1P GLU 311": "OE1" <-> "OE2" Residue "1P ASP 333": "OD1" <-> "OD2" Residue "1Q ASP 14": "OD1" <-> "OD2" Residue "1Q GLU 27": "OE1" <-> "OE2" Residue "1Q PHE 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1Q GLU 63": "OE1" <-> "OE2" Residue "1Q GLU 66": "OE1" <-> "OE2" Residue "1Q GLU 106": "OE1" <-> "OE2" Residue "1R PHE 28": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1R TYR 72": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1R TYR 86": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1R PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1S GLU 17": "OE1" <-> "OE2" Residue "1S ASP 34": "OD1" <-> "OD2" Residue "1S GLU 42": "OE1" <-> "OE2" Residue "1S TYR 68": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1S PHE 81": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1T PHE 58": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1T GLU 61": "OE1" <-> "OE2" Residue "1V TYR 27": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1W GLU 34": "OE1" <-> "OE2" Residue "1W ASP 75": "OD1" <-> "OD2" Residue "1W GLU 89": "OE1" <-> "OE2" Residue "1W PHE 106": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1W GLU 111": "OE1" <-> "OE2" Residue "1W PHE 122": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1X TYR 31": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1a PHE 3": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1b GLU 15": "OE1" <-> "OE2" Residue "1b TYR 50": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1c ASP 13": "OD1" <-> "OD2" Residue "1c GLU 41": "OE1" <-> "OE2" Residue "1d PHE 70": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1d PHE 91": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1d ASP 100": "OD1" <-> "OD2" Residue "1d PHE 116": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1e PHE 35": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1e GLU 52": "OE1" <-> "OE2" Residue "1e PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1g TYR 79": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1g GLU 92": "OE1" <-> "OE2" Residue "1g ASP 114": "OD1" <-> "OD2" Residue "1h PHE 9": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1h GLU 88": "OE1" <-> "OE2" Residue "1i TYR 61": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1j TYR 53": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1k TYR 18": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1k GLU 33": "OE1" <-> "OE2" Residue "1k PHE 77": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1m GLU 60": "OE1" <-> "OE2" Residue "1m GLU 117": "OE1" <-> "OE2" Residue "1n TYR 38": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1o PHE 24": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1o GLU 32": "OE1" <-> "OE2" Residue "1o ASP 93": "OD1" <-> "OD2" Residue "1q ASP 32": "OD1" <-> "OD2" Residue "1q GLU 41": "OE1" <-> "OE2" Residue "1q TYR 48": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1q TYR 49": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "1r GLU 61": "OE1" <-> "OE2" Residue "1r TYR 111": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.16s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/chem_data/mon_lib" Total number of atoms: 67103 Number of models: 1 Model: "" Number of chains: 63 Chain: "1A" Number of atoms: 707 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 707 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 3, 'TRANS': 84} Chain breaks: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "1B" Number of atoms: 1242 Number of conformers: 1 Conformer: "" Number of residues, atoms: 155, 1242 Classifications: {'peptide': 155} Link IDs: {'PCIS': 2, 'PTRANS': 8, 'TRANS': 144} Chain: "1C" Number of atoms: 1740 Number of conformers: 1 Conformer: "" Number of residues, atoms: 209, 1740 Classifications: {'peptide': 209} Link IDs: {'PTRANS': 15, 'TRANS': 193} Chain: "1D" Number of atoms: 3452 Number of conformers: 1 Conformer: "" Number of residues, atoms: 429, 3452 Classifications: {'peptide': 429} Link IDs: {'PCIS': 1, 'PTRANS': 27, 'TRANS': 400} Chain: "1E" Number of atoms: 1658 Number of conformers: 1 Conformer: "" Number of residues, atoms: 214, 1658 Classifications: {'peptide': 214} Link IDs: {'PTRANS': 21, 'TRANS': 192} Chain: "1F" Number of atoms: 3325 Number of conformers: 1 Conformer: "" Number of residues, atoms: 432, 3325 Classifications: {'peptide': 432} Link IDs: {'PCIS': 2, 'PTRANS': 19, 'TRANS': 410} Chain: "1G" Number of atoms: 5362 Number of conformers: 1 Conformer: "" Number of residues, atoms: 699, 5362 Classifications: {'peptide': 699} Link IDs: {'PTRANS': 33, 'TRANS': 665} Chain: "1H" Number of atoms: 2344 Number of conformers: 1 Conformer: "" Number of residues, atoms: 297, 2344 Classifications: {'peptide': 297} Link IDs: {'PTRANS': 20, 'TRANS': 276} Chain breaks: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "1I" Number of atoms: 1412 Number of conformers: 1 Conformer: "" Number of residues, atoms: 176, 1412 Classifications: {'peptide': 176} Link IDs: {'PCIS': 1, 'PTRANS': 9, 'TRANS': 165} Chain: "1J" Number of atoms: 1339 Number of conformers: 1 Conformer: "" Number of residues, atoms: 175, 1339 Classifications: {'peptide': 175} Link IDs: {'PTRANS': 3, 'TRANS': 171} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "1K" Number of atoms: 750 Number of conformers: 1 Conformer: "" Number of residues, atoms: 98, 750 Classifications: {'peptide': 98} Link IDs: {'PTRANS': 2, 'TRANS': 95} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "1L" Number of atoms: 4818 Number of conformers: 1 Conformer: "" Number of residues, atoms: 606, 4818 Classifications: {'peptide': 606} Link IDs: {'PTRANS': 28, 'TRANS': 577} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "1M" Number of atoms: 3632 Number of conformers: 1 Conformer: "" Number of residues, atoms: 459, 3632 Classifications: {'peptide': 459} Link IDs: {'PCIS': 1, 'PTRANS': 18, 'TRANS': 439} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "1N" Number of atoms: 2712 Number of conformers: 1 Conformer: "" Number of residues, atoms: 347, 2712 Classifications: {'peptide': 347} Link IDs: {'PCIS': 1, 'PTRANS': 17, 'TRANS': 328} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'FME:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "1O" Number of atoms: 2590 Number of conformers: 1 Conformer: "" Number of residues, atoms: 320, 2590 Classifications: {'peptide': 320} Link IDs: {'PTRANS': 16, 'TRANS': 303} Chain: "1P" Number of atoms: 2751 Number of conformers: 1 Conformer: "" Number of residues, atoms: 342, 2751 Classifications: {'peptide': 342} Link IDs: {'PTRANS': 22, 'TRANS': 319} Chain: "1Q" Number of atoms: 1047 Number of conformers: 1 Conformer: "" Number of residues, atoms: 129, 1047 Classifications: {'peptide': 129} Link IDs: {'PTRANS': 6, 'TRANS': 122} Chain: "1R" Number of atoms: 741 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 741 Classifications: {'peptide': 96} Link IDs: {'PTRANS': 4, 'TRANS': 91} Chain: "1S" Number of atoms: 700 Number of conformers: 1 Conformer: "" Number of residues, atoms: 87, 700 Classifications: {'peptide': 87} Link IDs: {'PTRANS': 4, 'TRANS': 82} Chain: "1T" Number of atoms: 689 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 689 Classifications: {'peptide': 85} Link IDs: {'PTRANS': 4, 'TRANS': 80} Chain: "1U" Number of atoms: 694 Number of conformers: 1 Conformer: "" Number of residues, atoms: 86, 694 Classifications: {'peptide': 86} Link IDs: {'PTRANS': 5, 'TRANS': 80} Chain: "1V" Number of atoms: 927 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 927 Classifications: {'peptide': 115} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 106} Chain: "1W" Number of atoms: 971 Number of conformers: 1 Conformer: "" Number of residues, atoms: 115, 971 Classifications: {'peptide': 115} Link IDs: {'PTRANS': 6, 'TRANS': 108} Chain: "1X" Number of atoms: 1398 Number of conformers: 1 Conformer: "" Number of residues, atoms: 171, 1398 Classifications: {'peptide': 171} Link IDs: {'PTRANS': 12, 'TRANS': 158} Chain: "1Y" Number of atoms: 1016 Number of conformers: 1 Conformer: "" Number of residues, atoms: 139, 1016 Classifications: {'peptide': 139} Link IDs: {'PTRANS': 6, 'TRANS': 132} Chain: "1Z" Number of atoms: 1168 Number of conformers: 1 Conformer: "" Number of residues, atoms: 141, 1168 Classifications: {'peptide': 141} Link IDs: {'PTRANS': 8, 'TRANS': 132} Chain: "1a" Number of atoms: 562 Number of conformers: 1 Conformer: "" Number of residues, atoms: 70, 562 Classifications: {'peptide': 70} Link IDs: {'PTRANS': 2, 'TRANS': 67} Chain: "1b" Number of atoms: 643 Number of conformers: 1 Conformer: "" Number of residues, atoms: 83, 643 Classifications: {'peptide': 83} Link IDs: {'PTRANS': 11, 'TRANS': 71} Chain: "1c" Number of atoms: 417 Number of conformers: 1 Conformer: "" Number of residues, atoms: 49, 417 Classifications: {'peptide': 49} Link IDs: {'PTRANS': 3, 'TRANS': 45} Chain: "1d" Number of atoms: 996 Number of conformers: 1 Conformer: "" Number of residues, atoms: 121, 996 Unusual residues: {'ACE': 1} Classifications: {'peptide': 120, 'undetermined': 1} Link IDs: {'ACE_C-N': 1, 'PTRANS': 11, 'TRANS': 108} Chain breaks: 1 Chain: "1e" Number of atoms: 816 Number of conformers: 1 Conformer: "" Number of residues, atoms: 99, 816 Classifications: {'peptide': 99} Link IDs: {'PTRANS': 5, 'TRANS': 93} Chain: "1f" Number of atoms: 487 Number of conformers: 1 Conformer: "" Number of residues, atoms: 57, 487 Classifications: {'peptide': 57} Link IDs: {'PTRANS': 2, 'TRANS': 54} Chain: "1g" Number of atoms: 835 Number of conformers: 1 Conformer: "" Number of residues, atoms: 100, 835 Classifications: {'peptide': 100} Link IDs: {'PTRANS': 8, 'TRANS': 91} Chain: "1h" Number of atoms: 1151 Number of conformers: 1 Conformer: "" Number of residues, atoms: 138, 1151 Classifications: {'peptide': 138} Link IDs: {'PTRANS': 10, 'TRANS': 127} Chain: "1i" Number of atoms: 1100 Number of conformers: 1 Conformer: "" Number of residues, atoms: 127, 1100 Classifications: {'peptide': 127} Link IDs: {'PCIS': 1, 'PTRANS': 12, 'TRANS': 113} Chain breaks: 1 Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'SAC:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "1j" Number of atoms: 601 Number of conformers: 1 Conformer: "" Number of residues, atoms: 71, 601 Classifications: {'peptide': 71} Link IDs: {'PTRANS': 6, 'TRANS': 64} Chain: "1k" Number of atoms: 649 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 649 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 3, 'TRANS': 77} Chain: "1l" Number of atoms: 1310 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1310 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 20, 'TRANS': 135} Chain: "1m" Number of atoms: 1062 Number of conformers: 1 Conformer: "" Number of residues, atoms: 128, 1062 Classifications: {'peptide': 128} Link IDs: {'PTRANS': 11, 'TRANS': 116} Chain: "1n" Number of atoms: 1495 Number of conformers: 1 Conformer: "" Number of residues, atoms: 172, 1495 Classifications: {'peptide': 172} Link IDs: {'PTRANS': 16, 'TRANS': 155} Chain: "1o" Number of atoms: 1045 Number of conformers: 1 Conformer: "" Number of residues, atoms: 122, 1045 Classifications: {'peptide': 122} Link IDs: {'PCIS': 2, 'PTRANS': 5, 'TRANS': 114} Chain: "1p" Number of atoms: 1449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 173, 1449 Classifications: {'peptide': 173} Link IDs: {'PTRANS': 10, 'TRANS': 162} Chain: "1q" Number of atoms: 1212 Number of conformers: 1 Conformer: "" Number of residues, atoms: 145, 1212 Classifications: {'peptide': 145} Link IDs: {'PTRANS': 11, 'TRANS': 133} Chain: "1r" Number of atoms: 767 Number of conformers: 1 Conformer: "" Number of residues, atoms: 96, 767 Unusual residues: {'ACE': 1} Classifications: {'peptide': 95, 'undetermined': 1} Link IDs: {'ACE_C-N': 1, 'PTRANS': 11, 'TRANS': 83} Chain breaks: 2 Chain: "1s" Number of atoms: 382 Number of conformers: 1 Conformer: "" Number of residues, atoms: 45, 382 Classifications: {'peptide': 45} Link IDs: {'PTRANS': 4, 'TRANS': 40} Chain: "1A" Number of atoms: 47 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 47 Unusual residues: {'3PE': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 4 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 4 Chain: "1B" Number of atoms: 8 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 8 Unusual residues: {'SF4': 1} Classifications: {'undetermined': 1} Chain: "1E" Number of atoms: 4 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 4 Unusual residues: {'FES': 1} Classifications: {'undetermined': 1} Chain: "1F" Number of atoms: 39 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 39 Unusual residues: {'FMN': 1, 'SF4': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "1G" Number of atoms: 21 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 21 Unusual residues: {' K': 1, 'FES': 1, 'SF4': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Chain: "1I" Number of atoms: 114 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 114 Unusual residues: {'PC1': 2, 'SF4': 2} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 10 Unresolved non-hydrogen dihedrals: 10 Chain: "1J" Number of atoms: 35 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 35 Unusual residues: {'PC1': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 19 Unresolved non-hydrogen angles: 19 Unresolved non-hydrogen dihedrals: 19 Chain: "1L" Number of atoms: 147 Number of conformers: 1 Conformer: "" Number of residues, atoms: 4, 147 Unusual residues: {'3PE': 2, 'MYR': 1, 'PC1': 1} Classifications: {'undetermined': 4} Link IDs: {None: 3} Unresolved non-hydrogen bonds: 25 Unresolved non-hydrogen angles: 26 Unresolved non-hydrogen dihedrals: 24 Planarities with less than four sites: {'MYR:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "1M" Number of atoms: 51 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 51 Unusual residues: {'PGT': 1} Classifications: {'undetermined': 1} Chain: "1N" Number of atoms: 128 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 128 Unusual residues: {'3PE': 1, 'CDL': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 23 Unresolved non-hydrogen angles: 23 Unresolved non-hydrogen dihedrals: 23 Chain: "1O" Number of atoms: 33 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 33 Unusual residues: {' MG': 1, 'GTP': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "1P" Number of atoms: 48 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 48 Unusual residues: {'NDP': 1} Classifications: {'undetermined': 1} Chain: "1R" Number of atoms: 1 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 1 Unusual residues: {' ZN': 1} Classifications: {'undetermined': 1} Chain: "1W" Number of atoms: 37 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 37 Unusual residues: {'EHZ': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 3 Chain: "1Y" Number of atoms: 82 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 82 Unusual residues: {'3PE': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Unresolved non-hydrogen bonds: 20 Unresolved non-hydrogen angles: 20 Unresolved non-hydrogen dihedrals: 20 Chain: "1f" Number of atoms: 46 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 46 Unusual residues: {'PC1': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 8 Chain: "1n" Number of atoms: 37 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 37 Unusual residues: {'EHZ': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 3 Chain: "1r" Number of atoms: 61 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 61 Unusual residues: {'CDL': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 39 Unresolved non-hydrogen angles: 39 Unresolved non-hydrogen dihedrals: 39 List of CYS excluded from plausible disulfide bonds: (reason: may participate in coordination) ATOM 949 SG CYS1B 54 55.455 66.960 115.373 1.00 70.34 S ATOM 1683 SG CYS1B 149 50.916 66.637 119.407 1.00 65.68 S ATOM 955 SG CYS1B 55 51.760 68.992 113.022 1.00 73.38 S ATOM 1453 SG CYS1B 119 52.935 72.009 119.070 1.00 67.90 S ATOM 7948 SG CYS1E 103 32.189 29.630 177.545 1.00252.79 S ATOM 7982 SG CYS1E 108 31.995 26.283 176.381 1.00251.08 S ATOM 7948 SG CYS1E 103 32.189 29.630 177.545 1.00252.79 S ATOM 8262 SG CYS1E 144 36.218 29.534 177.065 1.00236.71 S ATOM 8285 SG CYS1E 148 36.478 28.855 179.667 1.00258.81 S ATOM 11512 SG CYS1F 362 47.984 46.317 168.626 1.00145.40 S ATOM 11493 SG CYS1F 359 42.778 47.394 172.913 1.00163.72 S ATOM 11854 SG CYS1F 405 47.430 43.597 174.565 1.00160.71 S ATOM 11532 SG CYS1F 365 44.271 42.590 168.917 1.00148.17 S ATOM 12888 SG CYS1G 105 43.328 57.010 147.823 1.00 93.14 S ATOM 12949 SG CYS1G 114 45.528 60.146 153.090 1.00 99.50 S ATOM 12909 SG CYS1G 108 39.709 61.556 151.249 1.00 98.29 S ATOM 13305 SG CYS1G 159 38.554 62.019 166.279 1.00112.79 S ATOM 13635 SG CYS1G 203 40.829 62.300 160.071 1.00104.73 S ATOM 13258 SG CYS1G 153 38.527 56.655 162.571 1.00114.78 S ATOM 13281 SG CYS1G 156 44.001 59.393 163.621 1.00112.21 S ATOM 12395 SG CYS1G 41 49.912 57.076 167.930 1.00113.10 S ATOM 12481 SG CYS1G 52 50.411 55.602 164.307 1.00125.40 S ATOM 12506 SG CYS1G 55 55.464 55.406 167.371 1.00129.65 S ATOM 12607 SG CYS1G 69 53.778 58.170 169.571 1.00136.46 S ATOM 20756 SG CYS1I 116 44.343 66.511 124.049 1.00 62.26 S ATOM 20530 SG CYS1I 87 46.394 68.015 129.515 1.00 68.45 S ATOM 20782 SG CYS1I 119 49.093 62.919 126.496 1.00 63.79 S ATOM 20803 SG CYS1I 122 43.042 62.190 128.065 1.00 70.95 S ATOM 20480 SG CYS1I 80 40.040 61.595 139.269 1.00 75.26 S ATOM 20832 SG CYS1I 126 38.387 58.727 134.454 1.00 75.03 S ATOM 20503 SG CYS1I 83 40.940 64.882 134.254 1.00 71.56 S ATOM 20461 SG CYS1I 77 35.024 64.358 135.553 1.00 84.85 S ATOM 41343 SG CYS1R 59 27.981 50.222 143.802 1.00115.67 S ATOM 41521 SG CYS1R 84 29.776 53.572 144.126 1.00116.62 S ATOM 41543 SG CYS1R 87 28.510 52.438 140.658 1.00111.28 S Time building chain proxies: 28.33, per 1000 atoms: 0.42 Number of scatterers: 67103 At special positions: 0 Unit cell: (207.48, 226.1, 223.44, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 9 Type Number sf(0) Zn 1 29.99 Fe 28 26.01 K 1 19.00 S 487 16.00 P 25 15.00 Mg 1 11.99 O 12037 8.00 N 11232 7.00 C 43291 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=7, symmetry=0 Simple disulfide: pdb=" SG CYS1X 45 " - pdb=" SG CYS1X 55 " distance=2.03 Simple disulfide: pdb=" SG CYS1X 77 " - pdb=" SG CYS1X 109 " distance=2.04 Simple disulfide: pdb=" SG CYS1Y 17 " - pdb=" SG CYS1Y 74 " distance=2.03 Simple disulfide: pdb=" SG CYS1Y 94 " - pdb=" SG CYS1Y 114 " distance=2.03 Simple disulfide: pdb=" SG CYS1e 32 " - pdb=" SG CYS1e 65 " distance=2.03 Simple disulfide: pdb=" SG CYS1e 42 " - pdb=" SG CYS1e 55 " distance=2.03 Simple disulfide: pdb=" SG CYS1p 112 " - pdb=" SG CYS1p 124 " distance=2.02 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=15, symmetry=0 Number of additional bonds: simple=15, symmetry=0 Coordination: Other bonds: Time building additional restraints: 24.87 Conformation dependent library (CDL) restraints added in 9.6 seconds Dynamic metal coordination Iron sulfur cluster coordination pdb=" FES1E 301 " pdb="FE2 FES1E 301 " - pdb=" SG CYS1E 144 " pdb="FE2 FES1E 301 " - pdb=" SG CYS1E 148 " pdb="FE1 FES1E 301 " - pdb=" SG CYS1E 103 " pdb="FE1 FES1E 301 " - pdb=" SG CYS1E 108 " pdb="FE1 FES1E 301 " - pdb=" SD MET1E 153 " pdb=" FES1G 803 " pdb="FE2 FES1G 803 " - pdb=" SG CYS1G 55 " pdb="FE1 FES1G 803 " - pdb=" SG CYS1G 52 " pdb="FE1 FES1G 803 " - pdb=" SG CYS1G 41 " pdb="FE2 FES1G 803 " - pdb=" SG CYS1G 69 " pdb=" SF41B 201 " pdb="FE1 SF41B 201 " - pdb=" SG CYS1B 54 " pdb="FE4 SF41B 201 " - pdb=" SG CYS1B 119 " pdb="FE2 SF41B 201 " - pdb=" SG CYS1B 149 " pdb="FE3 SF41B 201 " - pdb=" SG CYS1B 55 " pdb=" SF41F 502 " pdb="FE2 SF41F 502 " - pdb=" SG CYS1F 359 " pdb="FE1 SF41F 502 " - pdb=" SG CYS1F 362 " pdb="FE4 SF41F 502 " - pdb=" SG CYS1F 365 " pdb="FE3 SF41F 502 " - pdb=" SG CYS1F 405 " pdb=" SF41G 801 " pdb="FE3 SF41G 801 " - pdb=" NE2 HIS1G 101 " pdb="FE1 SF41G 801 " - pdb=" SG CYS1G 105 " pdb="FE4 SF41G 801 " - pdb=" SG CYS1G 108 " pdb="FE2 SF41G 801 " - pdb=" SG CYS1G 114 " pdb=" SF41G 802 " pdb="FE4 SF41G 802 " - pdb=" SG CYS1G 156 " pdb="FE2 SF41G 802 " - pdb=" SG CYS1G 203 " pdb="FE3 SF41G 802 " - pdb=" SG CYS1G 153 " pdb="FE1 SF41G 802 " - pdb=" SG CYS1G 159 " pdb=" SF41I 201 " pdb="FE1 SF41I 201 " - pdb=" SG CYS1I 116 " pdb="FE4 SF41I 201 " - pdb=" SG CYS1I 122 " pdb="FE3 SF41I 201 " - pdb=" SG CYS1I 119 " pdb="FE2 SF41I 201 " - pdb=" SG CYS1I 87 " pdb=" SF41I 202 " pdb="FE1 SF41I 202 " - pdb=" SG CYS1I 80 " pdb="FE2 SF41I 202 " - pdb=" SG CYS1I 126 " pdb="FE3 SF41I 202 " - pdb=" SG CYS1I 83 " pdb="FE4 SF41I 202 " - pdb=" SG CYS1I 77 " Number of angles added : 86 Zn2+ tetrahedral coordination pdb=" ZN1R 201 " pdb="ZN ZN1R 201 " - pdb=" NE2 HIS1R 68 " pdb="ZN ZN1R 201 " - pdb=" SG CYS1R 84 " pdb="ZN ZN1R 201 " - pdb=" SG CYS1R 59 " pdb="ZN ZN1R 201 " - pdb=" SG CYS1R 87 " Number of angles added : 3 16270 Ramachandran restraints generated. 8135 Oldfield, 0 Emsley, 8135 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 15474 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 340 helices and 29 sheets defined 51.0% alpha, 2.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.79 Creating SS restraints... Processing helix chain '1A' and resid 3 through 19 removed outlier: 3.918A pdb=" N ASN1A 10 " --> pdb=" O THR1A 6 " (cutoff:3.500A) removed outlier: 4.477A pdb=" N VAL1A 11 " --> pdb=" O LEU1A 7 " (cutoff:3.500A) Processing helix chain '1A' and resid 54 through 80 removed outlier: 3.501A pdb=" N GLU1A 68 " --> pdb=" O LEU1A 64 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N LEU1A 71 " --> pdb=" O LEU1A 67 " (cutoff:3.500A) Proline residue: 1A 74 - end of helix removed outlier: 5.906A pdb=" N TRP1A 77 " --> pdb=" O LEU1A 73 " (cutoff:3.500A) removed outlier: 4.196A pdb=" N GLN1A 80 " --> pdb=" O PRO1A 76 " (cutoff:3.500A) Processing helix chain '1A' and resid 84 through 107 Processing helix chain '1B' and resid 26 through 39 removed outlier: 3.716A pdb=" N VAL1B 30 " --> pdb=" O GLY1B 26 " (cutoff:3.500A) Processing helix chain '1B' and resid 54 through 61 removed outlier: 3.506A pdb=" N GLU1B 58 " --> pdb=" O CYS1B 55 " (cutoff:3.500A) removed outlier: 3.757A pdb=" N MET1B 59 " --> pdb=" O ALA1B 56 " (cutoff:3.500A) Processing helix chain '1B' and resid 70 through 72 No H-bonds generated for 'chain '1B' and resid 70 through 72' Processing helix chain '1B' and resid 97 through 106 Processing helix chain '1B' and resid 118 through 122 Processing helix chain '1B' and resid 124 through 126 No H-bonds generated for 'chain '1B' and resid 124 through 126' Processing helix chain '1B' and resid 153 through 168 Processing helix chain '1B' and resid 172 through 178 Processing helix chain '1C' and resid 17 through 32 Processing helix chain '1C' and resid 54 through 66 removed outlier: 3.610A pdb=" N VAL1C 57 " --> pdb=" O PRO1C 54 " (cutoff:3.500A) removed outlier: 4.350A pdb=" N ILE1C 58 " --> pdb=" O ASP1C 55 " (cutoff:3.500A) Proline residue: 1C 59 - end of helix removed outlier: 3.722A pdb=" N LEU1C 64 " --> pdb=" O LEU1C 61 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N ASP1C 66 " --> pdb=" O PHE1C 63 " (cutoff:3.500A) Processing helix chain '1C' and resid 125 through 137 removed outlier: 3.717A pdb=" N TRP1C 129 " --> pdb=" O ALA1C 126 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N GLU1C 131 " --> pdb=" O ASN1C 128 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N ARG1C 132 " --> pdb=" O TRP1C 129 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N GLU1C 133 " --> pdb=" O TYR1C 130 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N MET1C 137 " --> pdb=" O ILE1C 134 " (cutoff:3.500A) Processing helix chain '1D' and resid 8 through 14 removed outlier: 3.797A pdb=" N GLN1D 13 " --> pdb=" O GLU1D 9 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N PHE1D 14 " --> pdb=" O TRP1D 10 " (cutoff:3.500A) Processing helix chain '1D' and resid 56 through 58 No H-bonds generated for 'chain '1D' and resid 56 through 58' Processing helix chain '1D' and resid 87 through 93 removed outlier: 4.044A pdb=" N TYR1D 93 " --> pdb=" O LYS1D 89 " (cutoff:3.500A) Processing helix chain '1D' and resid 96 through 104 Proline residue: 1D 101 - end of helix Processing helix chain '1D' and resid 111 through 126 Processing helix chain '1D' and resid 132 through 161 Processing helix chain '1D' and resid 165 through 184 removed outlier: 3.980A pdb=" N GLU1D 175 " --> pdb=" O PHE1D 171 " (cutoff:3.500A) removed outlier: 4.287A pdb=" N LYS1D 176 " --> pdb=" O GLU1D 172 " (cutoff:3.500A) removed outlier: 3.797A pdb=" N MET1D 177 " --> pdb=" O GLU1D 173 " (cutoff:3.500A) Processing helix chain '1D' and resid 207 through 227 removed outlier: 3.933A pdb=" N SER1D 219 " --> pdb=" O SER1D 215 " (cutoff:3.500A) removed outlier: 5.499A pdb=" N PHE1D 220 " --> pdb=" O LYS1D 216 " (cutoff:3.500A) removed outlier: 3.620A pdb=" N ARG1D 221 " --> pdb=" O ASN1D 217 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N ASP1D 223 " --> pdb=" O SER1D 219 " (cutoff:3.500A) removed outlier: 4.178A pdb=" N GLU1D 224 " --> pdb=" O PHE1D 220 " (cutoff:3.500A) removed outlier: 3.966A pdb=" N LEU1D 225 " --> pdb=" O ARG1D 221 " (cutoff:3.500A) Processing helix chain '1D' and resid 233 through 237 Processing helix chain '1D' and resid 247 through 252 Processing helix chain '1D' and resid 258 through 262 Processing helix chain '1D' and resid 269 through 272 No H-bonds generated for 'chain '1D' and resid 269 through 272' Processing helix chain '1D' and resid 293 through 316 Processing helix chain '1D' and resid 335 through 338 No H-bonds generated for 'chain '1D' and resid 335 through 338' Processing helix chain '1D' and resid 342 through 351 Processing helix chain '1D' and resid 394 through 405 removed outlier: 4.064A pdb=" N GLY1D 401 " --> pdb=" O ALA1D 397 " (cutoff:3.500A) removed outlier: 4.604A pdb=" N LEU1D 402 " --> pdb=" O HIS1D 398 " (cutoff:3.500A) removed outlier: 5.066A pdb=" N ASP1D 403 " --> pdb=" O LEU1D 399 " (cutoff:3.500A) removed outlier: 6.211A pdb=" N LYS1D 404 " --> pdb=" O ALA1D 400 " (cutoff:3.500A) Processing helix chain '1D' and resid 411 through 420 removed outlier: 4.539A pdb=" N ALA1D 416 " --> pdb=" O ALA1D 412 " (cutoff:3.500A) Processing helix chain '1E' and resid 25 through 35 removed outlier: 3.749A pdb=" N GLU1E 32 " --> pdb=" O TYR1E 28 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N ILE1E 34 " --> pdb=" O ARG1E 30 " (cutoff:3.500A) Processing helix chain '1E' and resid 43 through 47 Processing helix chain '1E' and resid 49 through 58 removed outlier: 3.512A pdb=" N LEU1E 53 " --> pdb=" O PRO1E 49 " (cutoff:3.500A) Processing helix chain '1E' and resid 63 through 72 removed outlier: 3.552A pdb=" N GLU1E 71 " --> pdb=" O ASN1E 67 " (cutoff:3.500A) Processing helix chain '1E' and resid 77 through 86 Processing helix chain '1E' and resid 106 through 109 No H-bonds generated for 'chain '1E' and resid 106 through 109' Processing helix chain '1E' and resid 114 through 124 removed outlier: 4.120A pdb=" N GLU1E 118 " --> pdb=" O ASP1E 114 " (cutoff:3.500A) Processing helix chain '1E' and resid 166 through 177 removed outlier: 3.710A pdb=" N ASP1E 174 " --> pdb=" O GLU1E 170 " (cutoff:3.500A) Processing helix chain '1F' and resid 33 through 39 Processing helix chain '1F' and resid 45 through 51 Processing helix chain '1F' and resid 53 through 63 Processing helix chain '1F' and resid 75 through 79 Processing helix chain '1F' and resid 106 through 129 Proline residue: 1F 115 - end of helix removed outlier: 3.807A pdb=" N LEU1F 118 " --> pdb=" O ASP1F 114 " (cutoff:3.500A) Processing helix chain '1F' and resid 140 through 159 removed outlier: 4.869A pdb=" N ASN1F 144 " --> pdb=" O GLU1F 141 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N GLU1F 158 " --> pdb=" O GLU1F 155 " (cutoff:3.500A) Processing helix chain '1F' and resid 166 through 168 No H-bonds generated for 'chain '1F' and resid 166 through 168' Processing helix chain '1F' and resid 184 through 187 Processing helix chain '1F' and resid 189 through 197 removed outlier: 4.410A pdb=" N GLU1F 194 " --> pdb=" O THR1F 190 " (cutoff:3.500A) Processing helix chain '1F' and resid 215 through 217 No H-bonds generated for 'chain '1F' and resid 215 through 217' Processing helix chain '1F' and resid 225 through 237 Proline residue: 1F 232 - end of helix Processing helix chain '1F' and resid 239 through 243 Processing helix chain '1F' and resid 278 through 282 Processing helix chain '1F' and resid 291 through 293 No H-bonds generated for 'chain '1F' and resid 291 through 293' Processing helix chain '1F' and resid 309 through 312 No H-bonds generated for 'chain '1F' and resid 309 through 312' Processing helix chain '1F' and resid 319 through 322 No H-bonds generated for 'chain '1F' and resid 319 through 322' Processing helix chain '1F' and resid 343 through 356 Processing helix chain '1F' and resid 363 through 380 removed outlier: 4.236A pdb=" N ASP1F 370 " --> pdb=" O ARG1F 366 " (cutoff:3.500A) removed outlier: 4.502A pdb=" N ALA1F 377 " --> pdb=" O ASN1F 373 " (cutoff:3.500A) Processing helix chain '1F' and resid 386 through 398 removed outlier: 4.004A pdb=" N ASP1F 390 " --> pdb=" O PRO1F 386 " (cutoff:3.500A) Processing helix chain '1F' and resid 407 through 436 Proline residue: 1F 414 - end of helix removed outlier: 3.526A pdb=" N ARG1F 420 " --> pdb=" O GLN1F 416 " (cutoff:3.500A) Proline residue: 1F 424 - end of helix removed outlier: 3.829A pdb=" N GLN1F 432 " --> pdb=" O GLU1F 428 " (cutoff:3.500A) Processing helix chain '1G' and resid 27 through 33 removed outlier: 3.632A pdb=" N GLU1G 31 " --> pdb=" O LEU1G 27 " (cutoff:3.500A) removed outlier: 5.247A pdb=" N LYS1G 32 " --> pdb=" O GLN1G 28 " (cutoff:3.500A) removed outlier: 4.274A pdb=" N VAL1G 33 " --> pdb=" O ALA1G 29 " (cutoff:3.500A) No H-bonds generated for 'chain '1G' and resid 27 through 33' Processing helix chain '1G' and resid 68 through 70 No H-bonds generated for 'chain '1G' and resid 68 through 70' Processing helix chain '1G' and resid 84 through 99 Processing helix chain '1G' and resid 115 through 122 removed outlier: 3.610A pdb=" N MET1G 121 " --> pdb=" O GLN1G 117 " (cutoff:3.500A) removed outlier: 3.529A pdb=" N MET1G 122 " --> pdb=" O ASP1G 118 " (cutoff:3.500A) Processing helix chain '1G' and resid 150 through 152 No H-bonds generated for 'chain '1G' and resid 150 through 152' Processing helix chain '1G' and resid 158 through 165 Processing helix chain '1G' and resid 196 through 202 removed outlier: 3.652A pdb=" N ILE1G 202 " --> pdb=" O ILE1G 199 " (cutoff:3.500A) Processing helix chain '1G' and resid 219 through 221 No H-bonds generated for 'chain '1G' and resid 219 through 221' Processing helix chain '1G' and resid 265 through 268 No H-bonds generated for 'chain '1G' and resid 265 through 268' Processing helix chain '1G' and resid 271 through 275 Processing helix chain '1G' and resid 296 through 308 removed outlier: 3.690A pdb=" N MET1G 306 " --> pdb=" O ARG1G 302 " (cutoff:3.500A) Processing helix chain '1G' and resid 312 through 314 No H-bonds generated for 'chain '1G' and resid 312 through 314' Processing helix chain '1G' and resid 325 through 337 Processing helix chain '1G' and resid 355 through 357 No H-bonds generated for 'chain '1G' and resid 355 through 357' Processing helix chain '1G' and resid 359 through 361 No H-bonds generated for 'chain '1G' and resid 359 through 361' Processing helix chain '1G' and resid 368 through 370 No H-bonds generated for 'chain '1G' and resid 368 through 370' Processing helix chain '1G' and resid 384 through 387 No H-bonds generated for 'chain '1G' and resid 384 through 387' Processing helix chain '1G' and resid 389 through 402 Processing helix chain '1G' and resid 426 through 434 Processing helix chain '1G' and resid 438 through 445 removed outlier: 3.539A pdb=" N GLN1G 441 " --> pdb=" O PRO1G 438 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N GLU1G 445 " --> pdb=" O ILE1G 442 " (cutoff:3.500A) Processing helix chain '1G' and resid 455 through 459 Processing helix chain '1G' and resid 463 through 479 Processing helix chain '1G' and resid 497 through 505 removed outlier: 4.645A pdb=" N ALA1G 501 " --> pdb=" O ALA1G 497 " (cutoff:3.500A) Processing helix chain '1G' and resid 512 through 516 Processing helix chain '1G' and resid 596 through 606 removed outlier: 3.616A pdb=" N ILE1G 600 " --> pdb=" O ASP1G 596 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N ILE1G 606 " --> pdb=" O ALA1G 602 " (cutoff:3.500A) Processing helix chain '1G' and resid 616 through 626 Processing helix chain '1G' and resid 628 through 631 No H-bonds generated for 'chain '1G' and resid 628 through 631' Processing helix chain '1G' and resid 642 through 651 removed outlier: 3.870A pdb=" N LEU1G 651 " --> pdb=" O GLU1G 647 " (cutoff:3.500A) Processing helix chain '1G' and resid 668 through 672 removed outlier: 4.232A pdb=" N TYR1G 672 " --> pdb=" O ILE1G 668 " (cutoff:3.500A) No H-bonds generated for 'chain '1G' and resid 668 through 672' Processing helix chain '1G' and resid 676 through 680 Processing helix chain '1G' and resid 683 through 693 Processing helix chain '1H' and resid 3 through 27 Proline residue: 1H 12 - end of helix removed outlier: 3.638A pdb=" N THR1H 21 " --> pdb=" O VAL1H 17 " (cutoff:3.500A) removed outlier: 4.165A pdb=" N LEU1H 22 " --> pdb=" O ALA1H 18 " (cutoff:3.500A) Processing helix chain '1H' and resid 30 through 32 No H-bonds generated for 'chain '1H' and resid 30 through 32' Processing helix chain '1H' and resid 42 through 54 removed outlier: 6.041A pdb=" N LEU1H 46 " --> pdb=" O TYR1H 43 " (cutoff:3.500A) Proline residue: 1H 48 - end of helix removed outlier: 3.827A pdb=" N ASP1H 51 " --> pdb=" O PRO1H 48 " (cutoff:3.500A) removed outlier: 3.507A pdb=" N LYS1H 54 " --> pdb=" O ASP1H 51 " (cutoff:3.500A) Processing helix chain '1H' and resid 68 through 86 Proline residue: 1H 75 - end of helix removed outlier: 4.089A pdb=" N ALA1H 82 " --> pdb=" O GLY1H 78 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N TRP1H 86 " --> pdb=" O ALA1H 82 " (cutoff:3.500A) Processing helix chain '1H' and resid 101 through 110 Processing helix chain '1H' and resid 112 through 121 removed outlier: 3.914A pdb=" N ILE1H 116 " --> pdb=" O ALA1H 112 " (cutoff:3.500A) Processing helix chain '1H' and resid 126 through 156 removed outlier: 4.028A pdb=" N VAL1H 144 " --> pdb=" O ILE1H 140 " (cutoff:3.500A) removed outlier: 4.347A pdb=" N THR1H 145 " --> pdb=" O SER1H 141 " (cutoff:3.500A) removed outlier: 4.245A pdb=" N MET1H 156 " --> pdb=" O SER1H 152 " (cutoff:3.500A) Processing helix chain '1H' and resid 162 through 169 removed outlier: 3.954A pdb=" N ILE1H 166 " --> pdb=" O SER1H 163 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLN1H 169 " --> pdb=" O ILE1H 166 " (cutoff:3.500A) Processing helix chain '1H' and resid 174 through 176 No H-bonds generated for 'chain '1H' and resid 174 through 176' Processing helix chain '1H' and resid 179 through 192 removed outlier: 3.742A pdb=" N MET1H 184 " --> pdb=" O PRO1H 180 " (cutoff:3.500A) Processing helix chain '1H' and resid 221 through 241 removed outlier: 3.761A pdb=" N ILE1H 231 " --> pdb=" O GLU1H 227 " (cutoff:3.500A) Processing helix chain '1H' and resid 252 through 274 Processing helix chain '1H' and resid 282 through 290 removed outlier: 4.032A pdb=" N LEU1H 289 " --> pdb=" O LEU1H 285 " (cutoff:3.500A) Processing helix chain '1H' and resid 293 through 310 Proline residue: 1H 308 - end of helix Processing helix chain '1I' and resid 14 through 25 Processing helix chain '1I' and resid 29 through 41 Processing helix chain '1I' and resid 82 through 86 Processing helix chain '1I' and resid 121 through 125 Processing helix chain '1I' and resid 144 through 147 No H-bonds generated for 'chain '1I' and resid 144 through 147' Processing helix chain '1I' and resid 151 through 160 Processing helix chain '1I' and resid 163 through 170 Processing helix chain '1J' and resid 5 through 21 removed outlier: 3.540A pdb=" N VAL1J 14 " --> pdb=" O SER1J 10 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N PHE1J 20 " --> pdb=" O GLY1J 16 " (cutoff:3.500A) Processing helix chain '1J' and resid 26 through 46 removed outlier: 4.120A pdb=" N SER1J 36 " --> pdb=" O GLY1J 32 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N CYS1J 41 " --> pdb=" O GLY1J 37 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N GLY1J 42 " --> pdb=" O GLY1J 38 " (cutoff:3.500A) Processing helix chain '1J' and resid 50 through 58 removed outlier: 3.561A pdb=" N PHE1J 57 " --> pdb=" O GLY1J 53 " (cutoff:3.500A) Processing helix chain '1J' and resid 64 through 75 Processing helix chain '1J' and resid 88 through 110 Processing helix chain '1J' and resid 124 through 127 removed outlier: 3.652A pdb=" N ILE1J 127 " --> pdb=" O ASP1J 124 " (cutoff:3.500A) No H-bonds generated for 'chain '1J' and resid 124 through 127' Processing helix chain '1J' and resid 138 through 147 removed outlier: 3.830A pdb=" N ILE1J 143 " --> pdb=" O GLU1J 139 " (cutoff:3.500A) removed outlier: 4.315A pdb=" N LEU1J 146 " --> pdb=" O GLY1J 142 " (cutoff:3.500A) removed outlier: 5.015A pdb=" N TYR1J 147 " --> pdb=" O ILE1J 143 " (cutoff:3.500A) Processing helix chain '1J' and resid 153 through 172 Processing helix chain '1K' and resid 3 through 19 removed outlier: 3.758A pdb=" N ILE1K 8 " --> pdb=" O VAL1K 4 " (cutoff:3.500A) Processing helix chain '1K' and resid 26 through 51 removed outlier: 3.636A pdb=" N GLU1K 34 " --> pdb=" O LEU1K 30 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N GLY1K 35 " --> pdb=" O LEU1K 31 " (cutoff:3.500A) Processing helix chain '1K' and resid 54 through 84 removed outlier: 3.854A pdb=" N MET1K 58 " --> pdb=" O LEU1K 55 " (cutoff:3.500A) Proline residue: 1K 60 - end of helix removed outlier: 3.599A pdb=" N PHE1K 66 " --> pdb=" O LEU1K 63 " (cutoff:3.500A) removed outlier: 5.099A pdb=" N ALA1K 68 " --> pdb=" O VAL1K 65 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N GLU1K 70 " --> pdb=" O ALA1K 67 " (cutoff:3.500A) removed outlier: 4.155A pdb=" N LEU1K 77 " --> pdb=" O GLY1K 74 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N VAL1K 79 " --> pdb=" O SER1K 76 " (cutoff:3.500A) removed outlier: 4.129A pdb=" N SER1K 82 " --> pdb=" O VAL1K 79 " (cutoff:3.500A) removed outlier: 3.596A pdb=" N THR1K 84 " --> pdb=" O VAL1K 81 " (cutoff:3.500A) Processing helix chain '1L' and resid 3 through 24 removed outlier: 4.029A pdb=" N THR1L 8 " --> pdb=" O PHE1L 4 " (cutoff:3.500A) removed outlier: 3.897A pdb=" N LEU1L 9 " --> pdb=" O ALA1L 5 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N LEU1L 12 " --> pdb=" O THR1L 8 " (cutoff:3.500A) removed outlier: 4.811A pdb=" N LEU1L 15 " --> pdb=" O THR1L 11 " (cutoff:3.500A) removed outlier: 4.168A pdb=" N THR1L 16 " --> pdb=" O LEU1L 12 " (cutoff:3.500A) removed outlier: 3.853A pdb=" N ILE1L 17 " --> pdb=" O ILE1L 13 " (cutoff:3.500A) Proline residue: 1L 18 - end of helix removed outlier: 3.525A pdb=" N SER1L 22 " --> pdb=" O PRO1L 18 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ASN1L 23 " --> pdb=" O ILE1L 19 " (cutoff:3.500A) Processing helix chain '1L' and resid 32 through 56 removed outlier: 4.086A pdb=" N VAL1L 49 " --> pdb=" O THR1L 45 " (cutoff:3.500A) Proline residue: 1L 50 - end of helix Processing helix chain '1L' and resid 84 through 107 Proline residue: 1L 91 - end of helix removed outlier: 3.587A pdb=" N MET1L 105 " --> pdb=" O MET1L 101 " (cutoff:3.500A) removed outlier: 3.949A pdb=" N TRP1L 106 " --> pdb=" O GLU1L 102 " (cutoff:3.500A) Processing helix chain '1L' and resid 114 through 132 Processing helix chain '1L' and resid 137 through 157 removed outlier: 3.614A pdb=" N GLY1L 148 " --> pdb=" O TRP1L 144 " (cutoff:3.500A) Processing helix chain '1L' and resid 162 through 191 removed outlier: 4.030A pdb=" N GLY1L 181 " --> pdb=" O ILE1L 177 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N PHE1L 182 " --> pdb=" O GLY1L 178 " (cutoff:3.500A) Processing helix chain '1L' and resid 198 through 203 Processing helix chain '1L' and resid 210 through 224 Processing helix chain '1L' and resid 231 through 234 No H-bonds generated for 'chain '1L' and resid 231 through 234' Processing helix chain '1L' and resid 241 through 250 removed outlier: 4.437A pdb=" N SER1L 249 " --> pdb=" O ALA1L 245 " (cutoff:3.500A) removed outlier: 4.194A pdb=" N SER1L 250 " --> pdb=" O LEU1L 246 " (cutoff:3.500A) Processing helix chain '1L' and resid 253 through 262 removed outlier: 3.681A pdb=" N GLY1L 256 " --> pdb=" O VAL1L 253 " (cutoff:3.500A) Processing helix chain '1L' and resid 264 through 267 No H-bonds generated for 'chain '1L' and resid 264 through 267' Processing helix chain '1L' and resid 272 through 290 removed outlier: 3.551A pdb=" N LEU1L 286 " --> pdb=" O ALA1L 282 " (cutoff:3.500A) Processing helix chain '1L' and resid 298 through 319 removed outlier: 3.728A pdb=" N VAL1L 315 " --> pdb=" O GLY1L 311 " (cutoff:3.500A) removed outlier: 3.562A pdb=" N ILE1L 319 " --> pdb=" O VAL1L 315 " (cutoff:3.500A) Processing helix chain '1L' and resid 322 through 349 removed outlier: 3.601A pdb=" N MET1L 338 " --> pdb=" O PHE1L 334 " (cutoff:3.500A) Processing helix chain '1L' and resid 356 through 358 No H-bonds generated for 'chain '1L' and resid 356 through 358' Processing helix chain '1L' and resid 362 through 365 No H-bonds generated for 'chain '1L' and resid 362 through 365' Processing helix chain '1L' and resid 367 through 381 Processing helix chain '1L' and resid 392 through 400 Processing helix chain '1L' and resid 407 through 429 removed outlier: 3.985A pdb=" N ALA1L 420 " --> pdb=" O THR1L 416 " (cutoff:3.500A) removed outlier: 3.989A pdb=" N ALA1L 421 " --> pdb=" O SER1L 417 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N TYR1L 422 " --> pdb=" O LEU1L 418 " (cutoff:3.500A) removed outlier: 3.624A pdb=" N SER1L 423 " --> pdb=" O THR1L 419 " (cutoff:3.500A) Processing helix chain '1L' and resid 448 through 471 removed outlier: 3.690A pdb=" N ILE1L 462 " --> pdb=" O LEU1L 458 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N PHE1L 463 " --> pdb=" O ILE1L 459 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N GLY1L 465 " --> pdb=" O SER1L 461 " (cutoff:3.500A) removed outlier: 5.147A pdb=" N PHE1L 466 " --> pdb=" O ILE1L 462 " (cutoff:3.500A) Processing helix chain '1L' and resid 484 through 487 No H-bonds generated for 'chain '1L' and resid 484 through 487' Processing helix chain '1L' and resid 489 through 509 removed outlier: 3.918A pdb=" N THR1L 494 " --> pdb=" O ALA1L 490 " (cutoff:3.500A) removed outlier: 3.618A pdb=" N ALA1L 501 " --> pdb=" O GLY1L 497 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N THR1L 508 " --> pdb=" O LEU1L 504 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N TYR1L 509 " --> pdb=" O ASN1L 505 " (cutoff:3.500A) Processing helix chain '1L' and resid 518 through 524 Processing helix chain '1L' and resid 526 through 533 Proline residue: 1L 530 - end of helix removed outlier: 4.119A pdb=" N MET1L 533 " --> pdb=" O PRO1L 530 " (cutoff:3.500A) Processing helix chain '1L' and resid 536 through 547 Processing helix chain '1L' and resid 558 through 561 No H-bonds generated for 'chain '1L' and resid 558 through 561' Processing helix chain '1L' and resid 563 through 576 removed outlier: 3.602A pdb=" N MET1L 576 " --> pdb=" O LYS1L 572 " (cutoff:3.500A) Processing helix chain '1L' and resid 584 through 598 Processing helix chain '1M' and resid 5 through 16 removed outlier: 3.702A pdb=" N LEU1M 12 " --> pdb=" O THR1M 8 " (cutoff:3.500A) Proline residue: 1M 13 - end of helix Processing helix chain '1M' and resid 23 through 42 removed outlier: 3.882A pdb=" N SER1M 40 " --> pdb=" O LEU1M 36 " (cutoff:3.500A) removed outlier: 3.975A pdb=" N LEU1M 41 " --> pdb=" O ILE1M 37 " (cutoff:3.500A) removed outlier: 3.870A pdb=" N LEU1M 42 " --> pdb=" O SER1M 38 " (cutoff:3.500A) Processing helix chain '1M' and resid 62 through 80 removed outlier: 3.702A pdb=" N LEU1M 68 " --> pdb=" O PRO1M 64 " (cutoff:3.500A) Proline residue: 1M 74 - end of helix removed outlier: 3.877A pdb=" N LEU1M 77 " --> pdb=" O LEU1M 73 " (cutoff:3.500A) Processing helix chain '1M' and resid 83 through 85 No H-bonds generated for 'chain '1M' and resid 83 through 85' Processing helix chain '1M' and resid 89 through 110 Processing helix chain '1M' and resid 115 through 136 removed outlier: 3.627A pdb=" N LEU1M 121 " --> pdb=" O LEU1M 117 " (cutoff:3.500A) removed outlier: 5.080A pdb=" N LEU1M 126 " --> pdb=" O PHE1M 122 " (cutoff:3.500A) removed outlier: 4.503A pdb=" N VAL1M 127 " --> pdb=" O GLU1M 123 " (cutoff:3.500A) Proline residue: 1M 128 - end of helix removed outlier: 3.598A pdb=" N TRP1M 136 " --> pdb=" O ILE1M 132 " (cutoff:3.500A) Processing helix chain '1M' and resid 142 through 171 removed outlier: 3.655A pdb=" N THR1M 153 " --> pdb=" O PHE1M 149 " (cutoff:3.500A) Proline residue: 1M 159 - end of helix Processing helix chain '1M' and resid 176 through 181 removed outlier: 3.897A pdb=" N HIS1M 180 " --> pdb=" O PHE1M 176 " (cutoff:3.500A) Processing helix chain '1M' and resid 190 through 206 removed outlier: 4.076A pdb=" N ALA1M 202 " --> pdb=" O ALA1M 198 " (cutoff:3.500A) removed outlier: 5.329A pdb=" N PHE1M 203 " --> pdb=" O CYS1M 199 " (cutoff:3.500A) removed outlier: 3.751A pdb=" N LYS1M 206 " --> pdb=" O ALA1M 202 " (cutoff:3.500A) Processing helix chain '1M' and resid 214 through 222 removed outlier: 3.943A pdb=" N LYS1M 218 " --> pdb=" O LEU1M 214 " (cutoff:3.500A) removed outlier: 3.951A pdb=" N VAL1M 221 " --> pdb=" O PRO1M 217 " (cutoff:3.500A) Processing helix chain '1M' and resid 225 through 233 removed outlier: 3.689A pdb=" N VAL1M 230 " --> pdb=" O ALA1M 226 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N ALA1M 232 " --> pdb=" O SER1M 228 " (cutoff:3.500A) Processing helix chain '1M' and resid 235 through 246 removed outlier: 3.767A pdb=" N GLY1M 239 " --> pdb=" O LEU1M 235 " (cutoff:3.500A) removed outlier: 3.855A pdb=" N GLY1M 240 " --> pdb=" O LEU1M 236 " (cutoff:3.500A) Processing helix chain '1M' and resid 254 through 278 removed outlier: 4.656A pdb=" N TYR1M 259 " --> pdb=" O ASN1M 255 " (cutoff:3.500A) Proline residue: 1M 260 - end of helix removed outlier: 3.893A pdb=" N ILE1M 270 " --> pdb=" O MET1M 266 " (cutoff:3.500A) removed outlier: 3.574A pdb=" N CYS1M 276 " --> pdb=" O THR1M 272 " (cutoff:3.500A) removed outlier: 4.054A pdb=" N LEU1M 277 " --> pdb=" O SER1M 273 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N ARG1M 278 " --> pdb=" O SER1M 274 " (cutoff:3.500A) Processing helix chain '1M' and resid 282 through 303 Processing helix chain '1M' and resid 306 through 337 removed outlier: 3.764A pdb=" N ALA1M 314 " --> pdb=" O MET1M 310 " (cutoff:3.500A) removed outlier: 3.619A pdb=" N ASN1M 333 " --> pdb=" O LEU1M 329 " (cutoff:3.500A) Processing helix chain '1M' and resid 342 through 345 Processing helix chain '1M' and resid 353 through 366 Processing helix chain '1M' and resid 373 through 388 removed outlier: 3.717A pdb=" N PHE1M 380 " --> pdb=" O ILE1M 376 " (cutoff:3.500A) Processing helix chain '1M' and resid 390 through 414 removed outlier: 3.628A pdb=" N ILE1M 393 " --> pdb=" O ASN1M 390 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N MET1M 396 " --> pdb=" O ILE1M 393 " (cutoff:3.500A) removed outlier: 4.394A pdb=" N GLY1M 397 " --> pdb=" O ILE1M 394 " (cutoff:3.500A) removed outlier: 3.841A pdb=" N TYR1M 406 " --> pdb=" O THR1M 403 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N LEU1M 408 " --> pdb=" O LEU1M 405 " (cutoff:3.500A) removed outlier: 3.900A pdb=" N MET1M 410 " --> pdb=" O SER1M 407 " (cutoff:3.500A) removed outlier: 3.766A pdb=" N THR1M 413 " --> pdb=" O MET1M 410 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N THR1M 414 " --> pdb=" O LEU1M 411 " (cutoff:3.500A) Processing helix chain '1M' and resid 431 through 449 Proline residue: 1M 443 - end of helix removed outlier: 3.592A pdb=" N THR1M 448 " --> pdb=" O LEU1M 444 " (cutoff:3.500A) removed outlier: 3.854A pdb=" N LEU1M 449 " --> pdb=" O LEU1M 445 " (cutoff:3.500A) Processing helix chain '1M' and resid 451 through 453 No H-bonds generated for 'chain '1M' and resid 451 through 453' Processing helix chain '1N' and resid 3 through 21 Processing helix chain '1N' and resid 26 through 39 Processing helix chain '1N' and resid 41 through 46 Processing helix chain '1N' and resid 50 through 81 removed outlier: 3.585A pdb=" N ASN1N 77 " --> pdb=" O ALA1N 73 " (cutoff:3.500A) Processing helix chain '1N' and resid 92 through 106 removed outlier: 3.720A pdb=" N MET1N 104 " --> pdb=" O MET1N 100 " (cutoff:3.500A) Processing helix chain '1N' and resid 110 through 121 removed outlier: 3.709A pdb=" N TRP1N 114 " --> pdb=" O PHE1N 111 " (cutoff:3.500A) Proline residue: 1N 116 - end of helix removed outlier: 3.622A pdb=" N GLY1N 121 " --> pdb=" O VAL1N 118 " (cutoff:3.500A) Processing helix chain '1N' and resid 124 through 132 Processing helix chain '1N' and resid 134 through 148 Proline residue: 1N 138 - end of helix removed outlier: 3.516A pdb=" N VAL1N 141 " --> pdb=" O PRO1N 138 " (cutoff:3.500A) removed outlier: 3.587A pdb=" N CYS1N 143 " --> pdb=" O SER1N 140 " (cutoff:3.500A) removed outlier: 4.327A pdb=" N SER1N 146 " --> pdb=" O CYS1N 143 " (cutoff:3.500A) removed outlier: 4.974A pdb=" N GLN1N 147 " --> pdb=" O GLN1N 144 " (cutoff:3.500A) Processing helix chain '1N' and resid 151 through 171 removed outlier: 3.800A pdb=" N LEU1N 155 " --> pdb=" O PRO1N 151 " (cutoff:3.500A) removed outlier: 4.661A pdb=" N THR1N 156 " --> pdb=" O ASN1N 152 " (cutoff:3.500A) removed outlier: 3.976A pdb=" N LEU1N 170 " --> pdb=" O GLY1N 166 " (cutoff:3.500A) removed outlier: 4.742A pdb=" N ASN1N 171 " --> pdb=" O TRP1N 167 " (cutoff:3.500A) Processing helix chain '1N' and resid 175 through 192 removed outlier: 3.552A pdb=" N TRP1N 189 " --> pdb=" O ALA1N 185 " (cutoff:3.500A) Processing helix chain '1N' and resid 199 through 222 Processing helix chain '1N' and resid 227 through 236 removed outlier: 3.783A pdb=" N THR1N 233 " --> pdb=" O SER1N 229 " (cutoff:3.500A) removed outlier: 4.380A pdb=" N TRP1N 234 " --> pdb=" O LEU1N 230 " (cutoff:3.500A) removed outlier: 5.147A pdb=" N ASN1N 235 " --> pdb=" O SER1N 231 " (cutoff:3.500A) removed outlier: 4.283A pdb=" N LYS1N 236 " --> pdb=" O HIS1N 232 " (cutoff:3.500A) Processing helix chain '1N' and resid 238 through 252 Processing helix chain '1N' and resid 260 through 272 removed outlier: 3.583A pdb=" N MET1N 265 " --> pdb=" O MET1N 261 " (cutoff:3.500A) Processing helix chain '1N' and resid 277 through 300 removed outlier: 3.681A pdb=" N LEU1N 287 " --> pdb=" O ALA1N 283 " (cutoff:3.500A) removed outlier: 4.265A pdb=" N LEU1N 288 " --> pdb=" O MET1N 284 " (cutoff:3.500A) removed outlier: 3.978A pdb=" N ASN1N 289 " --> pdb=" O THR1N 285 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N LEU1N 290 " --> pdb=" O ALA1N 286 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N PHE1N 292 " --> pdb=" O LEU1N 288 " (cutoff:3.500A) Processing helix chain '1N' and resid 309 through 316 Processing helix chain '1N' and resid 326 through 334 removed outlier: 3.960A pdb=" N VAL1N 331 " --> pdb=" O PRO1N 327 " (cutoff:3.500A) Processing helix chain '1N' and resid 340 through 346 Processing helix chain '1O' and resid 6 through 10 Processing helix chain '1O' and resid 35 through 46 removed outlier: 3.572A pdb=" N GLU1O 44 " --> pdb=" O ARG1O 40 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N LYS1O 45 " --> pdb=" O GLU1O 41 " (cutoff:3.500A) removed outlier: 3.501A pdb=" N LEU1O 46 " --> pdb=" O ILE1O 42 " (cutoff:3.500A) Processing helix chain '1O' and resid 58 through 62 Processing helix chain '1O' and resid 79 through 84 Processing helix chain '1O' and resid 92 through 118 removed outlier: 3.805A pdb=" N GLN1O 97 " --> pdb=" O SER1O 93 " (cutoff:3.500A) Processing helix chain '1O' and resid 128 through 130 No H-bonds generated for 'chain '1O' and resid 128 through 130' Processing helix chain '1O' and resid 132 through 140 Processing helix chain '1O' and resid 146 through 162 removed outlier: 3.602A pdb=" N CYS1O 161 " --> pdb=" O LYS1O 157 " (cutoff:3.500A) removed outlier: 5.697A pdb=" N GLU1O 162 " --> pdb=" O VAL1O 158 " (cutoff:3.500A) Processing helix chain '1O' and resid 176 through 186 Processing helix chain '1O' and resid 189 through 192 No H-bonds generated for 'chain '1O' and resid 189 through 192' Processing helix chain '1O' and resid 196 through 208 removed outlier: 3.703A pdb=" N ALA1O 205 " --> pdb=" O ASP1O 201 " (cutoff:3.500A) Processing helix chain '1O' and resid 210 through 215 Processing helix chain '1O' and resid 226 through 229 No H-bonds generated for 'chain '1O' and resid 226 through 229' Processing helix chain '1O' and resid 231 through 240 removed outlier: 3.946A pdb=" N VAL1O 235 " --> pdb=" O ALA1O 231 " (cutoff:3.500A) removed outlier: 3.869A pdb=" N GLU1O 236 " --> pdb=" O GLU1O 232 " (cutoff:3.500A) Processing helix chain '1O' and resid 248 through 250 No H-bonds generated for 'chain '1O' and resid 248 through 250' Processing helix chain '1O' and resid 253 through 264 Processing helix chain '1O' and resid 266 through 269 No H-bonds generated for 'chain '1O' and resid 266 through 269' Processing helix chain '1O' and resid 286 through 298 Processing helix chain '1P' and resid 29 through 39 removed outlier: 4.273A pdb=" N TYR1P 33 " --> pdb=" O PHE1P 29 " (cutoff:3.500A) Processing helix chain '1P' and resid 53 through 59 removed outlier: 4.733A pdb=" N HIS1P 58 " --> pdb=" O ASP1P 55 " (cutoff:3.500A) Processing helix chain '1P' and resid 78 through 84 Processing helix chain '1P' and resid 108 through 123 removed outlier: 5.791A pdb=" N ILE1P 113 " --> pdb=" O VAL1P 109 " (cutoff:3.500A) Proline residue: 1P 114 - end of helix Processing helix chain '1P' and resid 144 through 151 Processing helix chain '1P' and resid 153 through 159 Processing helix chain '1P' and resid 179 through 187 removed outlier: 3.721A pdb=" N MET1P 185 " --> pdb=" O TYR1P 181 " (cutoff:3.500A) removed outlier: 5.096A pdb=" N ARG1P 186 " --> pdb=" O PHE1P 182 " (cutoff:3.500A) removed outlier: 5.126A pdb=" N TRP1P 187 " --> pdb=" O ALA1P 183 " (cutoff:3.500A) Processing helix chain '1P' and resid 194 through 197 Processing helix chain '1P' and resid 207 through 219 Processing helix chain '1P' and resid 221 through 223 No H-bonds generated for 'chain '1P' and resid 221 through 223' Processing helix chain '1P' and resid 238 through 248 Processing helix chain '1P' and resid 260 through 272 Processing helix chain '1P' and resid 281 through 288 removed outlier: 4.082A pdb=" N GLU1P 285 " --> pdb=" O ARG1P 281 " (cutoff:3.500A) Processing helix chain '1P' and resid 300 through 303 No H-bonds generated for 'chain '1P' and resid 300 through 303' Processing helix chain '1P' and resid 312 through 321 removed outlier: 4.488A pdb=" N ILE1P 315 " --> pdb=" O LEU1P 312 " (cutoff:3.500A) removed outlier: 5.633A pdb=" N GLU1P 316 " --> pdb=" O LYS1P 313 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N ARG1P 319 " --> pdb=" O GLU1P 316 " (cutoff:3.500A) Processing helix chain '1Q' and resid 28 through 31 No H-bonds generated for 'chain '1Q' and resid 28 through 31' Processing helix chain '1Q' and resid 90 through 99 removed outlier: 3.521A pdb=" N ALA1Q 94 " --> pdb=" O GLU1Q 90 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASN1Q 99 " --> pdb=" O PHE1Q 95 " (cutoff:3.500A) Processing helix chain '1Q' and resid 119 through 121 No H-bonds generated for 'chain '1Q' and resid 119 through 121' Processing helix chain '1R' and resid 23 through 27 Processing helix chain '1R' and resid 64 through 66 No H-bonds generated for 'chain '1R' and resid 64 through 66' Processing helix chain '1S' and resid 27 through 38 removed outlier: 4.189A pdb=" N GLY1S 31 " --> pdb=" O PRO1S 27 " (cutoff:3.500A) removed outlier: 4.559A pdb=" N VAL1S 32 " --> pdb=" O GLY1S 28 " (cutoff:3.500A) removed outlier: 3.608A pdb=" N LYS1S 38 " --> pdb=" O ASP1S 34 " (cutoff:3.500A) Processing helix chain '1S' and resid 41 through 46 Processing helix chain '1S' and resid 69 through 71 No H-bonds generated for 'chain '1S' and resid 69 through 71' Processing helix chain '1S' and resid 83 through 97 removed outlier: 3.554A pdb=" N GLU1S 91 " --> pdb=" O THR1S 87 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ASN1S 92 " --> pdb=" O ARG1S 88 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N VAL1S 93 " --> pdb=" O THR1S 89 " (cutoff:3.500A) removed outlier: 3.945A pdb=" N LYS1S 97 " --> pdb=" O VAL1S 93 " (cutoff:3.500A) Processing helix chain '1T' and resid 8 through 21 Processing helix chain '1T' and resid 44 through 58 Processing helix chain '1T' and resid 73 through 84 Processing helix chain '1U' and resid 8 through 19 Processing helix chain '1U' and resid 27 through 29 No H-bonds generated for 'chain '1U' and resid 27 through 29' Processing helix chain '1U' and resid 44 through 58 removed outlier: 3.796A pdb=" N GLU1U 49 " --> pdb=" O LEU1U 45 " (cutoff:3.500A) removed outlier: 3.597A pdb=" N ILE1U 51 " --> pdb=" O GLN1U 47 " (cutoff:3.500A) Processing helix chain '1U' and resid 64 through 69 removed outlier: 4.131A pdb=" N LYS1U 69 " --> pdb=" O ILE1U 65 " (cutoff:3.500A) Processing helix chain '1U' and resid 73 through 83 Processing helix chain '1V' and resid 19 through 36 removed outlier: 4.039A pdb=" N GLN1V 36 " --> pdb=" O ASP1V 32 " (cutoff:3.500A) Processing helix chain '1V' and resid 42 through 60 removed outlier: 4.281A pdb=" N GLN1V 49 " --> pdb=" O LYS1V 45 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N MET1V 57 " --> pdb=" O GLU1V 53 " (cutoff:3.500A) Processing helix chain '1V' and resid 64 through 71 Processing helix chain '1V' and resid 76 through 96 removed outlier: 3.697A pdb=" N ARG1V 95 " --> pdb=" O ARG1V 91 " (cutoff:3.500A) Processing helix chain '1W' and resid 25 through 50 removed outlier: 3.554A pdb=" N GLU1W 34 " --> pdb=" O ARG1W 30 " (cutoff:3.500A) Proline residue: 1W 44 - end of helix removed outlier: 3.911A pdb=" N HIS1W 48 " --> pdb=" O PRO1W 44 " (cutoff:3.500A) Processing helix chain '1W' and resid 56 through 71 removed outlier: 3.653A pdb=" N ASN1W 70 " --> pdb=" O MET1W 66 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ALA1W 71 " --> pdb=" O PHE1W 67 " (cutoff:3.500A) Processing helix chain '1W' and resid 76 through 88 removed outlier: 4.132A pdb=" N ASP1W 80 " --> pdb=" O PRO1W 76 " (cutoff:3.500A) removed outlier: 4.335A pdb=" N LEU1W 81 " --> pdb=" O ARG1W 77 " (cutoff:3.500A) Processing helix chain '1W' and resid 90 through 94 Processing helix chain '1W' and resid 100 through 103 No H-bonds generated for 'chain '1W' and resid 100 through 103' Processing helix chain '1W' and resid 118 through 124 Processing helix chain '1X' and resid 9 through 12 No H-bonds generated for 'chain '1X' and resid 9 through 12' Processing helix chain '1X' and resid 21 through 26 Processing helix chain '1X' and resid 28 through 34 Processing helix chain '1X' and resid 37 through 49 removed outlier: 3.762A pdb=" N GLU1X 41 " --> pdb=" O LYS1X 37 " (cutoff:3.500A) Processing helix chain '1X' and resid 56 through 74 removed outlier: 3.676A pdb=" N ASN1X 63 " --> pdb=" O GLY1X 59 " (cutoff:3.500A) Processing helix chain '1X' and resid 78 through 88 Processing helix chain '1X' and resid 96 through 112 removed outlier: 4.141A pdb=" N ARG1X 100 " --> pdb=" O ARG1X 97 " (cutoff:3.500A) removed outlier: 5.892A pdb=" N LYS1X 101 " --> pdb=" O HIS1X 98 " (cutoff:3.500A) removed outlier: 3.692A pdb=" N ASP1X 107 " --> pdb=" O ALA1X 104 " (cutoff:3.500A) removed outlier: 5.002A pdb=" N GLU1X 108 " --> pdb=" O LYS1X 105 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N CYS1X 109 " --> pdb=" O PHE1X 106 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N LEU1X 111 " --> pdb=" O GLU1X 108 " (cutoff:3.500A) Processing helix chain '1Y' and resid 3 through 10 removed outlier: 3.781A pdb=" N TYR1Y 8 " --> pdb=" O LEU1Y 4 " (cutoff:3.500A) Processing helix chain '1Y' and resid 17 through 42 Processing helix chain '1Y' and resid 48 through 80 Processing helix chain '1Y' and resid 86 through 104 removed outlier: 4.796A pdb=" N ILE1Y 91 " --> pdb=" O ASN1Y 88 " (cutoff:3.500A) removed outlier: 4.242A pdb=" N CYS1Y 94 " --> pdb=" O ILE1Y 91 " (cutoff:3.500A) Processing helix chain '1Y' and resid 107 through 129 Processing helix chain '1Z' and resid 32 through 97 removed outlier: 3.505A pdb=" N ALA1Z 70 " --> pdb=" O GLU1Z 66 " (cutoff:3.500A) Proline residue: 1Z 73 - end of helix removed outlier: 3.690A pdb=" N LEU1Z 84 " --> pdb=" O ASP1Z 80 " (cutoff:3.500A) removed outlier: 3.732A pdb=" N ILE1Z 96 " --> pdb=" O GLU1Z 92 " (cutoff:3.500A) Processing helix chain '1Z' and resid 122 through 125 No H-bonds generated for 'chain '1Z' and resid 122 through 125' Processing helix chain '1Z' and resid 130 through 137 Processing helix chain '1a' and resid 2 through 31 Proline residue: 1a 7 - end of helix removed outlier: 3.769A pdb=" N ALA1a 10 " --> pdb=" O PRO1a 7 " (cutoff:3.500A) removed outlier: 4.035A pdb=" N VAL1a 11 " --> pdb=" O GLY1a 8 " (cutoff:3.500A) removed outlier: 3.530A pdb=" N ILE1a 18 " --> pdb=" O CYS1a 15 " (cutoff:3.500A) Proline residue: 1a 19 - end of helix removed outlier: 3.666A pdb=" N THR1a 23 " --> pdb=" O GLY1a 20 " (cutoff:3.500A) removed outlier: 4.009A pdb=" N ILE1a 26 " --> pdb=" O THR1a 23 " (cutoff:3.500A) removed outlier: 4.116A pdb=" N HIS1a 27 " --> pdb=" O ALA1a 24 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N ASN1a 31 " --> pdb=" O LYS1a 28 " (cutoff:3.500A) Processing helix chain '1a' and resid 42 through 55 Processing helix chain '1a' and resid 66 through 68 No H-bonds generated for 'chain '1a' and resid 66 through 68' Processing helix chain '1b' and resid 2 through 14 Processing helix chain '1b' and resid 16 through 34 removed outlier: 3.989A pdb=" N ILE1b 30 " --> pdb=" O GLY1b 26 " (cutoff:3.500A) Proline residue: 1b 32 - end of helix Processing helix chain '1b' and resid 38 through 46 Processing helix chain '1b' and resid 78 through 82 Processing helix chain '1c' and resid 8 through 10 No H-bonds generated for 'chain '1c' and resid 8 through 10' Processing helix chain '1c' and resid 14 through 45 Processing helix chain '1d' and resid 16 through 20 removed outlier: 3.566A pdb=" N ARG1d 19 " --> pdb=" O ASN1d 16 " (cutoff:3.500A) Processing helix chain '1d' and resid 29 through 48 removed outlier: 4.378A pdb=" N ASP1d 45 " --> pdb=" O SER1d 41 " (cutoff:3.500A) Processing helix chain '1d' and resid 58 through 96 removed outlier: 3.630A pdb=" N ASP1d 89 " --> pdb=" O LEU1d 85 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N MET1d 90 " --> pdb=" O ARG1d 86 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N VAL1d 94 " --> pdb=" O MET1d 90 " (cutoff:3.500A) removed outlier: 4.092A pdb=" N LYS1d 95 " --> pdb=" O PHE1d 91 " (cutoff:3.500A) Processing helix chain '1d' and resid 98 through 100 No H-bonds generated for 'chain '1d' and resid 98 through 100' Processing helix chain '1e' and resid 5 through 9 Processing helix chain '1e' and resid 25 through 27 No H-bonds generated for 'chain '1e' and resid 25 through 27' Processing helix chain '1e' and resid 33 through 42 Processing helix chain '1e' and resid 57 through 67 Processing helix chain '1e' and resid 69 through 88 removed outlier: 3.606A pdb=" N LYS1e 87 " --> pdb=" O ASP1e 83 " (cutoff:3.500A) removed outlier: 4.443A pdb=" N GLU1e 88 " --> pdb=" O LYS1e 84 " (cutoff:3.500A) Processing helix chain '1e' and resid 95 through 98 No H-bonds generated for 'chain '1e' and resid 95 through 98' Processing helix chain '1f' and resid 3 through 9 Processing helix chain '1f' and resid 12 through 27 removed outlier: 4.535A pdb=" N VAL1f 16 " --> pdb=" O HIS1f 13 " (cutoff:3.500A) Proline residue: 1f 17 - end of helix removed outlier: 3.641A pdb=" N CYS1f 24 " --> pdb=" O VAL1f 21 " (cutoff:3.500A) Processing helix chain '1f' and resid 30 through 33 No H-bonds generated for 'chain '1f' and resid 30 through 33' Processing helix chain '1g' and resid 37 through 40 No H-bonds generated for 'chain '1g' and resid 37 through 40' Processing helix chain '1g' and resid 51 through 63 Processing helix chain '1g' and resid 70 through 79 Processing helix chain '1g' and resid 83 through 102 removed outlier: 6.105A pdb=" N GLU1g 87 " --> pdb=" O ARG1g 84 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N GLU1g 92 " --> pdb=" O ALA1g 89 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG1g 95 " --> pdb=" O GLU1g 92 " (cutoff:3.500A) removed outlier: 4.434A pdb=" N GLU1g 101 " --> pdb=" O LYS1g 98 " (cutoff:3.500A) removed outlier: 3.715A pdb=" N ALA1g 102 " --> pdb=" O TYR1g 99 " (cutoff:3.500A) Processing helix chain '1h' and resid 16 through 46 removed outlier: 3.765A pdb=" N THR1h 32 " --> pdb=" O TYR1h 28 " (cutoff:3.500A) Proline residue: 1h 35 - end of helix Processing helix chain '1h' and resid 64 through 66 No H-bonds generated for 'chain '1h' and resid 64 through 66' Processing helix chain '1h' and resid 70 through 77 Processing helix chain '1h' and resid 83 through 116 Processing helix chain '1h' and resid 130 through 132 No H-bonds generated for 'chain '1h' and resid 130 through 132' Processing helix chain '1i' and resid 5 through 24 Processing helix chain '1i' and resid 41 through 50 Processing helix chain '1i' and resid 58 through 73 Processing helix chain '1i' and resid 75 through 87 Processing helix chain '1j' and resid 19 through 42 Processing helix chain '1j' and resid 44 through 48 Processing helix chain '1k' and resid 27 through 37 removed outlier: 3.710A pdb=" N THR1k 30 " --> pdb=" O PRO1k 27 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N GLN1k 32 " --> pdb=" O GLU1k 29 " (cutoff:3.500A) removed outlier: 4.703A pdb=" N GLU1k 33 " --> pdb=" O THR1k 30 " (cutoff:3.500A) Processing helix chain '1k' and resid 45 through 52 removed outlier: 4.967A pdb=" N TRP1k 50 " --> pdb=" O ASN1k 47 " (cutoff:3.500A) Processing helix chain '1k' and resid 54 through 56 No H-bonds generated for 'chain '1k' and resid 54 through 56' Processing helix chain '1k' and resid 62 through 66 Processing helix chain '1k' and resid 70 through 90 removed outlier: 4.001A pdb=" N ALA1k 75 " --> pdb=" O LYS1k 71 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N ALA1k 76 " --> pdb=" O TRP1k 72 " (cutoff:3.500A) removed outlier: 3.673A pdb=" N TYR1k 86 " --> pdb=" O GLY1k 82 " (cutoff:3.500A) Processing helix chain '1l' and resid 6 through 8 No H-bonds generated for 'chain '1l' and resid 6 through 8' Processing helix chain '1l' and resid 17 through 26 Processing helix chain '1l' and resid 55 through 57 No H-bonds generated for 'chain '1l' and resid 55 through 57' Processing helix chain '1l' and resid 98 through 121 Processing helix chain '1l' and resid 134 through 142 removed outlier: 3.513A pdb=" N TYR1l 139 " --> pdb=" O TYR1l 135 " (cutoff:3.500A) removed outlier: 5.424A pdb=" N LEU1l 140 " --> pdb=" O ASN1l 136 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N GLU1l 141 " --> pdb=" O ASP1l 137 " (cutoff:3.500A) Processing helix chain '1m' and resid 19 through 22 Processing helix chain '1m' and resid 26 through 50 removed outlier: 3.595A pdb=" N GLU1m 34 " --> pdb=" O LYS1m 30 " (cutoff:3.500A) removed outlier: 4.112A pdb=" N ARG1m 35 " --> pdb=" O ALA1m 31 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N LEU1m 36 " --> pdb=" O GLN1m 32 " (cutoff:3.500A) Processing helix chain '1m' and resid 62 through 72 Processing helix chain '1m' and resid 74 through 77 No H-bonds generated for 'chain '1m' and resid 74 through 77' Processing helix chain '1m' and resid 83 through 92 Processing helix chain '1m' and resid 94 through 117 removed outlier: 3.541A pdb=" N LEU1m 114 " --> pdb=" O LYS1m 110 " (cutoff:3.500A) Processing helix chain '1n' and resid 11 through 30 Processing helix chain '1n' and resid 34 through 48 Processing helix chain '1n' and resid 56 through 73 removed outlier: 3.902A pdb=" N GLN1n 65 " --> pdb=" O GLN1n 61 " (cutoff:3.500A) removed outlier: 3.752A pdb=" N ALA1n 66 " --> pdb=" O LEU1n 62 " (cutoff:3.500A) Processing helix chain '1n' and resid 100 through 105 Processing helix chain '1n' and resid 108 through 140 removed outlier: 3.761A pdb=" N MET1n 113 " --> pdb=" O SER1n 109 " (cutoff:3.500A) removed outlier: 4.468A pdb=" N TYR1n 114 " --> pdb=" O GLU1n 110 " (cutoff:3.500A) Proline residue: 1n 115 - end of helix removed outlier: 4.361A pdb=" N GLU1n 133 " --> pdb=" O ARG1n 129 " (cutoff:3.500A) removed outlier: 4.192A pdb=" N ARG1n 134 " --> pdb=" O GLU1n 130 " (cutoff:3.500A) Processing helix chain '1n' and resid 167 through 170 No H-bonds generated for 'chain '1n' and resid 167 through 170' Processing helix chain '1o' and resid 2 through 7 Processing helix chain '1o' and resid 42 through 47 Processing helix chain '1o' and resid 59 through 71 removed outlier: 3.669A pdb=" N ILE1o 63 " --> pdb=" O HIS1o 60 " (cutoff:3.500A) removed outlier: 5.345A pdb=" N GLN1o 64 " --> pdb=" O TYR1o 61 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N LEU1o 66 " --> pdb=" O ILE1o 63 " (cutoff:3.500A) removed outlier: 4.078A pdb=" N ASP1o 71 " --> pdb=" O CYS1o 68 " (cutoff:3.500A) Processing helix chain '1o' and resid 80 through 121 removed outlier: 3.572A pdb=" N ARG1o 97 " --> pdb=" O ASP1o 93 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N MET1o 98 " --> pdb=" O TYR1o 94 " (cutoff:3.500A) Processing helix chain '1p' and resid 28 through 37 Processing helix chain '1p' and resid 41 through 57 Processing helix chain '1p' and resid 81 through 115 removed outlier: 4.206A pdb=" N GLU1p 86 " --> pdb=" O LEU1p 82 " (cutoff:3.500A) Processing helix chain '1p' and resid 117 through 123 removed outlier: 4.706A pdb=" N ARG1p 121 " --> pdb=" O GLU1p 118 " (cutoff:3.500A) removed outlier: 3.805A pdb=" N GLN1p 122 " --> pdb=" O SER1p 119 " (cutoff:3.500A) removed outlier: 3.778A pdb=" N ASN1p 123 " --> pdb=" O TYR1p 120 " (cutoff:3.500A) Processing helix chain '1p' and resid 126 through 140 Processing helix chain '1p' and resid 151 through 173 Processing helix chain '1q' and resid 2 through 16 removed outlier: 3.979A pdb=" N GLY1q 10 " --> pdb=" O VAL1q 6 " (cutoff:3.500A) removed outlier: 4.616A pdb=" N LEU1q 11 " --> pdb=" O LEU1q 7 " (cutoff:3.500A) removed outlier: 4.247A pdb=" N GLN1q 12 " --> pdb=" O ARG1q 8 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N GLN1q 13 " --> pdb=" O ARG1q 9 " (cutoff:3.500A) Processing helix chain '1q' and resid 20 through 30 Processing helix chain '1q' and resid 84 through 91 removed outlier: 4.049A pdb=" N ARG1q 88 " --> pdb=" O PRO1q 84 " (cutoff:3.500A) removed outlier: 4.523A pdb=" N TRP1q 89 " --> pdb=" O GLU1q 85 " (cutoff:3.500A) Processing helix chain '1r' and resid 5 through 15 Processing helix chain '1r' and resid 53 through 55 No H-bonds generated for 'chain '1r' and resid 53 through 55' Processing helix chain '1s' and resid 50 through 61 removed outlier: 4.589A pdb=" N ASN1s 55 " --> pdb=" O PHE1s 51 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N SER1s 59 " --> pdb=" O ASN1s 55 " (cutoff:3.500A) removed outlier: 5.333A pdb=" N LYS1s 60 " --> pdb=" O VAL1s 56 " (cutoff:3.500A) removed outlier: 5.485A pdb=" N PHE1s 61 " --> pdb=" O GLU1s 57 " (cutoff:3.500A) Processing sheet with id= A, first strand: chain '1B' and resid 47 through 49 removed outlier: 6.452A pdb=" N VAL1B 85 " --> pdb=" O MET1B 48 " (cutoff:3.500A) removed outlier: 6.614A pdb=" N TYR1B 112 " --> pdb=" O MET1B 86 " (cutoff:3.500A) removed outlier: 7.256A pdb=" N VAL1B 88 " --> pdb=" O TYR1B 112 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N VAL1B 114 " --> pdb=" O VAL1B 88 " (cutoff:3.500A) No H-bonds generated for sheet with id= A Processing sheet with id= B, first strand: chain '1C' and resid 39 through 41 removed outlier: 3.932A pdb=" N GLN1C 39 " --> pdb=" O PHE1C 51 " (cutoff:3.500A) removed outlier: 7.920A pdb=" N ILE1C 50 " --> pdb=" O GLN1C 104 " (cutoff:3.500A) removed outlier: 6.181A pdb=" N ARG1C 106 " --> pdb=" O ILE1C 50 " (cutoff:3.500A) removed outlier: 3.621A pdb=" N ASP1C 77 " --> pdb=" O ASN1C 95 " (cutoff:3.500A) removed outlier: 6.450A pdb=" N LEU1C 97 " --> pdb=" O LEU1C 75 " (cutoff:3.500A) removed outlier: 5.297A pdb=" N LEU1C 75 " --> pdb=" O LEU1C 97 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain '1C' and resid 172 through 177 removed outlier: 3.525A pdb=" N ARG1C 182 " --> pdb=" O ASP1C 177 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain '1D' and resid 47 through 50 removed outlier: 3.903A pdb=" N ARG1D 63 " --> pdb=" O HIS1D 79 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N HIS1D 79 " --> pdb=" O ARG1D 63 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain '1D' and resid 361 through 363 removed outlier: 3.892A pdb=" N GLY1D 361 " --> pdb=" O SER1D 380 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N GLY1D 375 " --> pdb=" O LYS1D 392 " (cutoff:3.500A) removed outlier: 3.572A pdb=" N ARG1D 388 " --> pdb=" O VAL1D 379 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain '1D' and resid 366 through 369 Processing sheet with id= G, first strand: chain '1E' and resid 98 through 103 Processing sheet with id= H, first strand: chain '1E' and resid 154 through 156 removed outlier: 4.253A pdb=" N VAL1E 154 " --> pdb=" O TYR1E 161 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N TYR1E 161 " --> pdb=" O VAL1E 154 " (cutoff:3.500A) Processing sheet with id= I, first strand: chain '1F' and resid 220 through 224 removed outlier: 6.903A pdb=" N TYR1F 92 " --> pdb=" O THR1F 221 " (cutoff:3.500A) removed outlier: 8.284A pdb=" N ALA1F 223 " --> pdb=" O TYR1F 92 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N VAL1F 94 " --> pdb=" O ALA1F 223 " (cutoff:3.500A) removed outlier: 6.369A pdb=" N ALA1F 133 " --> pdb=" O LEU1F 93 " (cutoff:3.500A) removed outlier: 8.133A pdb=" N VAL1F 95 " --> pdb=" O ALA1F 133 " (cutoff:3.500A) removed outlier: 7.291A pdb=" N TYR1F 135 " --> pdb=" O VAL1F 95 " (cutoff:3.500A) removed outlier: 7.716A pdb=" N ALA1F 97 " --> pdb=" O TYR1F 135 " (cutoff:3.500A) removed outlier: 6.794A pdb=" N TYR1F 137 " --> pdb=" O ALA1F 97 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain '1F' and resid 253 through 256 Processing sheet with id= K, first strand: chain '1F' and resid 296 through 298 Processing sheet with id= L, first strand: chain '1G' and resid 146 through 148 Processing sheet with id= M, first strand: chain '1G' and resid 173 through 175 Processing sheet with id= N, first strand: chain '1G' and resid 223 through 228 Processing sheet with id= O, first strand: chain '1G' and resid 283 through 285 removed outlier: 4.128A pdb=" N ILE1G 284 " --> pdb=" O THR1G 292 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N THR1G 292 " --> pdb=" O ILE1G 284 " (cutoff:3.500A) No H-bonds generated for sheet with id= O Processing sheet with id= P, first strand: chain '1G' and resid 317 through 319 Processing sheet with id= Q, first strand: chain '1G' and resid 376 through 380 removed outlier: 6.460A pdb=" N LYS1G 405 " --> pdb=" O ILE1G 377 " (cutoff:3.500A) removed outlier: 7.697A pdb=" N LEU1G 379 " --> pdb=" O LYS1G 405 " (cutoff:3.500A) removed outlier: 6.514A pdb=" N ALA1G 407 " --> pdb=" O LEU1G 379 " (cutoff:3.500A) No H-bonds generated for sheet with id= Q Processing sheet with id= R, first strand: chain '1G' and resid 521 through 524 removed outlier: 6.258A pdb=" N PHE1G 542 " --> pdb=" O LEU1G 522 " (cutoff:3.500A) removed outlier: 7.057A pdb=" N LEU1G 524 " --> pdb=" O PHE1G 542 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N ILE1G 544 " --> pdb=" O LEU1G 524 " (cutoff:3.500A) removed outlier: 6.465A pdb=" N VAL1G 559 " --> pdb=" O TYR1G 545 " (cutoff:3.500A) removed outlier: 8.050A pdb=" N GLY1G 547 " --> pdb=" O VAL1G 559 " (cutoff:3.500A) removed outlier: 6.442A pdb=" N LEU1G 561 " --> pdb=" O GLY1G 547 " (cutoff:3.500A) No H-bonds generated for sheet with id= R Processing sheet with id= S, first strand: chain '1I' and resid 65 through 67 Processing sheet with id= T, first strand: chain '1I' and resid 92 through 96 removed outlier: 3.667A pdb=" N GLU1I 95 " --> pdb=" O ARG1I 108 " (cutoff:3.500A) removed outlier: 3.513A pdb=" N ARG1I 108 " --> pdb=" O GLU1I 95 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain '1L' and resid 61 through 64 Processing sheet with id= V, first strand: chain '1L' and resid 69 through 71 Processing sheet with id= W, first strand: chain '1O' and resid 25 through 29 removed outlier: 6.288A pdb=" N VAL1O 168 " --> pdb=" O THR1O 26 " (cutoff:3.500A) removed outlier: 7.641A pdb=" N ASP1O 28 " --> pdb=" O VAL1O 168 " (cutoff:3.500A) removed outlier: 5.868A pdb=" N VAL1O 170 " --> pdb=" O ASP1O 28 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N GLU1O 219 " --> pdb=" O VAL1O 169 " (cutoff:3.500A) removed outlier: 8.111A pdb=" N TYR1O 171 " --> pdb=" O GLU1O 219 " (cutoff:3.500A) removed outlier: 6.736A pdb=" N LEU1O 221 " --> pdb=" O TYR1O 171 " (cutoff:3.500A) No H-bonds generated for sheet with id= W Processing sheet with id= X, first strand: chain '1O' and resid 49 through 51 Processing sheet with id= Y, first strand: chain '1P' and resid 132 through 134 removed outlier: 5.355A pdb=" N ILE1P 166 " --> pdb=" O SER1P 133 " (cutoff:3.500A) No H-bonds generated for sheet with id= Y Processing sheet with id= Z, first strand: chain '1Q' and resid 35 through 37 Processing sheet with id= AA, first strand: chain '1R' and resid 56 through 59 Processing sheet with id= AB, first strand: chain '1S' and resid 51 through 54 removed outlier: 3.535A pdb=" N ILE1S 18 " --> pdb=" O PRO1S 51 " (cutoff:3.500A) removed outlier: 6.510A pdb=" N ARG1S 67 " --> pdb=" O ARG1S 16 " (cutoff:3.500A) removed outlier: 4.633A pdb=" N ILE1S 18 " --> pdb=" O TRP1S 65 " (cutoff:3.500A) removed outlier: 6.702A pdb=" N TRP1S 65 " --> pdb=" O ILE1S 18 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N ILE1S 20 " --> pdb=" O LYS1S 63 " (cutoff:3.500A) removed outlier: 6.674A pdb=" N LYS1S 63 " --> pdb=" O ILE1S 20 " (cutoff:3.500A) Processing sheet with id= AC, first strand: chain '1q' and resid 61 through 63 removed outlier: 4.238A pdb=" N GLY1q 40 " --> pdb=" O TYR1q 48 " (cutoff:3.500A) removed outlier: 6.546A pdb=" N GLU1q 50 " --> pdb=" O LEU1q 38 " (cutoff:3.500A) removed outlier: 5.881A pdb=" N LEU1q 38 " --> pdb=" O GLU1q 50 " (cutoff:3.500A) 2593 hydrogen bonds defined for protein. 7146 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 23.58 Time building geometry restraints manager: 27.09 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.69 - 1.01: 2 1.01 - 1.33: 11888 1.33 - 1.65: 56025 1.65 - 1.97: 801 1.97 - 2.29: 82 Bond restraints: 68798 Sorted by residual: bond pdb=" CG PRO1W 76 " pdb=" CD PRO1W 76 " ideal model delta sigma weight residual 1.503 0.685 0.818 3.40e-02 8.65e+02 5.78e+02 bond pdb=" C ALA1i 54 " pdb=" N PRO1i 55 " ideal model delta sigma weight residual 1.334 1.791 -0.457 2.34e-02 1.83e+03 3.82e+02 bond pdb=" CG PRO1i 55 " pdb=" CD PRO1i 55 " ideal model delta sigma weight residual 1.503 0.853 0.650 3.40e-02 8.65e+02 3.66e+02 bond pdb=" CB3 CDL1r 201 " pdb=" OB5 CDL1r 201 " ideal model delta sigma weight residual 1.443 1.625 -0.182 1.00e-02 1.00e+04 3.33e+02 bond pdb=" C ASP1W 75 " pdb=" N PRO1W 76 " ideal model delta sigma weight residual 1.334 1.717 -0.383 2.34e-02 1.83e+03 2.68e+02 ... (remaining 68793 not shown) Histogram of bond angle deviations from ideal: 0.05 - 33.62: 2 33.62 - 67.19: 1 67.19 - 100.76: 281 100.76 - 134.32: 92887 134.32 - 167.89: 9 Bond angle restraints: 93180 Sorted by residual: angle pdb=" CB PRO1i 55 " pdb=" CG PRO1i 55 " pdb=" CD PRO1i 55 " ideal model delta sigma weight residual 106.10 0.05 106.05 3.20e+00 9.77e-02 1.10e+03 angle pdb=" CB PRO1W 76 " pdb=" CG PRO1W 76 " pdb=" CD PRO1W 76 " ideal model delta sigma weight residual 106.10 6.16 99.94 3.20e+00 9.77e-02 9.75e+02 angle pdb=" CA PRO1i 55 " pdb=" N PRO1i 55 " pdb=" CD PRO1i 55 " ideal model delta sigma weight residual 112.00 72.92 39.08 1.40e+00 5.10e-01 7.79e+02 angle pdb=" CA PRO1W 76 " pdb=" N PRO1W 76 " pdb=" CD PRO1W 76 " ideal model delta sigma weight residual 112.00 81.48 30.52 1.40e+00 5.10e-01 4.75e+02 angle pdb=" CA PRO1G 518 " pdb=" N PRO1G 518 " pdb=" CD PRO1G 518 " ideal model delta sigma weight residual 112.00 83.55 28.45 1.40e+00 5.10e-01 4.13e+02 ... (remaining 93175 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.14: 39355 34.14 - 68.29: 1973 68.29 - 102.43: 143 102.43 - 136.57: 8 136.57 - 170.72: 2 Dihedral angle restraints: 41481 sinusoidal: 17477 harmonic: 24004 Sorted by residual: dihedral pdb=" CA ASN1M 251 " pdb=" C ASN1M 251 " pdb=" N PRO1M 252 " pdb=" CA PRO1M 252 " ideal model delta harmonic sigma weight residual 180.00 139.41 40.59 0 5.00e+00 4.00e-02 6.59e+01 dihedral pdb=" CA PRO1E 152 " pdb=" C PRO1E 152 " pdb=" N MET1E 153 " pdb=" CA MET1E 153 " ideal model delta harmonic sigma weight residual -180.00 -139.42 -40.58 0 5.00e+00 4.00e-02 6.59e+01 dihedral pdb=" N PRO1i 55 " pdb=" C PRO1i 55 " pdb=" CA PRO1i 55 " pdb=" CB PRO1i 55 " ideal model delta harmonic sigma weight residual 115.10 95.39 19.71 0 2.50e+00 1.60e-01 6.22e+01 ... (remaining 41478 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.152: 10107 0.152 - 0.303: 40 0.303 - 0.455: 2 0.455 - 0.607: 0 0.607 - 0.759: 2 Chirality restraints: 10151 Sorted by residual: chirality pdb=" C2 3PE1L 704 " pdb=" C1 3PE1L 704 " pdb=" C3 3PE1L 704 " pdb=" O21 3PE1L 704 " both_signs ideal model delta sigma weight residual False -2.53 -1.77 -0.76 2.00e-01 2.50e+01 1.44e+01 chirality pdb=" CA PRO1W 76 " pdb=" N PRO1W 76 " pdb=" C PRO1W 76 " pdb=" CB PRO1W 76 " both_signs ideal model delta sigma weight residual False 2.72 2.08 0.63 2.00e-01 2.50e+01 1.00e+01 chirality pdb=" CG LEU1T 8 " pdb=" CB LEU1T 8 " pdb=" CD1 LEU1T 8 " pdb=" CD2 LEU1T 8 " both_signs ideal model delta sigma weight residual False -2.59 -2.27 -0.32 2.00e-01 2.50e+01 2.60e+00 ... (remaining 10148 not shown) Planarity restraints: 11722 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C LYS1q 101 " 0.104 5.00e-02 4.00e+02 1.43e-01 3.28e+01 pdb=" N PRO1q 102 " -0.247 5.00e-02 4.00e+02 pdb=" CA PRO1q 102 " 0.070 5.00e-02 4.00e+02 pdb=" CD PRO1q 102 " 0.074 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C LYS1E 93 " 0.102 5.00e-02 4.00e+02 1.42e-01 3.23e+01 pdb=" N PRO1E 94 " -0.245 5.00e-02 4.00e+02 pdb=" CA PRO1E 94 " 0.066 5.00e-02 4.00e+02 pdb=" CD PRO1E 94 " 0.077 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ASP1T 26 " 0.099 5.00e-02 4.00e+02 1.37e-01 3.00e+01 pdb=" N PRO1T 27 " -0.236 5.00e-02 4.00e+02 pdb=" CA PRO1T 27 " 0.058 5.00e-02 4.00e+02 pdb=" CD PRO1T 27 " 0.078 5.00e-02 4.00e+02 ... (remaining 11719 not shown) Histogram of nonbonded interaction distances: 1.46 - 2.20: 48 2.20 - 2.93: 32150 2.93 - 3.67: 135361 3.67 - 4.40: 208978 4.40 - 5.14: 330356 Nonbonded interactions: 706893 Sorted by model distance: nonbonded pdb=" O3B GTP1O 401 " pdb="MG MG1O 402 " model vdw 1.465 2.170 nonbonded pdb=" O1G GTP1O 401 " pdb="MG MG1O 402 " model vdw 1.561 2.170 nonbonded pdb=" PG GTP1O 401 " pdb="MG MG1O 402 " model vdw 1.676 2.530 nonbonded pdb=" PB GTP1O 401 " pdb="MG MG1O 402 " model vdw 1.808 2.530 nonbonded pdb=" O3A GTP1O 401 " pdb="MG MG1O 402 " model vdw 1.813 2.170 ... (remaining 706888 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 '1T' selection = (chain '1U' and resid 4 through 88) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.940 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.070 Extract box with map and model: 8.390 Check model and map are aligned: 0.410 Set scattering table: 0.510 Process input model: 170.290 Find NCS groups from input model: 2.460 Set up NCS constraints: 0.280 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.530 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 187.900 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7664 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.009 0.818 68798 Z= 0.508 Angle : 1.068 106.046 93180 Z= 0.506 Chirality : 0.045 0.759 10151 Planarity : 0.007 0.143 11722 Dihedral : 18.831 170.719 25986 Min Nonbonded Distance : 1.465 Molprobity Statistics. All-atom Clashscore : 29.72 Ramachandran Plot: Outliers : 0.23 % Allowed : 6.75 % Favored : 93.02 % Rotamer: Outliers : 0.63 % Allowed : 38.82 % Favored : 60.55 % Cbeta Deviations : 0.01 % Peptide Plane: Cis-proline : 2.42 % Cis-general : 0.00 % Twisted Proline : 0.20 % Twisted General : 0.03 % 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: -0.86 (0.09), residues: 8135 helix: 0.06 (0.08), residues: 4122 sheet: -2.19 (0.28), residues: 310 loop : -1.06 (0.11), residues: 3703 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.069 0.002 TRP1H 86 HIS 0.023 0.001 HIS1q 59 PHE 0.048 0.002 PHE1J 68 TYR 0.059 0.002 TYR1D 102 ARG 0.011 0.001 ARG1X 75 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16270 Ramachandran restraints generated. 8135 Oldfield, 0 Emsley, 8135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16270 Ramachandran restraints generated. 8135 Oldfield, 0 Emsley, 8135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1532 residues out of total 7179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 45 poor density : 1487 time to evaluate : 6.088 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1A 4 MET cc_start: 0.7874 (mtt) cc_final: 0.7561 (ptp) REVERT: 1A 104 TYR cc_start: 0.8485 (t80) cc_final: 0.8195 (t80) REVERT: 1B 32 LYS cc_start: 0.8424 (mttt) cc_final: 0.7981 (mtpp) REVERT: 1B 48 MET cc_start: 0.6441 (tpt) cc_final: 0.6129 (tpt) REVERT: 1B 67 TYR cc_start: 0.7290 (m-10) cc_final: 0.7086 (m-10) REVERT: 1B 116 MET cc_start: 0.7091 (ttp) cc_final: 0.6860 (ttp) REVERT: 1B 143 ASP cc_start: 0.7714 (m-30) cc_final: 0.7494 (t0) REVERT: 1B 170 GLU cc_start: 0.7938 (mm-30) cc_final: 0.7573 (mm-30) REVERT: 1C 36 TYR cc_start: 0.7868 (m-80) cc_final: 0.7406 (m-10) REVERT: 1D 77 ASP cc_start: 0.7796 (t0) cc_final: 0.7348 (t0) REVERT: 1D 299 CYS cc_start: 0.8696 (m) cc_final: 0.8448 (m) REVERT: 1F 92 TYR cc_start: 0.7960 (m-80) cc_final: 0.7120 (m-80) REVERT: 1F 117 LYS cc_start: 0.8161 (mttt) cc_final: 0.7795 (mttt) REVERT: 1F 249 ARG cc_start: 0.5590 (tpm170) cc_final: 0.5035 (tpm170) REVERT: 1G 35 MET cc_start: 0.8573 (OUTLIER) cc_final: 0.7676 (tpt) REVERT: 1G 195 LEU cc_start: 0.8934 (mm) cc_final: 0.8031 (mm) REVERT: 1G 231 MET cc_start: 0.8422 (mmt) cc_final: 0.8191 (mmt) REVERT: 1G 699 GLU cc_start: 0.0834 (OUTLIER) cc_final: -0.0267 (tp30) REVERT: 1H 70 MET cc_start: 0.8616 (mmp) cc_final: 0.8148 (mmm) REVERT: 1H 98 MET cc_start: 0.6420 (mmt) cc_final: 0.6187 (mmt) REVERT: 1H 105 MET cc_start: 0.8296 (tpp) cc_final: 0.8056 (mmm) REVERT: 1H 310 MET cc_start: 0.7615 (tmt) cc_final: 0.7123 (tmt) REVERT: 1I 12 MET cc_start: 0.8217 (mmp) cc_final: 0.7996 (tpt) REVERT: 1I 74 GLU cc_start: 0.7276 (tp30) cc_final: 0.7009 (mm-30) REVERT: 1J 81 GLU cc_start: 0.4454 (tm-30) cc_final: 0.4067 (mm-30) REVERT: 1L 499 MET cc_start: 0.6716 (tmt) cc_final: 0.6401 (tmt) REVERT: 1M 195 MET cc_start: 0.9082 (ttt) cc_final: 0.8777 (ttt) REVERT: 1M 244 MET cc_start: 0.8291 (mpp) cc_final: 0.7511 (mpp) REVERT: 1M 307 TRP cc_start: 0.7957 (m100) cc_final: 0.7619 (m100) REVERT: 1N 14 MET cc_start: 0.7967 (tmm) cc_final: 0.7577 (tmm) REVERT: 1N 45 MET cc_start: 0.8748 (mmp) cc_final: 0.8497 (mmp) REVERT: 1N 215 MET cc_start: 0.7903 (tmm) cc_final: 0.7578 (tmm) REVERT: 1O 200 GLN cc_start: 0.8816 (tm-30) cc_final: 0.8300 (tm-30) REVERT: 1P 119 GLN cc_start: 0.9044 (tm-30) cc_final: 0.8635 (pt0) REVERT: 1P 182 PHE cc_start: 0.8362 (m-10) cc_final: 0.8147 (m-80) REVERT: 1Q 22 LEU cc_start: 0.9082 (mm) cc_final: 0.8406 (pp) REVERT: 1Q 59 PHE cc_start: 0.7446 (m-10) cc_final: 0.7033 (m-10) REVERT: 1Q 62 ARG cc_start: 0.8364 (tpp80) cc_final: 0.8133 (tpp80) REVERT: 1R 3 ARG cc_start: 0.7817 (tmt170) cc_final: 0.7590 (ptt-90) REVERT: 1R 18 TYR cc_start: 0.7065 (m-80) cc_final: 0.6839 (m-80) REVERT: 1R 22 ASP cc_start: 0.6469 (t0) cc_final: 0.6126 (t0) REVERT: 1R 77 LYS cc_start: 0.8318 (mttt) cc_final: 0.8088 (mmmt) REVERT: 1T 14 ARG cc_start: 0.8452 (ptm-80) cc_final: 0.7900 (ptm160) REVERT: 1U 17 TYR cc_start: 0.7459 (t80) cc_final: 0.7247 (t80) REVERT: 1V 109 ASN cc_start: 0.7936 (t0) cc_final: 0.7694 (t0) REVERT: 1W 42 GLU cc_start: 0.8426 (tt0) cc_final: 0.8197 (tm-30) REVERT: 1X 68 ASP cc_start: 0.8798 (t0) cc_final: 0.8550 (m-30) REVERT: 1a 3 PHE cc_start: 0.8801 (OUTLIER) cc_final: 0.8144 (p90) REVERT: 1a 4 GLU cc_start: 0.8372 (mt-10) cc_final: 0.8136 (mt-10) REVERT: 1a 68 ASN cc_start: 0.8978 (t0) cc_final: 0.8588 (t0) REVERT: 1c 23 THR cc_start: 0.9104 (m) cc_final: 0.8887 (m) REVERT: 1c 43 LYS cc_start: 0.9221 (mmmt) cc_final: 0.9009 (mmmt) REVERT: 1d 27 THR cc_start: 0.8640 (p) cc_final: 0.8313 (p) REVERT: 1d 90 MET cc_start: 0.8197 (tmt) cc_final: 0.7964 (tmt) REVERT: 1d 116 PHE cc_start: 0.6359 (t80) cc_final: 0.6075 (t80) REVERT: 1e 60 ASP cc_start: 0.8591 (m-30) cc_final: 0.8311 (t70) REVERT: 1f 17 PRO cc_start: 0.9000 (Cg_exo) cc_final: 0.8768 (Cg_endo) REVERT: 1g 94 GLU cc_start: 0.8358 (mp0) cc_final: 0.7643 (mp0) REVERT: 1g 108 MET cc_start: 0.8177 (tmm) cc_final: 0.7957 (tmm) REVERT: 1h 69 HIS cc_start: 0.7717 (t-90) cc_final: 0.7463 (t-90) REVERT: 1i 119 MET cc_start: 0.6699 (tpt) cc_final: 0.6426 (tpp) REVERT: 1k 88 GLU cc_start: 0.7912 (mm-30) cc_final: 0.7355 (pp20) REVERT: 1m 30 LYS cc_start: 0.8592 (ptmt) cc_final: 0.8266 (pttm) REVERT: 1o 63 ILE cc_start: 0.8486 (tp) cc_final: 0.7985 (tp) REVERT: 1o 111 LYS cc_start: 0.9138 (tmmt) cc_final: 0.8755 (tmmt) REVERT: 1p 85 PHE cc_start: 0.8596 (t80) cc_final: 0.8383 (t80) REVERT: 1q 23 TYR cc_start: 0.7923 (t80) cc_final: 0.7714 (t80) REVERT: 1q 81 MET cc_start: 0.8430 (mpm) cc_final: 0.8086 (mpm) REVERT: 1r 63 MET cc_start: 0.8406 (mmm) cc_final: 0.8052 (mmm) REVERT: 1r 91 LYS cc_start: 0.8283 (mttm) cc_final: 0.7965 (mtpt) REVERT: 1r 107 LYS cc_start: 0.8827 (mmtt) cc_final: 0.8493 (mmtm) outliers start: 45 outliers final: 23 residues processed: 1511 average time/residue: 0.6525 time to fit residues: 1668.2770 Evaluate side-chains 1267 residues out of total 7179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 26 poor density : 1241 time to evaluate : 6.022 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1B residue 82 GLN Chi-restraints excluded: chain 1C residue 45 PHE Chi-restraints excluded: chain 1E residue 58 ASN Chi-restraints excluded: chain 1F residue 25 LEU Chi-restraints excluded: chain 1F residue 416 GLN Chi-restraints excluded: chain 1G residue 35 MET Chi-restraints excluded: chain 1G residue 363 LEU Chi-restraints excluded: chain 1G residue 570 SER Chi-restraints excluded: chain 1G residue 579 ARG Chi-restraints excluded: chain 1G residue 641 TYR Chi-restraints excluded: chain 1G residue 699 GLU Chi-restraints excluded: chain 1H residue 133 LEU Chi-restraints excluded: chain 1J residue 166 VAL Chi-restraints excluded: chain 1L residue 486 MET Chi-restraints excluded: chain 1P residue 16 VAL Chi-restraints excluded: chain 1P residue 178 PHE Chi-restraints excluded: chain 1P residue 234 ASN Chi-restraints excluded: chain 1S residue 60 VAL Chi-restraints excluded: chain 1X residue 36 ASP Chi-restraints excluded: chain 1Z residue 117 VAL Chi-restraints excluded: chain 1a residue 3 PHE Chi-restraints excluded: chain 1e residue 91 TYR Chi-restraints excluded: chain 1i residue 55 PRO Chi-restraints excluded: chain 1l residue 25 LYS Chi-restraints excluded: chain 1q residue 35 VAL Chi-restraints excluded: chain 1q residue 72 ASP Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 801 random chunks: chunk 676 optimal weight: 3.9990 chunk 607 optimal weight: 0.1980 chunk 336 optimal weight: 0.8980 chunk 207 optimal weight: 10.0000 chunk 409 optimal weight: 5.9990 chunk 324 optimal weight: 2.9990 chunk 627 optimal weight: 8.9990 chunk 242 optimal weight: 7.9990 chunk 381 optimal weight: 0.9990 chunk 467 optimal weight: 1.9990 chunk 727 optimal weight: 6.9990 overall best weight: 1.4186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1A 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1B 162 GLN 1B 164 GLN 1C 200 ASN ** 1D 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1D 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1D 266 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1E 9 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 250 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1F 437 HIS 1G 392 ASN ** 1G 549 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1H 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1I 6 ASN ** 1L 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1M 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1M 168 GLN 1M 366 ASN ** 1P 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1P 216 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1Q 81 ASN 1S 47 ASN ** 1V 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1X 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1Y 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1d 88 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1g 57 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1i 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1l 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1o 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1o 60 HIS ** 1p 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1p 99 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1p 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1p 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1q 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1q 54 GLN ** 1q 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1q 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1r 24 GLN ** 1s 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1s 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7677 moved from start: 0.1264 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.071 68798 Z= 0.227 Angle : 0.737 12.395 93180 Z= 0.356 Chirality : 0.043 0.341 10151 Planarity : 0.006 0.117 11722 Dihedral : 9.468 173.608 9774 Min Nonbonded Distance : 1.953 Molprobity Statistics. All-atom Clashscore : 23.30 Ramachandran Plot: Outliers : 0.20 % Allowed : 6.49 % Favored : 93.31 % Rotamer: Outliers : 5.39 % Allowed : 32.99 % Favored : 61.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.42 % Cis-general : 0.00 % Twisted Proline : 0.20 % Twisted General : 0.01 % 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: -0.69 (0.09), residues: 8135 helix: 0.18 (0.08), residues: 4213 sheet: -2.04 (0.29), residues: 300 loop : -1.00 (0.11), residues: 3622 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRP1P 326 HIS 0.010 0.001 HIS1D 84 PHE 0.033 0.002 PHE1K 12 TYR 0.024 0.002 TYR1N 181 ARG 0.007 0.000 ARG1h 7 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16270 Ramachandran restraints generated. 8135 Oldfield, 0 Emsley, 8135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16270 Ramachandran restraints generated. 8135 Oldfield, 0 Emsley, 8135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1796 residues out of total 7179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 387 poor density : 1409 time to evaluate : 6.156 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1B 32 LYS cc_start: 0.8385 (mttt) cc_final: 0.7924 (mtpp) REVERT: 1B 48 MET cc_start: 0.6248 (tpt) cc_final: 0.5969 (tpt) REVERT: 1B 116 MET cc_start: 0.7112 (ttp) cc_final: 0.6790 (ttp) REVERT: 1B 143 ASP cc_start: 0.7801 (OUTLIER) cc_final: 0.7503 (t0) REVERT: 1B 170 GLU cc_start: 0.7518 (mm-30) cc_final: 0.7174 (mm-30) REVERT: 1D 77 ASP cc_start: 0.7549 (t0) cc_final: 0.7160 (t0) REVERT: 1D 89 LYS cc_start: 0.8418 (OUTLIER) cc_final: 0.8007 (tptt) REVERT: 1D 102 TYR cc_start: 0.7122 (m-80) cc_final: 0.6879 (m-80) REVERT: 1D 133 ARG cc_start: 0.8567 (OUTLIER) cc_final: 0.8292 (ttt90) REVERT: 1D 146 ARG cc_start: 0.8468 (OUTLIER) cc_final: 0.8105 (ttm-80) REVERT: 1D 299 CYS cc_start: 0.8679 (m) cc_final: 0.8375 (m) REVERT: 1E 55 GLN cc_start: 0.9106 (tm-30) cc_final: 0.8794 (tm-30) REVERT: 1E 82 GLU cc_start: 0.8309 (OUTLIER) cc_final: 0.7702 (mm-30) REVERT: 1E 109 MET cc_start: 0.7575 (ptm) cc_final: 0.7073 (ptm) REVERT: 1F 92 TYR cc_start: 0.7908 (m-80) cc_final: 0.7019 (m-80) REVERT: 1F 249 ARG cc_start: 0.5524 (tpm170) cc_final: 0.4903 (tpm170) REVERT: 1F 359 CYS cc_start: 0.8174 (OUTLIER) cc_final: 0.7890 (p) REVERT: 1F 413 TRP cc_start: 0.7874 (m-10) cc_final: 0.7636 (m-10) REVERT: 1G 35 MET cc_start: 0.8569 (tpt) cc_final: 0.8037 (tpt) REVERT: 1G 54 MET cc_start: 0.6238 (tpt) cc_final: 0.6033 (tpt) REVERT: 1G 115 ASP cc_start: 0.8317 (m-30) cc_final: 0.8077 (m-30) REVERT: 1G 490 MET cc_start: 0.7009 (ttt) cc_final: 0.6808 (ttt) REVERT: 1G 629 ASN cc_start: 0.8106 (OUTLIER) cc_final: 0.7845 (t0) REVERT: 1H 26 LYS cc_start: 0.5767 (OUTLIER) cc_final: 0.5496 (ttmm) REVERT: 1H 310 MET cc_start: 0.7684 (tmt) cc_final: 0.7226 (tmt) REVERT: 1J 81 GLU cc_start: 0.4386 (tm-30) cc_final: 0.4139 (mm-30) REVERT: 1J 100 GLU cc_start: 0.8365 (tp30) cc_final: 0.8082 (tp30) REVERT: 1J 101 PHE cc_start: 0.8260 (OUTLIER) cc_final: 0.7911 (m-80) REVERT: 1L 395 ILE cc_start: 0.8771 (OUTLIER) cc_final: 0.8563 (mm) REVERT: 1L 499 MET cc_start: 0.6464 (tmt) cc_final: 0.5927 (tmt) REVERT: 1L 525 MET cc_start: 0.8220 (tpp) cc_final: 0.7854 (tpp) REVERT: 1L 544 MET cc_start: 0.8562 (tmm) cc_final: 0.8305 (tmm) REVERT: 1M 35 SER cc_start: 0.9296 (m) cc_final: 0.8990 (m) REVERT: 1M 98 MET cc_start: 0.8431 (tpp) cc_final: 0.8110 (mmt) REVERT: 1M 244 MET cc_start: 0.8198 (mpp) cc_final: 0.7392 (mpp) REVERT: 1N 14 MET cc_start: 0.7932 (tmm) cc_final: 0.7716 (tmm) REVERT: 1N 113 PHE cc_start: 0.8620 (m-10) cc_final: 0.8051 (m-10) REVERT: 1N 245 MET cc_start: 0.8066 (tmm) cc_final: 0.7564 (tmm) REVERT: 1N 249 LEU cc_start: 0.8462 (OUTLIER) cc_final: 0.7953 (mm) REVERT: 1N 288 LEU cc_start: 0.9068 (OUTLIER) cc_final: 0.8840 (tp) REVERT: 1O 135 LEU cc_start: 0.6681 (OUTLIER) cc_final: 0.6467 (tt) REVERT: 1O 150 GLU cc_start: 0.8823 (mm-30) cc_final: 0.8364 (mm-30) REVERT: 1O 163 TYR cc_start: 0.7286 (m-80) cc_final: 0.6691 (m-80) REVERT: 1O 204 ASN cc_start: 0.8997 (p0) cc_final: 0.8654 (p0) REVERT: 1O 207 LYS cc_start: 0.8295 (mmpt) cc_final: 0.7906 (mmpt) REVERT: 1P 119 GLN cc_start: 0.9049 (tm-30) cc_final: 0.8682 (pt0) REVERT: 1P 182 PHE cc_start: 0.8326 (m-10) cc_final: 0.8053 (m-80) REVERT: 1P 185 MET cc_start: 0.7379 (mmm) cc_final: 0.6992 (mmm) REVERT: 1P 281 ARG cc_start: 0.7438 (OUTLIER) cc_final: 0.7169 (ptp-170) REVERT: 1Q 27 GLU cc_start: 0.8660 (pm20) cc_final: 0.8390 (pm20) REVERT: 1Q 51 ASN cc_start: 0.8363 (m110) cc_final: 0.7862 (m110) REVERT: 1Q 57 MET cc_start: 0.8282 (OUTLIER) cc_final: 0.7914 (tmm) REVERT: 1Q 62 ARG cc_start: 0.8281 (tpp80) cc_final: 0.8065 (tpp80) REVERT: 1Q 104 ASP cc_start: 0.7414 (t70) cc_final: 0.7211 (t0) REVERT: 1Q 107 GLU cc_start: 0.7938 (tm-30) cc_final: 0.7684 (tm-30) REVERT: 1Q 108 ARG cc_start: 0.8086 (ttp80) cc_final: 0.6879 (ttp80) REVERT: 1Q 124 TRP cc_start: 0.8010 (t60) cc_final: 0.7761 (t60) REVERT: 1Q 127 ARG cc_start: 0.7406 (mtt180) cc_final: 0.5684 (mtt180) REVERT: 1R 3 ARG cc_start: 0.7828 (tmt170) cc_final: 0.7594 (ptt-90) REVERT: 1S 34 ASP cc_start: 0.8751 (m-30) cc_final: 0.8292 (m-30) REVERT: 1S 37 GLU cc_start: 0.7612 (mt-10) cc_final: 0.7412 (mp0) REVERT: 1S 39 ARG cc_start: 0.8320 (ptm160) cc_final: 0.7841 (ptt-90) REVERT: 1S 55 ARG cc_start: 0.6105 (mmp80) cc_final: 0.5853 (mmp80) REVERT: 1T 26 ASP cc_start: 0.7728 (p0) cc_final: 0.7255 (p0) REVERT: 1T 58 PHE cc_start: 0.6604 (m-10) cc_final: 0.5785 (m-10) REVERT: 1U 30 LEU cc_start: 0.8686 (OUTLIER) cc_final: 0.8474 (mm) REVERT: 1U 54 MET cc_start: 0.8546 (mmm) cc_final: 0.8137 (mmp) REVERT: 1V 57 MET cc_start: 0.7817 (mtp) cc_final: 0.6976 (mtp) REVERT: 1V 109 ASN cc_start: 0.7922 (t0) cc_final: 0.7720 (t0) REVERT: 1X 68 ASP cc_start: 0.8761 (t0) cc_final: 0.8509 (t0) REVERT: 1Z 94 GLU cc_start: 0.8526 (OUTLIER) cc_final: 0.6954 (tp30) REVERT: 1a 4 GLU cc_start: 0.8729 (mt-10) cc_final: 0.8401 (mt-10) REVERT: 1a 68 ASN cc_start: 0.8897 (t0) cc_final: 0.8316 (t0) REVERT: 1d 48 ILE cc_start: 0.8950 (OUTLIER) cc_final: 0.8652 (tt) REVERT: 1d 116 PHE cc_start: 0.6618 (t80) cc_final: 0.6208 (t80) REVERT: 1e 36 GLU cc_start: 0.8526 (tt0) cc_final: 0.8147 (tt0) REVERT: 1e 60 ASP cc_start: 0.8619 (m-30) cc_final: 0.8269 (t70) REVERT: 1e 67 LEU cc_start: 0.9037 (mm) cc_final: 0.8813 (mm) REVERT: 1g 54 ASP cc_start: 0.6842 (m-30) cc_final: 0.6469 (m-30) REVERT: 1g 94 GLU cc_start: 0.8480 (mp0) cc_final: 0.7772 (mp0) REVERT: 1g 122 GLU cc_start: 0.7312 (OUTLIER) cc_final: 0.6885 (mm-30) REVERT: 1i 114 GLU cc_start: 0.8488 (pm20) cc_final: 0.8139 (pm20) REVERT: 1i 119 MET cc_start: 0.6898 (tpt) cc_final: 0.6652 (tpp) REVERT: 1l 18 GLU cc_start: 0.8374 (mp0) cc_final: 0.8070 (mp0) REVERT: 1m 30 LYS cc_start: 0.8771 (ptmt) cc_final: 0.8418 (pttm) REVERT: 1n 69 GLU cc_start: 0.8064 (OUTLIER) cc_final: 0.7806 (tp30) REVERT: 1o 63 ILE cc_start: 0.8282 (tp) cc_final: 0.7913 (tp) REVERT: 1q 144 TYR cc_start: 0.6545 (OUTLIER) cc_final: 0.4928 (m-10) REVERT: 1r 91 LYS cc_start: 0.8373 (mttm) cc_final: 0.8136 (mtpt) REVERT: 1s 62 ARG cc_start: 0.6708 (mmp-170) cc_final: 0.6465 (mmp-170) REVERT: 1s 70 ARG cc_start: 0.4663 (mtm110) cc_final: 0.4293 (ptp-170) outliers start: 387 outliers final: 179 residues processed: 1684 average time/residue: 0.6308 time to fit residues: 1816.7957 Evaluate side-chains 1451 residues out of total 7179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 200 poor density : 1251 time to evaluate : 6.029 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 16 LEU Chi-restraints excluded: chain 1A residue 64 LEU Chi-restraints excluded: chain 1A residue 113 TRP Chi-restraints excluded: chain 1B residue 29 VAL Chi-restraints excluded: chain 1B residue 30 VAL Chi-restraints excluded: chain 1B residue 59 MET Chi-restraints excluded: chain 1B residue 77 ARG Chi-restraints excluded: chain 1B residue 82 GLN Chi-restraints excluded: chain 1B residue 113 VAL Chi-restraints excluded: chain 1B residue 132 VAL Chi-restraints excluded: chain 1B residue 143 ASP Chi-restraints excluded: chain 1C residue 45 PHE Chi-restraints excluded: chain 1C residue 64 LEU Chi-restraints excluded: chain 1C residue 74 SER Chi-restraints excluded: chain 1C residue 85 THR Chi-restraints excluded: chain 1C residue 105 ILE Chi-restraints excluded: chain 1C residue 109 THR Chi-restraints excluded: chain 1C residue 117 ILE Chi-restraints excluded: chain 1C residue 120 SER Chi-restraints excluded: chain 1C residue 165 ASP Chi-restraints excluded: chain 1D residue 42 THR Chi-restraints excluded: chain 1D residue 68 LEU Chi-restraints excluded: chain 1D residue 73 VAL Chi-restraints excluded: chain 1D residue 89 LYS Chi-restraints excluded: chain 1D residue 133 ARG Chi-restraints excluded: chain 1D residue 146 ARG Chi-restraints excluded: chain 1D residue 343 GLU Chi-restraints excluded: chain 1D residue 399 LEU Chi-restraints excluded: chain 1D residue 410 MET Chi-restraints excluded: chain 1D residue 411 LEU Chi-restraints excluded: chain 1E residue 8 VAL Chi-restraints excluded: chain 1E residue 57 GLN Chi-restraints excluded: chain 1E residue 61 LEU Chi-restraints excluded: chain 1E residue 68 LYS Chi-restraints excluded: chain 1E residue 82 GLU Chi-restraints excluded: chain 1E residue 91 ASN Chi-restraints excluded: chain 1E residue 95 VAL Chi-restraints excluded: chain 1E residue 97 LYS Chi-restraints excluded: chain 1E residue 120 ILE Chi-restraints excluded: chain 1E residue 164 LEU Chi-restraints excluded: chain 1F residue 54 ASP Chi-restraints excluded: chain 1F residue 136 ILE Chi-restraints excluded: chain 1F residue 175 VAL Chi-restraints excluded: chain 1F residue 212 ASP Chi-restraints excluded: chain 1F residue 266 CYS Chi-restraints excluded: chain 1F residue 312 CYS Chi-restraints excluded: chain 1F residue 314 THR Chi-restraints excluded: chain 1F residue 316 LEU Chi-restraints excluded: chain 1F residue 327 THR Chi-restraints excluded: chain 1F residue 359 CYS Chi-restraints excluded: chain 1F residue 388 GLU Chi-restraints excluded: chain 1F residue 399 ILE Chi-restraints excluded: chain 1F residue 416 GLN Chi-restraints excluded: chain 1F residue 430 MET Chi-restraints excluded: chain 1G residue 57 VAL Chi-restraints excluded: chain 1G residue 142 ILE Chi-restraints excluded: chain 1G residue 174 THR Chi-restraints excluded: chain 1G residue 175 THR Chi-restraints excluded: chain 1G residue 247 VAL Chi-restraints excluded: chain 1G residue 251 LEU Chi-restraints excluded: chain 1G residue 323 VAL Chi-restraints excluded: chain 1G residue 341 ASP Chi-restraints excluded: chain 1G residue 363 LEU Chi-restraints excluded: chain 1G residue 382 THR Chi-restraints excluded: chain 1G residue 400 LEU Chi-restraints excluded: chain 1G residue 420 ASP Chi-restraints excluded: chain 1G residue 488 LYS Chi-restraints excluded: chain 1G residue 548 HIS Chi-restraints excluded: chain 1G residue 570 SER Chi-restraints excluded: chain 1G residue 604 SER Chi-restraints excluded: chain 1G residue 629 ASN Chi-restraints excluded: chain 1G residue 667 THR Chi-restraints excluded: chain 1H residue 26 LYS Chi-restraints excluded: chain 1H residue 103 LEU Chi-restraints excluded: chain 1H residue 113 VAL Chi-restraints excluded: chain 1H residue 166 ILE Chi-restraints excluded: chain 1H residue 286 MET Chi-restraints excluded: chain 1I residue 64 GLU Chi-restraints excluded: chain 1I residue 67 LEU Chi-restraints excluded: chain 1I residue 86 VAL Chi-restraints excluded: chain 1I residue 141 THR Chi-restraints excluded: chain 1J residue 101 PHE Chi-restraints excluded: chain 1K residue 46 LEU Chi-restraints excluded: chain 1K residue 49 LEU Chi-restraints excluded: chain 1K residue 62 ILE Chi-restraints excluded: chain 1K residue 77 LEU Chi-restraints excluded: chain 1L residue 48 LEU Chi-restraints excluded: chain 1L residue 49 VAL Chi-restraints excluded: chain 1L residue 53 MET Chi-restraints excluded: chain 1L residue 206 ASN Chi-restraints excluded: chain 1L residue 276 MET Chi-restraints excluded: chain 1L residue 395 ILE Chi-restraints excluded: chain 1L residue 458 LEU Chi-restraints excluded: chain 1L residue 476 THR Chi-restraints excluded: chain 1L residue 494 THR Chi-restraints excluded: chain 1L residue 509 TYR Chi-restraints excluded: chain 1L residue 589 LEU Chi-restraints excluded: chain 1M residue 23 ILE Chi-restraints excluded: chain 1M residue 85 SER Chi-restraints excluded: chain 1M residue 230 VAL Chi-restraints excluded: chain 1M residue 231 LEU Chi-restraints excluded: chain 1M residue 255 ASN Chi-restraints excluded: chain 1M residue 263 MET Chi-restraints excluded: chain 1M residue 313 THR Chi-restraints excluded: chain 1M residue 385 SER Chi-restraints excluded: chain 1M residue 446 LEU Chi-restraints excluded: chain 1M residue 455 LEU Chi-restraints excluded: chain 1N residue 9 LEU Chi-restraints excluded: chain 1N residue 85 THR Chi-restraints excluded: chain 1N residue 131 LEU Chi-restraints excluded: chain 1N residue 167 TRP Chi-restraints excluded: chain 1N residue 173 THR Chi-restraints excluded: chain 1N residue 203 LEU Chi-restraints excluded: chain 1N residue 216 PHE Chi-restraints excluded: chain 1N residue 237 MET Chi-restraints excluded: chain 1N residue 249 LEU Chi-restraints excluded: chain 1N residue 281 LEU Chi-restraints excluded: chain 1N residue 288 LEU Chi-restraints excluded: chain 1N residue 328 THR Chi-restraints excluded: chain 1O residue 14 THR Chi-restraints excluded: chain 1O residue 24 VAL Chi-restraints excluded: chain 1O residue 48 LEU Chi-restraints excluded: chain 1O residue 95 ARG Chi-restraints excluded: chain 1O residue 128 ILE Chi-restraints excluded: chain 1O residue 135 LEU Chi-restraints excluded: chain 1O residue 172 VAL Chi-restraints excluded: chain 1O residue 227 GLU Chi-restraints excluded: chain 1O residue 241 LEU Chi-restraints excluded: chain 1O residue 270 LEU Chi-restraints excluded: chain 1O residue 317 ILE Chi-restraints excluded: chain 1P residue 16 VAL Chi-restraints excluded: chain 1P residue 130 ILE Chi-restraints excluded: chain 1P residue 171 ILE Chi-restraints excluded: chain 1P residue 205 VAL Chi-restraints excluded: chain 1P residue 281 ARG Chi-restraints excluded: chain 1P residue 318 LEU Chi-restraints excluded: chain 1P residue 323 THR Chi-restraints excluded: chain 1Q residue 32 THR Chi-restraints excluded: chain 1Q residue 39 VAL Chi-restraints excluded: chain 1Q residue 57 MET Chi-restraints excluded: chain 1Q residue 91 ASP Chi-restraints excluded: chain 1Q residue 93 VAL Chi-restraints excluded: chain 1Q residue 128 THR Chi-restraints excluded: chain 1R residue 56 VAL Chi-restraints excluded: chain 1S residue 18 ILE Chi-restraints excluded: chain 1S residue 20 ILE Chi-restraints excluded: chain 1T residue 46 ASP Chi-restraints excluded: chain 1U residue 7 THR Chi-restraints excluded: chain 1U residue 30 LEU Chi-restraints excluded: chain 1U residue 39 ASP Chi-restraints excluded: chain 1U residue 45 LEU Chi-restraints excluded: chain 1U residue 48 VAL Chi-restraints excluded: chain 1U residue 70 LEU Chi-restraints excluded: chain 1W residue 40 TYR Chi-restraints excluded: chain 1W residue 45 ASN Chi-restraints excluded: chain 1W residue 50 PHE Chi-restraints excluded: chain 1W residue 80 ASP Chi-restraints excluded: chain 1W residue 84 ILE Chi-restraints excluded: chain 1X residue 35 CYS Chi-restraints excluded: chain 1X residue 61 LEU Chi-restraints excluded: chain 1X residue 156 ASP Chi-restraints excluded: chain 1Y residue 33 LEU Chi-restraints excluded: chain 1Y residue 71 LEU Chi-restraints excluded: chain 1Z residue 94 GLU Chi-restraints excluded: chain 1Z residue 100 ASP Chi-restraints excluded: chain 1Z residue 101 VAL Chi-restraints excluded: chain 1Z residue 117 VAL Chi-restraints excluded: chain 1b residue 39 ASN Chi-restraints excluded: chain 1b residue 42 ILE Chi-restraints excluded: chain 1b residue 51 ASN Chi-restraints excluded: chain 1d residue 48 ILE Chi-restraints excluded: chain 1d residue 53 VAL Chi-restraints excluded: chain 1d residue 54 VAL Chi-restraints excluded: chain 1e residue 91 TYR Chi-restraints excluded: chain 1g residue 122 GLU Chi-restraints excluded: chain 1h residue 47 ILE Chi-restraints excluded: chain 1k residue 30 THR Chi-restraints excluded: chain 1k residue 72 TRP Chi-restraints excluded: chain 1l residue 33 ASP Chi-restraints excluded: chain 1l residue 118 VAL Chi-restraints excluded: chain 1l residue 128 VAL Chi-restraints excluded: chain 1l residue 158 ILE Chi-restraints excluded: chain 1m residue 87 LEU Chi-restraints excluded: chain 1n residue 57 VAL Chi-restraints excluded: chain 1n residue 69 GLU Chi-restraints excluded: chain 1n residue 80 ILE Chi-restraints excluded: chain 1n residue 116 ASP Chi-restraints excluded: chain 1o residue 41 THR Chi-restraints excluded: chain 1p residue 32 LEU Chi-restraints excluded: chain 1p residue 46 LEU Chi-restraints excluded: chain 1p residue 70 VAL Chi-restraints excluded: chain 1p residue 112 CYS Chi-restraints excluded: chain 1p residue 155 LEU Chi-restraints excluded: chain 1p residue 162 MET Chi-restraints excluded: chain 1q residue 35 VAL Chi-restraints excluded: chain 1q residue 37 THR Chi-restraints excluded: chain 1q residue 66 THR Chi-restraints excluded: chain 1q residue 110 TRP Chi-restraints excluded: chain 1q residue 144 TYR Chi-restraints excluded: chain 1r residue 40 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 801 random chunks: chunk 404 optimal weight: 0.6980 chunk 225 optimal weight: 0.8980 chunk 605 optimal weight: 5.9990 chunk 495 optimal weight: 10.0000 chunk 200 optimal weight: 7.9990 chunk 728 optimal weight: 3.9990 chunk 787 optimal weight: 8.9990 chunk 648 optimal weight: 3.9990 chunk 722 optimal weight: 0.0570 chunk 248 optimal weight: 9.9990 chunk 584 optimal weight: 2.9990 overall best weight: 1.7302 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1A 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1B 164 GLN ** 1D 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1D 114 ASN ** 1D 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1D 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 421 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1G 549 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1H 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1L 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1M 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1N 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1P 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1P 234 ASN 1P 341 ASN ** 1R 16 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1V 70 GLN ** 1V 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1W 70 ASN ** 1X 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1Y 88 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1g 57 ASN ** 1i 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1j 58 GLN ** 1l 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1o 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1p 55 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1p 58 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1p 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1p 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1q 54 GLN ** 1q 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1q 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1s 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1s 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7700 moved from start: 0.1673 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.067 68798 Z= 0.223 Angle : 0.712 13.545 93180 Z= 0.340 Chirality : 0.043 0.300 10151 Planarity : 0.005 0.116 11722 Dihedral : 9.065 174.375 9734 Min Nonbonded Distance : 1.944 Molprobity Statistics. All-atom Clashscore : 22.12 Ramachandran Plot: Outliers : 0.17 % Allowed : 6.48 % Favored : 93.35 % Rotamer: Outliers : 6.32 % Allowed : 32.57 % Favored : 61.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.42 % Cis-general : 0.00 % Twisted Proline : 0.20 % Twisted General : 0.01 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.64 (0.09), residues: 8135 helix: 0.22 (0.08), residues: 4215 sheet: -1.93 (0.28), residues: 318 loop : -0.96 (0.11), residues: 3602 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.032 0.001 TRP1L 407 HIS 0.012 0.001 HIS1D 150 PHE 0.032 0.002 PHE1i 45 TYR 0.020 0.001 TYR1q 23 ARG 0.010 0.000 ARG1I 32 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16270 Ramachandran restraints generated. 8135 Oldfield, 0 Emsley, 8135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16270 Ramachandran restraints generated. 8135 Oldfield, 0 Emsley, 8135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1806 residues out of total 7179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 454 poor density : 1352 time to evaluate : 6.169 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1B 34 ASP cc_start: 0.8318 (t0) cc_final: 0.7830 (t0) REVERT: 1B 48 MET cc_start: 0.6321 (tpt) cc_final: 0.6113 (tpt) REVERT: 1B 82 GLN cc_start: 0.8837 (OUTLIER) cc_final: 0.8535 (tp40) REVERT: 1B 101 ARG cc_start: 0.6944 (mmm160) cc_final: 0.5487 (mmm160) REVERT: 1B 112 TYR cc_start: 0.7687 (m-80) cc_final: 0.7287 (m-80) REVERT: 1B 116 MET cc_start: 0.7379 (ttp) cc_final: 0.7116 (ttp) REVERT: 1B 143 ASP cc_start: 0.7865 (m-30) cc_final: 0.7567 (t0) REVERT: 1B 170 GLU cc_start: 0.7546 (mm-30) cc_final: 0.7166 (mm-30) REVERT: 1C 81 VAL cc_start: 0.8109 (t) cc_final: 0.7893 (t) REVERT: 1C 141 PHE cc_start: 0.8207 (t80) cc_final: 0.7851 (t80) REVERT: 1D 66 MET cc_start: 0.7365 (ppp) cc_final: 0.6488 (ppp) REVERT: 1D 77 ASP cc_start: 0.7694 (t0) cc_final: 0.7280 (t0) REVERT: 1D 89 LYS cc_start: 0.8435 (OUTLIER) cc_final: 0.8031 (tptt) REVERT: 1D 111 MET cc_start: 0.8448 (mpp) cc_final: 0.8211 (mpp) REVERT: 1D 133 ARG cc_start: 0.8546 (OUTLIER) cc_final: 0.8310 (ttt90) REVERT: 1D 253 TYR cc_start: 0.8946 (m-80) cc_final: 0.8549 (m-80) REVERT: 1D 299 CYS cc_start: 0.8801 (m) cc_final: 0.8486 (m) REVERT: 1D 368 GLU cc_start: 0.7099 (tp30) cc_final: 0.6528 (tp30) REVERT: 1E 81 TYR cc_start: 0.7862 (m-10) cc_final: 0.7471 (m-80) REVERT: 1E 109 MET cc_start: 0.8127 (ptm) cc_final: 0.7638 (ptm) REVERT: 1E 124 LEU cc_start: 0.7595 (OUTLIER) cc_final: 0.7263 (tt) REVERT: 1F 55 TRP cc_start: 0.8268 (t-100) cc_final: 0.7439 (t60) REVERT: 1F 149 LEU cc_start: 0.6763 (OUTLIER) cc_final: 0.5930 (mm) REVERT: 1F 249 ARG cc_start: 0.5419 (tpm170) cc_final: 0.4841 (tpm170) REVERT: 1F 272 MET cc_start: 0.5339 (OUTLIER) cc_final: 0.5066 (tmm) REVERT: 1F 359 CYS cc_start: 0.8155 (OUTLIER) cc_final: 0.7794 (p) REVERT: 1F 413 TRP cc_start: 0.7911 (m-10) cc_final: 0.7643 (m-10) REVERT: 1G 115 ASP cc_start: 0.8201 (m-30) cc_final: 0.7993 (m-30) REVERT: 1G 188 GLU cc_start: 0.8560 (OUTLIER) cc_final: 0.8042 (tp30) REVERT: 1G 399 TRP cc_start: 0.8321 (t60) cc_final: 0.8032 (t60) REVERT: 1G 488 LYS cc_start: 0.7971 (OUTLIER) cc_final: 0.7718 (mtpt) REVERT: 1G 490 MET cc_start: 0.6966 (ttt) cc_final: 0.6749 (ttt) REVERT: 1G 684 MET cc_start: 0.6313 (ptt) cc_final: 0.6106 (ptm) REVERT: 1H 26 LYS cc_start: 0.5720 (OUTLIER) cc_final: 0.5383 (ttpp) REVERT: 1H 70 MET cc_start: 0.8491 (mmp) cc_final: 0.8140 (mmm) REVERT: 1H 310 MET cc_start: 0.7685 (tmt) cc_final: 0.7230 (tmt) REVERT: 1I 12 MET cc_start: 0.8366 (mmp) cc_final: 0.8018 (tpt) REVERT: 1J 81 GLU cc_start: 0.4274 (tm-30) cc_final: 0.4022 (mm-30) REVERT: 1J 101 PHE cc_start: 0.8233 (OUTLIER) cc_final: 0.7876 (m-80) REVERT: 1K 6 MET cc_start: 0.6188 (mmt) cc_final: 0.5794 (mmt) REVERT: 1K 43 MET cc_start: 0.8212 (tpp) cc_final: 0.7907 (tpp) REVERT: 1K 90 VAL cc_start: 0.8842 (OUTLIER) cc_final: 0.8466 (t) REVERT: 1L 7 LEU cc_start: 0.9022 (OUTLIER) cc_final: 0.8683 (tm) REVERT: 1L 65 ASN cc_start: 0.8546 (OUTLIER) cc_final: 0.8049 (p0) REVERT: 1L 499 MET cc_start: 0.6424 (tmt) cc_final: 0.5785 (tmt) REVERT: 1L 544 MET cc_start: 0.8554 (tmm) cc_final: 0.8120 (tmm) REVERT: 1M 35 SER cc_start: 0.9246 (m) cc_final: 0.8946 (m) REVERT: 1M 98 MET cc_start: 0.8228 (tpp) cc_final: 0.7973 (mmp) REVERT: 1M 244 MET cc_start: 0.8218 (mpp) cc_final: 0.7452 (mpp) REVERT: 1N 211 MET cc_start: 0.8307 (ttm) cc_final: 0.8011 (ttm) REVERT: 1N 278 MET cc_start: 0.8831 (mmm) cc_final: 0.8281 (mmm) REVERT: 1N 323 MET cc_start: 0.5735 (pmm) cc_final: 0.5490 (pmm) REVERT: 1O 203 GLU cc_start: 0.8830 (pp20) cc_final: 0.8622 (pp20) REVERT: 1O 204 ASN cc_start: 0.9030 (p0) cc_final: 0.8717 (p0) REVERT: 1O 207 LYS cc_start: 0.8223 (mmpt) cc_final: 0.7858 (mmpt) REVERT: 1O 208 LYS cc_start: 0.9214 (ttmm) cc_final: 0.8582 (pttm) REVERT: 1O 210 PHE cc_start: 0.7947 (t80) cc_final: 0.7596 (t80) REVERT: 1O 218 CYS cc_start: 0.7337 (OUTLIER) cc_final: 0.6995 (p) REVERT: 1O 237 ASP cc_start: 0.8398 (t0) cc_final: 0.8188 (t70) REVERT: 1O 248 TRP cc_start: 0.8164 (OUTLIER) cc_final: 0.6449 (m-90) REVERT: 1O 261 MET cc_start: 0.8048 (mmm) cc_final: 0.7772 (mmm) REVERT: 1P 119 GLN cc_start: 0.9046 (tm-30) cc_final: 0.8687 (pt0) REVERT: 1P 182 PHE cc_start: 0.8396 (m-10) cc_final: 0.8117 (m-80) REVERT: 1P 185 MET cc_start: 0.7401 (mmm) cc_final: 0.6997 (mmm) REVERT: 1P 281 ARG cc_start: 0.7614 (OUTLIER) cc_final: 0.7320 (ptp-170) REVERT: 1Q 51 ASN cc_start: 0.8358 (m110) cc_final: 0.7847 (m110) REVERT: 1Q 58 GLU cc_start: 0.7782 (pm20) cc_final: 0.7546 (pm20) REVERT: 1Q 62 ARG cc_start: 0.8314 (tpp80) cc_final: 0.8084 (tpp80) REVERT: 1Q 101 TRP cc_start: 0.7778 (m-10) cc_final: 0.7419 (m-10) REVERT: 1Q 107 GLU cc_start: 0.7991 (tm-30) cc_final: 0.7761 (tm-30) REVERT: 1Q 108 ARG cc_start: 0.8067 (ttp80) cc_final: 0.6859 (ttp80) REVERT: 1Q 124 TRP cc_start: 0.8078 (t60) cc_final: 0.7869 (t60) REVERT: 1R 3 ARG cc_start: 0.7743 (tmt170) cc_final: 0.7542 (ptt-90) REVERT: 1R 30 ASP cc_start: 0.7757 (t0) cc_final: 0.7522 (t0) REVERT: 1R 75 LEU cc_start: 0.8774 (mm) cc_final: 0.8231 (mp) REVERT: 1S 70 PHE cc_start: 0.7232 (t80) cc_final: 0.6698 (t80) REVERT: 1S 72 GLN cc_start: 0.7854 (mm-40) cc_final: 0.7423 (mp10) REVERT: 1T 14 ARG cc_start: 0.8580 (ptm-80) cc_final: 0.8282 (ptm-80) REVERT: 1U 30 LEU cc_start: 0.8742 (OUTLIER) cc_final: 0.8541 (mm) REVERT: 1U 54 MET cc_start: 0.8585 (mmm) cc_final: 0.8191 (mmp) REVERT: 1V 44 ARG cc_start: 0.9094 (ttt180) cc_final: 0.8706 (ttm170) REVERT: 1W 22 SER cc_start: 0.6474 (OUTLIER) cc_final: 0.6163 (m) REVERT: 1W 23 ARG cc_start: 0.8105 (mpp-170) cc_final: 0.7440 (tpm170) REVERT: 1W 65 GLU cc_start: 0.7848 (pp20) cc_final: 0.6847 (pp20) REVERT: 1X 68 ASP cc_start: 0.8822 (t0) cc_final: 0.8602 (t0) REVERT: 1Y 91 ILE cc_start: 0.8422 (OUTLIER) cc_final: 0.8177 (pp) REVERT: 1Z 94 GLU cc_start: 0.8492 (OUTLIER) cc_final: 0.6990 (tp30) REVERT: 1a 68 ASN cc_start: 0.8907 (t0) cc_final: 0.8351 (t0) REVERT: 1c 24 SER cc_start: 0.8869 (m) cc_final: 0.8568 (t) REVERT: 1c 29 ILE cc_start: 0.9418 (mp) cc_final: 0.9203 (mm) REVERT: 1d 27 THR cc_start: 0.8709 (p) cc_final: 0.8430 (p) REVERT: 1d 48 ILE cc_start: 0.8965 (OUTLIER) cc_final: 0.8731 (tt) REVERT: 1d 90 MET cc_start: 0.8544 (tmm) cc_final: 0.8093 (tmm) REVERT: 1d 103 GLU cc_start: 0.8303 (pm20) cc_final: 0.8079 (pm20) REVERT: 1d 104 LYS cc_start: 0.8203 (mmtt) cc_final: 0.7716 (tttm) REVERT: 1d 116 PHE cc_start: 0.6780 (t80) cc_final: 0.6401 (t80) REVERT: 1e 36 GLU cc_start: 0.8550 (tt0) cc_final: 0.8034 (tt0) REVERT: 1e 60 ASP cc_start: 0.8626 (m-30) cc_final: 0.8270 (t70) REVERT: 1e 67 LEU cc_start: 0.9103 (mm) cc_final: 0.8797 (mm) REVERT: 1g 33 GLU cc_start: 0.6946 (tp30) cc_final: 0.6590 (tp30) REVERT: 1g 54 ASP cc_start: 0.6907 (m-30) cc_final: 0.6640 (m-30) REVERT: 1g 58 MET cc_start: 0.8142 (tmm) cc_final: 0.7942 (tmm) REVERT: 1g 94 GLU cc_start: 0.8485 (mp0) cc_final: 0.7819 (mp0) REVERT: 1g 122 GLU cc_start: 0.7296 (OUTLIER) cc_final: 0.6817 (mm-30) REVERT: 1i 3 TYR cc_start: 0.6665 (OUTLIER) cc_final: 0.5594 (t80) REVERT: 1i 114 GLU cc_start: 0.8418 (pm20) cc_final: 0.8158 (pm20) REVERT: 1i 119 MET cc_start: 0.6779 (tpt) cc_final: 0.6537 (mmm) REVERT: 1j 24 GLN cc_start: 0.8438 (OUTLIER) cc_final: 0.7674 (mp10) REVERT: 1l 18 GLU cc_start: 0.8584 (mp0) cc_final: 0.8321 (mp0) REVERT: 1m 30 LYS cc_start: 0.8684 (ptmt) cc_final: 0.8355 (pttm) REVERT: 1n 69 GLU cc_start: 0.8076 (OUTLIER) cc_final: 0.7802 (tp30) REVERT: 1o 38 MET cc_start: 0.7253 (mmm) cc_final: 0.7010 (mmm) REVERT: 1o 63 ILE cc_start: 0.8371 (tp) cc_final: 0.7967 (tp) REVERT: 1q 8 ARG cc_start: 0.8694 (OUTLIER) cc_final: 0.8319 (tmt90) REVERT: 1q 96 ASP cc_start: 0.8240 (t70) cc_final: 0.7950 (t70) REVERT: 1q 144 TYR cc_start: 0.6723 (OUTLIER) cc_final: 0.5108 (m-10) REVERT: 1r 18 ASP cc_start: 0.7860 (t0) cc_final: 0.7569 (t0) REVERT: 1r 91 LYS cc_start: 0.8474 (mttm) cc_final: 0.8239 (mtpt) outliers start: 454 outliers final: 245 residues processed: 1676 average time/residue: 0.6439 time to fit residues: 1851.4533 Evaluate side-chains 1513 residues out of total 7179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 273 poor density : 1240 time to evaluate : 7.340 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 16 LEU Chi-restraints excluded: chain 1A residue 113 TRP Chi-restraints excluded: chain 1B residue 29 VAL Chi-restraints excluded: chain 1B residue 30 VAL Chi-restraints excluded: chain 1B residue 59 MET Chi-restraints excluded: chain 1B residue 77 ARG Chi-restraints excluded: chain 1B residue 82 GLN Chi-restraints excluded: chain 1B residue 113 VAL Chi-restraints excluded: chain 1B residue 132 VAL Chi-restraints excluded: chain 1C residue 42 VAL Chi-restraints excluded: chain 1C residue 45 PHE Chi-restraints excluded: chain 1C residue 57 VAL Chi-restraints excluded: chain 1C residue 64 LEU Chi-restraints excluded: chain 1C residue 74 SER Chi-restraints excluded: chain 1C residue 85 THR Chi-restraints excluded: chain 1C residue 105 ILE Chi-restraints excluded: chain 1C residue 109 THR Chi-restraints excluded: chain 1C residue 117 ILE Chi-restraints excluded: chain 1C residue 120 SER Chi-restraints excluded: chain 1C residue 165 ASP Chi-restraints excluded: chain 1D residue 42 THR Chi-restraints excluded: chain 1D residue 68 LEU Chi-restraints excluded: chain 1D residue 73 VAL Chi-restraints excluded: chain 1D residue 89 LYS Chi-restraints excluded: chain 1D residue 133 ARG Chi-restraints excluded: chain 1D residue 145 THR Chi-restraints excluded: chain 1D residue 175 GLU Chi-restraints excluded: chain 1D residue 399 LEU Chi-restraints excluded: chain 1D residue 410 MET Chi-restraints excluded: chain 1E residue 57 GLN Chi-restraints excluded: chain 1E residue 68 LYS Chi-restraints excluded: chain 1E residue 91 ASN Chi-restraints excluded: chain 1E residue 117 LEU Chi-restraints excluded: chain 1E residue 124 LEU Chi-restraints excluded: chain 1E residue 128 VAL Chi-restraints excluded: chain 1E residue 144 CYS Chi-restraints excluded: chain 1E residue 164 LEU Chi-restraints excluded: chain 1E residue 169 ILE Chi-restraints excluded: chain 1F residue 123 LEU Chi-restraints excluded: chain 1F residue 136 ILE Chi-restraints excluded: chain 1F residue 149 LEU Chi-restraints excluded: chain 1F residue 175 VAL Chi-restraints excluded: chain 1F residue 212 ASP Chi-restraints excluded: chain 1F residue 266 CYS Chi-restraints excluded: chain 1F residue 272 MET Chi-restraints excluded: chain 1F residue 273 SER Chi-restraints excluded: chain 1F residue 306 LEU Chi-restraints excluded: chain 1F residue 312 CYS Chi-restraints excluded: chain 1F residue 316 LEU Chi-restraints excluded: chain 1F residue 327 THR Chi-restraints excluded: chain 1F residue 359 CYS Chi-restraints excluded: chain 1F residue 388 GLU Chi-restraints excluded: chain 1F residue 399 ILE Chi-restraints excluded: chain 1F residue 416 GLN Chi-restraints excluded: chain 1F residue 419 ILE Chi-restraints excluded: chain 1F residue 430 MET Chi-restraints excluded: chain 1G residue 24 THR Chi-restraints excluded: chain 1G residue 46 LEU Chi-restraints excluded: chain 1G residue 57 VAL Chi-restraints excluded: chain 1G residue 69 CYS Chi-restraints excluded: chain 1G residue 73 VAL Chi-restraints excluded: chain 1G residue 93 VAL Chi-restraints excluded: chain 1G residue 142 ILE Chi-restraints excluded: chain 1G residue 174 THR Chi-restraints excluded: chain 1G residue 185 THR Chi-restraints excluded: chain 1G residue 188 GLU Chi-restraints excluded: chain 1G residue 227 SER Chi-restraints excluded: chain 1G residue 231 MET Chi-restraints excluded: chain 1G residue 247 VAL Chi-restraints excluded: chain 1G residue 251 LEU Chi-restraints excluded: chain 1G residue 263 ILE Chi-restraints excluded: chain 1G residue 315 VAL Chi-restraints excluded: chain 1G residue 323 VAL Chi-restraints excluded: chain 1G residue 331 LEU Chi-restraints excluded: chain 1G residue 341 ASP Chi-restraints excluded: chain 1G residue 366 THR Chi-restraints excluded: chain 1G residue 378 LEU Chi-restraints excluded: chain 1G residue 382 THR Chi-restraints excluded: chain 1G residue 400 LEU Chi-restraints excluded: chain 1G residue 420 ASP Chi-restraints excluded: chain 1G residue 488 LYS Chi-restraints excluded: chain 1G residue 570 SER Chi-restraints excluded: chain 1G residue 587 VAL Chi-restraints excluded: chain 1G residue 604 SER Chi-restraints excluded: chain 1G residue 614 ASP Chi-restraints excluded: chain 1G residue 617 ASP Chi-restraints excluded: chain 1G residue 641 TYR Chi-restraints excluded: chain 1G residue 667 THR Chi-restraints excluded: chain 1H residue 26 LYS Chi-restraints excluded: chain 1H residue 103 LEU Chi-restraints excluded: chain 1H residue 286 MET Chi-restraints excluded: chain 1H residue 314 ILE Chi-restraints excluded: chain 1I residue 40 TYR Chi-restraints excluded: chain 1I residue 47 THR Chi-restraints excluded: chain 1I residue 64 GLU Chi-restraints excluded: chain 1I residue 67 LEU Chi-restraints excluded: chain 1I residue 86 VAL Chi-restraints excluded: chain 1I residue 141 THR Chi-restraints excluded: chain 1J residue 33 LEU Chi-restraints excluded: chain 1J residue 61 LEU Chi-restraints excluded: chain 1J residue 101 PHE Chi-restraints excluded: chain 1J residue 117 PHE Chi-restraints excluded: chain 1J residue 169 MET Chi-restraints excluded: chain 1K residue 26 LEU Chi-restraints excluded: chain 1K residue 46 LEU Chi-restraints excluded: chain 1K residue 49 LEU Chi-restraints excluded: chain 1K residue 62 ILE Chi-restraints excluded: chain 1K residue 77 LEU Chi-restraints excluded: chain 1K residue 90 VAL Chi-restraints excluded: chain 1L residue 7 LEU Chi-restraints excluded: chain 1L residue 37 LYS Chi-restraints excluded: chain 1L residue 52 LEU Chi-restraints excluded: chain 1L residue 53 MET Chi-restraints excluded: chain 1L residue 65 ASN Chi-restraints excluded: chain 1L residue 150 MET Chi-restraints excluded: chain 1L residue 206 ASN Chi-restraints excluded: chain 1L residue 241 THR Chi-restraints excluded: chain 1L residue 257 VAL Chi-restraints excluded: chain 1L residue 276 MET Chi-restraints excluded: chain 1L residue 431 PHE Chi-restraints excluded: chain 1L residue 458 LEU Chi-restraints excluded: chain 1L residue 494 THR Chi-restraints excluded: chain 1L residue 502 LEU Chi-restraints excluded: chain 1L residue 509 TYR Chi-restraints excluded: chain 1L residue 589 LEU Chi-restraints excluded: chain 1M residue 2 LEU Chi-restraints excluded: chain 1M residue 23 ILE Chi-restraints excluded: chain 1M residue 39 LEU Chi-restraints excluded: chain 1M residue 85 SER Chi-restraints excluded: chain 1M residue 111 THR Chi-restraints excluded: chain 1M residue 225 ILE Chi-restraints excluded: chain 1M residue 230 VAL Chi-restraints excluded: chain 1M residue 255 ASN Chi-restraints excluded: chain 1M residue 263 MET Chi-restraints excluded: chain 1M residue 265 SER Chi-restraints excluded: chain 1M residue 277 LEU Chi-restraints excluded: chain 1M residue 301 ILE Chi-restraints excluded: chain 1M residue 313 THR Chi-restraints excluded: chain 1M residue 360 LEU Chi-restraints excluded: chain 1M residue 446 LEU Chi-restraints excluded: chain 1M residue 455 LEU Chi-restraints excluded: chain 1N residue 9 LEU Chi-restraints excluded: chain 1N residue 85 THR Chi-restraints excluded: chain 1N residue 131 LEU Chi-restraints excluded: chain 1N residue 167 TRP Chi-restraints excluded: chain 1N residue 173 THR Chi-restraints excluded: chain 1N residue 203 LEU Chi-restraints excluded: chain 1N residue 216 PHE Chi-restraints excluded: chain 1N residue 228 LEU Chi-restraints excluded: chain 1N residue 237 MET Chi-restraints excluded: chain 1N residue 328 THR Chi-restraints excluded: chain 1O residue 14 THR Chi-restraints excluded: chain 1O residue 24 VAL Chi-restraints excluded: chain 1O residue 48 LEU Chi-restraints excluded: chain 1O residue 95 ARG Chi-restraints excluded: chain 1O residue 194 ILE Chi-restraints excluded: chain 1O residue 195 THR Chi-restraints excluded: chain 1O residue 218 CYS Chi-restraints excluded: chain 1O residue 227 GLU Chi-restraints excluded: chain 1O residue 241 LEU Chi-restraints excluded: chain 1O residue 248 TRP Chi-restraints excluded: chain 1O residue 270 LEU Chi-restraints excluded: chain 1O residue 317 ILE Chi-restraints excluded: chain 1P residue 50 ARG Chi-restraints excluded: chain 1P residue 56 THR Chi-restraints excluded: chain 1P residue 106 PHE Chi-restraints excluded: chain 1P residue 130 ILE Chi-restraints excluded: chain 1P residue 171 ILE Chi-restraints excluded: chain 1P residue 178 PHE Chi-restraints excluded: chain 1P residue 194 ILE Chi-restraints excluded: chain 1P residue 210 VAL Chi-restraints excluded: chain 1P residue 234 ASN Chi-restraints excluded: chain 1P residue 280 THR Chi-restraints excluded: chain 1P residue 281 ARG Chi-restraints excluded: chain 1P residue 323 THR Chi-restraints excluded: chain 1Q residue 22 LEU Chi-restraints excluded: chain 1Q residue 32 THR Chi-restraints excluded: chain 1Q residue 39 VAL Chi-restraints excluded: chain 1Q residue 91 ASP Chi-restraints excluded: chain 1Q residue 93 VAL Chi-restraints excluded: chain 1R residue 12 THR Chi-restraints excluded: chain 1R residue 27 ARG Chi-restraints excluded: chain 1R residue 51 GLU Chi-restraints excluded: chain 1R residue 56 VAL Chi-restraints excluded: chain 1S residue 18 ILE Chi-restraints excluded: chain 1S residue 20 ILE Chi-restraints excluded: chain 1T residue 46 ASP Chi-restraints excluded: chain 1U residue 7 THR Chi-restraints excluded: chain 1U residue 22 TYR Chi-restraints excluded: chain 1U residue 30 LEU Chi-restraints excluded: chain 1U residue 39 ASP Chi-restraints excluded: chain 1U residue 45 LEU Chi-restraints excluded: chain 1U residue 48 VAL Chi-restraints excluded: chain 1U residue 70 LEU Chi-restraints excluded: chain 1V residue 15 VAL Chi-restraints excluded: chain 1V residue 23 LEU Chi-restraints excluded: chain 1V residue 48 GLU Chi-restraints excluded: chain 1V residue 50 ILE Chi-restraints excluded: chain 1W residue 22 SER Chi-restraints excluded: chain 1W residue 40 TYR Chi-restraints excluded: chain 1W residue 45 ASN Chi-restraints excluded: chain 1W residue 72 HIS Chi-restraints excluded: chain 1W residue 80 ASP Chi-restraints excluded: chain 1W residue 84 ILE Chi-restraints excluded: chain 1X residue 35 CYS Chi-restraints excluded: chain 1X residue 61 LEU Chi-restraints excluded: chain 1X residue 95 LEU Chi-restraints excluded: chain 1Y residue 33 LEU Chi-restraints excluded: chain 1Y residue 71 LEU Chi-restraints excluded: chain 1Y residue 91 ILE Chi-restraints excluded: chain 1Z residue 71 LEU Chi-restraints excluded: chain 1Z residue 94 GLU Chi-restraints excluded: chain 1Z residue 96 ILE Chi-restraints excluded: chain 1Z residue 100 ASP Chi-restraints excluded: chain 1Z residue 101 VAL Chi-restraints excluded: chain 1Z residue 117 VAL Chi-restraints excluded: chain 1b residue 29 ILE Chi-restraints excluded: chain 1b residue 51 ASN Chi-restraints excluded: chain 1d residue 37 LEU Chi-restraints excluded: chain 1d residue 48 ILE Chi-restraints excluded: chain 1d residue 53 VAL Chi-restraints excluded: chain 1d residue 54 VAL Chi-restraints excluded: chain 1e residue 5 VAL Chi-restraints excluded: chain 1e residue 91 TYR Chi-restraints excluded: chain 1g residue 49 LYS Chi-restraints excluded: chain 1g residue 96 LEU Chi-restraints excluded: chain 1g residue 122 GLU Chi-restraints excluded: chain 1h residue 47 ILE Chi-restraints excluded: chain 1i residue 3 TYR Chi-restraints excluded: chain 1i residue 39 VAL Chi-restraints excluded: chain 1i residue 116 ILE Chi-restraints excluded: chain 1j residue 24 GLN Chi-restraints excluded: chain 1k residue 63 VAL Chi-restraints excluded: chain 1k residue 72 TRP Chi-restraints excluded: chain 1l residue 33 ASP Chi-restraints excluded: chain 1l residue 118 VAL Chi-restraints excluded: chain 1l residue 128 VAL Chi-restraints excluded: chain 1l residue 149 GLU Chi-restraints excluded: chain 1l residue 158 ILE Chi-restraints excluded: chain 1m residue 58 VAL Chi-restraints excluded: chain 1m residue 75 ILE Chi-restraints excluded: chain 1m residue 87 LEU Chi-restraints excluded: chain 1n residue 23 LEU Chi-restraints excluded: chain 1n residue 56 MET Chi-restraints excluded: chain 1n residue 57 VAL Chi-restraints excluded: chain 1n residue 69 GLU Chi-restraints excluded: chain 1n residue 80 ILE Chi-restraints excluded: chain 1n residue 116 ASP Chi-restraints excluded: chain 1o residue 41 THR Chi-restraints excluded: chain 1o residue 95 VAL Chi-restraints excluded: chain 1p residue 11 GLU Chi-restraints excluded: chain 1p residue 32 LEU Chi-restraints excluded: chain 1p residue 63 TYR Chi-restraints excluded: chain 1p residue 70 VAL Chi-restraints excluded: chain 1p residue 84 MET Chi-restraints excluded: chain 1p residue 112 CYS Chi-restraints excluded: chain 1p residue 155 LEU Chi-restraints excluded: chain 1p residue 162 MET Chi-restraints excluded: chain 1q residue 8 ARG Chi-restraints excluded: chain 1q residue 24 LEU Chi-restraints excluded: chain 1q residue 35 VAL Chi-restraints excluded: chain 1q residue 42 ASP Chi-restraints excluded: chain 1q residue 66 THR Chi-restraints excluded: chain 1q residue 72 ASP Chi-restraints excluded: chain 1q residue 110 TRP Chi-restraints excluded: chain 1q residue 138 VAL Chi-restraints excluded: chain 1q residue 144 TYR Chi-restraints excluded: chain 1r residue 40 LEU Chi-restraints excluded: chain 1r residue 42 VAL Chi-restraints excluded: chain 1r residue 57 ASP Chi-restraints excluded: chain 1r residue 70 SER Chi-restraints excluded: chain 1r residue 100 ILE Chi-restraints excluded: chain 1r residue 105 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 801 random chunks: chunk 719 optimal weight: 6.9990 chunk 547 optimal weight: 5.9990 chunk 378 optimal weight: 4.9990 chunk 80 optimal weight: 9.9990 chunk 347 optimal weight: 20.0000 chunk 489 optimal weight: 0.2980 chunk 731 optimal weight: 7.9990 chunk 774 optimal weight: 0.1980 chunk 382 optimal weight: 0.8980 chunk 693 optimal weight: 20.0000 chunk 208 optimal weight: 9.9990 overall best weight: 2.4784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1A 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1B 164 GLN ** 1D 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1D 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1D 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1D 150 HIS ** 1D 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1G 494 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1G 546 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1G 549 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1H 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1L 109 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1L 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1M 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1M 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1N 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1P 216 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1Q 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1S 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1S 75 ASN ** 1V 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1X 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1a 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1d 16 ASN ** 1i 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1j 58 GLN ** 1l 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1o 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1o 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1p 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1p 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1q 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1q 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1q 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1s 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1s 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7739 moved from start: 0.2013 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 68798 Z= 0.244 Angle : 0.709 13.657 93180 Z= 0.340 Chirality : 0.043 0.287 10151 Planarity : 0.005 0.116 11722 Dihedral : 8.959 174.895 9731 Min Nonbonded Distance : 1.991 Molprobity Statistics. All-atom Clashscore : 23.14 Ramachandran Plot: Outliers : 0.16 % Allowed : 6.65 % Favored : 93.19 % Rotamer: Outliers : 6.77 % Allowed : 32.53 % Favored : 60.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.42 % Cis-general : 0.00 % Twisted Proline : 0.20 % Twisted General : 0.01 % 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: -0.58 (0.09), residues: 8135 helix: 0.26 (0.08), residues: 4206 sheet: -1.85 (0.28), residues: 316 loop : -0.92 (0.11), residues: 3613 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.001 TRP1P 326 HIS 0.010 0.001 HIS1D 150 PHE 0.023 0.002 PHE1J 117 TYR 0.039 0.002 TYR1P 236 ARG 0.010 0.000 ARG1I 32 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16270 Ramachandran restraints generated. 8135 Oldfield, 0 Emsley, 8135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16270 Ramachandran restraints generated. 8135 Oldfield, 0 Emsley, 8135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1758 residues out of total 7179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 486 poor density : 1272 time to evaluate : 6.144 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1B 34 ASP cc_start: 0.8331 (t0) cc_final: 0.7849 (t0) REVERT: 1B 50 PHE cc_start: 0.6715 (OUTLIER) cc_final: 0.6203 (m-80) REVERT: 1B 69 MET cc_start: 0.6461 (pp-130) cc_final: 0.4765 (pp-130) REVERT: 1B 82 GLN cc_start: 0.9048 (OUTLIER) cc_final: 0.8741 (tp40) REVERT: 1B 143 ASP cc_start: 0.7879 (OUTLIER) cc_final: 0.7558 (t0) REVERT: 1B 170 GLU cc_start: 0.7606 (mm-30) cc_final: 0.7189 (mm-30) REVERT: 1C 141 PHE cc_start: 0.8220 (t80) cc_final: 0.7980 (t80) REVERT: 1C 153 THR cc_start: 0.8251 (OUTLIER) cc_final: 0.8049 (p) REVERT: 1D 66 MET cc_start: 0.7141 (ppp) cc_final: 0.6706 (ppp) REVERT: 1D 77 ASP cc_start: 0.7802 (t0) cc_final: 0.6115 (t0) REVERT: 1D 79 HIS cc_start: 0.7658 (OUTLIER) cc_final: 0.7267 (m-70) REVERT: 1D 89 LYS cc_start: 0.8544 (OUTLIER) cc_final: 0.8211 (tptt) REVERT: 1D 113 CYS cc_start: 0.8111 (OUTLIER) cc_final: 0.7042 (t) REVERT: 1D 253 TYR cc_start: 0.9006 (m-80) cc_final: 0.8598 (m-80) REVERT: 1D 299 CYS cc_start: 0.8771 (m) cc_final: 0.8324 (m) REVERT: 1E 81 TYR cc_start: 0.7834 (m-10) cc_final: 0.7501 (m-80) REVERT: 1E 109 MET cc_start: 0.8307 (OUTLIER) cc_final: 0.7838 (ptm) REVERT: 1F 55 TRP cc_start: 0.8345 (t-100) cc_final: 0.7612 (t60) REVERT: 1F 249 ARG cc_start: 0.5687 (tpm170) cc_final: 0.5062 (tpm170) REVERT: 1F 256 PHE cc_start: 0.5985 (m-10) cc_final: 0.5686 (m-10) REVERT: 1F 272 MET cc_start: 0.4261 (OUTLIER) cc_final: 0.3902 (tmm) REVERT: 1F 317 MET cc_start: 0.7424 (mmm) cc_final: 0.6507 (mtt) REVERT: 1F 359 CYS cc_start: 0.8132 (OUTLIER) cc_final: 0.7675 (p) REVERT: 1F 413 TRP cc_start: 0.7852 (m-10) cc_final: 0.7577 (m-10) REVERT: 1G 115 ASP cc_start: 0.8249 (m-30) cc_final: 0.8014 (m-30) REVERT: 1G 123 PHE cc_start: 0.7348 (OUTLIER) cc_final: 0.5570 (p90) REVERT: 1G 150 MET cc_start: 0.8228 (mmm) cc_final: 0.6979 (mmm) REVERT: 1G 490 MET cc_start: 0.6979 (ttt) cc_final: 0.6750 (ttt) REVERT: 1G 581 GLN cc_start: 0.8346 (mt0) cc_final: 0.8120 (mt0) REVERT: 1G 629 ASN cc_start: 0.8193 (OUTLIER) cc_final: 0.7965 (t0) REVERT: 1G 684 MET cc_start: 0.6203 (ptt) cc_final: 0.5751 (ptt) REVERT: 1H 26 LYS cc_start: 0.5877 (OUTLIER) cc_final: 0.5631 (ttpp) REVERT: 1H 34 ARG cc_start: 0.7005 (OUTLIER) cc_final: 0.6142 (tpp80) REVERT: 1H 310 MET cc_start: 0.7710 (tmt) cc_final: 0.7254 (tmt) REVERT: 1J 81 GLU cc_start: 0.4231 (tm-30) cc_final: 0.3886 (mm-30) REVERT: 1J 101 PHE cc_start: 0.8285 (OUTLIER) cc_final: 0.7861 (m-80) REVERT: 1L 7 LEU cc_start: 0.8997 (OUTLIER) cc_final: 0.8633 (tm) REVERT: 1L 55 MET cc_start: 0.8743 (mpp) cc_final: 0.8241 (mpp) REVERT: 1L 65 ASN cc_start: 0.8619 (OUTLIER) cc_final: 0.8108 (p0) REVERT: 1L 390 TYR cc_start: 0.7330 (m-10) cc_final: 0.7061 (m-10) REVERT: 1L 499 MET cc_start: 0.6782 (tmt) cc_final: 0.6168 (tmt) REVERT: 1L 514 LYS cc_start: 0.7346 (OUTLIER) cc_final: 0.7072 (tttt) REVERT: 1L 544 MET cc_start: 0.8273 (tmm) cc_final: 0.8030 (tmm) REVERT: 1M 195 MET cc_start: 0.9040 (OUTLIER) cc_final: 0.8698 (ttt) REVERT: 1M 244 MET cc_start: 0.8244 (mpp) cc_final: 0.7410 (mpp) REVERT: 1N 89 MET cc_start: 0.6956 (mmm) cc_final: 0.6672 (mmm) REVERT: 1N 181 TYR cc_start: 0.8678 (OUTLIER) cc_final: 0.8413 (m-10) REVERT: 1N 245 MET cc_start: 0.8079 (tmm) cc_final: 0.7489 (tmm) REVERT: 1N 249 LEU cc_start: 0.8542 (OUTLIER) cc_final: 0.7919 (mm) REVERT: 1N 269 GLU cc_start: 0.8231 (tp30) cc_final: 0.7828 (tp30) REVERT: 1N 324 LYS cc_start: 0.6351 (OUTLIER) cc_final: 0.5890 (tptp) REVERT: 1O 204 ASN cc_start: 0.9033 (p0) cc_final: 0.8706 (p0) REVERT: 1O 207 LYS cc_start: 0.8191 (mmpt) cc_final: 0.7942 (mmpt) REVERT: 1O 208 LYS cc_start: 0.9178 (ttmm) cc_final: 0.8544 (pttm) REVERT: 1O 248 TRP cc_start: 0.8207 (OUTLIER) cc_final: 0.6530 (m-90) REVERT: 1P 83 LYS cc_start: 0.9054 (tppt) cc_final: 0.8769 (pttm) REVERT: 1P 119 GLN cc_start: 0.9143 (tm-30) cc_final: 0.8767 (pt0) REVERT: 1P 182 PHE cc_start: 0.8436 (m-10) cc_final: 0.8136 (m-80) REVERT: 1Q 50 ASN cc_start: 0.7898 (t0) cc_final: 0.7608 (t0) REVERT: 1Q 101 TRP cc_start: 0.7933 (m-10) cc_final: 0.7683 (m-10) REVERT: 1Q 107 GLU cc_start: 0.8086 (tm-30) cc_final: 0.7604 (tm-30) REVERT: 1Q 108 ARG cc_start: 0.8124 (ttp80) cc_final: 0.6912 (ttp80) REVERT: 1Q 124 TRP cc_start: 0.8173 (t60) cc_final: 0.7929 (t60) REVERT: 1R 3 ARG cc_start: 0.7750 (tmt170) cc_final: 0.7507 (ptt-90) REVERT: 1R 30 ASP cc_start: 0.7775 (t0) cc_final: 0.7466 (t0) REVERT: 1R 75 LEU cc_start: 0.8827 (mm) cc_final: 0.8276 (mp) REVERT: 1S 37 GLU cc_start: 0.7442 (mt-10) cc_final: 0.7061 (mp0) REVERT: 1S 55 ARG cc_start: 0.6160 (mmp80) cc_final: 0.5950 (mpt180) REVERT: 1S 75 ASN cc_start: 0.6841 (OUTLIER) cc_final: 0.6607 (p0) REVERT: 1U 37 MET cc_start: 0.7782 (mmm) cc_final: 0.7218 (mmt) REVERT: 1U 54 MET cc_start: 0.8613 (mmm) cc_final: 0.8231 (mmp) REVERT: 1V 27 TYR cc_start: 0.7847 (OUTLIER) cc_final: 0.7042 (m-80) REVERT: 1V 44 ARG cc_start: 0.9124 (ttt180) cc_final: 0.8848 (ttm170) REVERT: 1W 23 ARG cc_start: 0.8074 (mpp-170) cc_final: 0.7353 (tpm170) REVERT: 1X 68 ASP cc_start: 0.8831 (t0) cc_final: 0.8619 (t0) REVERT: 1Y 91 ILE cc_start: 0.8449 (OUTLIER) cc_final: 0.8207 (pp) REVERT: 1Z 94 GLU cc_start: 0.8557 (OUTLIER) cc_final: 0.6951 (tp30) REVERT: 1a 68 ASN cc_start: 0.8976 (t0) cc_final: 0.8411 (t0) REVERT: 1c 24 SER cc_start: 0.8857 (OUTLIER) cc_final: 0.8534 (t) REVERT: 1d 27 THR cc_start: 0.8757 (p) cc_final: 0.8466 (p) REVERT: 1d 48 ILE cc_start: 0.9085 (OUTLIER) cc_final: 0.8831 (tt) REVERT: 1d 90 MET cc_start: 0.8597 (tmm) cc_final: 0.8111 (tmm) REVERT: 1d 104 LYS cc_start: 0.8198 (mmtt) cc_final: 0.7708 (tttm) REVERT: 1d 116 PHE cc_start: 0.6871 (t80) cc_final: 0.6462 (t80) REVERT: 1e 36 GLU cc_start: 0.8687 (tt0) cc_final: 0.8427 (tt0) REVERT: 1e 60 ASP cc_start: 0.8650 (OUTLIER) cc_final: 0.8272 (t70) REVERT: 1e 67 LEU cc_start: 0.9154 (mm) cc_final: 0.8785 (mm) REVERT: 1g 33 GLU cc_start: 0.7148 (tp30) cc_final: 0.6843 (tp30) REVERT: 1g 50 ASP cc_start: 0.7721 (t0) cc_final: 0.7495 (t0) REVERT: 1g 54 ASP cc_start: 0.7082 (m-30) cc_final: 0.6843 (m-30) REVERT: 1g 94 GLU cc_start: 0.8511 (mp0) cc_final: 0.7837 (mp0) REVERT: 1g 118 ILE cc_start: 0.8751 (OUTLIER) cc_final: 0.8478 (pp) REVERT: 1g 122 GLU cc_start: 0.7294 (OUTLIER) cc_final: 0.6798 (mm-30) REVERT: 1h 107 GLU cc_start: 0.8643 (OUTLIER) cc_final: 0.8314 (tm-30) REVERT: 1h 114 MET cc_start: 0.8416 (tpp) cc_final: 0.8056 (ttp) REVERT: 1i 3 TYR cc_start: 0.6788 (OUTLIER) cc_final: 0.5743 (t80) REVERT: 1j 24 GLN cc_start: 0.8469 (OUTLIER) cc_final: 0.7681 (mp10) REVERT: 1l 18 GLU cc_start: 0.8669 (mp0) cc_final: 0.8402 (mp0) REVERT: 1l 136 ASN cc_start: 0.9033 (OUTLIER) cc_final: 0.8460 (p0) REVERT: 1m 30 LYS cc_start: 0.8756 (ptmt) cc_final: 0.8418 (pttm) REVERT: 1m 124 PHE cc_start: 0.7780 (m-10) cc_final: 0.7480 (m-80) REVERT: 1n 36 TYR cc_start: 0.7821 (t80) cc_final: 0.7612 (t80) REVERT: 1n 69 GLU cc_start: 0.8122 (OUTLIER) cc_final: 0.7840 (tp30) REVERT: 1o 38 MET cc_start: 0.7497 (mmm) cc_final: 0.7139 (mmm) REVERT: 1o 63 ILE cc_start: 0.8465 (tp) cc_final: 0.8259 (tp) REVERT: 1o 71 ASP cc_start: 0.8452 (m-30) cc_final: 0.8164 (t0) REVERT: 1q 8 ARG cc_start: 0.8691 (OUTLIER) cc_final: 0.8365 (tmt90) REVERT: 1q 23 TYR cc_start: 0.8029 (t80) cc_final: 0.7635 (t80) REVERT: 1q 49 TYR cc_start: 0.8881 (m-10) cc_final: 0.8636 (m-80) REVERT: 1q 59 HIS cc_start: 0.7640 (p90) cc_final: 0.7137 (p90) REVERT: 1q 96 ASP cc_start: 0.8372 (t70) cc_final: 0.8032 (t70) REVERT: 1q 144 TYR cc_start: 0.6873 (OUTLIER) cc_final: 0.5111 (m-10) REVERT: 1r 18 ASP cc_start: 0.8078 (t0) cc_final: 0.7756 (t0) REVERT: 1r 104 GLU cc_start: 0.8168 (tp30) cc_final: 0.7928 (tp30) REVERT: 1r 107 LYS cc_start: 0.8836 (mmtt) cc_final: 0.8574 (mmtm) outliers start: 486 outliers final: 296 residues processed: 1615 average time/residue: 0.6287 time to fit residues: 1734.1765 Evaluate side-chains 1529 residues out of total 7179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 335 poor density : 1194 time to evaluate : 6.039 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 16 LEU Chi-restraints excluded: chain 1A residue 64 LEU Chi-restraints excluded: chain 1A residue 113 TRP Chi-restraints excluded: chain 1B residue 29 VAL Chi-restraints excluded: chain 1B residue 30 VAL Chi-restraints excluded: chain 1B residue 50 PHE Chi-restraints excluded: chain 1B residue 59 MET Chi-restraints excluded: chain 1B residue 77 ARG Chi-restraints excluded: chain 1B residue 82 GLN Chi-restraints excluded: chain 1B residue 96 MET Chi-restraints excluded: chain 1B residue 113 VAL Chi-restraints excluded: chain 1B residue 132 VAL Chi-restraints excluded: chain 1B residue 143 ASP Chi-restraints excluded: chain 1C residue 7 THR Chi-restraints excluded: chain 1C residue 42 VAL Chi-restraints excluded: chain 1C residue 45 PHE Chi-restraints excluded: chain 1C residue 57 VAL Chi-restraints excluded: chain 1C residue 64 LEU Chi-restraints excluded: chain 1C residue 66 ASP Chi-restraints excluded: chain 1C residue 74 SER Chi-restraints excluded: chain 1C residue 85 THR Chi-restraints excluded: chain 1C residue 93 VAL Chi-restraints excluded: chain 1C residue 105 ILE Chi-restraints excluded: chain 1C residue 109 THR Chi-restraints excluded: chain 1C residue 117 ILE Chi-restraints excluded: chain 1C residue 120 SER Chi-restraints excluded: chain 1C residue 153 THR Chi-restraints excluded: chain 1C residue 165 ASP Chi-restraints excluded: chain 1C residue 172 VAL Chi-restraints excluded: chain 1D residue 42 THR Chi-restraints excluded: chain 1D residue 68 LEU Chi-restraints excluded: chain 1D residue 73 VAL Chi-restraints excluded: chain 1D residue 79 HIS Chi-restraints excluded: chain 1D residue 89 LYS Chi-restraints excluded: chain 1D residue 113 CYS Chi-restraints excluded: chain 1D residue 175 GLU Chi-restraints excluded: chain 1D residue 251 LEU Chi-restraints excluded: chain 1D residue 316 ASN Chi-restraints excluded: chain 1D residue 399 LEU Chi-restraints excluded: chain 1D residue 410 MET Chi-restraints excluded: chain 1E residue 8 VAL Chi-restraints excluded: chain 1E residue 48 LEU Chi-restraints excluded: chain 1E residue 57 GLN Chi-restraints excluded: chain 1E residue 68 LYS Chi-restraints excluded: chain 1E residue 91 ASN Chi-restraints excluded: chain 1E residue 95 VAL Chi-restraints excluded: chain 1E residue 109 MET Chi-restraints excluded: chain 1E residue 117 LEU Chi-restraints excluded: chain 1E residue 128 VAL Chi-restraints excluded: chain 1E residue 164 LEU Chi-restraints excluded: chain 1E residue 169 ILE Chi-restraints excluded: chain 1F residue 28 ARG Chi-restraints excluded: chain 1F residue 118 LEU Chi-restraints excluded: chain 1F residue 123 LEU Chi-restraints excluded: chain 1F residue 136 ILE Chi-restraints excluded: chain 1F residue 175 VAL Chi-restraints excluded: chain 1F residue 212 ASP Chi-restraints excluded: chain 1F residue 266 CYS Chi-restraints excluded: chain 1F residue 272 MET Chi-restraints excluded: chain 1F residue 273 SER Chi-restraints excluded: chain 1F residue 292 ASP Chi-restraints excluded: chain 1F residue 306 LEU Chi-restraints excluded: chain 1F residue 312 CYS Chi-restraints excluded: chain 1F residue 318 ASP Chi-restraints excluded: chain 1F residue 327 THR Chi-restraints excluded: chain 1F residue 359 CYS Chi-restraints excluded: chain 1F residue 388 GLU Chi-restraints excluded: chain 1F residue 399 ILE Chi-restraints excluded: chain 1F residue 416 GLN Chi-restraints excluded: chain 1F residue 419 ILE Chi-restraints excluded: chain 1F residue 430 MET Chi-restraints excluded: chain 1G residue 46 LEU Chi-restraints excluded: chain 1G residue 57 VAL Chi-restraints excluded: chain 1G residue 65 VAL Chi-restraints excluded: chain 1G residue 69 CYS Chi-restraints excluded: chain 1G residue 73 VAL Chi-restraints excluded: chain 1G residue 93 VAL Chi-restraints excluded: chain 1G residue 123 PHE Chi-restraints excluded: chain 1G residue 142 ILE Chi-restraints excluded: chain 1G residue 175 THR Chi-restraints excluded: chain 1G residue 185 THR Chi-restraints excluded: chain 1G residue 187 ILE Chi-restraints excluded: chain 1G residue 199 ILE Chi-restraints excluded: chain 1G residue 227 SER Chi-restraints excluded: chain 1G residue 231 MET Chi-restraints excluded: chain 1G residue 247 VAL Chi-restraints excluded: chain 1G residue 251 LEU Chi-restraints excluded: chain 1G residue 263 ILE Chi-restraints excluded: chain 1G residue 315 VAL Chi-restraints excluded: chain 1G residue 323 VAL Chi-restraints excluded: chain 1G residue 324 ASP Chi-restraints excluded: chain 1G residue 331 LEU Chi-restraints excluded: chain 1G residue 341 ASP Chi-restraints excluded: chain 1G residue 378 LEU Chi-restraints excluded: chain 1G residue 379 LEU Chi-restraints excluded: chain 1G residue 382 THR Chi-restraints excluded: chain 1G residue 400 LEU Chi-restraints excluded: chain 1G residue 420 ASP Chi-restraints excluded: chain 1G residue 450 MET Chi-restraints excluded: chain 1G residue 570 SER Chi-restraints excluded: chain 1G residue 579 ARG Chi-restraints excluded: chain 1G residue 587 VAL Chi-restraints excluded: chain 1G residue 604 SER Chi-restraints excluded: chain 1G residue 614 ASP Chi-restraints excluded: chain 1G residue 629 ASN Chi-restraints excluded: chain 1G residue 641 TYR Chi-restraints excluded: chain 1G residue 667 THR Chi-restraints excluded: chain 1H residue 26 LYS Chi-restraints excluded: chain 1H residue 27 VAL Chi-restraints excluded: chain 1H residue 34 ARG Chi-restraints excluded: chain 1H residue 103 LEU Chi-restraints excluded: chain 1H residue 113 VAL Chi-restraints excluded: chain 1H residue 166 ILE Chi-restraints excluded: chain 1H residue 266 LEU Chi-restraints excluded: chain 1H residue 286 MET Chi-restraints excluded: chain 1H residue 304 HIS Chi-restraints excluded: chain 1H residue 314 ILE Chi-restraints excluded: chain 1I residue 40 TYR Chi-restraints excluded: chain 1I residue 64 GLU Chi-restraints excluded: chain 1I residue 67 LEU Chi-restraints excluded: chain 1I residue 86 VAL Chi-restraints excluded: chain 1I residue 141 THR Chi-restraints excluded: chain 1J residue 31 LEU Chi-restraints excluded: chain 1J residue 33 LEU Chi-restraints excluded: chain 1J residue 61 LEU Chi-restraints excluded: chain 1J residue 101 PHE Chi-restraints excluded: chain 1J residue 117 PHE Chi-restraints excluded: chain 1J residue 160 SER Chi-restraints excluded: chain 1K residue 26 LEU Chi-restraints excluded: chain 1K residue 32 CYS Chi-restraints excluded: chain 1K residue 62 ILE Chi-restraints excluded: chain 1K residue 77 LEU Chi-restraints excluded: chain 1L residue 7 LEU Chi-restraints excluded: chain 1L residue 48 LEU Chi-restraints excluded: chain 1L residue 53 MET Chi-restraints excluded: chain 1L residue 65 ASN Chi-restraints excluded: chain 1L residue 136 ASN Chi-restraints excluded: chain 1L residue 150 MET Chi-restraints excluded: chain 1L residue 206 ASN Chi-restraints excluded: chain 1L residue 241 THR Chi-restraints excluded: chain 1L residue 257 VAL Chi-restraints excluded: chain 1L residue 273 VAL Chi-restraints excluded: chain 1L residue 276 MET Chi-restraints excluded: chain 1L residue 399 VAL Chi-restraints excluded: chain 1L residue 431 PHE Chi-restraints excluded: chain 1L residue 494 THR Chi-restraints excluded: chain 1L residue 502 LEU Chi-restraints excluded: chain 1L residue 509 TYR Chi-restraints excluded: chain 1L residue 514 LYS Chi-restraints excluded: chain 1L residue 526 LEU Chi-restraints excluded: chain 1L residue 589 LEU Chi-restraints excluded: chain 1M residue 2 LEU Chi-restraints excluded: chain 1M residue 23 ILE Chi-restraints excluded: chain 1M residue 39 LEU Chi-restraints excluded: chain 1M residue 85 SER Chi-restraints excluded: chain 1M residue 111 THR Chi-restraints excluded: chain 1M residue 195 MET Chi-restraints excluded: chain 1M residue 204 MET Chi-restraints excluded: chain 1M residue 225 ILE Chi-restraints excluded: chain 1M residue 230 VAL Chi-restraints excluded: chain 1M residue 255 ASN Chi-restraints excluded: chain 1M residue 263 MET Chi-restraints excluded: chain 1M residue 273 SER Chi-restraints excluded: chain 1M residue 301 ILE Chi-restraints excluded: chain 1M residue 313 THR Chi-restraints excluded: chain 1M residue 408 LEU Chi-restraints excluded: chain 1M residue 446 LEU Chi-restraints excluded: chain 1M residue 455 LEU Chi-restraints excluded: chain 1N residue 9 LEU Chi-restraints excluded: chain 1N residue 85 THR Chi-restraints excluded: chain 1N residue 131 LEU Chi-restraints excluded: chain 1N residue 167 TRP Chi-restraints excluded: chain 1N residue 173 THR Chi-restraints excluded: chain 1N residue 181 TYR Chi-restraints excluded: chain 1N residue 203 LEU Chi-restraints excluded: chain 1N residue 216 PHE Chi-restraints excluded: chain 1N residue 237 MET Chi-restraints excluded: chain 1N residue 249 LEU Chi-restraints excluded: chain 1N residue 281 LEU Chi-restraints excluded: chain 1N residue 288 LEU Chi-restraints excluded: chain 1N residue 324 LYS Chi-restraints excluded: chain 1N residue 328 THR Chi-restraints excluded: chain 1N residue 336 VAL Chi-restraints excluded: chain 1N residue 346 LEU Chi-restraints excluded: chain 1O residue 14 THR Chi-restraints excluded: chain 1O residue 24 VAL Chi-restraints excluded: chain 1O residue 30 ASN Chi-restraints excluded: chain 1O residue 48 LEU Chi-restraints excluded: chain 1O residue 128 ILE Chi-restraints excluded: chain 1O residue 135 LEU Chi-restraints excluded: chain 1O residue 172 VAL Chi-restraints excluded: chain 1O residue 176 VAL Chi-restraints excluded: chain 1O residue 194 ILE Chi-restraints excluded: chain 1O residue 195 THR Chi-restraints excluded: chain 1O residue 227 GLU Chi-restraints excluded: chain 1O residue 241 LEU Chi-restraints excluded: chain 1O residue 248 TRP Chi-restraints excluded: chain 1O residue 262 LEU Chi-restraints excluded: chain 1O residue 269 VAL Chi-restraints excluded: chain 1O residue 270 LEU Chi-restraints excluded: chain 1O residue 317 ILE Chi-restraints excluded: chain 1P residue 16 VAL Chi-restraints excluded: chain 1P residue 27 THR Chi-restraints excluded: chain 1P residue 47 VAL Chi-restraints excluded: chain 1P residue 50 ARG Chi-restraints excluded: chain 1P residue 106 PHE Chi-restraints excluded: chain 1P residue 130 ILE Chi-restraints excluded: chain 1P residue 171 ILE Chi-restraints excluded: chain 1P residue 178 PHE Chi-restraints excluded: chain 1P residue 205 VAL Chi-restraints excluded: chain 1P residue 210 VAL Chi-restraints excluded: chain 1P residue 236 TYR Chi-restraints excluded: chain 1P residue 280 THR Chi-restraints excluded: chain 1P residue 323 THR Chi-restraints excluded: chain 1P residue 340 VAL Chi-restraints excluded: chain 1Q residue 32 THR Chi-restraints excluded: chain 1Q residue 39 VAL Chi-restraints excluded: chain 1Q residue 91 ASP Chi-restraints excluded: chain 1Q residue 93 VAL Chi-restraints excluded: chain 1Q residue 128 THR Chi-restraints excluded: chain 1R residue 12 THR Chi-restraints excluded: chain 1R residue 56 VAL Chi-restraints excluded: chain 1S residue 18 ILE Chi-restraints excluded: chain 1S residue 20 ILE Chi-restraints excluded: chain 1S residue 75 ASN Chi-restraints excluded: chain 1T residue 46 ASP Chi-restraints excluded: chain 1U residue 7 THR Chi-restraints excluded: chain 1U residue 22 TYR Chi-restraints excluded: chain 1U residue 30 LEU Chi-restraints excluded: chain 1U residue 33 ASN Chi-restraints excluded: chain 1U residue 45 LEU Chi-restraints excluded: chain 1U residue 48 VAL Chi-restraints excluded: chain 1U residue 70 LEU Chi-restraints excluded: chain 1V residue 15 VAL Chi-restraints excluded: chain 1V residue 27 TYR Chi-restraints excluded: chain 1V residue 50 ILE Chi-restraints excluded: chain 1V residue 103 VAL Chi-restraints excluded: chain 1W residue 40 TYR Chi-restraints excluded: chain 1W residue 45 ASN Chi-restraints excluded: chain 1W residue 72 HIS Chi-restraints excluded: chain 1W residue 80 ASP Chi-restraints excluded: chain 1W residue 84 ILE Chi-restraints excluded: chain 1X residue 35 CYS Chi-restraints excluded: chain 1X residue 36 ASP Chi-restraints excluded: chain 1X residue 61 LEU Chi-restraints excluded: chain 1X residue 91 SER Chi-restraints excluded: chain 1X residue 95 LEU Chi-restraints excluded: chain 1X residue 156 ASP Chi-restraints excluded: chain 1Y residue 15 THR Chi-restraints excluded: chain 1Y residue 33 LEU Chi-restraints excluded: chain 1Y residue 71 LEU Chi-restraints excluded: chain 1Y residue 91 ILE Chi-restraints excluded: chain 1Z residue 34 SER Chi-restraints excluded: chain 1Z residue 71 LEU Chi-restraints excluded: chain 1Z residue 94 GLU Chi-restraints excluded: chain 1Z residue 96 ILE Chi-restraints excluded: chain 1Z residue 100 ASP Chi-restraints excluded: chain 1Z residue 101 VAL Chi-restraints excluded: chain 1Z residue 117 VAL Chi-restraints excluded: chain 1a residue 1 MET Chi-restraints excluded: chain 1b residue 39 ASN Chi-restraints excluded: chain 1b residue 51 ASN Chi-restraints excluded: chain 1c residue 24 SER Chi-restraints excluded: chain 1c residue 31 LEU Chi-restraints excluded: chain 1d residue 37 LEU Chi-restraints excluded: chain 1d residue 48 ILE Chi-restraints excluded: chain 1d residue 53 VAL Chi-restraints excluded: chain 1d residue 54 VAL Chi-restraints excluded: chain 1e residue 5 VAL Chi-restraints excluded: chain 1e residue 60 ASP Chi-restraints excluded: chain 1e residue 91 TYR Chi-restraints excluded: chain 1g residue 25 ARG Chi-restraints excluded: chain 1g residue 49 LYS Chi-restraints excluded: chain 1g residue 96 LEU Chi-restraints excluded: chain 1g residue 118 ILE Chi-restraints excluded: chain 1g residue 122 GLU Chi-restraints excluded: chain 1h residue 47 ILE Chi-restraints excluded: chain 1h residue 107 GLU Chi-restraints excluded: chain 1i residue 3 TYR Chi-restraints excluded: chain 1i residue 39 VAL Chi-restraints excluded: chain 1i residue 98 GLU Chi-restraints excluded: chain 1i residue 116 ILE Chi-restraints excluded: chain 1j residue 24 GLN Chi-restraints excluded: chain 1k residue 30 THR Chi-restraints excluded: chain 1k residue 42 ASP Chi-restraints excluded: chain 1k residue 72 TRP Chi-restraints excluded: chain 1l residue 16 THR Chi-restraints excluded: chain 1l residue 33 ASP Chi-restraints excluded: chain 1l residue 100 THR Chi-restraints excluded: chain 1l residue 128 VAL Chi-restraints excluded: chain 1l residue 136 ASN Chi-restraints excluded: chain 1l residue 138 LEU Chi-restraints excluded: chain 1l residue 149 GLU Chi-restraints excluded: chain 1m residue 58 VAL Chi-restraints excluded: chain 1m residue 75 ILE Chi-restraints excluded: chain 1m residue 87 LEU Chi-restraints excluded: chain 1n residue 23 LEU Chi-restraints excluded: chain 1n residue 56 MET Chi-restraints excluded: chain 1n residue 57 VAL Chi-restraints excluded: chain 1n residue 68 GLU Chi-restraints excluded: chain 1n residue 69 GLU Chi-restraints excluded: chain 1n residue 80 ILE Chi-restraints excluded: chain 1n residue 116 ASP Chi-restraints excluded: chain 1n residue 137 LYS Chi-restraints excluded: chain 1o residue 39 VAL Chi-restraints excluded: chain 1o residue 41 THR Chi-restraints excluded: chain 1o residue 95 VAL Chi-restraints excluded: chain 1o residue 109 GLN Chi-restraints excluded: chain 1p residue 11 GLU Chi-restraints excluded: chain 1p residue 32 LEU Chi-restraints excluded: chain 1p residue 46 LEU Chi-restraints excluded: chain 1p residue 62 TYR Chi-restraints excluded: chain 1p residue 63 TYR Chi-restraints excluded: chain 1p residue 70 VAL Chi-restraints excluded: chain 1p residue 112 CYS Chi-restraints excluded: chain 1p residue 126 LYS Chi-restraints excluded: chain 1p residue 155 LEU Chi-restraints excluded: chain 1p residue 162 MET Chi-restraints excluded: chain 1q residue 8 ARG Chi-restraints excluded: chain 1q residue 11 LEU Chi-restraints excluded: chain 1q residue 24 LEU Chi-restraints excluded: chain 1q residue 35 VAL Chi-restraints excluded: chain 1q residue 37 THR Chi-restraints excluded: chain 1q residue 42 ASP Chi-restraints excluded: chain 1q residue 66 THR Chi-restraints excluded: chain 1q residue 72 ASP Chi-restraints excluded: chain 1q residue 110 TRP Chi-restraints excluded: chain 1q residue 138 VAL Chi-restraints excluded: chain 1q residue 144 TYR Chi-restraints excluded: chain 1r residue 9 LEU Chi-restraints excluded: chain 1r residue 40 LEU Chi-restraints excluded: chain 1r residue 42 VAL Chi-restraints excluded: chain 1r residue 57 ASP Chi-restraints excluded: chain 1r residue 70 SER Chi-restraints excluded: chain 1r residue 105 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 801 random chunks: chunk 644 optimal weight: 6.9990 chunk 439 optimal weight: 0.9980 chunk 11 optimal weight: 0.8980 chunk 576 optimal weight: 5.9990 chunk 319 optimal weight: 3.9990 chunk 660 optimal weight: 1.9990 chunk 535 optimal weight: 7.9990 chunk 0 optimal weight: 20.0000 chunk 395 optimal weight: 7.9990 chunk 694 optimal weight: 9.9990 chunk 195 optimal weight: 6.9990 overall best weight: 2.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1A 80 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1B 164 GLN ** 1D 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1D 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1D 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1G 546 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1G 549 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1H 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1L 159 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1L 175 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1L 323 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1L 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1M 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1N 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1P 234 ASN ** 1Q 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1S 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1S 75 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1V 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1W 70 ASN ** 1X 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1Z 8 GLN 1Z 24 ASN ** 1a 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1i 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1j 58 GLN ** 1l 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1m 49 GLN ** 1o 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1o 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1p 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1p 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1q 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1q 54 GLN ** 1q 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1q 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1s 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1s 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7769 moved from start: 0.2346 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.049 68798 Z= 0.253 Angle : 0.716 13.285 93180 Z= 0.343 Chirality : 0.044 0.358 10151 Planarity : 0.005 0.117 11722 Dihedral : 8.935 175.738 9731 Min Nonbonded Distance : 1.992 Molprobity Statistics. All-atom Clashscore : 23.55 Ramachandran Plot: Outliers : 0.16 % Allowed : 6.79 % Favored : 93.05 % Rotamer: Outliers : 6.85 % Allowed : 32.94 % Favored : 60.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.42 % Cis-general : 0.00 % Twisted Proline : 0.20 % Twisted General : 0.03 % 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: -0.51 (0.10), residues: 8135 helix: 0.33 (0.08), residues: 4184 sheet: -1.84 (0.27), residues: 341 loop : -0.90 (0.11), residues: 3610 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.001 TRP1P 326 HIS 0.009 0.001 HIS1G 437 PHE 0.020 0.002 PHE1L 602 TYR 0.029 0.002 TYR1T 79 ARG 0.007 0.000 ARG1B 165 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16270 Ramachandran restraints generated. 8135 Oldfield, 0 Emsley, 8135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16270 Ramachandran restraints generated. 8135 Oldfield, 0 Emsley, 8135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1765 residues out of total 7179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 492 poor density : 1273 time to evaluate : 6.135 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1B 34 ASP cc_start: 0.8415 (t0) cc_final: 0.7943 (t0) REVERT: 1B 48 MET cc_start: 0.6796 (tpt) cc_final: 0.6541 (tpt) REVERT: 1B 50 PHE cc_start: 0.6908 (OUTLIER) cc_final: 0.6405 (m-80) REVERT: 1B 69 MET cc_start: 0.6645 (pp-130) cc_final: 0.5289 (pp-130) REVERT: 1B 82 GLN cc_start: 0.9077 (OUTLIER) cc_final: 0.8674 (tp-100) REVERT: 1B 112 TYR cc_start: 0.8024 (m-80) cc_final: 0.7396 (m-80) REVERT: 1B 116 MET cc_start: 0.7550 (ttp) cc_final: 0.7305 (ttp) REVERT: 1B 131 SER cc_start: 0.9025 (OUTLIER) cc_final: 0.8599 (m) REVERT: 1B 143 ASP cc_start: 0.7985 (OUTLIER) cc_final: 0.7733 (t0) REVERT: 1D 66 MET cc_start: 0.7125 (ppp) cc_final: 0.6773 (ppp) REVERT: 1D 77 ASP cc_start: 0.7760 (t0) cc_final: 0.6213 (t0) REVERT: 1D 79 HIS cc_start: 0.7672 (OUTLIER) cc_final: 0.7266 (m-70) REVERT: 1D 89 LYS cc_start: 0.8650 (OUTLIER) cc_final: 0.8307 (tptt) REVERT: 1D 113 CYS cc_start: 0.8142 (OUTLIER) cc_final: 0.7091 (t) REVERT: 1D 207 LEU cc_start: 0.8701 (OUTLIER) cc_final: 0.8251 (tm) REVERT: 1D 253 TYR cc_start: 0.9030 (m-80) cc_final: 0.8631 (m-80) REVERT: 1D 298 LEU cc_start: 0.9487 (OUTLIER) cc_final: 0.9270 (mm) REVERT: 1D 299 CYS cc_start: 0.8672 (m) cc_final: 0.8299 (m) REVERT: 1D 342 MET cc_start: 0.7853 (tpt) cc_final: 0.7327 (tpp) REVERT: 1D 387 TYR cc_start: 0.6830 (t80) cc_final: 0.6373 (t80) REVERT: 1E 81 TYR cc_start: 0.7887 (m-10) cc_final: 0.7529 (m-80) REVERT: 1E 109 MET cc_start: 0.7978 (ptm) cc_final: 0.7569 (ptm) REVERT: 1F 55 TRP cc_start: 0.8481 (t-100) cc_final: 0.7818 (t60) REVERT: 1F 249 ARG cc_start: 0.5847 (tpm170) cc_final: 0.5209 (tpm170) REVERT: 1F 272 MET cc_start: 0.4470 (OUTLIER) cc_final: 0.4052 (tmm) REVERT: 1F 359 CYS cc_start: 0.8049 (OUTLIER) cc_final: 0.7557 (p) REVERT: 1F 413 TRP cc_start: 0.7936 (m-10) cc_final: 0.7606 (m-10) REVERT: 1G 115 ASP cc_start: 0.8315 (m-30) cc_final: 0.8105 (m-30) REVERT: 1G 123 PHE cc_start: 0.7648 (OUTLIER) cc_final: 0.5651 (p90) REVERT: 1G 150 MET cc_start: 0.8243 (mmm) cc_final: 0.7714 (tpp) REVERT: 1G 269 PHE cc_start: 0.8356 (m-80) cc_final: 0.7806 (m-80) REVERT: 1G 377 ILE cc_start: 0.8161 (OUTLIER) cc_final: 0.7946 (tp) REVERT: 1G 490 MET cc_start: 0.6988 (ttt) cc_final: 0.6738 (ttt) REVERT: 1G 629 ASN cc_start: 0.8193 (OUTLIER) cc_final: 0.7992 (t0) REVERT: 1H 26 LYS cc_start: 0.5908 (OUTLIER) cc_final: 0.5621 (ttpp) REVERT: 1H 34 ARG cc_start: 0.7104 (OUTLIER) cc_final: 0.6246 (tpp80) REVERT: 1H 310 MET cc_start: 0.7726 (tmt) cc_final: 0.7283 (tmt) REVERT: 1J 81 GLU cc_start: 0.4180 (OUTLIER) cc_final: 0.3906 (mm-30) REVERT: 1J 101 PHE cc_start: 0.8341 (OUTLIER) cc_final: 0.7914 (m-80) REVERT: 1J 103 MET cc_start: 0.7757 (tmm) cc_final: 0.7303 (tmm) REVERT: 1K 6 MET cc_start: 0.7112 (mmt) cc_final: 0.6750 (mmt) REVERT: 1L 7 LEU cc_start: 0.9073 (OUTLIER) cc_final: 0.8721 (tm) REVERT: 1L 65 ASN cc_start: 0.8659 (OUTLIER) cc_final: 0.8148 (p0) REVERT: 1L 267 MET cc_start: 0.8139 (tpp) cc_final: 0.7906 (ttp) REVERT: 1L 390 TYR cc_start: 0.7495 (m-10) cc_final: 0.7157 (m-10) REVERT: 1L 499 MET cc_start: 0.6814 (tmt) cc_final: 0.6232 (tmt) REVERT: 1L 514 LYS cc_start: 0.7290 (OUTLIER) cc_final: 0.7077 (tttt) REVERT: 1L 544 MET cc_start: 0.8260 (tmm) cc_final: 0.7976 (tmm) REVERT: 1L 571 MET cc_start: 0.7411 (tpp) cc_final: 0.7142 (tpp) REVERT: 1M 195 MET cc_start: 0.9160 (OUTLIER) cc_final: 0.8903 (ttt) REVERT: 1M 244 MET cc_start: 0.8241 (mpp) cc_final: 0.7414 (mpp) REVERT: 1M 294 MET cc_start: 0.9040 (mmm) cc_final: 0.8706 (mmm) REVERT: 1N 14 MET cc_start: 0.7694 (tmm) cc_final: 0.7474 (tmm) REVERT: 1N 181 TYR cc_start: 0.8792 (OUTLIER) cc_final: 0.8549 (m-10) REVERT: 1N 245 MET cc_start: 0.8081 (tmm) cc_final: 0.7475 (tmm) REVERT: 1N 249 LEU cc_start: 0.8606 (OUTLIER) cc_final: 0.7989 (mm) REVERT: 1N 269 GLU cc_start: 0.8256 (tp30) cc_final: 0.7832 (tp30) REVERT: 1N 325 LEU cc_start: 0.8869 (tp) cc_final: 0.8568 (tp) REVERT: 1N 329 MET cc_start: 0.8464 (mmp) cc_final: 0.8216 (mmm) REVERT: 1N 335 LEU cc_start: 0.9232 (OUTLIER) cc_final: 0.9016 (pp) REVERT: 1O 204 ASN cc_start: 0.9179 (p0) cc_final: 0.8899 (p0) REVERT: 1O 207 LYS cc_start: 0.8169 (mmpt) cc_final: 0.7867 (mmpt) REVERT: 1O 208 LYS cc_start: 0.9189 (ttmm) cc_final: 0.8570 (ptpp) REVERT: 1O 248 TRP cc_start: 0.8260 (OUTLIER) cc_final: 0.6876 (m-90) REVERT: 1P 19 ILE cc_start: 0.8781 (mp) cc_final: 0.8495 (pt) REVERT: 1P 83 LYS cc_start: 0.9044 (tppt) cc_final: 0.8764 (pttm) REVERT: 1P 119 GLN cc_start: 0.9109 (tm-30) cc_final: 0.8749 (pt0) REVERT: 1P 182 PHE cc_start: 0.8454 (m-10) cc_final: 0.8171 (m-80) REVERT: 1P 281 ARG cc_start: 0.7873 (OUTLIER) cc_final: 0.7515 (ptp-170) REVERT: 1Q 10 LEU cc_start: 0.3134 (OUTLIER) cc_final: 0.1813 (tp) REVERT: 1Q 38 PHE cc_start: 0.7962 (p90) cc_final: 0.7730 (p90) REVERT: 1Q 50 ASN cc_start: 0.7850 (t0) cc_final: 0.7561 (t0) REVERT: 1Q 56 LYS cc_start: 0.9005 (mtpp) cc_final: 0.8804 (tttm) REVERT: 1Q 58 GLU cc_start: 0.7822 (pm20) cc_final: 0.7498 (pm20) REVERT: 1Q 101 TRP cc_start: 0.8067 (m-10) cc_final: 0.7685 (m-10) REVERT: 1Q 124 TRP cc_start: 0.8152 (t60) cc_final: 0.7911 (t60) REVERT: 1R 30 ASP cc_start: 0.7836 (t0) cc_final: 0.7462 (t0) REVERT: 1S 37 GLU cc_start: 0.7504 (mt-10) cc_final: 0.7014 (mp0) REVERT: 1S 39 ARG cc_start: 0.8171 (ptm160) cc_final: 0.7694 (ptt-90) REVERT: 1S 55 ARG cc_start: 0.6158 (mmp80) cc_final: 0.5300 (mpt180) REVERT: 1U 54 MET cc_start: 0.8642 (mmm) cc_final: 0.8281 (mmp) REVERT: 1V 44 ARG cc_start: 0.9113 (ttt180) cc_final: 0.8836 (ttm170) REVERT: 1W 23 ARG cc_start: 0.8084 (mpp-170) cc_final: 0.7420 (tpm170) REVERT: 1W 34 GLU cc_start: 0.8913 (OUTLIER) cc_final: 0.8704 (pm20) REVERT: 1W 65 GLU cc_start: 0.7844 (pp20) cc_final: 0.7148 (pp20) REVERT: 1W 88 MET cc_start: 0.8741 (tpt) cc_final: 0.8185 (tpp) REVERT: 1X 68 ASP cc_start: 0.8825 (t0) cc_final: 0.8619 (t0) REVERT: 1Y 91 ILE cc_start: 0.8443 (OUTLIER) cc_final: 0.8213 (pp) REVERT: 1a 3 PHE cc_start: 0.9059 (OUTLIER) cc_final: 0.8640 (p90) REVERT: 1a 68 ASN cc_start: 0.8924 (t0) cc_final: 0.8463 (t0) REVERT: 1b 12 TRP cc_start: 0.8335 (OUTLIER) cc_final: 0.7598 (t60) REVERT: 1c 24 SER cc_start: 0.8914 (m) cc_final: 0.8571 (t) REVERT: 1d 27 THR cc_start: 0.8891 (p) cc_final: 0.8532 (p) REVERT: 1d 90 MET cc_start: 0.8598 (tmm) cc_final: 0.8322 (tmm) REVERT: 1d 104 LYS cc_start: 0.8156 (mmtt) cc_final: 0.7693 (tttm) REVERT: 1d 116 PHE cc_start: 0.6911 (t80) cc_final: 0.6473 (t80) REVERT: 1e 36 GLU cc_start: 0.8698 (tt0) cc_final: 0.8143 (tt0) REVERT: 1e 67 LEU cc_start: 0.9212 (mm) cc_final: 0.8819 (mm) REVERT: 1g 33 GLU cc_start: 0.7187 (tp30) cc_final: 0.6860 (tp30) REVERT: 1g 54 ASP cc_start: 0.6962 (m-30) cc_final: 0.6740 (m-30) REVERT: 1g 58 MET cc_start: 0.8177 (tmm) cc_final: 0.7826 (tmm) REVERT: 1g 122 GLU cc_start: 0.7314 (OUTLIER) cc_final: 0.6775 (mm-30) REVERT: 1h 107 GLU cc_start: 0.8715 (OUTLIER) cc_final: 0.8367 (tm-30) REVERT: 1h 114 MET cc_start: 0.8406 (tpp) cc_final: 0.8022 (ttp) REVERT: 1i 3 TYR cc_start: 0.6931 (OUTLIER) cc_final: 0.5834 (t80) REVERT: 1j 24 GLN cc_start: 0.8529 (OUTLIER) cc_final: 0.7706 (mp10) REVERT: 1k 15 LEU cc_start: 0.6447 (OUTLIER) cc_final: 0.6194 (tm) REVERT: 1l 18 GLU cc_start: 0.8743 (mp0) cc_final: 0.8496 (mp0) REVERT: 1l 136 ASN cc_start: 0.9026 (OUTLIER) cc_final: 0.8479 (p0) REVERT: 1n 69 GLU cc_start: 0.8041 (OUTLIER) cc_final: 0.7832 (tp30) REVERT: 1o 38 MET cc_start: 0.7521 (mmm) cc_final: 0.7058 (mmm) REVERT: 1o 71 ASP cc_start: 0.8384 (m-30) cc_final: 0.8125 (t0) REVERT: 1p 143 SER cc_start: 0.8761 (OUTLIER) cc_final: 0.8231 (p) REVERT: 1q 8 ARG cc_start: 0.8686 (OUTLIER) cc_final: 0.8320 (tmt90) REVERT: 1q 23 TYR cc_start: 0.8078 (t80) cc_final: 0.7725 (t80) REVERT: 1q 53 LYS cc_start: 0.8859 (tmtt) cc_final: 0.8435 (tptp) REVERT: 1q 59 HIS cc_start: 0.7845 (p90) cc_final: 0.7226 (p90) REVERT: 1q 96 ASP cc_start: 0.8347 (t70) cc_final: 0.7997 (t70) REVERT: 1q 144 TYR cc_start: 0.7078 (OUTLIER) cc_final: 0.5304 (m-10) REVERT: 1r 18 ASP cc_start: 0.8276 (t0) cc_final: 0.7993 (t0) REVERT: 1s 62 ARG cc_start: 0.6751 (mmp-170) cc_final: 0.6507 (mmp-170) outliers start: 492 outliers final: 313 residues processed: 1629 average time/residue: 0.6340 time to fit residues: 1769.2664 Evaluate side-chains 1540 residues out of total 7179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 355 poor density : 1185 time to evaluate : 7.274 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 16 LEU Chi-restraints excluded: chain 1A residue 64 LEU Chi-restraints excluded: chain 1A residue 113 TRP Chi-restraints excluded: chain 1B residue 29 VAL Chi-restraints excluded: chain 1B residue 30 VAL Chi-restraints excluded: chain 1B residue 50 PHE Chi-restraints excluded: chain 1B residue 59 MET Chi-restraints excluded: chain 1B residue 77 ARG Chi-restraints excluded: chain 1B residue 82 GLN Chi-restraints excluded: chain 1B residue 96 MET Chi-restraints excluded: chain 1B residue 113 VAL Chi-restraints excluded: chain 1B residue 131 SER Chi-restraints excluded: chain 1B residue 132 VAL Chi-restraints excluded: chain 1B residue 143 ASP Chi-restraints excluded: chain 1C residue 7 THR Chi-restraints excluded: chain 1C residue 45 PHE Chi-restraints excluded: chain 1C residue 57 VAL Chi-restraints excluded: chain 1C residue 64 LEU Chi-restraints excluded: chain 1C residue 66 ASP Chi-restraints excluded: chain 1C residue 74 SER Chi-restraints excluded: chain 1C residue 85 THR Chi-restraints excluded: chain 1C residue 93 VAL Chi-restraints excluded: chain 1C residue 105 ILE Chi-restraints excluded: chain 1C residue 109 THR Chi-restraints excluded: chain 1C residue 117 ILE Chi-restraints excluded: chain 1C residue 120 SER Chi-restraints excluded: chain 1C residue 165 ASP Chi-restraints excluded: chain 1C residue 172 VAL Chi-restraints excluded: chain 1D residue 42 THR Chi-restraints excluded: chain 1D residue 65 VAL Chi-restraints excluded: chain 1D residue 68 LEU Chi-restraints excluded: chain 1D residue 73 VAL Chi-restraints excluded: chain 1D residue 79 HIS Chi-restraints excluded: chain 1D residue 89 LYS Chi-restraints excluded: chain 1D residue 113 CYS Chi-restraints excluded: chain 1D residue 145 THR Chi-restraints excluded: chain 1D residue 175 GLU Chi-restraints excluded: chain 1D residue 207 LEU Chi-restraints excluded: chain 1D residue 298 LEU Chi-restraints excluded: chain 1D residue 307 SER Chi-restraints excluded: chain 1D residue 316 ASN Chi-restraints excluded: chain 1D residue 404 LYS Chi-restraints excluded: chain 1D residue 410 MET Chi-restraints excluded: chain 1E residue 16 ASN Chi-restraints excluded: chain 1E residue 48 LEU Chi-restraints excluded: chain 1E residue 57 GLN Chi-restraints excluded: chain 1E residue 68 LYS Chi-restraints excluded: chain 1E residue 95 VAL Chi-restraints excluded: chain 1E residue 117 LEU Chi-restraints excluded: chain 1E residue 128 VAL Chi-restraints excluded: chain 1E residue 132 THR Chi-restraints excluded: chain 1E residue 153 MET Chi-restraints excluded: chain 1E residue 164 LEU Chi-restraints excluded: chain 1F residue 28 ARG Chi-restraints excluded: chain 1F residue 118 LEU Chi-restraints excluded: chain 1F residue 123 LEU Chi-restraints excluded: chain 1F residue 136 ILE Chi-restraints excluded: chain 1F residue 175 VAL Chi-restraints excluded: chain 1F residue 212 ASP Chi-restraints excluded: chain 1F residue 266 CYS Chi-restraints excluded: chain 1F residue 272 MET Chi-restraints excluded: chain 1F residue 273 SER Chi-restraints excluded: chain 1F residue 292 ASP Chi-restraints excluded: chain 1F residue 306 LEU Chi-restraints excluded: chain 1F residue 312 CYS Chi-restraints excluded: chain 1F residue 359 CYS Chi-restraints excluded: chain 1F residue 388 GLU Chi-restraints excluded: chain 1F residue 399 ILE Chi-restraints excluded: chain 1F residue 416 GLN Chi-restraints excluded: chain 1F residue 419 ILE Chi-restraints excluded: chain 1F residue 430 MET Chi-restraints excluded: chain 1G residue 24 THR Chi-restraints excluded: chain 1G residue 46 LEU Chi-restraints excluded: chain 1G residue 57 VAL Chi-restraints excluded: chain 1G residue 65 VAL Chi-restraints excluded: chain 1G residue 69 CYS Chi-restraints excluded: chain 1G residue 73 VAL Chi-restraints excluded: chain 1G residue 93 VAL Chi-restraints excluded: chain 1G residue 123 PHE Chi-restraints excluded: chain 1G residue 142 ILE Chi-restraints excluded: chain 1G residue 170 ASP Chi-restraints excluded: chain 1G residue 175 THR Chi-restraints excluded: chain 1G residue 185 THR Chi-restraints excluded: chain 1G residue 187 ILE Chi-restraints excluded: chain 1G residue 199 ILE Chi-restraints excluded: chain 1G residue 227 SER Chi-restraints excluded: chain 1G residue 231 MET Chi-restraints excluded: chain 1G residue 247 VAL Chi-restraints excluded: chain 1G residue 251 LEU Chi-restraints excluded: chain 1G residue 263 ILE Chi-restraints excluded: chain 1G residue 292 THR Chi-restraints excluded: chain 1G residue 315 VAL Chi-restraints excluded: chain 1G residue 324 ASP Chi-restraints excluded: chain 1G residue 331 LEU Chi-restraints excluded: chain 1G residue 341 ASP Chi-restraints excluded: chain 1G residue 366 THR Chi-restraints excluded: chain 1G residue 377 ILE Chi-restraints excluded: chain 1G residue 379 LEU Chi-restraints excluded: chain 1G residue 382 THR Chi-restraints excluded: chain 1G residue 420 ASP Chi-restraints excluded: chain 1G residue 548 HIS Chi-restraints excluded: chain 1G residue 579 ARG Chi-restraints excluded: chain 1G residue 587 VAL Chi-restraints excluded: chain 1G residue 592 LEU Chi-restraints excluded: chain 1G residue 604 SER Chi-restraints excluded: chain 1G residue 629 ASN Chi-restraints excluded: chain 1G residue 667 THR Chi-restraints excluded: chain 1H residue 26 LYS Chi-restraints excluded: chain 1H residue 27 VAL Chi-restraints excluded: chain 1H residue 34 ARG Chi-restraints excluded: chain 1H residue 103 LEU Chi-restraints excluded: chain 1H residue 105 MET Chi-restraints excluded: chain 1H residue 113 VAL Chi-restraints excluded: chain 1H residue 166 ILE Chi-restraints excluded: chain 1H residue 266 LEU Chi-restraints excluded: chain 1H residue 304 HIS Chi-restraints excluded: chain 1I residue 40 TYR Chi-restraints excluded: chain 1I residue 47 THR Chi-restraints excluded: chain 1I residue 64 GLU Chi-restraints excluded: chain 1I residue 67 LEU Chi-restraints excluded: chain 1I residue 86 VAL Chi-restraints excluded: chain 1I residue 132 VAL Chi-restraints excluded: chain 1I residue 141 THR Chi-restraints excluded: chain 1I residue 165 ILE Chi-restraints excluded: chain 1J residue 31 LEU Chi-restraints excluded: chain 1J residue 78 MET Chi-restraints excluded: chain 1J residue 81 GLU Chi-restraints excluded: chain 1J residue 101 PHE Chi-restraints excluded: chain 1J residue 104 VAL Chi-restraints excluded: chain 1J residue 117 PHE Chi-restraints excluded: chain 1J residue 130 THR Chi-restraints excluded: chain 1J residue 160 SER Chi-restraints excluded: chain 1K residue 26 LEU Chi-restraints excluded: chain 1K residue 32 CYS Chi-restraints excluded: chain 1K residue 62 ILE Chi-restraints excluded: chain 1K residue 77 LEU Chi-restraints excluded: chain 1L residue 7 LEU Chi-restraints excluded: chain 1L residue 37 LYS Chi-restraints excluded: chain 1L residue 53 MET Chi-restraints excluded: chain 1L residue 65 ASN Chi-restraints excluded: chain 1L residue 66 TRP Chi-restraints excluded: chain 1L residue 136 ASN Chi-restraints excluded: chain 1L residue 150 MET Chi-restraints excluded: chain 1L residue 241 THR Chi-restraints excluded: chain 1L residue 251 THR Chi-restraints excluded: chain 1L residue 276 MET Chi-restraints excluded: chain 1L residue 339 LEU Chi-restraints excluded: chain 1L residue 399 VAL Chi-restraints excluded: chain 1L residue 431 PHE Chi-restraints excluded: chain 1L residue 443 ILE Chi-restraints excluded: chain 1L residue 494 THR Chi-restraints excluded: chain 1L residue 502 LEU Chi-restraints excluded: chain 1L residue 509 TYR Chi-restraints excluded: chain 1L residue 514 LYS Chi-restraints excluded: chain 1L residue 526 LEU Chi-restraints excluded: chain 1L residue 589 LEU Chi-restraints excluded: chain 1M residue 23 ILE Chi-restraints excluded: chain 1M residue 39 LEU Chi-restraints excluded: chain 1M residue 85 SER Chi-restraints excluded: chain 1M residue 111 THR Chi-restraints excluded: chain 1M residue 115 LEU Chi-restraints excluded: chain 1M residue 195 MET Chi-restraints excluded: chain 1M residue 225 ILE Chi-restraints excluded: chain 1M residue 230 VAL Chi-restraints excluded: chain 1M residue 255 ASN Chi-restraints excluded: chain 1M residue 263 MET Chi-restraints excluded: chain 1M residue 273 SER Chi-restraints excluded: chain 1M residue 301 ILE Chi-restraints excluded: chain 1M residue 313 THR Chi-restraints excluded: chain 1M residue 350 THR Chi-restraints excluded: chain 1M residue 446 LEU Chi-restraints excluded: chain 1M residue 455 LEU Chi-restraints excluded: chain 1N residue 9 LEU Chi-restraints excluded: chain 1N residue 72 MET Chi-restraints excluded: chain 1N residue 85 THR Chi-restraints excluded: chain 1N residue 131 LEU Chi-restraints excluded: chain 1N residue 148 SER Chi-restraints excluded: chain 1N residue 167 TRP Chi-restraints excluded: chain 1N residue 173 THR Chi-restraints excluded: chain 1N residue 181 TYR Chi-restraints excluded: chain 1N residue 203 LEU Chi-restraints excluded: chain 1N residue 216 PHE Chi-restraints excluded: chain 1N residue 237 MET Chi-restraints excluded: chain 1N residue 249 LEU Chi-restraints excluded: chain 1N residue 281 LEU Chi-restraints excluded: chain 1N residue 288 LEU Chi-restraints excluded: chain 1N residue 321 LYS Chi-restraints excluded: chain 1N residue 328 THR Chi-restraints excluded: chain 1N residue 335 LEU Chi-restraints excluded: chain 1N residue 336 VAL Chi-restraints excluded: chain 1N residue 346 LEU Chi-restraints excluded: chain 1O residue 14 THR Chi-restraints excluded: chain 1O residue 24 VAL Chi-restraints excluded: chain 1O residue 48 LEU Chi-restraints excluded: chain 1O residue 69 LEU Chi-restraints excluded: chain 1O residue 128 ILE Chi-restraints excluded: chain 1O residue 135 LEU Chi-restraints excluded: chain 1O residue 172 VAL Chi-restraints excluded: chain 1O residue 194 ILE Chi-restraints excluded: chain 1O residue 195 THR Chi-restraints excluded: chain 1O residue 227 GLU Chi-restraints excluded: chain 1O residue 241 LEU Chi-restraints excluded: chain 1O residue 248 TRP Chi-restraints excluded: chain 1O residue 269 VAL Chi-restraints excluded: chain 1O residue 270 LEU Chi-restraints excluded: chain 1O residue 317 ILE Chi-restraints excluded: chain 1P residue 27 THR Chi-restraints excluded: chain 1P residue 50 ARG Chi-restraints excluded: chain 1P residue 56 THR Chi-restraints excluded: chain 1P residue 106 PHE Chi-restraints excluded: chain 1P residue 130 ILE Chi-restraints excluded: chain 1P residue 171 ILE Chi-restraints excluded: chain 1P residue 178 PHE Chi-restraints excluded: chain 1P residue 194 ILE Chi-restraints excluded: chain 1P residue 205 VAL Chi-restraints excluded: chain 1P residue 210 VAL Chi-restraints excluded: chain 1P residue 280 THR Chi-restraints excluded: chain 1P residue 281 ARG Chi-restraints excluded: chain 1P residue 305 ILE Chi-restraints excluded: chain 1P residue 323 THR Chi-restraints excluded: chain 1P residue 340 VAL Chi-restraints excluded: chain 1Q residue 10 LEU Chi-restraints excluded: chain 1Q residue 22 LEU Chi-restraints excluded: chain 1Q residue 32 THR Chi-restraints excluded: chain 1Q residue 39 VAL Chi-restraints excluded: chain 1Q residue 91 ASP Chi-restraints excluded: chain 1Q residue 93 VAL Chi-restraints excluded: chain 1Q residue 128 THR Chi-restraints excluded: chain 1R residue 12 THR Chi-restraints excluded: chain 1R residue 27 ARG Chi-restraints excluded: chain 1R residue 41 ILE Chi-restraints excluded: chain 1R residue 51 GLU Chi-restraints excluded: chain 1R residue 56 VAL Chi-restraints excluded: chain 1S residue 18 ILE Chi-restraints excluded: chain 1S residue 67 ARG Chi-restraints excluded: chain 1T residue 46 ASP Chi-restraints excluded: chain 1T residue 88 GLU Chi-restraints excluded: chain 1U residue 7 THR Chi-restraints excluded: chain 1U residue 30 LEU Chi-restraints excluded: chain 1U residue 33 ASN Chi-restraints excluded: chain 1U residue 35 HIS Chi-restraints excluded: chain 1U residue 48 VAL Chi-restraints excluded: chain 1V residue 7 THR Chi-restraints excluded: chain 1V residue 15 VAL Chi-restraints excluded: chain 1V residue 20 HIS Chi-restraints excluded: chain 1V residue 48 GLU Chi-restraints excluded: chain 1V residue 89 LEU Chi-restraints excluded: chain 1V residue 103 VAL Chi-restraints excluded: chain 1W residue 34 GLU Chi-restraints excluded: chain 1W residue 40 TYR Chi-restraints excluded: chain 1W residue 45 ASN Chi-restraints excluded: chain 1W residue 80 ASP Chi-restraints excluded: chain 1W residue 84 ILE Chi-restraints excluded: chain 1W residue 94 ILE Chi-restraints excluded: chain 1X residue 24 LEU Chi-restraints excluded: chain 1X residue 35 CYS Chi-restraints excluded: chain 1X residue 36 ASP Chi-restraints excluded: chain 1X residue 61 LEU Chi-restraints excluded: chain 1X residue 91 SER Chi-restraints excluded: chain 1X residue 95 LEU Chi-restraints excluded: chain 1X residue 156 ASP Chi-restraints excluded: chain 1Y residue 15 THR Chi-restraints excluded: chain 1Y residue 33 LEU Chi-restraints excluded: chain 1Y residue 71 LEU Chi-restraints excluded: chain 1Y residue 91 ILE Chi-restraints excluded: chain 1Z residue 34 SER Chi-restraints excluded: chain 1Z residue 71 LEU Chi-restraints excluded: chain 1Z residue 96 ILE Chi-restraints excluded: chain 1Z residue 100 ASP Chi-restraints excluded: chain 1Z residue 101 VAL Chi-restraints excluded: chain 1Z residue 110 VAL Chi-restraints excluded: chain 1Z residue 117 VAL Chi-restraints excluded: chain 1Z residue 133 ILE Chi-restraints excluded: chain 1a residue 1 MET Chi-restraints excluded: chain 1a residue 3 PHE Chi-restraints excluded: chain 1a residue 23 THR Chi-restraints excluded: chain 1b residue 12 TRP Chi-restraints excluded: chain 1b residue 39 ASN Chi-restraints excluded: chain 1b residue 51 ASN Chi-restraints excluded: chain 1c residue 17 VAL Chi-restraints excluded: chain 1c residue 23 THR Chi-restraints excluded: chain 1c residue 31 LEU Chi-restraints excluded: chain 1d residue 37 LEU Chi-restraints excluded: chain 1d residue 53 VAL Chi-restraints excluded: chain 1d residue 54 VAL Chi-restraints excluded: chain 1e residue 5 VAL Chi-restraints excluded: chain 1e residue 60 ASP Chi-restraints excluded: chain 1e residue 91 TYR Chi-restraints excluded: chain 1g residue 25 ARG Chi-restraints excluded: chain 1g residue 49 LYS Chi-restraints excluded: chain 1g residue 96 LEU Chi-restraints excluded: chain 1g residue 105 LEU Chi-restraints excluded: chain 1g residue 122 GLU Chi-restraints excluded: chain 1h residue 31 LEU Chi-restraints excluded: chain 1h residue 47 ILE Chi-restraints excluded: chain 1h residue 107 GLU Chi-restraints excluded: chain 1i residue 3 TYR Chi-restraints excluded: chain 1i residue 39 VAL Chi-restraints excluded: chain 1i residue 97 VAL Chi-restraints excluded: chain 1i residue 116 ILE Chi-restraints excluded: chain 1j residue 24 GLN Chi-restraints excluded: chain 1k residue 15 LEU Chi-restraints excluded: chain 1k residue 30 THR Chi-restraints excluded: chain 1k residue 42 ASP Chi-restraints excluded: chain 1k residue 72 TRP Chi-restraints excluded: chain 1k residue 86 TYR Chi-restraints excluded: chain 1l residue 16 THR Chi-restraints excluded: chain 1l residue 33 ASP Chi-restraints excluded: chain 1l residue 100 THR Chi-restraints excluded: chain 1l residue 128 VAL Chi-restraints excluded: chain 1l residue 136 ASN Chi-restraints excluded: chain 1l residue 138 LEU Chi-restraints excluded: chain 1l residue 149 GLU Chi-restraints excluded: chain 1m residue 54 ASN Chi-restraints excluded: chain 1m residue 58 VAL Chi-restraints excluded: chain 1m residue 75 ILE Chi-restraints excluded: chain 1m residue 87 LEU Chi-restraints excluded: chain 1n residue 23 LEU Chi-restraints excluded: chain 1n residue 56 MET Chi-restraints excluded: chain 1n residue 57 VAL Chi-restraints excluded: chain 1n residue 68 GLU Chi-restraints excluded: chain 1n residue 69 GLU Chi-restraints excluded: chain 1n residue 80 ILE Chi-restraints excluded: chain 1n residue 116 ASP Chi-restraints excluded: chain 1n residue 137 LYS Chi-restraints excluded: chain 1o residue 39 VAL Chi-restraints excluded: chain 1o residue 41 THR Chi-restraints excluded: chain 1o residue 95 VAL Chi-restraints excluded: chain 1p residue 32 LEU Chi-restraints excluded: chain 1p residue 46 LEU Chi-restraints excluded: chain 1p residue 62 TYR Chi-restraints excluded: chain 1p residue 63 TYR Chi-restraints excluded: chain 1p residue 70 VAL Chi-restraints excluded: chain 1p residue 112 CYS Chi-restraints excluded: chain 1p residue 126 LYS Chi-restraints excluded: chain 1p residue 142 TYR Chi-restraints excluded: chain 1p residue 143 SER Chi-restraints excluded: chain 1p residue 155 LEU Chi-restraints excluded: chain 1p residue 162 MET Chi-restraints excluded: chain 1q residue 8 ARG Chi-restraints excluded: chain 1q residue 24 LEU Chi-restraints excluded: chain 1q residue 35 VAL Chi-restraints excluded: chain 1q residue 37 THR Chi-restraints excluded: chain 1q residue 42 ASP Chi-restraints excluded: chain 1q residue 66 THR Chi-restraints excluded: chain 1q residue 72 ASP Chi-restraints excluded: chain 1q residue 110 TRP Chi-restraints excluded: chain 1q residue 138 VAL Chi-restraints excluded: chain 1q residue 144 TYR Chi-restraints excluded: chain 1r residue 40 LEU Chi-restraints excluded: chain 1r residue 42 VAL Chi-restraints excluded: chain 1r residue 57 ASP Chi-restraints excluded: chain 1r residue 70 SER Chi-restraints excluded: chain 1r residue 105 LEU Chi-restraints excluded: chain 1s residue 60 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 801 random chunks: chunk 260 optimal weight: 0.8980 chunk 697 optimal weight: 4.9990 chunk 153 optimal weight: 7.9990 chunk 454 optimal weight: 2.9990 chunk 191 optimal weight: 2.9990 chunk 774 optimal weight: 2.9990 chunk 643 optimal weight: 3.9990 chunk 358 optimal weight: 0.0870 chunk 64 optimal weight: 4.9990 chunk 256 optimal weight: 0.6980 chunk 406 optimal weight: 0.0670 overall best weight: 0.9498 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1A 80 GLN ** 1D 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1D 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1E 121 GLN ** 1F 83 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1G 401 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1G 546 GLN ** 1G 549 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1H 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1L 109 HIS 1L 159 HIS ** 1L 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1M 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1N 186 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1N 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1N 347 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1P 67 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1Q 6 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1S 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1V 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1Z 24 ASN ** 1a 46 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1e 26 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1i 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1l 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1m 49 GLN ** 1o 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1o 109 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1p 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1p 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1q 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1q 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1s 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1s 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7730 moved from start: 0.2524 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 68798 Z= 0.204 Angle : 0.726 15.842 93180 Z= 0.342 Chirality : 0.043 0.319 10151 Planarity : 0.005 0.114 11722 Dihedral : 8.797 175.251 9730 Min Nonbonded Distance : 1.983 Molprobity Statistics. All-atom Clashscore : 22.50 Ramachandran Plot: Outliers : 0.20 % Allowed : 6.47 % Favored : 93.34 % Rotamer: Outliers : 6.06 % Allowed : 34.43 % Favored : 59.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.42 % Cis-general : 0.00 % Twisted Proline : 0.20 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.47 (0.10), residues: 8135 helix: 0.34 (0.08), residues: 4173 sheet: -1.79 (0.28), residues: 328 loop : -0.85 (0.11), residues: 3634 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.001 TRP1V 96 HIS 0.011 0.001 HIS1U 35 PHE 0.028 0.001 PHE1C 141 TYR 0.028 0.001 TYR1P 236 ARG 0.021 0.000 ARG1W 64 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16270 Ramachandran restraints generated. 8135 Oldfield, 0 Emsley, 8135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16270 Ramachandran restraints generated. 8135 Oldfield, 0 Emsley, 8135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1735 residues out of total 7179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 435 poor density : 1300 time to evaluate : 6.144 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1B 34 ASP cc_start: 0.8413 (t0) cc_final: 0.7945 (t0) REVERT: 1B 50 PHE cc_start: 0.6569 (OUTLIER) cc_final: 0.6076 (m-80) REVERT: 1B 69 MET cc_start: 0.6511 (pp-130) cc_final: 0.5213 (pp-130) REVERT: 1B 77 ARG cc_start: 0.5586 (OUTLIER) cc_final: 0.5071 (tmm-80) REVERT: 1B 82 GLN cc_start: 0.8989 (OUTLIER) cc_final: 0.8688 (tp-100) REVERT: 1B 131 SER cc_start: 0.8922 (OUTLIER) cc_final: 0.8563 (m) REVERT: 1B 143 ASP cc_start: 0.7961 (OUTLIER) cc_final: 0.7549 (t0) REVERT: 1C 39 GLN cc_start: 0.8065 (pm20) cc_final: 0.7607 (pm20) REVERT: 1D 66 MET cc_start: 0.7060 (ppp) cc_final: 0.6789 (ppp) REVERT: 1D 77 ASP cc_start: 0.7804 (t0) cc_final: 0.6293 (t0) REVERT: 1D 93 TYR cc_start: 0.7193 (m-80) cc_final: 0.6681 (m-80) REVERT: 1D 102 TYR cc_start: 0.8072 (m-80) cc_final: 0.7757 (m-80) REVERT: 1D 113 CYS cc_start: 0.8003 (OUTLIER) cc_final: 0.6858 (t) REVERT: 1D 152 MET cc_start: 0.2094 (OUTLIER) cc_final: 0.1369 (tpt) REVERT: 1D 207 LEU cc_start: 0.8680 (OUTLIER) cc_final: 0.8218 (tm) REVERT: 1D 253 TYR cc_start: 0.9023 (m-80) cc_final: 0.8611 (m-80) REVERT: 1D 298 LEU cc_start: 0.9450 (OUTLIER) cc_final: 0.9239 (mm) REVERT: 1D 299 CYS cc_start: 0.8682 (m) cc_final: 0.8230 (m) REVERT: 1D 342 MET cc_start: 0.7616 (tpt) cc_final: 0.6955 (tpp) REVERT: 1D 387 TYR cc_start: 0.6804 (t80) cc_final: 0.6406 (t80) REVERT: 1E 81 TYR cc_start: 0.7853 (m-10) cc_final: 0.7480 (m-80) REVERT: 1E 109 MET cc_start: 0.8293 (OUTLIER) cc_final: 0.7878 (ptm) REVERT: 1F 55 TRP cc_start: 0.8620 (t-100) cc_final: 0.7947 (t60) REVERT: 1F 249 ARG cc_start: 0.5832 (tpm170) cc_final: 0.5346 (tpm170) REVERT: 1F 272 MET cc_start: 0.5025 (OUTLIER) cc_final: 0.4568 (tmm) REVERT: 1F 317 MET cc_start: 0.7057 (mmm) cc_final: 0.6551 (mmm) REVERT: 1F 359 CYS cc_start: 0.8094 (OUTLIER) cc_final: 0.7622 (p) REVERT: 1F 413 TRP cc_start: 0.7857 (m-10) cc_final: 0.7517 (m-10) REVERT: 1G 123 PHE cc_start: 0.7576 (OUTLIER) cc_final: 0.5922 (p90) REVERT: 1G 150 MET cc_start: 0.8337 (mmm) cc_final: 0.7835 (tpp) REVERT: 1G 460 ARG cc_start: 0.8370 (mmm-85) cc_final: 0.8046 (mtm110) REVERT: 1G 490 MET cc_start: 0.6872 (ttt) cc_final: 0.6633 (ttt) REVERT: 1G 629 ASN cc_start: 0.8115 (OUTLIER) cc_final: 0.7908 (t0) REVERT: 1H 26 LYS cc_start: 0.5860 (OUTLIER) cc_final: 0.5630 (ttmm) REVERT: 1H 34 ARG cc_start: 0.6968 (OUTLIER) cc_final: 0.6112 (tpp80) REVERT: 1H 143 GLU cc_start: 0.8087 (tt0) cc_final: 0.7879 (tt0) REVERT: 1H 310 MET cc_start: 0.7710 (tmt) cc_final: 0.7256 (tmt) REVERT: 1J 70 TYR cc_start: 0.7150 (t80) cc_final: 0.6902 (t80) REVERT: 1J 101 PHE cc_start: 0.8298 (OUTLIER) cc_final: 0.7867 (m-80) REVERT: 1J 103 MET cc_start: 0.7752 (tmm) cc_final: 0.7209 (tmm) REVERT: 1K 6 MET cc_start: 0.6964 (mmt) cc_final: 0.6642 (mmt) REVERT: 1L 7 LEU cc_start: 0.9033 (OUTLIER) cc_final: 0.8695 (tm) REVERT: 1L 65 ASN cc_start: 0.8679 (OUTLIER) cc_final: 0.8169 (p0) REVERT: 1L 390 TYR cc_start: 0.7376 (m-10) cc_final: 0.7044 (m-10) REVERT: 1L 499 MET cc_start: 0.6772 (tmt) cc_final: 0.6226 (tmt) REVERT: 1L 514 LYS cc_start: 0.7115 (OUTLIER) cc_final: 0.6872 (tttt) REVERT: 1L 544 MET cc_start: 0.8260 (tmm) cc_final: 0.7956 (tmm) REVERT: 1L 571 MET cc_start: 0.7674 (tpp) cc_final: 0.7415 (tpp) REVERT: 1M 195 MET cc_start: 0.9118 (OUTLIER) cc_final: 0.8751 (ttt) REVERT: 1M 244 MET cc_start: 0.8098 (OUTLIER) cc_final: 0.7296 (mpp) REVERT: 1M 294 MET cc_start: 0.8844 (mmm) cc_final: 0.8611 (mmm) REVERT: 1N 59 TYR cc_start: 0.8146 (t80) cc_final: 0.7895 (t80) REVERT: 1N 181 TYR cc_start: 0.8700 (OUTLIER) cc_final: 0.8473 (m-10) REVERT: 1N 245 MET cc_start: 0.8110 (tmm) cc_final: 0.7651 (tmm) REVERT: 1N 249 LEU cc_start: 0.8702 (OUTLIER) cc_final: 0.8234 (mm) REVERT: 1N 269 GLU cc_start: 0.8240 (tp30) cc_final: 0.7784 (tp30) REVERT: 1N 278 MET cc_start: 0.8592 (tpt) cc_final: 0.8201 (tpt) REVERT: 1N 304 MET cc_start: 0.8217 (mtm) cc_final: 0.7812 (mtm) REVERT: 1N 324 LYS cc_start: 0.6253 (OUTLIER) cc_final: 0.5789 (tptp) REVERT: 1N 325 LEU cc_start: 0.8889 (tp) cc_final: 0.8568 (tp) REVERT: 1N 329 MET cc_start: 0.8413 (mmp) cc_final: 0.8186 (mmm) REVERT: 1O 204 ASN cc_start: 0.9174 (p0) cc_final: 0.8856 (p0) REVERT: 1O 207 LYS cc_start: 0.8233 (mmpt) cc_final: 0.7953 (mmpt) REVERT: 1O 208 LYS cc_start: 0.9202 (ttmm) cc_final: 0.8593 (pttm) REVERT: 1O 248 TRP cc_start: 0.8263 (OUTLIER) cc_final: 0.6851 (m-90) REVERT: 1P 19 ILE cc_start: 0.8791 (mp) cc_final: 0.8434 (pt) REVERT: 1P 83 LYS cc_start: 0.8923 (tppt) cc_final: 0.8706 (pttm) REVERT: 1P 119 GLN cc_start: 0.9104 (tm-30) cc_final: 0.8782 (pt0) REVERT: 1P 182 PHE cc_start: 0.8466 (m-10) cc_final: 0.8114 (m-80) REVERT: 1P 281 ARG cc_start: 0.7967 (OUTLIER) cc_final: 0.7585 (ptp-170) REVERT: 1Q 10 LEU cc_start: 0.3099 (OUTLIER) cc_final: 0.1689 (tp) REVERT: 1Q 38 PHE cc_start: 0.7798 (p90) cc_final: 0.7557 (p90) REVERT: 1Q 50 ASN cc_start: 0.7856 (t0) cc_final: 0.7562 (t0) REVERT: 1Q 56 LYS cc_start: 0.8985 (mtpp) cc_final: 0.8718 (tttm) REVERT: 1R 30 ASP cc_start: 0.7798 (t0) cc_final: 0.7453 (t0) REVERT: 1S 19 ARG cc_start: 0.7256 (mtm110) cc_final: 0.6928 (mtm110) REVERT: 1S 33 ARG cc_start: 0.7032 (ttm-80) cc_final: 0.6763 (ttm110) REVERT: 1S 37 GLU cc_start: 0.7532 (mt-10) cc_final: 0.7172 (mp0) REVERT: 1S 72 GLN cc_start: 0.7717 (mm-40) cc_final: 0.7156 (mp10) REVERT: 1S 73 GLU cc_start: 0.6784 (mp0) cc_final: 0.6340 (mp0) REVERT: 1T 20 LYS cc_start: 0.8815 (tptt) cc_final: 0.8565 (tppt) REVERT: 1V 44 ARG cc_start: 0.9095 (ttt180) cc_final: 0.8805 (ttm170) REVERT: 1W 23 ARG cc_start: 0.8308 (mpp-170) cc_final: 0.7599 (tpm170) REVERT: 1W 34 GLU cc_start: 0.8931 (OUTLIER) cc_final: 0.8700 (pm20) REVERT: 1W 65 GLU cc_start: 0.8037 (pp20) cc_final: 0.7417 (pp20) REVERT: 1Y 91 ILE cc_start: 0.8364 (OUTLIER) cc_final: 0.8102 (pp) REVERT: 1Z 94 GLU cc_start: 0.8567 (OUTLIER) cc_final: 0.7053 (tp30) REVERT: 1c 24 SER cc_start: 0.8854 (m) cc_final: 0.8561 (t) REVERT: 1c 29 ILE cc_start: 0.9439 (mp) cc_final: 0.9204 (mm) REVERT: 1d 27 THR cc_start: 0.8893 (p) cc_final: 0.8506 (p) REVERT: 1d 41 SER cc_start: 0.8770 (OUTLIER) cc_final: 0.8290 (p) REVERT: 1d 90 MET cc_start: 0.8564 (tmm) cc_final: 0.8299 (tmm) REVERT: 1d 104 LYS cc_start: 0.8251 (mmtt) cc_final: 0.7786 (tttm) REVERT: 1d 116 PHE cc_start: 0.6849 (t80) cc_final: 0.6412 (t80) REVERT: 1e 36 GLU cc_start: 0.8680 (tt0) cc_final: 0.8079 (tt0) REVERT: 1e 67 LEU cc_start: 0.9173 (mm) cc_final: 0.8763 (mm) REVERT: 1g 33 GLU cc_start: 0.7175 (tp30) cc_final: 0.6805 (tp30) REVERT: 1g 54 ASP cc_start: 0.7038 (m-30) cc_final: 0.6765 (m-30) REVERT: 1g 58 MET cc_start: 0.8116 (tmm) cc_final: 0.7761 (tmm) REVERT: 1g 101 GLU cc_start: 0.8435 (pm20) cc_final: 0.7947 (pt0) REVERT: 1g 122 GLU cc_start: 0.7279 (OUTLIER) cc_final: 0.6741 (mm-30) REVERT: 1h 107 GLU cc_start: 0.8650 (OUTLIER) cc_final: 0.8288 (tm-30) REVERT: 1i 3 TYR cc_start: 0.6961 (OUTLIER) cc_final: 0.5854 (t80) REVERT: 1j 23 ILE cc_start: 0.9025 (OUTLIER) cc_final: 0.8804 (mm) REVERT: 1k 15 LEU cc_start: 0.6345 (OUTLIER) cc_final: 0.6094 (tm) REVERT: 1l 18 GLU cc_start: 0.8778 (mp0) cc_final: 0.8502 (mp0) REVERT: 1l 136 ASN cc_start: 0.9031 (OUTLIER) cc_final: 0.8555 (p0) REVERT: 1n 38 TYR cc_start: 0.8642 (t80) cc_final: 0.8429 (t80) REVERT: 1o 27 ASP cc_start: 0.8245 (p0) cc_final: 0.7630 (t0) REVERT: 1o 38 MET cc_start: 0.7399 (mmm) cc_final: 0.6900 (mmm) REVERT: 1o 71 ASP cc_start: 0.8310 (m-30) cc_final: 0.8040 (t0) REVERT: 1p 143 SER cc_start: 0.8686 (OUTLIER) cc_final: 0.8170 (p) REVERT: 1q 24 LEU cc_start: 0.9242 (OUTLIER) cc_final: 0.8968 (tp) REVERT: 1q 53 LYS cc_start: 0.8778 (tmtt) cc_final: 0.8406 (tptp) REVERT: 1q 59 HIS cc_start: 0.7806 (p90) cc_final: 0.7179 (p90) REVERT: 1q 96 ASP cc_start: 0.8256 (t70) cc_final: 0.7952 (t70) REVERT: 1q 144 TYR cc_start: 0.6993 (OUTLIER) cc_final: 0.5207 (m-10) REVERT: 1r 18 ASP cc_start: 0.8346 (t0) cc_final: 0.8065 (t0) REVERT: 1s 62 ARG cc_start: 0.6692 (mmp-170) cc_final: 0.6465 (mmp-170) REVERT: 1s 70 ARG cc_start: 0.5439 (OUTLIER) cc_final: 0.4729 (ptp90) outliers start: 435 outliers final: 289 residues processed: 1604 average time/residue: 0.6328 time to fit residues: 1734.5773 Evaluate side-chains 1533 residues out of total 7179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 331 poor density : 1202 time to evaluate : 6.058 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 16 LEU Chi-restraints excluded: chain 1A residue 64 LEU Chi-restraints excluded: chain 1A residue 113 TRP Chi-restraints excluded: chain 1B residue 29 VAL Chi-restraints excluded: chain 1B residue 30 VAL Chi-restraints excluded: chain 1B residue 50 PHE Chi-restraints excluded: chain 1B residue 59 MET Chi-restraints excluded: chain 1B residue 77 ARG Chi-restraints excluded: chain 1B residue 82 GLN Chi-restraints excluded: chain 1B residue 96 MET Chi-restraints excluded: chain 1B residue 113 VAL Chi-restraints excluded: chain 1B residue 131 SER Chi-restraints excluded: chain 1B residue 132 VAL Chi-restraints excluded: chain 1B residue 143 ASP Chi-restraints excluded: chain 1B residue 156 LEU Chi-restraints excluded: chain 1C residue 7 THR Chi-restraints excluded: chain 1C residue 44 CYS Chi-restraints excluded: chain 1C residue 45 PHE Chi-restraints excluded: chain 1C residue 57 VAL Chi-restraints excluded: chain 1C residue 66 ASP Chi-restraints excluded: chain 1C residue 85 THR Chi-restraints excluded: chain 1C residue 93 VAL Chi-restraints excluded: chain 1C residue 94 TYR Chi-restraints excluded: chain 1C residue 105 ILE Chi-restraints excluded: chain 1C residue 109 THR Chi-restraints excluded: chain 1C residue 120 SER Chi-restraints excluded: chain 1C residue 165 ASP Chi-restraints excluded: chain 1C residue 172 VAL Chi-restraints excluded: chain 1D residue 42 THR Chi-restraints excluded: chain 1D residue 68 LEU Chi-restraints excluded: chain 1D residue 73 VAL Chi-restraints excluded: chain 1D residue 113 CYS Chi-restraints excluded: chain 1D residue 145 THR Chi-restraints excluded: chain 1D residue 152 MET Chi-restraints excluded: chain 1D residue 175 GLU Chi-restraints excluded: chain 1D residue 207 LEU Chi-restraints excluded: chain 1D residue 246 THR Chi-restraints excluded: chain 1D residue 298 LEU Chi-restraints excluded: chain 1D residue 316 ASN Chi-restraints excluded: chain 1D residue 404 LYS Chi-restraints excluded: chain 1D residue 410 MET Chi-restraints excluded: chain 1E residue 8 VAL Chi-restraints excluded: chain 1E residue 16 ASN Chi-restraints excluded: chain 1E residue 57 GLN Chi-restraints excluded: chain 1E residue 68 LYS Chi-restraints excluded: chain 1E residue 95 VAL Chi-restraints excluded: chain 1E residue 109 MET Chi-restraints excluded: chain 1E residue 117 LEU Chi-restraints excluded: chain 1E residue 128 VAL Chi-restraints excluded: chain 1E residue 132 THR Chi-restraints excluded: chain 1E residue 164 LEU Chi-restraints excluded: chain 1F residue 28 ARG Chi-restraints excluded: chain 1F residue 118 LEU Chi-restraints excluded: chain 1F residue 123 LEU Chi-restraints excluded: chain 1F residue 136 ILE Chi-restraints excluded: chain 1F residue 175 VAL Chi-restraints excluded: chain 1F residue 212 ASP Chi-restraints excluded: chain 1F residue 266 CYS Chi-restraints excluded: chain 1F residue 272 MET Chi-restraints excluded: chain 1F residue 273 SER Chi-restraints excluded: chain 1F residue 306 LEU Chi-restraints excluded: chain 1F residue 312 CYS Chi-restraints excluded: chain 1F residue 327 THR Chi-restraints excluded: chain 1F residue 359 CYS Chi-restraints excluded: chain 1F residue 388 GLU Chi-restraints excluded: chain 1F residue 399 ILE Chi-restraints excluded: chain 1F residue 416 GLN Chi-restraints excluded: chain 1F residue 430 MET Chi-restraints excluded: chain 1G residue 46 LEU Chi-restraints excluded: chain 1G residue 57 VAL Chi-restraints excluded: chain 1G residue 65 VAL Chi-restraints excluded: chain 1G residue 69 CYS Chi-restraints excluded: chain 1G residue 73 VAL Chi-restraints excluded: chain 1G residue 123 PHE Chi-restraints excluded: chain 1G residue 142 ILE Chi-restraints excluded: chain 1G residue 174 THR Chi-restraints excluded: chain 1G residue 175 THR Chi-restraints excluded: chain 1G residue 185 THR Chi-restraints excluded: chain 1G residue 187 ILE Chi-restraints excluded: chain 1G residue 195 LEU Chi-restraints excluded: chain 1G residue 199 ILE Chi-restraints excluded: chain 1G residue 231 MET Chi-restraints excluded: chain 1G residue 247 VAL Chi-restraints excluded: chain 1G residue 251 LEU Chi-restraints excluded: chain 1G residue 315 VAL Chi-restraints excluded: chain 1G residue 324 ASP Chi-restraints excluded: chain 1G residue 331 LEU Chi-restraints excluded: chain 1G residue 341 ASP Chi-restraints excluded: chain 1G residue 366 THR Chi-restraints excluded: chain 1G residue 379 LEU Chi-restraints excluded: chain 1G residue 382 THR Chi-restraints excluded: chain 1G residue 400 LEU Chi-restraints excluded: chain 1G residue 420 ASP Chi-restraints excluded: chain 1G residue 548 HIS Chi-restraints excluded: chain 1G residue 579 ARG Chi-restraints excluded: chain 1G residue 587 VAL Chi-restraints excluded: chain 1G residue 614 ASP Chi-restraints excluded: chain 1G residue 617 ASP Chi-restraints excluded: chain 1G residue 629 ASN Chi-restraints excluded: chain 1G residue 667 THR Chi-restraints excluded: chain 1H residue 26 LYS Chi-restraints excluded: chain 1H residue 27 VAL Chi-restraints excluded: chain 1H residue 34 ARG Chi-restraints excluded: chain 1H residue 103 LEU Chi-restraints excluded: chain 1H residue 105 MET Chi-restraints excluded: chain 1H residue 113 VAL Chi-restraints excluded: chain 1H residue 266 LEU Chi-restraints excluded: chain 1H residue 304 HIS Chi-restraints excluded: chain 1I residue 40 TYR Chi-restraints excluded: chain 1I residue 47 THR Chi-restraints excluded: chain 1I residue 64 GLU Chi-restraints excluded: chain 1I residue 67 LEU Chi-restraints excluded: chain 1I residue 86 VAL Chi-restraints excluded: chain 1I residue 141 THR Chi-restraints excluded: chain 1J residue 31 LEU Chi-restraints excluded: chain 1J residue 33 LEU Chi-restraints excluded: chain 1J residue 78 MET Chi-restraints excluded: chain 1J residue 101 PHE Chi-restraints excluded: chain 1J residue 117 PHE Chi-restraints excluded: chain 1J residue 160 SER Chi-restraints excluded: chain 1J residue 169 MET Chi-restraints excluded: chain 1K residue 26 LEU Chi-restraints excluded: chain 1K residue 32 CYS Chi-restraints excluded: chain 1K residue 59 MET Chi-restraints excluded: chain 1K residue 62 ILE Chi-restraints excluded: chain 1L residue 7 LEU Chi-restraints excluded: chain 1L residue 37 LYS Chi-restraints excluded: chain 1L residue 49 VAL Chi-restraints excluded: chain 1L residue 53 MET Chi-restraints excluded: chain 1L residue 65 ASN Chi-restraints excluded: chain 1L residue 66 TRP Chi-restraints excluded: chain 1L residue 136 ASN Chi-restraints excluded: chain 1L residue 206 ASN Chi-restraints excluded: chain 1L residue 276 MET Chi-restraints excluded: chain 1L residue 339 LEU Chi-restraints excluded: chain 1L residue 431 PHE Chi-restraints excluded: chain 1L residue 494 THR Chi-restraints excluded: chain 1L residue 502 LEU Chi-restraints excluded: chain 1L residue 509 TYR Chi-restraints excluded: chain 1L residue 514 LYS Chi-restraints excluded: chain 1L residue 526 LEU Chi-restraints excluded: chain 1L residue 562 LEU Chi-restraints excluded: chain 1L residue 589 LEU Chi-restraints excluded: chain 1M residue 23 ILE Chi-restraints excluded: chain 1M residue 39 LEU Chi-restraints excluded: chain 1M residue 98 MET Chi-restraints excluded: chain 1M residue 111 THR Chi-restraints excluded: chain 1M residue 115 LEU Chi-restraints excluded: chain 1M residue 195 MET Chi-restraints excluded: chain 1M residue 204 MET Chi-restraints excluded: chain 1M residue 230 VAL Chi-restraints excluded: chain 1M residue 244 MET Chi-restraints excluded: chain 1M residue 255 ASN Chi-restraints excluded: chain 1M residue 301 ILE Chi-restraints excluded: chain 1M residue 305 THR Chi-restraints excluded: chain 1M residue 446 LEU Chi-restraints excluded: chain 1M residue 455 LEU Chi-restraints excluded: chain 1N residue 9 LEU Chi-restraints excluded: chain 1N residue 85 THR Chi-restraints excluded: chain 1N residue 131 LEU Chi-restraints excluded: chain 1N residue 167 TRP Chi-restraints excluded: chain 1N residue 173 THR Chi-restraints excluded: chain 1N residue 181 TYR Chi-restraints excluded: chain 1N residue 203 LEU Chi-restraints excluded: chain 1N residue 216 PHE Chi-restraints excluded: chain 1N residue 249 LEU Chi-restraints excluded: chain 1N residue 276 ILE Chi-restraints excluded: chain 1N residue 281 LEU Chi-restraints excluded: chain 1N residue 288 LEU Chi-restraints excluded: chain 1N residue 321 LYS Chi-restraints excluded: chain 1N residue 324 LYS Chi-restraints excluded: chain 1N residue 328 THR Chi-restraints excluded: chain 1N residue 336 VAL Chi-restraints excluded: chain 1O residue 14 THR Chi-restraints excluded: chain 1O residue 24 VAL Chi-restraints excluded: chain 1O residue 48 LEU Chi-restraints excluded: chain 1O residue 69 LEU Chi-restraints excluded: chain 1O residue 128 ILE Chi-restraints excluded: chain 1O residue 135 LEU Chi-restraints excluded: chain 1O residue 164 LEU Chi-restraints excluded: chain 1O residue 172 VAL Chi-restraints excluded: chain 1O residue 176 VAL Chi-restraints excluded: chain 1O residue 194 ILE Chi-restraints excluded: chain 1O residue 195 THR Chi-restraints excluded: chain 1O residue 211 LEU Chi-restraints excluded: chain 1O residue 227 GLU Chi-restraints excluded: chain 1O residue 241 LEU Chi-restraints excluded: chain 1O residue 248 TRP Chi-restraints excluded: chain 1O residue 270 LEU Chi-restraints excluded: chain 1O residue 317 ILE Chi-restraints excluded: chain 1P residue 2 HIS Chi-restraints excluded: chain 1P residue 27 THR Chi-restraints excluded: chain 1P residue 50 ARG Chi-restraints excluded: chain 1P residue 62 MET Chi-restraints excluded: chain 1P residue 130 ILE Chi-restraints excluded: chain 1P residue 178 PHE Chi-restraints excluded: chain 1P residue 194 ILE Chi-restraints excluded: chain 1P residue 236 TYR Chi-restraints excluded: chain 1P residue 280 THR Chi-restraints excluded: chain 1P residue 281 ARG Chi-restraints excluded: chain 1P residue 305 ILE Chi-restraints excluded: chain 1P residue 340 VAL Chi-restraints excluded: chain 1P residue 342 ILE Chi-restraints excluded: chain 1Q residue 10 LEU Chi-restraints excluded: chain 1Q residue 22 LEU Chi-restraints excluded: chain 1Q residue 32 THR Chi-restraints excluded: chain 1Q residue 39 VAL Chi-restraints excluded: chain 1Q residue 91 ASP Chi-restraints excluded: chain 1Q residue 93 VAL Chi-restraints excluded: chain 1Q residue 128 THR Chi-restraints excluded: chain 1R residue 12 THR Chi-restraints excluded: chain 1R residue 27 ARG Chi-restraints excluded: chain 1R residue 51 GLU Chi-restraints excluded: chain 1R residue 56 VAL Chi-restraints excluded: chain 1S residue 18 ILE Chi-restraints excluded: chain 1S residue 20 ILE Chi-restraints excluded: chain 1S residue 67 ARG Chi-restraints excluded: chain 1T residue 88 GLU Chi-restraints excluded: chain 1U residue 7 THR Chi-restraints excluded: chain 1U residue 26 ASP Chi-restraints excluded: chain 1U residue 30 LEU Chi-restraints excluded: chain 1U residue 48 VAL Chi-restraints excluded: chain 1V residue 48 GLU Chi-restraints excluded: chain 1V residue 89 LEU Chi-restraints excluded: chain 1V residue 103 VAL Chi-restraints excluded: chain 1W residue 34 GLU Chi-restraints excluded: chain 1W residue 40 TYR Chi-restraints excluded: chain 1W residue 45 ASN Chi-restraints excluded: chain 1W residue 72 HIS Chi-restraints excluded: chain 1W residue 80 ASP Chi-restraints excluded: chain 1W residue 84 ILE Chi-restraints excluded: chain 1W residue 94 ILE Chi-restraints excluded: chain 1X residue 35 CYS Chi-restraints excluded: chain 1X residue 36 ASP Chi-restraints excluded: chain 1X residue 61 LEU Chi-restraints excluded: chain 1X residue 91 SER Chi-restraints excluded: chain 1X residue 95 LEU Chi-restraints excluded: chain 1X residue 156 ASP Chi-restraints excluded: chain 1Y residue 15 THR Chi-restraints excluded: chain 1Y residue 33 LEU Chi-restraints excluded: chain 1Y residue 71 LEU Chi-restraints excluded: chain 1Y residue 91 ILE Chi-restraints excluded: chain 1Z residue 34 SER Chi-restraints excluded: chain 1Z residue 42 THR Chi-restraints excluded: chain 1Z residue 71 LEU Chi-restraints excluded: chain 1Z residue 94 GLU Chi-restraints excluded: chain 1Z residue 100 ASP Chi-restraints excluded: chain 1Z residue 101 VAL Chi-restraints excluded: chain 1Z residue 110 VAL Chi-restraints excluded: chain 1Z residue 117 VAL Chi-restraints excluded: chain 1Z residue 133 ILE Chi-restraints excluded: chain 1a residue 1 MET Chi-restraints excluded: chain 1a residue 23 THR Chi-restraints excluded: chain 1a residue 26 ILE Chi-restraints excluded: chain 1a residue 66 LEU Chi-restraints excluded: chain 1b residue 51 ASN Chi-restraints excluded: chain 1c residue 23 THR Chi-restraints excluded: chain 1c residue 31 LEU Chi-restraints excluded: chain 1d residue 37 LEU Chi-restraints excluded: chain 1d residue 41 SER Chi-restraints excluded: chain 1d residue 53 VAL Chi-restraints excluded: chain 1d residue 54 VAL Chi-restraints excluded: chain 1e residue 5 VAL Chi-restraints excluded: chain 1e residue 11 LEU Chi-restraints excluded: chain 1e residue 60 ASP Chi-restraints excluded: chain 1e residue 91 TYR Chi-restraints excluded: chain 1f residue 4 LEU Chi-restraints excluded: chain 1g residue 25 ARG Chi-restraints excluded: chain 1g residue 49 LYS Chi-restraints excluded: chain 1g residue 96 LEU Chi-restraints excluded: chain 1g residue 105 LEU Chi-restraints excluded: chain 1g residue 122 GLU Chi-restraints excluded: chain 1h residue 31 LEU Chi-restraints excluded: chain 1h residue 47 ILE Chi-restraints excluded: chain 1h residue 107 GLU Chi-restraints excluded: chain 1i residue 3 TYR Chi-restraints excluded: chain 1i residue 39 VAL Chi-restraints excluded: chain 1i residue 97 VAL Chi-restraints excluded: chain 1i residue 116 ILE Chi-restraints excluded: chain 1j residue 23 ILE Chi-restraints excluded: chain 1j residue 24 GLN Chi-restraints excluded: chain 1k residue 15 LEU Chi-restraints excluded: chain 1k residue 42 ASP Chi-restraints excluded: chain 1k residue 72 TRP Chi-restraints excluded: chain 1k residue 86 TYR Chi-restraints excluded: chain 1l residue 16 THR Chi-restraints excluded: chain 1l residue 100 THR Chi-restraints excluded: chain 1l residue 128 VAL Chi-restraints excluded: chain 1l residue 136 ASN Chi-restraints excluded: chain 1l residue 138 LEU Chi-restraints excluded: chain 1l residue 149 GLU Chi-restraints excluded: chain 1l residue 158 ILE Chi-restraints excluded: chain 1m residue 54 ASN Chi-restraints excluded: chain 1m residue 75 ILE Chi-restraints excluded: chain 1m residue 87 LEU Chi-restraints excluded: chain 1n residue 23 LEU Chi-restraints excluded: chain 1n residue 52 ASN Chi-restraints excluded: chain 1n residue 56 MET Chi-restraints excluded: chain 1n residue 57 VAL Chi-restraints excluded: chain 1n residue 80 ILE Chi-restraints excluded: chain 1n residue 116 ASP Chi-restraints excluded: chain 1n residue 137 LYS Chi-restraints excluded: chain 1o residue 39 VAL Chi-restraints excluded: chain 1o residue 41 THR Chi-restraints excluded: chain 1o residue 95 VAL Chi-restraints excluded: chain 1p residue 32 LEU Chi-restraints excluded: chain 1p residue 62 TYR Chi-restraints excluded: chain 1p residue 63 TYR Chi-restraints excluded: chain 1p residue 70 VAL Chi-restraints excluded: chain 1p residue 112 CYS Chi-restraints excluded: chain 1p residue 126 LYS Chi-restraints excluded: chain 1p residue 142 TYR Chi-restraints excluded: chain 1p residue 143 SER Chi-restraints excluded: chain 1p residue 155 LEU Chi-restraints excluded: chain 1p residue 162 MET Chi-restraints excluded: chain 1q residue 11 LEU Chi-restraints excluded: chain 1q residue 24 LEU Chi-restraints excluded: chain 1q residue 35 VAL Chi-restraints excluded: chain 1q residue 37 THR Chi-restraints excluded: chain 1q residue 42 ASP Chi-restraints excluded: chain 1q residue 66 THR Chi-restraints excluded: chain 1q residue 72 ASP Chi-restraints excluded: chain 1q residue 110 TRP Chi-restraints excluded: chain 1q residue 138 VAL Chi-restraints excluded: chain 1q residue 144 TYR Chi-restraints excluded: chain 1r residue 9 LEU Chi-restraints excluded: chain 1r residue 40 LEU Chi-restraints excluded: chain 1r residue 42 VAL Chi-restraints excluded: chain 1r residue 57 ASP Chi-restraints excluded: chain 1r residue 105 LEU Chi-restraints excluded: chain 1s residue 70 ARG Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 801 random chunks: chunk 747 optimal weight: 9.9990 chunk 87 optimal weight: 9.9990 chunk 441 optimal weight: 9.9990 chunk 565 optimal weight: 5.9990 chunk 438 optimal weight: 9.9990 chunk 652 optimal weight: 3.9990 chunk 432 optimal weight: 1.9990 chunk 772 optimal weight: 10.0000 chunk 483 optimal weight: 6.9990 chunk 470 optimal weight: 9.9990 chunk 356 optimal weight: 6.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 1D 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1D 114 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1D 149 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1D 266 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1F 83 ASN ** 1F 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 150 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1F 361 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1G 549 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1H 284 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1H 287 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 1L 59 GLN ** 1L 175 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1L 323 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1L 506 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1M 44 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1M 144 ASN ** 1M 251 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1M 415 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1N 36 ASN 1N 186 HIS ** 1N 221 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1S 61 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1U 35 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1V 85 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1W 70 ASN ** 1X 76 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1i 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 1j 58 GLN ** 1l 136 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 1m 49 GLN ** 1o 3 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1p 122 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1p 158 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1q 13 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1q 54 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1q 69 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1q 112 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1s 40 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 1s 44 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7852 moved from start: 0.2915 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.122 68798 Z= 0.381 Angle : 0.794 13.585 93180 Z= 0.386 Chirality : 0.047 0.379 10151 Planarity : 0.006 0.119 11722 Dihedral : 9.043 178.106 9730 Min Nonbonded Distance : 1.950 Molprobity Statistics. All-atom Clashscore : 27.44 Ramachandran Plot: Outliers : 0.18 % Allowed : 7.42 % Favored : 92.39 % Rotamer: Outliers : 6.95 % Allowed : 33.77 % Favored : 59.28 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.42 % Cis-general : 0.00 % Twisted Proline : 0.20 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.61 (0.10), residues: 8135 helix: 0.22 (0.08), residues: 4170 sheet: -1.75 (0.27), residues: 342 loop : -0.93 (0.11), residues: 3623 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.033 0.002 TRP1V 96 HIS 0.009 0.001 HIS1D 79 PHE 0.024 0.002 PHE1L 287 TYR 0.028 0.002 TYR1j 53 ARG 0.012 0.001 ARG1I 8 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 16270 Ramachandran restraints generated. 8135 Oldfield, 0 Emsley, 8135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 16270 Ramachandran restraints generated. 8135 Oldfield, 0 Emsley, 8135 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1695 residues out of total 7179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 499 poor density : 1196 time to evaluate : 6.130 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 1B 48 MET cc_start: 0.7218 (tpt) cc_final: 0.6785 (tpt) REVERT: 1B 50 PHE cc_start: 0.7110 (OUTLIER) cc_final: 0.6481 (m-80) REVERT: 1B 69 MET cc_start: 0.6794 (pp-130) cc_final: 0.5538 (pp-130) REVERT: 1B 82 GLN cc_start: 0.9062 (OUTLIER) cc_final: 0.8622 (tp-100) REVERT: 1B 143 ASP cc_start: 0.8051 (OUTLIER) cc_final: 0.7695 (t0) REVERT: 1D 63 ARG cc_start: 0.8482 (OUTLIER) cc_final: 0.8061 (tpt-90) REVERT: 1D 66 MET cc_start: 0.6820 (ppp) cc_final: 0.6555 (ppp) REVERT: 1D 77 ASP cc_start: 0.7991 (t0) cc_final: 0.7599 (t0) REVERT: 1D 89 LYS cc_start: 0.8795 (OUTLIER) cc_final: 0.8125 (tptt) REVERT: 1D 93 TYR cc_start: 0.7622 (m-80) cc_final: 0.6991 (m-80) REVERT: 1D 113 CYS cc_start: 0.8251 (OUTLIER) cc_final: 0.7280 (t) REVERT: 1D 207 LEU cc_start: 0.8743 (OUTLIER) cc_final: 0.8252 (tm) REVERT: 1D 253 TYR cc_start: 0.9071 (m-80) cc_final: 0.8755 (m-80) REVERT: 1D 387 TYR cc_start: 0.7048 (t80) cc_final: 0.6328 (t80) REVERT: 1E 81 TYR cc_start: 0.7996 (m-10) cc_final: 0.7679 (m-80) REVERT: 1E 109 MET cc_start: 0.8133 (ptm) cc_final: 0.7703 (ptm) REVERT: 1F 55 TRP cc_start: 0.8654 (t-100) cc_final: 0.7955 (t60) REVERT: 1F 249 ARG cc_start: 0.6033 (tpm170) cc_final: 0.5451 (tpm170) REVERT: 1F 272 MET cc_start: 0.4585 (OUTLIER) cc_final: 0.4102 (tmm) REVERT: 1F 317 MET cc_start: 0.7335 (mmm) cc_final: 0.6902 (mmm) REVERT: 1F 359 CYS cc_start: 0.8118 (OUTLIER) cc_final: 0.7626 (p) REVERT: 1F 413 TRP cc_start: 0.7847 (m-10) cc_final: 0.7519 (m-10) REVERT: 1G 19 MET cc_start: 0.7382 (OUTLIER) cc_final: 0.6374 (pp-130) REVERT: 1G 54 MET cc_start: 0.6613 (tpt) cc_final: 0.6394 (tpt) REVERT: 1G 123 PHE cc_start: 0.8029 (OUTLIER) cc_final: 0.6040 (p90) REVERT: 1G 130 PHE cc_start: 0.8211 (OUTLIER) cc_final: 0.7877 (t80) REVERT: 1G 150 MET cc_start: 0.8270 (mmm) cc_final: 0.7628 (mmm) REVERT: 1G 460 ARG cc_start: 0.8368 (mmm-85) cc_final: 0.8119 (mtp-110) REVERT: 1G 490 MET cc_start: 0.6846 (ttt) cc_final: 0.6522 (ttt) REVERT: 1G 579 ARG cc_start: 0.7929 (OUTLIER) cc_final: 0.6964 (tmm-80) REVERT: 1H 26 LYS cc_start: 0.5922 (OUTLIER) cc_final: 0.5662 (ttmm) REVERT: 1H 271 LEU cc_start: 0.6348 (OUTLIER) cc_final: 0.6117 (mt) REVERT: 1H 280 PHE cc_start: 0.5241 (OUTLIER) cc_final: 0.4941 (t80) REVERT: 1H 310 MET cc_start: 0.7685 (tmt) cc_final: 0.7270 (tmt) REVERT: 1I 7 MET cc_start: 0.6637 (ppp) cc_final: 0.6330 (ppp) REVERT: 1I 136 ASN cc_start: 0.8907 (t0) cc_final: 0.8640 (t0) REVERT: 1J 99 MET cc_start: 0.9083 (tmm) cc_final: 0.8744 (tmm) REVERT: 1J 101 PHE cc_start: 0.8340 (OUTLIER) cc_final: 0.7820 (m-80) REVERT: 1J 103 MET cc_start: 0.7778 (tmm) cc_final: 0.7243 (tmm) REVERT: 1L 7 LEU cc_start: 0.9178 (OUTLIER) cc_final: 0.8841 (tm) REVERT: 1L 42 TYR cc_start: 0.7758 (m-10) cc_final: 0.7340 (m-80) REVERT: 1L 65 ASN cc_start: 0.8786 (OUTLIER) cc_final: 0.8282 (p0) REVERT: 1L 136 ASN cc_start: 0.8753 (OUTLIER) cc_final: 0.8344 (p0) REVERT: 1L 390 TYR cc_start: 0.7663 (m-10) cc_final: 0.7235 (m-10) REVERT: 1L 499 MET cc_start: 0.6937 (tmt) cc_final: 0.6389 (tmt) REVERT: 1L 544 MET cc_start: 0.8331 (tmm) cc_final: 0.7979 (tmm) REVERT: 1L 571 MET cc_start: 0.7920 (tpp) cc_final: 0.7661 (tpp) REVERT: 1M 244 MET cc_start: 0.8393 (mpp) cc_final: 0.7419 (mpp) REVERT: 1N 181 TYR cc_start: 0.8858 (OUTLIER) cc_final: 0.8545 (m-10) REVERT: 1N 245 MET cc_start: 0.8183 (tmm) cc_final: 0.7544 (tmm) REVERT: 1N 249 LEU cc_start: 0.8760 (OUTLIER) cc_final: 0.8203 (mm) REVERT: 1N 293 TYR cc_start: 0.8286 (m-10) cc_final: 0.8066 (m-10) REVERT: 1N 304 MET cc_start: 0.8376 (mtm) cc_final: 0.8132 (mtm) REVERT: 1O 204 ASN cc_start: 0.9221 (p0) cc_final: 0.8940 (p0) REVERT: 1O 207 LYS cc_start: 0.8217 (mmpt) cc_final: 0.8012 (mmpt) REVERT: 1O 208 LYS cc_start: 0.9223 (ttmm) cc_final: 0.8538 (pttm) REVERT: 1O 248 TRP cc_start: 0.8300 (OUTLIER) cc_final: 0.7101 (m-90) REVERT: 1O 302 ARG cc_start: 0.8366 (OUTLIER) cc_final: 0.7589 (mpp80) REVERT: 1P 57 MET cc_start: 0.8513 (OUTLIER) cc_final: 0.8289 (mmt) REVERT: 1P 83 LYS cc_start: 0.9053 (tppt) cc_final: 0.8766 (pttm) REVERT: 1P 119 GLN cc_start: 0.9147 (tm-30) cc_final: 0.8839 (tm-30) REVERT: 1P 306 GLN cc_start: 0.8924 (pp30) cc_final: 0.8720 (pp30) REVERT: 1Q 50 ASN cc_start: 0.7821 (t0) cc_final: 0.7539 (t0) REVERT: 1R 30 ASP cc_start: 0.7824 (t0) cc_final: 0.7481 (t0) REVERT: 1S 72 GLN cc_start: 0.7856 (mm-40) cc_final: 0.7486 (mp10) REVERT: 1T 20 LYS cc_start: 0.8861 (tptt) cc_final: 0.8562 (tppt) REVERT: 1V 44 ARG cc_start: 0.9073 (ttt180) cc_final: 0.8768 (ttm170) REVERT: 1W 23 ARG cc_start: 0.8353 (mpp-170) cc_final: 0.7662 (tpm170) REVERT: 1W 65 GLU cc_start: 0.8043 (pp20) cc_final: 0.7610 (pp20) REVERT: 1X 16 GLU cc_start: 0.7240 (OUTLIER) cc_final: 0.6960 (mm-30) REVERT: 1X 68 ASP cc_start: 0.9021 (t0) cc_final: 0.8504 (m-30) REVERT: 1Y 91 ILE cc_start: 0.8488 (OUTLIER) cc_final: 0.8264 (pp) REVERT: 1Z 94 GLU cc_start: 0.8745 (OUTLIER) cc_final: 0.7064 (tp30) REVERT: 1Z 120 MET cc_start: 0.8516 (ttp) cc_final: 0.8067 (ttp) REVERT: 1b 12 TRP cc_start: 0.8497 (OUTLIER) cc_final: 0.7797 (t60) REVERT: 1d 41 SER cc_start: 0.8946 (OUTLIER) cc_final: 0.8486 (p) REVERT: 1d 90 MET cc_start: 0.8646 (tmm) cc_final: 0.8423 (tmm) REVERT: 1d 116 PHE cc_start: 0.7103 (t80) cc_final: 0.6714 (t80) REVERT: 1e 36 GLU cc_start: 0.8744 (tt0) cc_final: 0.8465 (tt0) REVERT: 1e 67 LEU cc_start: 0.9296 (OUTLIER) cc_final: 0.8802 (mm) REVERT: 1g 25 ARG cc_start: 0.7624 (OUTLIER) cc_final: 0.6873 (tpm170) REVERT: 1g 101 GLU cc_start: 0.8461 (OUTLIER) cc_final: 0.7969 (pt0) REVERT: 1h 107 GLU cc_start: 0.8783 (OUTLIER) cc_final: 0.8387 (tm-30) REVERT: 1j 24 GLN cc_start: 0.8603 (OUTLIER) cc_final: 0.7778 (mp10) REVERT: 1k 15 LEU cc_start: 0.6853 (OUTLIER) cc_final: 0.6570 (tm) REVERT: 1l 18 GLU cc_start: 0.8799 (mp0) cc_final: 0.8505 (mp0) REVERT: 1l 136 ASN cc_start: 0.9057 (OUTLIER) cc_final: 0.8611 (p0) REVERT: 1o 38 MET cc_start: 0.7456 (mmm) cc_final: 0.6944 (mmm) REVERT: 1o 71 ASP cc_start: 0.8502 (m-30) cc_final: 0.8285 (t0) REVERT: 1p 143 SER cc_start: 0.8548 (OUTLIER) cc_final: 0.8077 (p) REVERT: 1q 8 ARG cc_start: 0.8708 (OUTLIER) cc_final: 0.8359 (tmt90) REVERT: 1q 24 LEU cc_start: 0.9335 (OUTLIER) cc_final: 0.9049 (tp) REVERT: 1q 59 HIS cc_start: 0.7928 (p90) cc_final: 0.7426 (p90) REVERT: 1q 71 ARG cc_start: 0.7715 (OUTLIER) cc_final: 0.7452 (tmm-80) REVERT: 1q 96 ASP cc_start: 0.8333 (t70) cc_final: 0.7955 (t70) REVERT: 1q 144 TYR cc_start: 0.7194 (OUTLIER) cc_final: 0.5374 (m-10) REVERT: 1r 18 ASP cc_start: 0.8455 (t0) cc_final: 0.8144 (t0) REVERT: 1r 104 GLU cc_start: 0.8335 (tp30) cc_final: 0.7989 (tm-30) REVERT: 1r 111 TYR cc_start: 0.8575 (m-80) cc_final: 0.8362 (m-80) outliers start: 499 outliers final: 351 residues processed: 1550 average time/residue: 0.6238 time to fit residues: 1649.7176 Evaluate side-chains 1544 residues out of total 7179 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 393 poor density : 1151 time to evaluate : 6.029 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1A residue 16 LEU Chi-restraints excluded: chain 1A residue 64 LEU Chi-restraints excluded: chain 1A residue 69 ILE Chi-restraints excluded: chain 1A residue 113 TRP Chi-restraints excluded: chain 1B residue 29 VAL Chi-restraints excluded: chain 1B residue 30 VAL Chi-restraints excluded: chain 1B residue 39 TRP Chi-restraints excluded: chain 1B residue 50 PHE Chi-restraints excluded: chain 1B residue 59 MET Chi-restraints excluded: chain 1B residue 60 MET Chi-restraints excluded: chain 1B residue 74 VAL Chi-restraints excluded: chain 1B residue 77 ARG Chi-restraints excluded: chain 1B residue 82 GLN Chi-restraints excluded: chain 1B residue 96 MET Chi-restraints excluded: chain 1B residue 113 VAL Chi-restraints excluded: chain 1B residue 132 VAL Chi-restraints excluded: chain 1B residue 143 ASP Chi-restraints excluded: chain 1B residue 156 LEU Chi-restraints excluded: chain 1C residue 7 THR Chi-restraints excluded: chain 1C residue 45 PHE Chi-restraints excluded: chain 1C residue 57 VAL Chi-restraints excluded: chain 1C residue 61 LEU Chi-restraints excluded: chain 1C residue 62 THR Chi-restraints excluded: chain 1C residue 66 ASP Chi-restraints excluded: chain 1C residue 74 SER Chi-restraints excluded: chain 1C residue 85 THR Chi-restraints excluded: chain 1C residue 93 VAL Chi-restraints excluded: chain 1C residue 94 TYR Chi-restraints excluded: chain 1C residue 105 ILE Chi-restraints excluded: chain 1C residue 109 THR Chi-restraints excluded: chain 1C residue 117 ILE Chi-restraints excluded: chain 1C residue 120 SER Chi-restraints excluded: chain 1C residue 131 GLU Chi-restraints excluded: chain 1C residue 140 VAL Chi-restraints excluded: chain 1C residue 165 ASP Chi-restraints excluded: chain 1C residue 172 VAL Chi-restraints excluded: chain 1D residue 42 THR Chi-restraints excluded: chain 1D residue 63 ARG Chi-restraints excluded: chain 1D residue 65 VAL Chi-restraints excluded: chain 1D residue 68 LEU Chi-restraints excluded: chain 1D residue 73 VAL Chi-restraints excluded: chain 1D residue 89 LYS Chi-restraints excluded: chain 1D residue 113 CYS Chi-restraints excluded: chain 1D residue 145 THR Chi-restraints excluded: chain 1D residue 175 GLU Chi-restraints excluded: chain 1D residue 188 ARG Chi-restraints excluded: chain 1D residue 207 LEU Chi-restraints excluded: chain 1D residue 246 THR Chi-restraints excluded: chain 1D residue 316 ASN Chi-restraints excluded: chain 1D residue 404 LYS Chi-restraints excluded: chain 1D residue 410 MET Chi-restraints excluded: chain 1E residue 8 VAL Chi-restraints excluded: chain 1E residue 16 ASN Chi-restraints excluded: chain 1E residue 57 GLN Chi-restraints excluded: chain 1E residue 91 ASN Chi-restraints excluded: chain 1E residue 95 VAL Chi-restraints excluded: chain 1E residue 117 LEU Chi-restraints excluded: chain 1E residue 128 VAL Chi-restraints excluded: chain 1E residue 132 THR Chi-restraints excluded: chain 1E residue 153 MET Chi-restraints excluded: chain 1E residue 164 LEU Chi-restraints excluded: chain 1E residue 169 ILE Chi-restraints excluded: chain 1F residue 28 ARG Chi-restraints excluded: chain 1F residue 54 ASP Chi-restraints excluded: chain 1F residue 118 LEU Chi-restraints excluded: chain 1F residue 123 LEU Chi-restraints excluded: chain 1F residue 136 ILE Chi-restraints excluded: chain 1F residue 175 VAL Chi-restraints excluded: chain 1F residue 212 ASP Chi-restraints excluded: chain 1F residue 241 TRP Chi-restraints excluded: chain 1F residue 266 CYS Chi-restraints excluded: chain 1F residue 272 MET Chi-restraints excluded: chain 1F residue 273 SER Chi-restraints excluded: chain 1F residue 306 LEU Chi-restraints excluded: chain 1F residue 307 ILE Chi-restraints excluded: chain 1F residue 312 CYS Chi-restraints excluded: chain 1F residue 327 THR Chi-restraints excluded: chain 1F residue 359 CYS Chi-restraints excluded: chain 1F residue 388 GLU Chi-restraints excluded: chain 1F residue 399 ILE Chi-restraints excluded: chain 1F residue 416 GLN Chi-restraints excluded: chain 1F residue 419 ILE Chi-restraints excluded: chain 1F residue 430 MET Chi-restraints excluded: chain 1G residue 13 VAL Chi-restraints excluded: chain 1G residue 19 MET Chi-restraints excluded: chain 1G residue 24 THR Chi-restraints excluded: chain 1G residue 46 LEU Chi-restraints excluded: chain 1G residue 57 VAL Chi-restraints excluded: chain 1G residue 65 VAL Chi-restraints excluded: chain 1G residue 69 CYS Chi-restraints excluded: chain 1G residue 73 VAL Chi-restraints excluded: chain 1G residue 93 VAL Chi-restraints excluded: chain 1G residue 120 SER Chi-restraints excluded: chain 1G residue 123 PHE Chi-restraints excluded: chain 1G residue 130 PHE Chi-restraints excluded: chain 1G residue 142 ILE Chi-restraints excluded: chain 1G residue 175 THR Chi-restraints excluded: chain 1G residue 185 THR Chi-restraints excluded: chain 1G residue 187 ILE Chi-restraints excluded: chain 1G residue 190 MET Chi-restraints excluded: chain 1G residue 195 LEU Chi-restraints excluded: chain 1G residue 199 ILE Chi-restraints excluded: chain 1G residue 227 SER Chi-restraints excluded: chain 1G residue 231 MET Chi-restraints excluded: chain 1G residue 247 VAL Chi-restraints excluded: chain 1G residue 251 LEU Chi-restraints excluded: chain 1G residue 263 ILE Chi-restraints excluded: chain 1G residue 292 THR Chi-restraints excluded: chain 1G residue 315 VAL Chi-restraints excluded: chain 1G residue 324 ASP Chi-restraints excluded: chain 1G residue 331 LEU Chi-restraints excluded: chain 1G residue 341 ASP Chi-restraints excluded: chain 1G residue 366 THR Chi-restraints excluded: chain 1G residue 378 LEU Chi-restraints excluded: chain 1G residue 379 LEU Chi-restraints excluded: chain 1G residue 382 THR Chi-restraints excluded: chain 1G residue 400 LEU Chi-restraints excluded: chain 1G residue 420 ASP Chi-restraints excluded: chain 1G residue 579 ARG Chi-restraints excluded: chain 1G residue 587 VAL Chi-restraints excluded: chain 1G residue 592 LEU Chi-restraints excluded: chain 1G residue 604 SER Chi-restraints excluded: chain 1G residue 650 LYS Chi-restraints excluded: chain 1G residue 667 THR Chi-restraints excluded: chain 1H residue 26 LYS Chi-restraints excluded: chain 1H residue 27 VAL Chi-restraints excluded: chain 1H residue 103 LEU Chi-restraints excluded: chain 1H residue 113 VAL Chi-restraints excluded: chain 1H residue 165 LEU Chi-restraints excluded: chain 1H residue 166 ILE Chi-restraints excluded: chain 1H residue 224 PHE Chi-restraints excluded: chain 1H residue 271 LEU Chi-restraints excluded: chain 1H residue 280 PHE Chi-restraints excluded: chain 1H residue 292 SER Chi-restraints excluded: chain 1H residue 304 HIS Chi-restraints excluded: chain 1I residue 40 TYR Chi-restraints excluded: chain 1I residue 43 ARG Chi-restraints excluded: chain 1I residue 47 THR Chi-restraints excluded: chain 1I residue 67 LEU Chi-restraints excluded: chain 1I residue 86 VAL Chi-restraints excluded: chain 1I residue 132 VAL Chi-restraints excluded: chain 1I residue 141 THR Chi-restraints excluded: chain 1I residue 165 ILE Chi-restraints excluded: chain 1J residue 31 LEU Chi-restraints excluded: chain 1J residue 78 MET Chi-restraints excluded: chain 1J residue 101 PHE Chi-restraints excluded: chain 1J residue 104 VAL Chi-restraints excluded: chain 1J residue 130 THR Chi-restraints excluded: chain 1J residue 151 THR Chi-restraints excluded: chain 1J residue 160 SER Chi-restraints excluded: chain 1J residue 169 MET Chi-restraints excluded: chain 1K residue 32 CYS Chi-restraints excluded: chain 1K residue 34 GLU Chi-restraints excluded: chain 1K residue 62 ILE Chi-restraints excluded: chain 1K residue 76 SER Chi-restraints excluded: chain 1K residue 77 LEU Chi-restraints excluded: chain 1L residue 7 LEU Chi-restraints excluded: chain 1L residue 37 LYS Chi-restraints excluded: chain 1L residue 49 VAL Chi-restraints excluded: chain 1L residue 53 MET Chi-restraints excluded: chain 1L residue 62 ILE Chi-restraints excluded: chain 1L residue 65 ASN Chi-restraints excluded: chain 1L residue 66 TRP Chi-restraints excluded: chain 1L residue 92 VAL Chi-restraints excluded: chain 1L residue 136 ASN Chi-restraints excluded: chain 1L residue 150 MET Chi-restraints excluded: chain 1L residue 241 THR Chi-restraints excluded: chain 1L residue 251 THR Chi-restraints excluded: chain 1L residue 276 MET Chi-restraints excluded: chain 1L residue 366 MET Chi-restraints excluded: chain 1L residue 378 LEU Chi-restraints excluded: chain 1L residue 431 PHE Chi-restraints excluded: chain 1L residue 441 VAL Chi-restraints excluded: chain 1L residue 476 THR Chi-restraints excluded: chain 1L residue 494 THR Chi-restraints excluded: chain 1L residue 525 MET Chi-restraints excluded: chain 1L residue 526 LEU Chi-restraints excluded: chain 1L residue 589 LEU Chi-restraints excluded: chain 1M residue 23 ILE Chi-restraints excluded: chain 1M residue 39 LEU Chi-restraints excluded: chain 1M residue 85 SER Chi-restraints excluded: chain 1M residue 108 MET Chi-restraints excluded: chain 1M residue 111 THR Chi-restraints excluded: chain 1M residue 225 ILE Chi-restraints excluded: chain 1M residue 230 VAL Chi-restraints excluded: chain 1M residue 255 ASN Chi-restraints excluded: chain 1M residue 273 SER Chi-restraints excluded: chain 1M residue 301 ILE Chi-restraints excluded: chain 1M residue 305 THR Chi-restraints excluded: chain 1M residue 313 THR Chi-restraints excluded: chain 1M residue 350 THR Chi-restraints excluded: chain 1M residue 446 LEU Chi-restraints excluded: chain 1M residue 455 LEU Chi-restraints excluded: chain 1N residue 9 LEU Chi-restraints excluded: chain 1N residue 85 THR Chi-restraints excluded: chain 1N residue 131 LEU Chi-restraints excluded: chain 1N residue 159 MET Chi-restraints excluded: chain 1N residue 167 TRP Chi-restraints excluded: chain 1N residue 173 THR Chi-restraints excluded: chain 1N residue 181 TYR Chi-restraints excluded: chain 1N residue 213 LEU Chi-restraints excluded: chain 1N residue 216 PHE Chi-restraints excluded: chain 1N residue 237 MET Chi-restraints excluded: chain 1N residue 249 LEU Chi-restraints excluded: chain 1N residue 276 ILE Chi-restraints excluded: chain 1N residue 281 LEU Chi-restraints excluded: chain 1N residue 319 HIS Chi-restraints excluded: chain 1N residue 321 LYS Chi-restraints excluded: chain 1N residue 328 THR Chi-restraints excluded: chain 1N residue 336 VAL Chi-restraints excluded: chain 1N residue 346 LEU Chi-restraints excluded: chain 1O residue 14 THR Chi-restraints excluded: chain 1O residue 24 VAL Chi-restraints excluded: chain 1O residue 48 LEU Chi-restraints excluded: chain 1O residue 69 LEU Chi-restraints excluded: chain 1O residue 128 ILE Chi-restraints excluded: chain 1O residue 135 LEU Chi-restraints excluded: chain 1O residue 164 LEU Chi-restraints excluded: chain 1O residue 172 VAL Chi-restraints excluded: chain 1O residue 194 ILE Chi-restraints excluded: chain 1O residue 195 THR Chi-restraints excluded: chain 1O residue 211 LEU Chi-restraints excluded: chain 1O residue 227 GLU Chi-restraints excluded: chain 1O residue 241 LEU Chi-restraints excluded: chain 1O residue 248 TRP Chi-restraints excluded: chain 1O residue 269 VAL Chi-restraints excluded: chain 1O residue 270 LEU Chi-restraints excluded: chain 1O residue 302 ARG Chi-restraints excluded: chain 1O residue 317 ILE Chi-restraints excluded: chain 1P residue 27 THR Chi-restraints excluded: chain 1P residue 57 MET Chi-restraints excluded: chain 1P residue 97 ARG Chi-restraints excluded: chain 1P residue 130 ILE Chi-restraints excluded: chain 1P residue 178 PHE Chi-restraints excluded: chain 1P residue 194 ILE Chi-restraints excluded: chain 1P residue 210 VAL Chi-restraints excluded: chain 1P residue 236 TYR Chi-restraints excluded: chain 1P residue 280 THR Chi-restraints excluded: chain 1P residue 323 THR Chi-restraints excluded: chain 1P residue 340 VAL Chi-restraints excluded: chain 1P residue 342 ILE Chi-restraints excluded: chain 1Q residue 22 LEU Chi-restraints excluded: chain 1Q residue 32 THR Chi-restraints excluded: chain 1Q residue 39 VAL Chi-restraints excluded: chain 1Q residue 85 THR Chi-restraints excluded: chain 1Q residue 91 ASP Chi-restraints excluded: chain 1Q residue 93 VAL Chi-restraints excluded: chain 1Q residue 128 THR Chi-restraints excluded: chain 1R residue 12 THR Chi-restraints excluded: chain 1R residue 27 ARG Chi-restraints excluded: chain 1R residue 41 ILE Chi-restraints excluded: chain 1R residue 51 GLU Chi-restraints excluded: chain 1S residue 18 ILE Chi-restraints excluded: chain 1S residue 20 ILE Chi-restraints excluded: chain 1S residue 52 ILE Chi-restraints excluded: chain 1S residue 67 ARG Chi-restraints excluded: chain 1T residue 19 LEU Chi-restraints excluded: chain 1T residue 88 GLU Chi-restraints excluded: chain 1U residue 7 THR Chi-restraints excluded: chain 1U residue 26 ASP Chi-restraints excluded: chain 1U residue 30 LEU Chi-restraints excluded: chain 1U residue 33 ASN Chi-restraints excluded: chain 1U residue 48 VAL Chi-restraints excluded: chain 1V residue 7 THR Chi-restraints excluded: chain 1V residue 15 VAL Chi-restraints excluded: chain 1V residue 20 HIS Chi-restraints excluded: chain 1V residue 37 ILE Chi-restraints excluded: chain 1V residue 48 GLU Chi-restraints excluded: chain 1V residue 89 LEU Chi-restraints excluded: chain 1V residue 103 VAL Chi-restraints excluded: chain 1W residue 40 TYR Chi-restraints excluded: chain 1W residue 45 ASN Chi-restraints excluded: chain 1W residue 57 LYS Chi-restraints excluded: chain 1W residue 78 VAL Chi-restraints excluded: chain 1W residue 80 ASP Chi-restraints excluded: chain 1W residue 84 ILE Chi-restraints excluded: chain 1W residue 94 ILE Chi-restraints excluded: chain 1X residue 16 GLU Chi-restraints excluded: chain 1X residue 35 CYS Chi-restraints excluded: chain 1X residue 36 ASP Chi-restraints excluded: chain 1X residue 61 LEU Chi-restraints excluded: chain 1X residue 91 SER Chi-restraints excluded: chain 1X residue 93 LEU Chi-restraints excluded: chain 1X residue 95 LEU Chi-restraints excluded: chain 1X residue 156 ASP Chi-restraints excluded: chain 1Y residue 15 THR Chi-restraints excluded: chain 1Y residue 33 LEU Chi-restraints excluded: chain 1Y residue 71 LEU Chi-restraints excluded: chain 1Y residue 91 ILE Chi-restraints excluded: chain 1Z residue 34 SER Chi-restraints excluded: chain 1Z residue 42 THR Chi-restraints excluded: chain 1Z residue 71 LEU Chi-restraints excluded: chain 1Z residue 94 GLU Chi-restraints excluded: chain 1Z residue 96 ILE Chi-restraints excluded: chain 1Z residue 98 MET Chi-restraints excluded: chain 1Z residue 101 VAL Chi-restraints excluded: chain 1Z residue 117 VAL Chi-restraints excluded: chain 1Z residue 133 ILE Chi-restraints excluded: chain 1a residue 1 MET Chi-restraints excluded: chain 1a residue 23 THR Chi-restraints excluded: chain 1b residue 12 TRP Chi-restraints excluded: chain 1b residue 29 ILE Chi-restraints excluded: chain 1b residue 39 ASN Chi-restraints excluded: chain 1b residue 44 ILE Chi-restraints excluded: chain 1b residue 51 ASN Chi-restraints excluded: chain 1c residue 17 VAL Chi-restraints excluded: chain 1c residue 23 THR Chi-restraints excluded: chain 1c residue 31 LEU Chi-restraints excluded: chain 1d residue 37 LEU Chi-restraints excluded: chain 1d residue 41 SER Chi-restraints excluded: chain 1d residue 53 VAL Chi-restraints excluded: chain 1d residue 54 VAL Chi-restraints excluded: chain 1e residue 5 VAL Chi-restraints excluded: chain 1e residue 11 LEU Chi-restraints excluded: chain 1e residue 60 ASP Chi-restraints excluded: chain 1e residue 67 LEU Chi-restraints excluded: chain 1e residue 91 TYR Chi-restraints excluded: chain 1e residue 92 THR Chi-restraints excluded: chain 1f residue 43 LEU Chi-restraints excluded: chain 1g residue 25 ARG Chi-restraints excluded: chain 1g residue 49 LYS Chi-restraints excluded: chain 1g residue 96 LEU Chi-restraints excluded: chain 1g residue 101 GLU Chi-restraints excluded: chain 1g residue 122 GLU Chi-restraints excluded: chain 1h residue 31 LEU Chi-restraints excluded: chain 1h residue 47 ILE Chi-restraints excluded: chain 1h residue 107 GLU Chi-restraints excluded: chain 1i residue 39 VAL Chi-restraints excluded: chain 1i residue 76 ILE Chi-restraints excluded: chain 1i residue 97 VAL Chi-restraints excluded: chain 1i residue 100 LYS Chi-restraints excluded: chain 1i residue 116 ILE Chi-restraints excluded: chain 1j residue 24 GLN Chi-restraints excluded: chain 1j residue 61 ASP Chi-restraints excluded: chain 1k residue 15 LEU Chi-restraints excluded: chain 1k residue 30 THR Chi-restraints excluded: chain 1k residue 40 LEU Chi-restraints excluded: chain 1k residue 42 ASP Chi-restraints excluded: chain 1k residue 72 TRP Chi-restraints excluded: chain 1k residue 86 TYR Chi-restraints excluded: chain 1l residue 16 THR Chi-restraints excluded: chain 1l residue 33 ASP Chi-restraints excluded: chain 1l residue 77 ILE Chi-restraints excluded: chain 1l residue 100 THR Chi-restraints excluded: chain 1l residue 128 VAL Chi-restraints excluded: chain 1l residue 136 ASN Chi-restraints excluded: chain 1l residue 138 LEU Chi-restraints excluded: chain 1l residue 149 GLU Chi-restraints excluded: chain 1m residue 54 ASN Chi-restraints excluded: chain 1m residue 58 VAL Chi-restraints excluded: chain 1m residue 75 ILE Chi-restraints excluded: chain 1m residue 87 LEU Chi-restraints excluded: chain 1n residue 23 LEU Chi-restraints excluded: chain 1n residue 52 ASN Chi-restraints excluded: chain 1n residue 56 MET Chi-restraints excluded: chain 1n residue 57 VAL Chi-restraints excluded: chain 1n residue 80 ILE Chi-restraints excluded: chain 1n residue 113 MET Chi-restraints excluded: chain 1n residue 116 ASP Chi-restraints excluded: chain 1n residue 137 LYS Chi-restraints excluded: chain 1o residue 39 VAL Chi-restraints excluded: chain 1o residue 41 THR Chi-restraints excluded: chain 1o residue 63 ILE Chi-restraints excluded: chain 1o residue 95 VAL Chi-restraints excluded: chain 1p residue 32 LEU Chi-restraints excluded: chain 1p residue 46 LEU Chi-restraints excluded: chain 1p residue 63 TYR Chi-restraints excluded: chain 1p residue 70 VAL Chi-restraints excluded: chain 1p residue 112 CYS Chi-restraints excluded: chain 1p residue 126 LYS Chi-restraints excluded: chain 1p residue 142 TYR Chi-restraints excluded: chain 1p residue 143 SER Chi-restraints excluded: chain 1p residue 155 LEU Chi-restraints excluded: chain 1p residue 162 MET Chi-restraints excluded: chain 1q residue 8 ARG Chi-restraints excluded: chain 1q residue 24 LEU Chi-restraints excluded: chain 1q residue 35 VAL Chi-restraints excluded: chain 1q residue 37 THR Chi-restraints excluded: chain 1q residue 42 ASP Chi-restraints excluded: chain 1q residue 66 THR Chi-restraints excluded: chain 1q residue 71 ARG Chi-restraints excluded: chain 1q residue 72 ASP Chi-restraints excluded: chain 1q residue 110 TRP Chi-restraints excluded: chain 1q residue 138 VAL Chi-restraints excluded: chain 1q residue 144 TYR Chi-restraints excluded: chain 1r residue 9 LEU Chi-restraints excluded: chain 1r residue 39 LYS Chi-restraints excluded: chain 1r residue 40 LEU Chi-restraints excluded: chain 1r residue 42 VAL Chi-restraints excluded: chain 1r residue 57 ASP Chi-restraints excluded: chain 1r residue 70 SER Chi-restraints excluded: chain 1r residue 105 LEU Chi-restraints excluded: chain 1s residue 60 LYS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Traceback (most recent call last): File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/build/../modules/phenix/phenix/command_line/real_space_refine.py", line 8, in run_program(real_space_refine.Program) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/cctbx_project/iotbx/cli_parser.py", line 946, in run_program task.run() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/phenix/phenix/programs/real_space_refine.py", line 200, in run log = self.logger) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/phenix/phenix/refinement/rsr/wrappers.py", line 58, in __init__ log = log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 306, in __init__ self.caller(self.refine_xyz) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 321, in caller func() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 700, in refine_xyz self.minimization_no_ncs() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 764, in minimization_no_ncs log = self.log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 51, in __init__ gradients_method = gradients_method) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/cctbx_project/mmtbx/refinement/real_space/weight.py", line 87, in __init__ rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 368, in refine rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 235, in __init__ weight = weight) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 112, in refine states_collector = self.states_accumulator) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 174, in __init__ exception_handling_params=lbfgs_exception_handling_params) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 278, in run line_search) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 131, in run_c_plus_plus f, g = target_evaluator.compute_functional_and_gradients() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 245, in compute_functional_and_gradients compute_gradients=True) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1477, in energies_sites flags=flags, sites_cart=sites_cart, site_labels=site_labels) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1379, in pair_proxies check_bonded_distance_cutoff(sites_frac=sites_frac) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5370/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1260, in check_bonded_distance_cutoff raise RuntimeError(msg) RuntimeError: Bond distance > max_reasonable_bond_distance: 55.9853 > 50: distance: 45 - 66: 8.868 distance: 51 - 74: 5.259 distance: 56 - 80: 12.832 distance: 61 - 66: 7.620 distance: 62 - 92: 4.069 distance: 66 - 67: 4.252 distance: 67 - 68: 7.338 distance: 67 - 70: 6.298 distance: 68 - 69: 14.442 distance: 68 - 74: 7.828 distance: 70 - 71: 11.021 distance: 70 - 72: 17.479 distance: 71 - 73: 15.838 distance: 74 - 75: 5.946 distance: 75 - 76: 5.896 distance: 75 - 78: 8.912 distance: 76 - 77: 10.357 distance: 76 - 80: 14.635 distance: 78 - 79: 12.312 distance: 80 - 81: 8.381 distance: 81 - 82: 9.547 distance: 81 - 84: 11.048 distance: 82 - 83: 8.973 distance: 82 - 92: 6.375 distance: 83 - 115: 25.577 distance: 84 - 85: 9.136 distance: 85 - 86: 4.792 distance: 85 - 87: 16.847 distance: 86 - 88: 12.269 distance: 87 - 89: 7.612 distance: 88 - 90: 5.620 distance: 89 - 90: 3.561 distance: 90 - 91: 5.829 distance: 92 - 93: 16.017 distance: 93 - 94: 9.458 distance: 93 - 96: 9.495 distance: 94 - 95: 4.305 distance: 94 - 101: 17.594 distance: 95 - 123: 21.145 distance: 96 - 97: 7.534 distance: 97 - 98: 14.380 distance: 98 - 99: 15.125 distance: 98 - 100: 10.699 distance: 101 - 102: 14.446 distance: 102 - 103: 6.676 distance: 102 - 105: 24.434 distance: 103 - 104: 19.502 distance: 103 - 108: 35.376 distance: 104 - 128: 21.871 distance: 105 - 106: 3.885 distance: 105 - 107: 18.155 distance: 108 - 109: 31.247 distance: 109 - 110: 18.754 distance: 109 - 112: 23.306 distance: 110 - 111: 11.990 distance: 110 - 115: 10.942 distance: 111 - 136: 21.368 distance: 112 - 113: 37.779 distance: 112 - 114: 14.667 distance: 115 - 116: 4.063 distance: 116 - 117: 18.156 distance: 116 - 119: 11.333 distance: 117 - 118: 14.082 distance: 117 - 123: 4.439 distance: 118 - 144: 14.672 distance: 119 - 120: 13.119 distance: 120 - 121: 14.541 distance: 120 - 122: 16.994 distance: 123 - 124: 11.418 distance: 124 - 125: 6.150 distance: 124 - 127: 9.415 distance: 125 - 126: 7.087 distance: 125 - 128: 13.602 distance: 126 - 151: 7.360 distance: 128 - 129: 6.999 distance: 129 - 130: 14.609 distance: 129 - 132: 5.957 distance: 130 - 131: 15.430 distance: 130 - 136: 17.287 distance: 131 - 157: 4.121 distance: 132 - 133: 7.393 distance: 132 - 134: 6.206 distance: 133 - 135: 11.616 distance: 136 - 137: 12.742 distance: 137 - 138: 9.839 distance: 138 - 139: 5.390 distance: 138 - 144: 6.277 distance: 139 - 163: 3.308 distance: 140 - 141: 9.706 distance: 140 - 142: 5.137 distance: 141 - 143: 6.857