Starting phenix.real_space_refine on Wed Nov 22 05:36:22 2023 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fcl_28982/11_2023/8fcl_28982_updated.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fcl_28982/11_2023/8fcl_28982.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.51 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fcl_28982/11_2023/8fcl_28982.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fcl_28982/11_2023/8fcl_28982.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fcl_28982/11_2023/8fcl_28982_updated.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8fcl_28982/11_2023/8fcl_28982_updated.pdb" } resolution = 3.51 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= -0.001 sd= 0.054 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 24 5.49 5 S 189 5.16 5 C 23162 2.51 5 N 6477 2.21 5 O 7052 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 25": "NH1" <-> "NH2" Residue "A ARG 53": "NH1" <-> "NH2" Residue "A ARG 64": "NH1" <-> "NH2" Residue "A ARG 65": "NH1" <-> "NH2" Residue "A ARG 83": "NH1" <-> "NH2" Residue "A ARG 86": "NH1" <-> "NH2" Residue "A ARG 89": "NH1" <-> "NH2" Residue "A ARG 93": "NH1" <-> "NH2" Residue "A ARG 95": "NH1" <-> "NH2" Residue "A ARG 113": "NH1" <-> "NH2" Residue "A ARG 144": "NH1" <-> "NH2" Residue "A ARG 147": "NH1" <-> "NH2" Residue "A ARG 155": "NH1" <-> "NH2" Residue "A ARG 159": "NH1" <-> "NH2" Residue "A ARG 191": "NH1" <-> "NH2" Residue "A ARG 210": "NH1" <-> "NH2" Residue "A ARG 225": "NH1" <-> "NH2" Residue "A ARG 239": "NH1" <-> "NH2" Residue "A ARG 256": "NH1" <-> "NH2" Residue "A ARG 287": "NH1" <-> "NH2" Residue "A ARG 313": "NH1" <-> "NH2" Residue "A ARG 322": "NH1" <-> "NH2" Residue "A ARG 323": "NH1" <-> "NH2" Residue "A ARG 338": "NH1" <-> "NH2" Residue "A ARG 349": "NH1" <-> "NH2" Residue "A ARG 358": "NH1" <-> "NH2" Residue "A ARG 359": "NH1" <-> "NH2" Residue "A ARG 362": "NH1" <-> "NH2" Residue "A ARG 365": "NH1" <-> "NH2" Residue "A ARG 377": "NH1" <-> "NH2" Residue "A ARG 424": "NH1" <-> "NH2" Residue "A ARG 453": "NH1" <-> "NH2" Residue "A ARG 465": "NH1" <-> "NH2" Residue "A ARG 487": "NH1" <-> "NH2" Residue "A ARG 560": "NH1" <-> "NH2" Residue "A ARG 567": "NH1" <-> "NH2" Residue "A ARG 586": "NH1" <-> "NH2" Residue "A ARG 599": "NH1" <-> "NH2" Residue "A ARG 625": "NH1" <-> "NH2" Residue "A ARG 635": "NH1" <-> "NH2" Residue "A ARG 638": "NH1" <-> "NH2" Residue "A ARG 653": "NH1" <-> "NH2" Residue "A ARG 662": "NH1" <-> "NH2" Residue "A ARG 693": "NH1" <-> "NH2" Residue "A ARG 700": "NH1" <-> "NH2" Residue "A ARG 732": "NH1" <-> "NH2" Residue "A ARG 733": "NH1" <-> "NH2" Residue "A ARG 741": "NH1" <-> "NH2" Residue "A ARG 744": "NH1" <-> "NH2" Residue "A ARG 745": "NH1" <-> "NH2" Residue "A ARG 753": "NH1" <-> "NH2" Residue "B ARG 25": "NH1" <-> "NH2" Residue "B ARG 53": "NH1" <-> "NH2" Residue "B ARG 64": "NH1" <-> "NH2" Residue "B ARG 65": "NH1" <-> "NH2" Residue "B ARG 83": "NH1" <-> "NH2" Residue "B ARG 86": "NH1" <-> "NH2" Residue "B ARG 89": "NH1" <-> "NH2" Residue "B ARG 93": "NH1" <-> "NH2" Residue "B ARG 95": "NH1" <-> "NH2" Residue "B ARG 113": "NH1" <-> "NH2" Residue "B ARG 144": "NH1" <-> "NH2" Residue "B ARG 147": "NH1" <-> "NH2" Residue "B ARG 155": "NH1" <-> "NH2" Residue "B ARG 159": "NH1" <-> "NH2" Residue "B ARG 191": "NH1" <-> "NH2" Residue "B ARG 210": "NH1" <-> "NH2" Residue "B ARG 225": "NH1" <-> "NH2" Residue "B ARG 239": "NH1" <-> "NH2" Residue "B ARG 256": "NH1" <-> "NH2" Residue "B ARG 287": "NH1" <-> "NH2" Residue "B ARG 313": "NH1" <-> "NH2" Residue "B ARG 322": "NH1" <-> "NH2" Residue "B ARG 323": "NH1" <-> "NH2" Residue "B ARG 338": "NH1" <-> "NH2" Residue "B ARG 349": "NH1" <-> "NH2" Residue "B ARG 358": "NH1" <-> "NH2" Residue "B ARG 359": "NH1" <-> "NH2" Residue "B ARG 362": "NH1" <-> "NH2" Residue "B ARG 365": "NH1" <-> "NH2" Residue "B ARG 377": "NH1" <-> "NH2" Residue "B ARG 424": "NH1" <-> "NH2" Residue "B ARG 453": "NH1" <-> "NH2" Residue "B ARG 465": "NH1" <-> "NH2" Residue "B ARG 487": "NH1" <-> "NH2" Residue "B ARG 560": "NH1" <-> "NH2" Residue "B ARG 567": "NH1" <-> "NH2" Residue "B ARG 586": "NH1" <-> "NH2" Residue "B ARG 599": "NH1" <-> "NH2" Residue "B ARG 625": "NH1" <-> "NH2" Residue "B ARG 635": "NH1" <-> "NH2" Residue "B ARG 638": "NH1" <-> "NH2" Residue "B ARG 653": "NH1" <-> "NH2" Residue "B ARG 662": "NH1" <-> "NH2" Residue "B ARG 693": "NH1" <-> "NH2" Residue "B ARG 700": "NH1" <-> "NH2" Residue "B ARG 732": "NH1" <-> "NH2" Residue "B ARG 733": "NH1" <-> "NH2" Residue "B ARG 741": "NH1" <-> "NH2" Residue "B ARG 744": "NH1" <-> "NH2" Residue "B ARG 745": "NH1" <-> "NH2" Residue "B ARG 753": "NH1" <-> "NH2" Residue "C ARG 25": "NH1" <-> "NH2" Residue "C ARG 53": "NH1" <-> "NH2" Residue "C ARG 64": "NH1" <-> "NH2" Residue "C ARG 65": "NH1" <-> "NH2" Residue "C ARG 83": "NH1" <-> "NH2" Residue "C ARG 86": "NH1" <-> "NH2" Residue "C ARG 89": "NH1" <-> "NH2" Residue "C ARG 93": "NH1" <-> "NH2" Residue "C ARG 95": "NH1" <-> "NH2" Residue "C ARG 113": "NH1" <-> "NH2" Residue "C ARG 144": "NH1" <-> "NH2" Residue "C ARG 147": "NH1" <-> "NH2" Residue "C ARG 155": "NH1" <-> "NH2" Residue "C ARG 159": "NH1" <-> "NH2" Residue "C ARG 191": "NH1" <-> "NH2" Residue "C ARG 210": "NH1" <-> "NH2" Residue "C ARG 225": "NH1" <-> "NH2" Residue "C ARG 239": "NH1" <-> "NH2" Residue "C ARG 256": "NH1" <-> "NH2" Residue "C ARG 287": "NH1" <-> "NH2" Residue "C ARG 313": "NH1" <-> "NH2" Residue "C ARG 322": "NH1" <-> "NH2" Residue "C ARG 323": "NH1" <-> "NH2" Residue "C ARG 338": "NH1" <-> "NH2" Residue "C ARG 349": "NH1" <-> "NH2" Residue "C ARG 358": "NH1" <-> "NH2" Residue "C ARG 359": "NH1" <-> "NH2" Residue "C ARG 362": "NH1" <-> "NH2" Residue "C ARG 365": "NH1" <-> "NH2" Residue "C ARG 377": "NH1" <-> "NH2" Residue "C ARG 424": "NH1" <-> "NH2" Residue "C ARG 453": "NH1" <-> "NH2" Residue "C ARG 465": "NH1" <-> "NH2" Residue "C ARG 487": "NH1" <-> "NH2" Residue "C ARG 560": "NH1" <-> "NH2" Residue "C ARG 567": "NH1" <-> "NH2" Residue "C ARG 586": "NH1" <-> "NH2" Residue "C ARG 599": "NH1" <-> "NH2" Residue "C ARG 625": "NH1" <-> "NH2" Residue "C ARG 635": "NH1" <-> "NH2" Residue "C ARG 638": "NH1" <-> "NH2" Residue "C ARG 653": "NH1" <-> "NH2" Residue "C ARG 662": "NH1" <-> "NH2" Residue "C ARG 693": "NH1" <-> "NH2" Residue "C ARG 700": "NH1" <-> "NH2" Residue "C ARG 732": "NH1" <-> "NH2" Residue "C ARG 733": "NH1" <-> "NH2" Residue "C ARG 741": "NH1" <-> "NH2" Residue "C ARG 744": "NH1" <-> "NH2" Residue "C ARG 745": "NH1" <-> "NH2" Residue "C ARG 753": "NH1" <-> "NH2" Residue "D ARG 25": "NH1" <-> "NH2" Residue "D ARG 53": "NH1" <-> "NH2" Residue "D ARG 64": "NH1" <-> "NH2" Residue "D ARG 65": "NH1" <-> "NH2" Residue "D ARG 83": "NH1" <-> "NH2" Residue "D ARG 86": "NH1" <-> "NH2" Residue "D ARG 89": "NH1" <-> "NH2" Residue "D ARG 93": "NH1" <-> "NH2" Residue "D ARG 95": "NH1" <-> "NH2" Residue "D ARG 113": "NH1" <-> "NH2" Residue "D ARG 144": "NH1" <-> "NH2" Residue "D ARG 147": "NH1" <-> "NH2" Residue "D ARG 155": "NH1" <-> "NH2" Residue "D ARG 159": "NH1" <-> "NH2" Residue "D ARG 191": "NH1" <-> "NH2" Residue "D ARG 210": "NH1" <-> "NH2" Residue "D ARG 225": "NH1" <-> "NH2" Residue "D ARG 239": "NH1" <-> "NH2" Residue "D TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 256": "NH1" <-> "NH2" Residue "D ARG 287": "NH1" <-> "NH2" Residue "D ARG 313": "NH1" <-> "NH2" Residue "D ARG 322": "NH1" <-> "NH2" Residue "D ARG 323": "NH1" <-> "NH2" Residue "D ARG 338": "NH1" <-> "NH2" Residue "D ARG 349": "NH1" <-> "NH2" Residue "D ARG 358": "NH1" <-> "NH2" Residue "D ARG 359": "NH1" <-> "NH2" Residue "D ARG 362": "NH1" <-> "NH2" Residue "D ARG 365": "NH1" <-> "NH2" Residue "D ARG 377": "NH1" <-> "NH2" Residue "D ARG 424": "NH1" <-> "NH2" Residue "D ARG 453": "NH1" <-> "NH2" Residue "D ARG 465": "NH1" <-> "NH2" Residue "D ARG 487": "NH1" <-> "NH2" Residue "D ARG 560": "NH1" <-> "NH2" Residue "D ARG 567": "NH1" <-> "NH2" Residue "D ARG 586": "NH1" <-> "NH2" Residue "D ARG 599": "NH1" <-> "NH2" Residue "D ARG 625": "NH1" <-> "NH2" Residue "D ARG 635": "NH1" <-> "NH2" Residue "D ARG 638": "NH1" <-> "NH2" Residue "D ARG 653": "NH1" <-> "NH2" Residue "D ARG 662": "NH1" <-> "NH2" Residue "D ARG 693": "NH1" <-> "NH2" Residue "D ARG 700": "NH1" <-> "NH2" Residue "D ARG 732": "NH1" <-> "NH2" Residue "D ARG 733": "NH1" <-> "NH2" Residue "D ARG 741": "NH1" <-> "NH2" Residue "D ARG 744": "NH1" <-> "NH2" Residue "D ARG 745": "NH1" <-> "NH2" Residue "D ARG 753": "NH1" <-> "NH2" Residue "E ARG 25": "NH1" <-> "NH2" Residue "E ARG 53": "NH1" <-> "NH2" Residue "E ARG 64": "NH1" <-> "NH2" Residue "E ARG 65": "NH1" <-> "NH2" Residue "E ARG 83": "NH1" <-> "NH2" Residue "E ARG 86": "NH1" <-> "NH2" Residue "E ARG 89": "NH1" <-> "NH2" Residue "E ARG 93": "NH1" <-> "NH2" Residue "E ARG 95": "NH1" <-> "NH2" Residue "E ARG 113": "NH1" <-> "NH2" Residue "E ARG 144": "NH1" <-> "NH2" Residue "E ARG 147": "NH1" <-> "NH2" Residue "E ARG 155": "NH1" <-> "NH2" Residue "E ARG 159": "NH1" <-> "NH2" Residue "E ARG 191": "NH1" <-> "NH2" Residue "E ARG 210": "NH1" <-> "NH2" Residue "E ARG 225": "NH1" <-> "NH2" Residue "E ARG 239": "NH1" <-> "NH2" Residue "E TYR 244": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 256": "NH1" <-> "NH2" Residue "E ARG 287": "NH1" <-> "NH2" Residue "E ARG 313": "NH1" <-> "NH2" Residue "E ARG 322": "NH1" <-> "NH2" Residue "E ARG 323": "NH1" <-> "NH2" Residue "E ARG 338": "NH1" <-> "NH2" Residue "E ARG 349": "NH1" <-> "NH2" Residue "E ARG 358": "NH1" <-> "NH2" Residue "E ARG 359": "NH1" <-> "NH2" Residue "E ARG 362": "NH1" <-> "NH2" Residue "E ARG 365": "NH1" <-> "NH2" Residue "E ARG 377": "NH1" <-> "NH2" Residue "E ARG 424": "NH1" <-> "NH2" Residue "E ARG 453": "NH1" <-> "NH2" Residue "E ARG 465": "NH1" <-> "NH2" Residue "E ARG 487": "NH1" <-> "NH2" Residue "E ARG 560": "NH1" <-> "NH2" Residue "E ARG 567": "NH1" <-> "NH2" Residue "E ARG 586": "NH1" <-> "NH2" Residue "E ARG 599": "NH1" <-> "NH2" Residue "E ARG 625": "NH1" <-> "NH2" Residue "E ARG 635": "NH1" <-> "NH2" Residue "E ARG 638": "NH1" <-> "NH2" Residue "E ARG 653": "NH1" <-> "NH2" Residue "E ARG 662": "NH1" <-> "NH2" Residue "E ARG 693": "NH1" <-> "NH2" Residue "E ARG 700": "NH1" <-> "NH2" Residue "E ARG 732": "NH1" <-> "NH2" Residue "E ARG 733": "NH1" <-> "NH2" Residue "E ARG 741": "NH1" <-> "NH2" Residue "E ARG 744": "NH1" <-> "NH2" Residue "E ARG 745": "NH1" <-> "NH2" Residue "E ARG 753": "NH1" <-> "NH2" Residue "F ARG 25": "NH1" <-> "NH2" Residue "F ARG 53": "NH1" <-> "NH2" Residue "F ARG 64": "NH1" <-> "NH2" Residue "F ARG 65": "NH1" <-> "NH2" Residue "F ARG 83": "NH1" <-> "NH2" Residue "F ARG 86": "NH1" <-> "NH2" Residue "F ARG 89": "NH1" <-> "NH2" Residue "F ARG 93": "NH1" <-> "NH2" Residue "F ARG 95": "NH1" <-> "NH2" Residue "F ARG 113": "NH1" <-> "NH2" Residue "F ARG 144": "NH1" <-> "NH2" Residue "F ARG 147": "NH1" <-> "NH2" Residue "F ARG 155": "NH1" <-> "NH2" Residue "F ARG 159": "NH1" <-> "NH2" Residue "F ARG 191": "NH1" <-> "NH2" Residue "F ARG 210": "NH1" <-> "NH2" Residue "F ARG 225": "NH1" <-> "NH2" Residue "F ARG 239": "NH1" <-> "NH2" Residue "F ARG 256": "NH1" <-> "NH2" Residue "F ARG 287": "NH1" <-> "NH2" Residue "F ARG 313": "NH1" <-> "NH2" Residue "F ARG 322": "NH1" <-> "NH2" Residue "F ARG 323": "NH1" <-> "NH2" Residue "F ARG 338": "NH1" <-> "NH2" Residue "F ARG 349": "NH1" <-> "NH2" Residue "F ARG 358": "NH1" <-> "NH2" Residue "F ARG 359": "NH1" <-> "NH2" Residue "F ARG 362": "NH1" <-> "NH2" Residue "F ARG 365": "NH1" <-> "NH2" Residue "F ARG 377": "NH1" <-> "NH2" Residue "F ARG 424": "NH1" <-> "NH2" Residue "F ARG 453": "NH1" <-> "NH2" Residue "F ARG 465": "NH1" <-> "NH2" Residue "F ARG 487": "NH1" <-> "NH2" Residue "F ARG 560": "NH1" <-> "NH2" Residue "F ARG 567": "NH1" <-> "NH2" Residue "F ARG 586": "NH1" <-> "NH2" Residue "F ARG 599": "NH1" <-> "NH2" Residue "F ARG 625": "NH1" <-> "NH2" Residue "F ARG 635": "NH1" <-> "NH2" Residue "F ARG 638": "NH1" <-> "NH2" Residue "F ARG 653": "NH1" <-> "NH2" Residue "F ARG 662": "NH1" <-> "NH2" Residue "F ARG 693": "NH1" <-> "NH2" Residue "F ARG 700": "NH1" <-> "NH2" Residue "F ARG 732": "NH1" <-> "NH2" Residue "F ARG 733": "NH1" <-> "NH2" Residue "F ARG 741": "NH1" <-> "NH2" Residue "F ARG 744": "NH1" <-> "NH2" Residue "F ARG 745": "NH1" <-> "NH2" Residue "F ARG 753": "NH1" <-> "NH2" Residue "G ARG 62": "NH1" <-> "NH2" Residue "G ARG 133": "NH1" <-> "NH2" Residue "G ARG 137": "NH1" <-> "NH2" Residue "G ARG 170": "NH1" <-> "NH2" Residue "G ARG 195": "NH1" <-> "NH2" Residue "G ARG 207": "NH1" <-> "NH2" Residue "G ARG 255": "NH1" <-> "NH2" Residue "G ARG 267": "NH1" <-> "NH2" Residue "G ARG 272": "NH1" <-> "NH2" Residue "G ARG 274": "NH1" <-> "NH2" Residue "G ARG 275": "NH1" <-> "NH2" Residue "G ARG 302": "NH1" <-> "NH2" Residue "G ARG 305": "NH1" <-> "NH2" Residue "G ARG 307": "NH1" <-> "NH2" Residue "G ARG 313": "NH1" <-> "NH2" Residue "G ARG 318": "NH1" <-> "NH2" Residue "G ARG 323": "NH1" <-> "NH2" Residue "G ARG 329": "NH1" <-> "NH2" Residue "G ARG 332": "NH1" <-> "NH2" Residue "G TYR 336": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 340": "NH1" <-> "NH2" Residue "G ARG 342": "NH1" <-> "NH2" Residue "G ARG 356": "NH1" <-> "NH2" Residue "G ARG 358": "NH1" <-> "NH2" Residue "G ARG 367": "NH1" <-> "NH2" Time to flip residues: 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-1.21rc1-5144/modules/chem_data/mon_lib" Total number of atoms: 36904 Number of models: 1 Model: "" Number of chains: 13 Chain: "A" Number of atoms: 5640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 721, 5640 Classifications: {'peptide': 721} Link IDs: {'PCIS': 3, 'PTRANS': 35, 'TRANS': 682} Chain breaks: 1 Chain: "B" Number of atoms: 5640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 721, 5640 Classifications: {'peptide': 721} Link IDs: {'PCIS': 3, 'PTRANS': 35, 'TRANS': 682} Chain breaks: 1 Chain: "C" Number of atoms: 5640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 721, 5640 Classifications: {'peptide': 721} Link IDs: {'PCIS': 3, 'PTRANS': 35, 'TRANS': 682} Chain breaks: 1 Chain: "D" Number of atoms: 5640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 721, 5640 Classifications: {'peptide': 721} Link IDs: {'PCIS': 3, 'PTRANS': 35, 'TRANS': 682} Chain breaks: 1 Chain: "E" Number of atoms: 5640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 721, 5640 Classifications: {'peptide': 721} Link IDs: {'PCIS': 3, 'PTRANS': 35, 'TRANS': 682} Chain breaks: 1 Chain: "F" Number of atoms: 5640 Number of conformers: 1 Conformer: "" Number of residues, atoms: 721, 5640 Classifications: {'peptide': 721} Link IDs: {'PCIS': 3, 'PTRANS': 35, 'TRANS': 682} Chain breaks: 1 Chain: "G" Number of atoms: 2740 Number of conformers: 1 Conformer: "" Number of residues, atoms: 341, 2740 Classifications: {'peptide': 341} Modifications used: {'COO': 1} Link IDs: {'PCIS': 1, 'PTRANS': 14, 'TRANS': 325} Chain breaks: 1 Chain: "A" Number of atoms: 54 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 54 Unusual residues: {'ADP': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "B" Number of atoms: 54 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 54 Unusual residues: {'ADP': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 54 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 54 Unusual residues: {'ADP': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 54 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 54 Unusual residues: {'ADP': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "E" Number of atoms: 54 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 54 Unusual residues: {'ADP': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "F" Number of atoms: 54 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 54 Unusual residues: {'ADP': 2} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 19.68, per 1000 atoms: 0.53 Number of scatterers: 36904 At special positions: 0 Unit cell: (180.978, 194.322, 111.756, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 189 16.00 P 24 15.00 O 7052 8.00 N 6477 7.00 C 23162 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 14.69 Conformation dependent library (CDL) restraints added in 6.8 seconds 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8730 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 234 helices and 33 sheets defined 43.5% alpha, 13.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 9.98 Creating SS restraints... Processing helix chain 'A' and resid 43 through 48 Processing helix chain 'A' and resid 86 through 91 Processing helix chain 'A' and resid 130 through 133 No H-bonds generated for 'chain 'A' and resid 130 through 133' Processing helix chain 'A' and resid 135 through 139 Processing helix chain 'A' and resid 203 through 205 No H-bonds generated for 'chain 'A' and resid 203 through 205' Processing helix chain 'A' and resid 210 through 225 removed outlier: 4.883A pdb=" N LEU A 222 " --> pdb=" O GLU A 218 " (cutoff:3.500A) Proline residue: A 223 - end of helix Processing helix chain 'A' and resid 227 through 232 Processing helix chain 'A' and resid 251 through 262 Processing helix chain 'A' and resid 271 through 275 Processing helix chain 'A' and resid 281 through 295 Processing helix chain 'A' and resid 306 through 309 No H-bonds generated for 'chain 'A' and resid 306 through 309' Processing helix chain 'A' and resid 313 through 315 No H-bonds generated for 'chain 'A' and resid 313 through 315' Processing helix chain 'A' and resid 319 through 336 removed outlier: 3.763A pdb=" N VAL A 325 " --> pdb=" O GLU A 321 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N SER A 326 " --> pdb=" O ARG A 322 " (cutoff:3.500A) removed outlier: 3.545A pdb=" N LEU A 335 " --> pdb=" O LEU A 331 " (cutoff:3.500A) removed outlier: 4.881A pdb=" N LYS A 336 " --> pdb=" O MET A 332 " (cutoff:3.500A) Processing helix chain 'A' and resid 355 through 358 Processing helix chain 'A' and resid 374 through 385 Processing helix chain 'A' and resid 396 through 402 Processing helix chain 'A' and resid 408 through 425 Processing helix chain 'A' and resid 427 through 430 No H-bonds generated for 'chain 'A' and resid 427 through 430' Processing helix chain 'A' and resid 439 through 443 Processing helix chain 'A' and resid 449 through 458 Processing helix chain 'A' and resid 476 through 478 No H-bonds generated for 'chain 'A' and resid 476 through 478' Processing helix chain 'A' and resid 483 through 493 Processing helix chain 'A' and resid 495 through 498 No H-bonds generated for 'chain 'A' and resid 495 through 498' Processing helix chain 'A' and resid 500 through 505 Processing helix chain 'A' and resid 524 through 534 Processing helix chain 'A' and resid 544 through 552 Processing helix chain 'A' and resid 556 through 568 Processing helix chain 'A' and resid 581 through 585 Processing helix chain 'A' and resid 599 through 609 Processing helix chain 'A' and resid 613 through 615 No H-bonds generated for 'chain 'A' and resid 613 through 615' Processing helix chain 'A' and resid 626 through 628 No H-bonds generated for 'chain 'A' and resid 626 through 628' Processing helix chain 'A' and resid 631 through 634 Processing helix chain 'A' and resid 650 through 663 removed outlier: 3.505A pdb=" N ARG A 662 " --> pdb=" O LYS A 658 " (cutoff:3.500A) removed outlier: 4.982A pdb=" N LYS A 663 " --> pdb=" O ALA A 659 " (cutoff:3.500A) Processing helix chain 'A' and resid 672 through 678 Processing helix chain 'A' and resid 684 through 706 removed outlier: 3.920A pdb=" N GLU A 706 " --> pdb=" O SER A 702 " (cutoff:3.500A) Processing helix chain 'A' and resid 733 through 741 removed outlier: 3.721A pdb=" N ARG A 741 " --> pdb=" O GLU A 737 " (cutoff:3.500A) Processing helix chain 'A' and resid 749 through 761 Processing helix chain 'B' and resid 43 through 48 Processing helix chain 'B' and resid 86 through 91 Processing helix chain 'B' and resid 130 through 133 No H-bonds generated for 'chain 'B' and resid 130 through 133' Processing helix chain 'B' and resid 135 through 138 No H-bonds generated for 'chain 'B' and resid 135 through 138' Processing helix chain 'B' and resid 203 through 205 No H-bonds generated for 'chain 'B' and resid 203 through 205' Processing helix chain 'B' and resid 210 through 225 removed outlier: 4.479A pdb=" N LEU B 222 " --> pdb=" O GLU B 218 " (cutoff:3.500A) Proline residue: B 223 - end of helix Processing helix chain 'B' and resid 227 through 232 Processing helix chain 'B' and resid 251 through 262 Processing helix chain 'B' and resid 271 through 275 Processing helix chain 'B' and resid 281 through 295 Processing helix chain 'B' and resid 306 through 309 No H-bonds generated for 'chain 'B' and resid 306 through 309' Processing helix chain 'B' and resid 313 through 315 No H-bonds generated for 'chain 'B' and resid 313 through 315' Processing helix chain 'B' and resid 319 through 336 removed outlier: 3.572A pdb=" N LEU B 335 " --> pdb=" O LEU B 331 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N LYS B 336 " --> pdb=" O MET B 332 " (cutoff:3.500A) Processing helix chain 'B' and resid 350 through 352 No H-bonds generated for 'chain 'B' and resid 350 through 352' Processing helix chain 'B' and resid 355 through 358 Processing helix chain 'B' and resid 374 through 383 Processing helix chain 'B' and resid 396 through 402 Processing helix chain 'B' and resid 408 through 426 Processing helix chain 'B' and resid 439 through 443 Processing helix chain 'B' and resid 449 through 458 Processing helix chain 'B' and resid 476 through 478 No H-bonds generated for 'chain 'B' and resid 476 through 478' Processing helix chain 'B' and resid 483 through 493 Processing helix chain 'B' and resid 495 through 498 No H-bonds generated for 'chain 'B' and resid 495 through 498' Processing helix chain 'B' and resid 500 through 506 Processing helix chain 'B' and resid 524 through 534 removed outlier: 3.528A pdb=" N ALA B 528 " --> pdb=" O LYS B 524 " (cutoff:3.500A) Processing helix chain 'B' and resid 544 through 552 Processing helix chain 'B' and resid 556 through 568 Processing helix chain 'B' and resid 581 through 585 Processing helix chain 'B' and resid 599 through 609 Processing helix chain 'B' and resid 613 through 615 No H-bonds generated for 'chain 'B' and resid 613 through 615' Processing helix chain 'B' and resid 626 through 628 No H-bonds generated for 'chain 'B' and resid 626 through 628' Processing helix chain 'B' and resid 631 through 634 Processing helix chain 'B' and resid 650 through 663 removed outlier: 5.029A pdb=" N LYS B 663 " --> pdb=" O ALA B 659 " (cutoff:3.500A) Processing helix chain 'B' and resid 672 through 678 Processing helix chain 'B' and resid 684 through 706 removed outlier: 3.746A pdb=" N GLU B 706 " --> pdb=" O SER B 702 " (cutoff:3.500A) Processing helix chain 'B' and resid 733 through 741 removed outlier: 3.758A pdb=" N ARG B 741 " --> pdb=" O GLU B 737 " (cutoff:3.500A) Processing helix chain 'B' and resid 749 through 761 Processing helix chain 'C' and resid 43 through 48 Processing helix chain 'C' and resid 86 through 91 Processing helix chain 'C' and resid 130 through 133 No H-bonds generated for 'chain 'C' and resid 130 through 133' Processing helix chain 'C' and resid 135 through 139 Processing helix chain 'C' and resid 203 through 205 No H-bonds generated for 'chain 'C' and resid 203 through 205' Processing helix chain 'C' and resid 210 through 225 removed outlier: 4.557A pdb=" N LEU C 222 " --> pdb=" O GLU C 218 " (cutoff:3.500A) Proline residue: C 223 - end of helix Processing helix chain 'C' and resid 227 through 232 Processing helix chain 'C' and resid 251 through 262 Processing helix chain 'C' and resid 271 through 275 Processing helix chain 'C' and resid 281 through 295 Processing helix chain 'C' and resid 306 through 309 No H-bonds generated for 'chain 'C' and resid 306 through 309' Processing helix chain 'C' and resid 313 through 315 No H-bonds generated for 'chain 'C' and resid 313 through 315' Processing helix chain 'C' and resid 319 through 336 removed outlier: 3.773A pdb=" N VAL C 325 " --> pdb=" O GLU C 321 " (cutoff:3.500A) removed outlier: 3.573A pdb=" N LEU C 335 " --> pdb=" O LEU C 331 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N LYS C 336 " --> pdb=" O MET C 332 " (cutoff:3.500A) Processing helix chain 'C' and resid 355 through 358 Processing helix chain 'C' and resid 374 through 385 Processing helix chain 'C' and resid 396 through 402 Processing helix chain 'C' and resid 408 through 430 removed outlier: 3.625A pdb=" N LYS C 426 " --> pdb=" O ALA C 422 " (cutoff:3.500A) removed outlier: 4.593A pdb=" N LEU C 429 " --> pdb=" O LYS C 425 " (cutoff:3.500A) Processing helix chain 'C' and resid 439 through 443 Processing helix chain 'C' and resid 449 through 458 Processing helix chain 'C' and resid 476 through 478 No H-bonds generated for 'chain 'C' and resid 476 through 478' Processing helix chain 'C' and resid 483 through 493 Processing helix chain 'C' and resid 495 through 498 No H-bonds generated for 'chain 'C' and resid 495 through 498' Processing helix chain 'C' and resid 500 through 506 Processing helix chain 'C' and resid 524 through 534 removed outlier: 3.546A pdb=" N ALA C 528 " --> pdb=" O LYS C 524 " (cutoff:3.500A) Processing helix chain 'C' and resid 544 through 552 Processing helix chain 'C' and resid 556 through 568 Processing helix chain 'C' and resid 581 through 585 Processing helix chain 'C' and resid 599 through 609 Processing helix chain 'C' and resid 613 through 615 No H-bonds generated for 'chain 'C' and resid 613 through 615' Processing helix chain 'C' and resid 626 through 628 No H-bonds generated for 'chain 'C' and resid 626 through 628' Processing helix chain 'C' and resid 631 through 634 Processing helix chain 'C' and resid 650 through 660 Processing helix chain 'C' and resid 672 through 678 Processing helix chain 'C' and resid 684 through 706 removed outlier: 3.792A pdb=" N GLU C 706 " --> pdb=" O SER C 702 " (cutoff:3.500A) Processing helix chain 'C' and resid 733 through 741 removed outlier: 3.907A pdb=" N ARG C 741 " --> pdb=" O GLU C 737 " (cutoff:3.500A) Processing helix chain 'C' and resid 749 through 761 Processing helix chain 'D' and resid 43 through 48 Processing helix chain 'D' and resid 86 through 92 Processing helix chain 'D' and resid 130 through 133 No H-bonds generated for 'chain 'D' and resid 130 through 133' Processing helix chain 'D' and resid 135 through 139 Processing helix chain 'D' and resid 203 through 205 No H-bonds generated for 'chain 'D' and resid 203 through 205' Processing helix chain 'D' and resid 210 through 225 removed outlier: 4.790A pdb=" N LEU D 222 " --> pdb=" O GLU D 218 " (cutoff:3.500A) Proline residue: D 223 - end of helix Processing helix chain 'D' and resid 227 through 232 Processing helix chain 'D' and resid 251 through 262 Processing helix chain 'D' and resid 271 through 275 Processing helix chain 'D' and resid 281 through 295 Processing helix chain 'D' and resid 306 through 309 No H-bonds generated for 'chain 'D' and resid 306 through 309' Processing helix chain 'D' and resid 313 through 315 No H-bonds generated for 'chain 'D' and resid 313 through 315' Processing helix chain 'D' and resid 319 through 336 removed outlier: 3.855A pdb=" N VAL D 325 " --> pdb=" O GLU D 321 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N LEU D 335 " --> pdb=" O LEU D 331 " (cutoff:3.500A) removed outlier: 4.792A pdb=" N LYS D 336 " --> pdb=" O MET D 332 " (cutoff:3.500A) Processing helix chain 'D' and resid 355 through 358 Processing helix chain 'D' and resid 374 through 384 Processing helix chain 'D' and resid 396 through 402 Processing helix chain 'D' and resid 408 through 430 removed outlier: 3.650A pdb=" N LYS D 426 " --> pdb=" O ALA D 422 " (cutoff:3.500A) removed outlier: 4.943A pdb=" N LEU D 429 " --> pdb=" O LYS D 425 " (cutoff:3.500A) Processing helix chain 'D' and resid 439 through 443 Processing helix chain 'D' and resid 449 through 458 Processing helix chain 'D' and resid 476 through 478 No H-bonds generated for 'chain 'D' and resid 476 through 478' Processing helix chain 'D' and resid 483 through 493 Processing helix chain 'D' and resid 495 through 498 No H-bonds generated for 'chain 'D' and resid 495 through 498' Processing helix chain 'D' and resid 500 through 505 Processing helix chain 'D' and resid 524 through 534 Processing helix chain 'D' and resid 544 through 552 Processing helix chain 'D' and resid 556 through 568 Processing helix chain 'D' and resid 581 through 585 Processing helix chain 'D' and resid 599 through 609 Processing helix chain 'D' and resid 613 through 615 No H-bonds generated for 'chain 'D' and resid 613 through 615' Processing helix chain 'D' and resid 626 through 628 No H-bonds generated for 'chain 'D' and resid 626 through 628' Processing helix chain 'D' and resid 631 through 634 Processing helix chain 'D' and resid 650 through 663 removed outlier: 5.029A pdb=" N LYS D 663 " --> pdb=" O ALA D 659 " (cutoff:3.500A) Processing helix chain 'D' and resid 672 through 678 Processing helix chain 'D' and resid 684 through 706 removed outlier: 3.845A pdb=" N GLU D 706 " --> pdb=" O SER D 702 " (cutoff:3.500A) Processing helix chain 'D' and resid 733 through 741 removed outlier: 3.852A pdb=" N ARG D 741 " --> pdb=" O GLU D 737 " (cutoff:3.500A) Processing helix chain 'D' and resid 749 through 761 removed outlier: 4.063A pdb=" N LYS D 754 " --> pdb=" O ASN D 750 " (cutoff:3.500A) Processing helix chain 'E' and resid 43 through 48 Processing helix chain 'E' and resid 86 through 92 Processing helix chain 'E' and resid 130 through 133 No H-bonds generated for 'chain 'E' and resid 130 through 133' Processing helix chain 'E' and resid 135 through 138 No H-bonds generated for 'chain 'E' and resid 135 through 138' Processing helix chain 'E' and resid 203 through 205 No H-bonds generated for 'chain 'E' and resid 203 through 205' Processing helix chain 'E' and resid 210 through 225 removed outlier: 4.923A pdb=" N LEU E 222 " --> pdb=" O GLU E 218 " (cutoff:3.500A) Proline residue: E 223 - end of helix Processing helix chain 'E' and resid 227 through 232 Processing helix chain 'E' and resid 251 through 262 Processing helix chain 'E' and resid 271 through 275 Processing helix chain 'E' and resid 281 through 295 removed outlier: 3.522A pdb=" N PHE E 290 " --> pdb=" O LEU E 286 " (cutoff:3.500A) Processing helix chain 'E' and resid 306 through 309 No H-bonds generated for 'chain 'E' and resid 306 through 309' Processing helix chain 'E' and resid 313 through 315 No H-bonds generated for 'chain 'E' and resid 313 through 315' Processing helix chain 'E' and resid 319 through 336 removed outlier: 3.710A pdb=" N VAL E 325 " --> pdb=" O GLU E 321 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N LEU E 335 " --> pdb=" O LEU E 331 " (cutoff:3.500A) removed outlier: 4.926A pdb=" N LYS E 336 " --> pdb=" O MET E 332 " (cutoff:3.500A) Processing helix chain 'E' and resid 350 through 352 No H-bonds generated for 'chain 'E' and resid 350 through 352' Processing helix chain 'E' and resid 355 through 358 Processing helix chain 'E' and resid 374 through 385 Processing helix chain 'E' and resid 396 through 402 Processing helix chain 'E' and resid 408 through 430 removed outlier: 3.568A pdb=" N LYS E 426 " --> pdb=" O ALA E 422 " (cutoff:3.500A) removed outlier: 5.143A pdb=" N LEU E 429 " --> pdb=" O LYS E 425 " (cutoff:3.500A) Processing helix chain 'E' and resid 439 through 443 Processing helix chain 'E' and resid 449 through 458 Processing helix chain 'E' and resid 476 through 478 No H-bonds generated for 'chain 'E' and resid 476 through 478' Processing helix chain 'E' and resid 483 through 493 Processing helix chain 'E' and resid 495 through 498 No H-bonds generated for 'chain 'E' and resid 495 through 498' Processing helix chain 'E' and resid 500 through 505 Processing helix chain 'E' and resid 524 through 534 Processing helix chain 'E' and resid 544 through 552 Processing helix chain 'E' and resid 556 through 568 Processing helix chain 'E' and resid 581 through 585 Processing helix chain 'E' and resid 599 through 609 Processing helix chain 'E' and resid 613 through 615 No H-bonds generated for 'chain 'E' and resid 613 through 615' Processing helix chain 'E' and resid 626 through 628 No H-bonds generated for 'chain 'E' and resid 626 through 628' Processing helix chain 'E' and resid 631 through 634 Processing helix chain 'E' and resid 650 through 663 removed outlier: 4.926A pdb=" N LYS E 663 " --> pdb=" O ALA E 659 " (cutoff:3.500A) Processing helix chain 'E' and resid 672 through 678 Processing helix chain 'E' and resid 684 through 706 removed outlier: 3.635A pdb=" N GLU E 706 " --> pdb=" O SER E 702 " (cutoff:3.500A) Processing helix chain 'E' and resid 733 through 741 removed outlier: 3.828A pdb=" N ARG E 741 " --> pdb=" O GLU E 737 " (cutoff:3.500A) Processing helix chain 'E' and resid 749 through 761 removed outlier: 4.117A pdb=" N LYS E 754 " --> pdb=" O ASN E 750 " (cutoff:3.500A) Processing helix chain 'F' and resid 43 through 48 Processing helix chain 'F' and resid 86 through 91 Processing helix chain 'F' and resid 130 through 133 No H-bonds generated for 'chain 'F' and resid 130 through 133' Processing helix chain 'F' and resid 135 through 139 Processing helix chain 'F' and resid 203 through 205 No H-bonds generated for 'chain 'F' and resid 203 through 205' Processing helix chain 'F' and resid 210 through 225 removed outlier: 3.843A pdb=" N LEU F 222 " --> pdb=" O GLU F 218 " (cutoff:3.500A) Proline residue: F 223 - end of helix Processing helix chain 'F' and resid 227 through 231 Processing helix chain 'F' and resid 251 through 262 Processing helix chain 'F' and resid 271 through 275 Processing helix chain 'F' and resid 281 through 295 Processing helix chain 'F' and resid 306 through 309 No H-bonds generated for 'chain 'F' and resid 306 through 309' Processing helix chain 'F' and resid 313 through 315 No H-bonds generated for 'chain 'F' and resid 313 through 315' Processing helix chain 'F' and resid 319 through 336 removed outlier: 3.939A pdb=" N VAL F 325 " --> pdb=" O GLU F 321 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N LYS F 336 " --> pdb=" O MET F 332 " (cutoff:3.500A) Processing helix chain 'F' and resid 355 through 358 Processing helix chain 'F' and resid 374 through 384 Processing helix chain 'F' and resid 396 through 402 Processing helix chain 'F' and resid 408 through 430 removed outlier: 4.373A pdb=" N LEU F 429 " --> pdb=" O LYS F 425 " (cutoff:3.500A) Processing helix chain 'F' and resid 439 through 443 Processing helix chain 'F' and resid 449 through 458 Processing helix chain 'F' and resid 476 through 478 No H-bonds generated for 'chain 'F' and resid 476 through 478' Processing helix chain 'F' and resid 483 through 498 removed outlier: 3.579A pdb=" N VAL F 493 " --> pdb=" O LEU F 489 " (cutoff:3.500A) Proline residue: F 496 - end of helix Processing helix chain 'F' and resid 500 through 505 Processing helix chain 'F' and resid 524 through 534 Processing helix chain 'F' and resid 544 through 552 Processing helix chain 'F' and resid 556 through 568 Processing helix chain 'F' and resid 581 through 585 Processing helix chain 'F' and resid 599 through 610 removed outlier: 3.850A pdb=" N GLY F 610 " --> pdb=" O THR F 606 " (cutoff:3.500A) Processing helix chain 'F' and resid 613 through 615 No H-bonds generated for 'chain 'F' and resid 613 through 615' Processing helix chain 'F' and resid 626 through 628 No H-bonds generated for 'chain 'F' and resid 626 through 628' Processing helix chain 'F' and resid 631 through 634 Processing helix chain 'F' and resid 650 through 660 Processing helix chain 'F' and resid 672 through 678 Processing helix chain 'F' and resid 684 through 706 Processing helix chain 'F' and resid 733 through 741 removed outlier: 3.728A pdb=" N ARG F 741 " --> pdb=" O GLU F 737 " (cutoff:3.500A) Processing helix chain 'F' and resid 749 through 762 Processing helix chain 'G' and resid 52 through 66 Processing helix chain 'G' and resid 137 through 150 removed outlier: 3.756A pdb=" N PHE G 149 " --> pdb=" O ILE G 145 " (cutoff:3.500A) removed outlier: 5.089A pdb=" N SER G 150 " --> pdb=" O LEU G 146 " (cutoff:3.500A) Processing helix chain 'G' and resid 153 through 163 Processing helix chain 'G' and resid 168 through 187 Processing helix chain 'G' and resid 192 through 194 No H-bonds generated for 'chain 'G' and resid 192 through 194' Processing helix chain 'G' and resid 202 through 207 Processing helix chain 'G' and resid 214 through 220 Processing helix chain 'G' and resid 244 through 247 No H-bonds generated for 'chain 'G' and resid 244 through 247' Processing helix chain 'G' and resid 250 through 261 Processing helix chain 'G' and resid 281 through 284 Processing helix chain 'G' and resid 290 through 293 Processing helix chain 'G' and resid 297 through 315 Processing helix chain 'G' and resid 320 through 331 removed outlier: 3.645A pdb=" N LYS G 325 " --> pdb=" O ALA G 321 " (cutoff:3.500A) removed outlier: 3.590A pdb=" N GLU G 326 " --> pdb=" O MET G 322 " (cutoff:3.500A) removed outlier: 3.534A pdb=" N ARG G 329 " --> pdb=" O LYS G 325 " (cutoff:3.500A) removed outlier: 3.889A pdb=" N GLY G 330 " --> pdb=" O GLU G 326 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N LEU G 331 " --> pdb=" O GLU G 327 " (cutoff:3.500A) Processing helix chain 'G' and resid 359 through 367 Processing helix chain 'G' and resid 412 through 420 removed outlier: 3.627A pdb=" N ASP G 417 " --> pdb=" O ALA G 413 " (cutoff:3.500A) Processing helix chain 'G' and resid 431 through 436 removed outlier: 5.022A pdb=" N ALA G 436 " --> pdb=" O GLU G 432 " (cutoff:3.500A) Processing sheet with id= A, first strand: chain 'A' and resid 81 through 83 removed outlier: 7.456A pdb=" N ILE A 82 " --> pdb=" O ARG A 25 " (cutoff:3.500A) removed outlier: 5.879A pdb=" N ILE A 27 " --> pdb=" O ILE A 82 " (cutoff:3.500A) Processing sheet with id= B, first strand: chain 'A' and resid 181 through 183 removed outlier: 6.975A pdb=" N LEU A 117 " --> pdb=" O VAL A 165 " (cutoff:3.500A) removed outlier: 5.421A pdb=" N VAL A 165 " --> pdb=" O LEU A 117 " (cutoff:3.500A) Processing sheet with id= C, first strand: chain 'A' and resid 144 through 147 removed outlier: 3.630A pdb=" N ARG A 144 " --> pdb=" O VAL A 176 " (cutoff:3.500A) Processing sheet with id= D, first strand: chain 'A' and resid 365 through 368 removed outlier: 8.583A pdb=" N ILE A 241 " --> pdb=" O VAL A 341 " (cutoff:3.500A) removed outlier: 6.620A pdb=" N VAL A 343 " --> pdb=" O ILE A 241 " (cutoff:3.500A) removed outlier: 7.749A pdb=" N LEU A 243 " --> pdb=" O VAL A 343 " (cutoff:3.500A) removed outlier: 6.134A pdb=" N ALA A 345 " --> pdb=" O LEU A 243 " (cutoff:3.500A) removed outlier: 6.440A pdb=" N ALA A 299 " --> pdb=" O ILE A 342 " (cutoff:3.500A) removed outlier: 7.614A pdb=" N MET A 344 " --> pdb=" O ALA A 299 " (cutoff:3.500A) removed outlier: 5.876A pdb=" N ILE A 301 " --> pdb=" O MET A 344 " (cutoff:3.500A) removed outlier: 7.676A pdb=" N ALA A 346 " --> pdb=" O ILE A 301 " (cutoff:3.500A) removed outlier: 6.747A pdb=" N ILE A 303 " --> pdb=" O ALA A 346 " (cutoff:3.500A) removed outlier: 6.104A pdb=" N PHE A 265 " --> pdb=" O ILE A 300 " (cutoff:3.500A) removed outlier: 7.406A pdb=" N PHE A 302 " --> pdb=" O PHE A 265 " (cutoff:3.500A) removed outlier: 6.696A pdb=" N PHE A 267 " --> pdb=" O PHE A 302 " (cutoff:3.500A) removed outlier: 7.715A pdb=" N ASP A 304 " --> pdb=" O PHE A 267 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N ILE A 269 " --> pdb=" O ASP A 304 " (cutoff:3.500A) Processing sheet with id= E, first strand: chain 'A' and resid 641 through 644 removed outlier: 3.562A pdb=" N GLN A 641 " --> pdb=" O GLY A 513 " (cutoff:3.500A) removed outlier: 8.970A pdb=" N VAL A 514 " --> pdb=" O VAL A 617 " (cutoff:3.500A) removed outlier: 6.755A pdb=" N ILE A 619 " --> pdb=" O VAL A 514 " (cutoff:3.500A) removed outlier: 8.082A pdb=" N PHE A 516 " --> pdb=" O ILE A 619 " (cutoff:3.500A) removed outlier: 6.707A pdb=" N GLY A 621 " --> pdb=" O PHE A 516 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N CYS A 572 " --> pdb=" O PHE A 618 " (cutoff:3.500A) removed outlier: 7.858A pdb=" N ILE A 620 " --> pdb=" O CYS A 572 " (cutoff:3.500A) removed outlier: 6.120A pdb=" N LEU A 574 " --> pdb=" O ILE A 620 " (cutoff:3.500A) removed outlier: 7.997A pdb=" N ALA A 622 " --> pdb=" O LEU A 574 " (cutoff:3.500A) removed outlier: 6.948A pdb=" N PHE A 576 " --> pdb=" O ALA A 622 " (cutoff:3.500A) removed outlier: 6.451A pdb=" N ASN A 538 " --> pdb=" O VAL A 573 " (cutoff:3.500A) removed outlier: 7.337A pdb=" N PHE A 575 " --> pdb=" O ASN A 538 " (cutoff:3.500A) removed outlier: 6.238A pdb=" N ILE A 540 " --> pdb=" O PHE A 575 " (cutoff:3.500A) Processing sheet with id= F, first strand: chain 'B' and resid 81 through 83 removed outlier: 8.030A pdb=" N ILE B 82 " --> pdb=" O ARG B 25 " (cutoff:3.500A) removed outlier: 6.338A pdb=" N ILE B 27 " --> pdb=" O ILE B 82 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N ASP B 74 " --> pdb=" O LEU B 41 " (cutoff:3.500A) Processing sheet with id= G, first strand: chain 'B' and resid 181 through 183 removed outlier: 6.758A pdb=" N LEU B 117 " --> pdb=" O VAL B 165 " (cutoff:3.500A) removed outlier: 5.464A pdb=" N VAL B 165 " --> pdb=" O LEU B 117 " (cutoff:3.500A) Processing sheet with id= H, first strand: chain 'B' and resid 145 through 147 Processing sheet with id= I, first strand: chain 'B' and resid 365 through 368 removed outlier: 8.436A pdb=" N ILE B 241 " --> pdb=" O VAL B 341 " (cutoff:3.500A) removed outlier: 6.544A pdb=" N VAL B 343 " --> pdb=" O ILE B 241 " (cutoff:3.500A) removed outlier: 7.661A pdb=" N LEU B 243 " --> pdb=" O VAL B 343 " (cutoff:3.500A) removed outlier: 6.196A pdb=" N ALA B 345 " --> pdb=" O LEU B 243 " (cutoff:3.500A) removed outlier: 6.463A pdb=" N ALA B 299 " --> pdb=" O ILE B 342 " (cutoff:3.500A) removed outlier: 7.566A pdb=" N MET B 344 " --> pdb=" O ALA B 299 " (cutoff:3.500A) removed outlier: 5.801A pdb=" N ILE B 301 " --> pdb=" O MET B 344 " (cutoff:3.500A) removed outlier: 7.608A pdb=" N ALA B 346 " --> pdb=" O ILE B 301 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N ILE B 303 " --> pdb=" O ALA B 346 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N PHE B 265 " --> pdb=" O ILE B 300 " (cutoff:3.500A) removed outlier: 7.375A pdb=" N PHE B 302 " --> pdb=" O PHE B 265 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N PHE B 267 " --> pdb=" O PHE B 302 " (cutoff:3.500A) removed outlier: 7.650A pdb=" N ASP B 304 " --> pdb=" O PHE B 267 " (cutoff:3.500A) removed outlier: 6.823A pdb=" N ILE B 269 " --> pdb=" O ASP B 304 " (cutoff:3.500A) Processing sheet with id= J, first strand: chain 'B' and resid 641 through 644 removed outlier: 3.722A pdb=" N GLN B 641 " --> pdb=" O GLY B 513 " (cutoff:3.500A) removed outlier: 8.642A pdb=" N VAL B 514 " --> pdb=" O VAL B 617 " (cutoff:3.500A) removed outlier: 6.564A pdb=" N ILE B 619 " --> pdb=" O VAL B 514 " (cutoff:3.500A) removed outlier: 7.932A pdb=" N PHE B 516 " --> pdb=" O ILE B 619 " (cutoff:3.500A) removed outlier: 6.588A pdb=" N GLY B 621 " --> pdb=" O PHE B 516 " (cutoff:3.500A) removed outlier: 6.656A pdb=" N CYS B 572 " --> pdb=" O PHE B 618 " (cutoff:3.500A) removed outlier: 7.853A pdb=" N ILE B 620 " --> pdb=" O CYS B 572 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N LEU B 574 " --> pdb=" O ILE B 620 " (cutoff:3.500A) removed outlier: 8.008A pdb=" N ALA B 622 " --> pdb=" O LEU B 574 " (cutoff:3.500A) removed outlier: 6.902A pdb=" N PHE B 576 " --> pdb=" O ALA B 622 " (cutoff:3.500A) removed outlier: 6.416A pdb=" N ASN B 538 " --> pdb=" O VAL B 573 " (cutoff:3.500A) removed outlier: 7.355A pdb=" N PHE B 575 " --> pdb=" O ASN B 538 " (cutoff:3.500A) removed outlier: 6.357A pdb=" N ILE B 540 " --> pdb=" O PHE B 575 " (cutoff:3.500A) Processing sheet with id= K, first strand: chain 'C' and resid 81 through 83 removed outlier: 7.515A pdb=" N ILE C 82 " --> pdb=" O ARG C 25 " (cutoff:3.500A) removed outlier: 6.218A pdb=" N ILE C 27 " --> pdb=" O ILE C 82 " (cutoff:3.500A) Processing sheet with id= L, first strand: chain 'C' and resid 181 through 183 removed outlier: 6.763A pdb=" N LEU C 117 " --> pdb=" O VAL C 165 " (cutoff:3.500A) removed outlier: 5.546A pdb=" N VAL C 165 " --> pdb=" O LEU C 117 " (cutoff:3.500A) Processing sheet with id= M, first strand: chain 'C' and resid 145 through 147 Processing sheet with id= N, first strand: chain 'C' and resid 365 through 368 removed outlier: 8.493A pdb=" N ILE C 241 " --> pdb=" O VAL C 341 " (cutoff:3.500A) removed outlier: 6.535A pdb=" N VAL C 343 " --> pdb=" O ILE C 241 " (cutoff:3.500A) removed outlier: 7.669A pdb=" N LEU C 243 " --> pdb=" O VAL C 343 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N ALA C 345 " --> pdb=" O LEU C 243 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N ALA C 299 " --> pdb=" O ILE C 342 " (cutoff:3.500A) removed outlier: 7.556A pdb=" N MET C 344 " --> pdb=" O ALA C 299 " (cutoff:3.500A) removed outlier: 5.847A pdb=" N ILE C 301 " --> pdb=" O MET C 344 " (cutoff:3.500A) removed outlier: 7.662A pdb=" N ALA C 346 " --> pdb=" O ILE C 301 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N ILE C 303 " --> pdb=" O ALA C 346 " (cutoff:3.500A) removed outlier: 6.058A pdb=" N PHE C 265 " --> pdb=" O ILE C 300 " (cutoff:3.500A) removed outlier: 7.148A pdb=" N PHE C 302 " --> pdb=" O PHE C 265 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N PHE C 267 " --> pdb=" O PHE C 302 " (cutoff:3.500A) removed outlier: 7.544A pdb=" N ASP C 304 " --> pdb=" O PHE C 267 " (cutoff:3.500A) removed outlier: 6.930A pdb=" N ILE C 269 " --> pdb=" O ASP C 304 " (cutoff:3.500A) Processing sheet with id= O, first strand: chain 'C' and resid 641 through 645 removed outlier: 3.541A pdb=" N GLN C 641 " --> pdb=" O GLY C 513 " (cutoff:3.500A) removed outlier: 8.793A pdb=" N VAL C 514 " --> pdb=" O VAL C 617 " (cutoff:3.500A) removed outlier: 6.629A pdb=" N ILE C 619 " --> pdb=" O VAL C 514 " (cutoff:3.500A) removed outlier: 7.980A pdb=" N PHE C 516 " --> pdb=" O ILE C 619 " (cutoff:3.500A) removed outlier: 6.605A pdb=" N GLY C 621 " --> pdb=" O PHE C 516 " (cutoff:3.500A) removed outlier: 8.793A pdb=" N GLY C 518 " --> pdb=" O GLY C 621 " (cutoff:3.500A) removed outlier: 6.601A pdb=" N THR C 623 " --> pdb=" O GLY C 518 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N CYS C 572 " --> pdb=" O PHE C 618 " (cutoff:3.500A) removed outlier: 7.812A pdb=" N ILE C 620 " --> pdb=" O CYS C 572 " (cutoff:3.500A) removed outlier: 6.094A pdb=" N LEU C 574 " --> pdb=" O ILE C 620 " (cutoff:3.500A) removed outlier: 7.919A pdb=" N ALA C 622 " --> pdb=" O LEU C 574 " (cutoff:3.500A) removed outlier: 6.807A pdb=" N PHE C 576 " --> pdb=" O ALA C 622 " (cutoff:3.500A) removed outlier: 6.473A pdb=" N ASN C 538 " --> pdb=" O VAL C 573 " (cutoff:3.500A) removed outlier: 7.447A pdb=" N PHE C 575 " --> pdb=" O ASN C 538 " (cutoff:3.500A) removed outlier: 6.415A pdb=" N ILE C 540 " --> pdb=" O PHE C 575 " (cutoff:3.500A) Processing sheet with id= P, first strand: chain 'D' and resid 81 through 84 removed outlier: 7.772A pdb=" N ILE D 82 " --> pdb=" O ARG D 25 " (cutoff:3.500A) removed outlier: 6.014A pdb=" N ILE D 27 " --> pdb=" O ILE D 82 " (cutoff:3.500A) removed outlier: 7.040A pdb=" N MET D 84 " --> pdb=" O ILE D 27 " (cutoff:3.500A) removed outlier: 5.742A pdb=" N ASP D 29 " --> pdb=" O MET D 84 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N SER D 101 " --> pdb=" O LYS D 60 " (cutoff:3.500A) Processing sheet with id= Q, first strand: chain 'D' and resid 181 through 183 removed outlier: 3.583A pdb=" N GLU D 167 " --> pdb=" O HIS D 115 " (cutoff:3.500A) removed outlier: 6.908A pdb=" N LEU D 117 " --> pdb=" O VAL D 165 " (cutoff:3.500A) removed outlier: 5.250A pdb=" N VAL D 165 " --> pdb=" O LEU D 117 " (cutoff:3.500A) Processing sheet with id= R, first strand: chain 'D' and resid 145 through 147 Processing sheet with id= S, first strand: chain 'D' and resid 365 through 368 removed outlier: 3.745A pdb=" N ARG D 365 " --> pdb=" O GLY D 240 " (cutoff:3.500A) removed outlier: 8.462A pdb=" N ILE D 241 " --> pdb=" O VAL D 341 " (cutoff:3.500A) removed outlier: 6.554A pdb=" N VAL D 343 " --> pdb=" O ILE D 241 " (cutoff:3.500A) removed outlier: 7.612A pdb=" N LEU D 243 " --> pdb=" O VAL D 343 " (cutoff:3.500A) removed outlier: 6.150A pdb=" N ALA D 345 " --> pdb=" O LEU D 243 " (cutoff:3.500A) removed outlier: 6.417A pdb=" N ALA D 299 " --> pdb=" O ILE D 342 " (cutoff:3.500A) removed outlier: 7.608A pdb=" N MET D 344 " --> pdb=" O ALA D 299 " (cutoff:3.500A) removed outlier: 5.862A pdb=" N ILE D 301 " --> pdb=" O MET D 344 " (cutoff:3.500A) removed outlier: 7.627A pdb=" N ALA D 346 " --> pdb=" O ILE D 301 " (cutoff:3.500A) removed outlier: 6.846A pdb=" N ILE D 303 " --> pdb=" O ALA D 346 " (cutoff:3.500A) removed outlier: 6.213A pdb=" N PHE D 265 " --> pdb=" O ILE D 300 " (cutoff:3.500A) removed outlier: 7.408A pdb=" N PHE D 302 " --> pdb=" O PHE D 265 " (cutoff:3.500A) removed outlier: 6.581A pdb=" N PHE D 267 " --> pdb=" O PHE D 302 " (cutoff:3.500A) removed outlier: 7.699A pdb=" N ASP D 304 " --> pdb=" O PHE D 267 " (cutoff:3.500A) removed outlier: 6.850A pdb=" N ILE D 269 " --> pdb=" O ASP D 304 " (cutoff:3.500A) Processing sheet with id= T, first strand: chain 'D' and resid 641 through 645 removed outlier: 4.043A pdb=" N GLN D 641 " --> pdb=" O GLY D 513 " (cutoff:3.500A) removed outlier: 8.690A pdb=" N VAL D 514 " --> pdb=" O VAL D 617 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N ILE D 619 " --> pdb=" O VAL D 514 " (cutoff:3.500A) removed outlier: 7.908A pdb=" N PHE D 516 " --> pdb=" O ILE D 619 " (cutoff:3.500A) removed outlier: 6.606A pdb=" N GLY D 621 " --> pdb=" O PHE D 516 " (cutoff:3.500A) removed outlier: 8.794A pdb=" N GLY D 518 " --> pdb=" O GLY D 621 " (cutoff:3.500A) removed outlier: 6.534A pdb=" N THR D 623 " --> pdb=" O GLY D 518 " (cutoff:3.500A) removed outlier: 6.617A pdb=" N CYS D 572 " --> pdb=" O PHE D 618 " (cutoff:3.500A) removed outlier: 7.828A pdb=" N ILE D 620 " --> pdb=" O CYS D 572 " (cutoff:3.500A) removed outlier: 6.121A pdb=" N LEU D 574 " --> pdb=" O ILE D 620 " (cutoff:3.500A) removed outlier: 7.930A pdb=" N ALA D 622 " --> pdb=" O LEU D 574 " (cutoff:3.500A) removed outlier: 6.905A pdb=" N PHE D 576 " --> pdb=" O ALA D 622 " (cutoff:3.500A) removed outlier: 6.431A pdb=" N ASN D 538 " --> pdb=" O VAL D 573 " (cutoff:3.500A) removed outlier: 7.341A pdb=" N PHE D 575 " --> pdb=" O ASN D 538 " (cutoff:3.500A) removed outlier: 6.388A pdb=" N ILE D 540 " --> pdb=" O PHE D 575 " (cutoff:3.500A) Processing sheet with id= U, first strand: chain 'E' and resid 81 through 84 removed outlier: 7.871A pdb=" N ILE E 82 " --> pdb=" O ARG E 25 " (cutoff:3.500A) removed outlier: 6.216A pdb=" N ILE E 27 " --> pdb=" O ILE E 82 " (cutoff:3.500A) removed outlier: 7.275A pdb=" N MET E 84 " --> pdb=" O ILE E 27 " (cutoff:3.500A) removed outlier: 5.687A pdb=" N ASP E 29 " --> pdb=" O MET E 84 " (cutoff:3.500A) removed outlier: 3.920A pdb=" N ASP E 74 " --> pdb=" O LEU E 41 " (cutoff:3.500A) Processing sheet with id= V, first strand: chain 'E' and resid 181 through 183 removed outlier: 6.959A pdb=" N LEU E 117 " --> pdb=" O VAL E 165 " (cutoff:3.500A) removed outlier: 5.444A pdb=" N VAL E 165 " --> pdb=" O LEU E 117 " (cutoff:3.500A) Processing sheet with id= W, first strand: chain 'E' and resid 144 through 147 removed outlier: 3.740A pdb=" N ARG E 144 " --> pdb=" O VAL E 176 " (cutoff:3.500A) Processing sheet with id= X, first strand: chain 'E' and resid 365 through 368 removed outlier: 8.604A pdb=" N ILE E 241 " --> pdb=" O VAL E 341 " (cutoff:3.500A) removed outlier: 6.676A pdb=" N VAL E 343 " --> pdb=" O ILE E 241 " (cutoff:3.500A) removed outlier: 7.735A pdb=" N LEU E 243 " --> pdb=" O VAL E 343 " (cutoff:3.500A) removed outlier: 6.259A pdb=" N ALA E 345 " --> pdb=" O LEU E 243 " (cutoff:3.500A) removed outlier: 6.519A pdb=" N ALA E 299 " --> pdb=" O ILE E 342 " (cutoff:3.500A) removed outlier: 7.659A pdb=" N MET E 344 " --> pdb=" O ALA E 299 " (cutoff:3.500A) removed outlier: 5.922A pdb=" N ILE E 301 " --> pdb=" O MET E 344 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N ALA E 346 " --> pdb=" O ILE E 301 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ILE E 303 " --> pdb=" O ALA E 346 " (cutoff:3.500A) removed outlier: 6.198A pdb=" N PHE E 265 " --> pdb=" O ILE E 300 " (cutoff:3.500A) removed outlier: 7.455A pdb=" N PHE E 302 " --> pdb=" O PHE E 265 " (cutoff:3.500A) removed outlier: 6.637A pdb=" N PHE E 267 " --> pdb=" O PHE E 302 " (cutoff:3.500A) removed outlier: 7.683A pdb=" N ASP E 304 " --> pdb=" O PHE E 267 " (cutoff:3.500A) removed outlier: 6.894A pdb=" N ILE E 269 " --> pdb=" O ASP E 304 " (cutoff:3.500A) Processing sheet with id= Y, first strand: chain 'E' and resid 641 through 645 removed outlier: 3.681A pdb=" N GLN E 641 " --> pdb=" O GLY E 513 " (cutoff:3.500A) removed outlier: 8.944A pdb=" N VAL E 514 " --> pdb=" O VAL E 617 " (cutoff:3.500A) removed outlier: 6.642A pdb=" N ILE E 619 " --> pdb=" O VAL E 514 " (cutoff:3.500A) removed outlier: 7.914A pdb=" N PHE E 516 " --> pdb=" O ILE E 619 " (cutoff:3.500A) removed outlier: 6.610A pdb=" N GLY E 621 " --> pdb=" O PHE E 516 " (cutoff:3.500A) removed outlier: 8.786A pdb=" N GLY E 518 " --> pdb=" O GLY E 621 " (cutoff:3.500A) removed outlier: 6.522A pdb=" N THR E 623 " --> pdb=" O GLY E 518 " (cutoff:3.500A) removed outlier: 6.531A pdb=" N CYS E 572 " --> pdb=" O PHE E 618 " (cutoff:3.500A) removed outlier: 7.828A pdb=" N ILE E 620 " --> pdb=" O CYS E 572 " (cutoff:3.500A) removed outlier: 6.114A pdb=" N LEU E 574 " --> pdb=" O ILE E 620 " (cutoff:3.500A) removed outlier: 7.927A pdb=" N ALA E 622 " --> pdb=" O LEU E 574 " (cutoff:3.500A) removed outlier: 6.784A pdb=" N PHE E 576 " --> pdb=" O ALA E 622 " (cutoff:3.500A) removed outlier: 6.461A pdb=" N ASN E 538 " --> pdb=" O VAL E 573 " (cutoff:3.500A) removed outlier: 7.403A pdb=" N PHE E 575 " --> pdb=" O ASN E 538 " (cutoff:3.500A) removed outlier: 6.438A pdb=" N ILE E 540 " --> pdb=" O PHE E 575 " (cutoff:3.500A) Processing sheet with id= Z, first strand: chain 'F' and resid 81 through 83 removed outlier: 7.532A pdb=" N ILE F 82 " --> pdb=" O ARG F 25 " (cutoff:3.500A) removed outlier: 6.008A pdb=" N ILE F 27 " --> pdb=" O ILE F 82 " (cutoff:3.500A) Processing sheet with id= AA, first strand: chain 'F' and resid 181 through 183 removed outlier: 6.822A pdb=" N LEU F 117 " --> pdb=" O VAL F 165 " (cutoff:3.500A) removed outlier: 5.266A pdb=" N VAL F 165 " --> pdb=" O LEU F 117 " (cutoff:3.500A) Processing sheet with id= AB, first strand: chain 'F' and resid 145 through 147 Processing sheet with id= AC, first strand: chain 'F' and resid 365 through 368 removed outlier: 3.512A pdb=" N ARG F 365 " --> pdb=" O GLY F 240 " (cutoff:3.500A) removed outlier: 9.073A pdb=" N ILE F 241 " --> pdb=" O VAL F 341 " (cutoff:3.500A) removed outlier: 6.788A pdb=" N VAL F 343 " --> pdb=" O ILE F 241 " (cutoff:3.500A) removed outlier: 7.835A pdb=" N LEU F 243 " --> pdb=" O VAL F 343 " (cutoff:3.500A) removed outlier: 6.205A pdb=" N ALA F 345 " --> pdb=" O LEU F 243 " (cutoff:3.500A) removed outlier: 6.377A pdb=" N ALA F 299 " --> pdb=" O ILE F 342 " (cutoff:3.500A) removed outlier: 7.533A pdb=" N MET F 344 " --> pdb=" O ALA F 299 " (cutoff:3.500A) removed outlier: 5.767A pdb=" N ILE F 301 " --> pdb=" O MET F 344 " (cutoff:3.500A) removed outlier: 7.641A pdb=" N ALA F 346 " --> pdb=" O ILE F 301 " (cutoff:3.500A) removed outlier: 6.805A pdb=" N ILE F 303 " --> pdb=" O ALA F 346 " (cutoff:3.500A) removed outlier: 6.084A pdb=" N PHE F 265 " --> pdb=" O ILE F 300 " (cutoff:3.500A) removed outlier: 7.171A pdb=" N PHE F 302 " --> pdb=" O PHE F 265 " (cutoff:3.500A) removed outlier: 6.496A pdb=" N PHE F 267 " --> pdb=" O PHE F 302 " (cutoff:3.500A) removed outlier: 7.462A pdb=" N ASP F 304 " --> pdb=" O PHE F 267 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N ILE F 269 " --> pdb=" O ASP F 304 " (cutoff:3.500A) Processing sheet with id= AD, first strand: chain 'F' and resid 641 through 645 removed outlier: 8.570A pdb=" N VAL F 514 " --> pdb=" O VAL F 617 " (cutoff:3.500A) removed outlier: 6.563A pdb=" N ILE F 619 " --> pdb=" O VAL F 514 " (cutoff:3.500A) removed outlier: 7.865A pdb=" N PHE F 516 " --> pdb=" O ILE F 619 " (cutoff:3.500A) removed outlier: 6.493A pdb=" N GLY F 621 " --> pdb=" O PHE F 516 " (cutoff:3.500A) removed outlier: 8.632A pdb=" N GLY F 518 " --> pdb=" O GLY F 621 " (cutoff:3.500A) removed outlier: 6.501A pdb=" N THR F 623 " --> pdb=" O GLY F 518 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N CYS F 572 " --> pdb=" O PHE F 618 " (cutoff:3.500A) removed outlier: 7.665A pdb=" N ILE F 620 " --> pdb=" O CYS F 572 " (cutoff:3.500A) removed outlier: 5.937A pdb=" N LEU F 574 " --> pdb=" O ILE F 620 " (cutoff:3.500A) removed outlier: 7.721A pdb=" N ALA F 622 " --> pdb=" O LEU F 574 " (cutoff:3.500A) removed outlier: 6.695A pdb=" N PHE F 576 " --> pdb=" O ALA F 622 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N ASN F 538 " --> pdb=" O VAL F 573 " (cutoff:3.500A) removed outlier: 7.353A pdb=" N PHE F 575 " --> pdb=" O ASN F 538 " (cutoff:3.500A) removed outlier: 6.366A pdb=" N ILE F 540 " --> pdb=" O PHE F 575 " (cutoff:3.500A) Processing sheet with id= AE, first strand: chain 'G' and resid 122 through 124 Processing sheet with id= AF, first strand: chain 'G' and resid 196 through 198 Processing sheet with id= AG, first strand: chain 'G' and resid 275 through 277 1294 hydrogen bonds defined for protein. 3612 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: 16.57 Time building geometry restraints manager: 15.47 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 7838 1.33 - 1.45: 7678 1.45 - 1.57: 21674 1.57 - 1.69: 36 1.69 - 1.82: 301 Bond restraints: 37527 Sorted by residual: bond pdb=" C4 ADP D 901 " pdb=" C5 ADP D 901 " ideal model delta sigma weight residual 1.490 1.379 0.111 2.00e-02 2.50e+03 3.07e+01 bond pdb=" C4 ADP C 901 " pdb=" C5 ADP C 901 " ideal model delta sigma weight residual 1.490 1.379 0.111 2.00e-02 2.50e+03 3.07e+01 bond pdb=" C4 ADP B 901 " pdb=" C5 ADP B 901 " ideal model delta sigma weight residual 1.490 1.379 0.111 2.00e-02 2.50e+03 3.06e+01 bond pdb=" C4 ADP F 901 " pdb=" C5 ADP F 901 " ideal model delta sigma weight residual 1.490 1.379 0.111 2.00e-02 2.50e+03 3.06e+01 bond pdb=" C4 ADP A 901 " pdb=" C5 ADP A 901 " ideal model delta sigma weight residual 1.490 1.380 0.110 2.00e-02 2.50e+03 3.02e+01 ... (remaining 37522 not shown) Histogram of bond angle deviations from ideal: 99.11 - 106.48: 1287 106.48 - 113.85: 21085 113.85 - 121.21: 18947 121.21 - 128.58: 9254 128.58 - 135.95: 173 Bond angle restraints: 50746 Sorted by residual: angle pdb=" N LEU G 331 " pdb=" CA LEU G 331 " pdb=" C LEU G 331 " ideal model delta sigma weight residual 111.03 123.96 -12.93 1.11e+00 8.12e-01 1.36e+02 angle pdb=" N ARG G 332 " pdb=" CA ARG G 332 " pdb=" C ARG G 332 " ideal model delta sigma weight residual 109.62 124.29 -14.67 1.50e+00 4.44e-01 9.57e+01 angle pdb=" CA GLY D 591 " pdb=" C GLY D 591 " pdb=" O GLY D 591 " ideal model delta sigma weight residual 122.23 118.60 3.63 6.90e-01 2.10e+00 2.78e+01 angle pdb=" N ARG G 137 " pdb=" CA ARG G 137 " pdb=" C ARG G 137 " ideal model delta sigma weight residual 111.02 117.26 -6.24 1.22e+00 6.72e-01 2.62e+01 angle pdb=" C HIS F 226 " pdb=" N PRO F 227 " pdb=" CA PRO F 227 " ideal model delta sigma weight residual 119.28 124.41 -5.13 1.10e+00 8.26e-01 2.18e+01 ... (remaining 50741 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 35.63: 22929 35.63 - 71.26: 249 71.26 - 106.88: 39 106.88 - 142.51: 10 142.51 - 178.14: 6 Dihedral angle restraints: 23233 sinusoidal: 9775 harmonic: 13458 Sorted by residual: dihedral pdb=" O1B ADP B 901 " pdb=" O3A ADP B 901 " pdb=" PB ADP B 901 " pdb=" PA ADP B 901 " ideal model delta sinusoidal sigma weight residual -60.00 118.14 -178.14 1 2.00e+01 2.50e-03 4.80e+01 dihedral pdb=" O1B ADP C 901 " pdb=" O3A ADP C 901 " pdb=" PB ADP C 901 " pdb=" PA ADP C 901 " ideal model delta sinusoidal sigma weight residual 300.00 125.35 174.65 1 2.00e+01 2.50e-03 4.79e+01 dihedral pdb=" O1B ADP E 901 " pdb=" O3A ADP E 901 " pdb=" PB ADP E 901 " pdb=" PA ADP E 901 " ideal model delta sinusoidal sigma weight residual -60.00 114.35 -174.36 1 2.00e+01 2.50e-03 4.79e+01 ... (remaining 23230 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.097: 5035 0.097 - 0.193: 667 0.193 - 0.290: 20 0.290 - 0.386: 0 0.386 - 0.483: 1 Chirality restraints: 5723 Sorted by residual: chirality pdb=" CA ARG G 332 " pdb=" N ARG G 332 " pdb=" C ARG G 332 " pdb=" CB ARG G 332 " both_signs ideal model delta sigma weight residual False 2.51 2.03 0.48 2.00e-01 2.50e+01 5.83e+00 chirality pdb=" CA THR G 337 " pdb=" N THR G 337 " pdb=" C THR G 337 " pdb=" CB THR G 337 " both_signs ideal model delta sigma weight residual False 2.53 2.28 0.25 2.00e-01 2.50e+01 1.54e+00 chirality pdb=" CA LEU G 331 " pdb=" N LEU G 331 " pdb=" C LEU G 331 " pdb=" CB LEU G 331 " both_signs ideal model delta sigma weight residual False 2.51 2.27 0.24 2.00e-01 2.50e+01 1.50e+00 ... (remaining 5720 not shown) Planarity restraints: 6650 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR A 143 " 0.094 2.00e-02 2.50e+03 5.64e-02 6.35e+01 pdb=" CG TYR A 143 " -0.015 2.00e-02 2.50e+03 pdb=" CD1 TYR A 143 " -0.036 2.00e-02 2.50e+03 pdb=" CD2 TYR A 143 " -0.047 2.00e-02 2.50e+03 pdb=" CE1 TYR A 143 " -0.045 2.00e-02 2.50e+03 pdb=" CE2 TYR A 143 " -0.037 2.00e-02 2.50e+03 pdb=" CZ TYR A 143 " -0.010 2.00e-02 2.50e+03 pdb=" OH TYR A 143 " 0.096 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB HIS F 226 " 0.046 2.00e-02 2.50e+03 3.43e-02 1.77e+01 pdb=" CG HIS F 226 " -0.053 2.00e-02 2.50e+03 pdb=" ND1 HIS F 226 " -0.022 2.00e-02 2.50e+03 pdb=" CD2 HIS F 226 " -0.021 2.00e-02 2.50e+03 pdb=" CE1 HIS F 226 " 0.026 2.00e-02 2.50e+03 pdb=" NE2 HIS F 226 " 0.023 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LEU G 331 " -0.019 2.00e-02 2.50e+03 4.14e-02 1.71e+01 pdb=" C LEU G 331 " 0.071 2.00e-02 2.50e+03 pdb=" O LEU G 331 " -0.028 2.00e-02 2.50e+03 pdb=" N ARG G 332 " -0.025 2.00e-02 2.50e+03 ... (remaining 6647 not shown) Histogram of nonbonded interaction distances: 2.30 - 2.82: 10396 2.82 - 3.34: 35192 3.34 - 3.86: 61264 3.86 - 4.38: 74724 4.38 - 4.90: 120996 Nonbonded interactions: 302572 Sorted by model distance: nonbonded pdb=" NZ LYS F 211 " pdb=" O ALA F 570 " model vdw 2.300 2.520 nonbonded pdb=" OD2 ASP B 368 " pdb=" NZ LYS B 565 " model vdw 2.398 2.520 nonbonded pdb=" OD1 ASP E 35 " pdb=" N ASN E 36 " model vdw 2.407 2.520 nonbonded pdb=" OD2 ASP E 368 " pdb=" NZ LYS E 565 " model vdw 2.416 2.520 nonbonded pdb=" NZ LYS F 512 " pdb=" O GLY F 637 " model vdw 2.423 2.520 ... (remaining 302567 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' } 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: 8.260 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.030 Extract box with map and model: 15.630 Check model and map are aligned: 0.520 Set scattering table: 0.290 Process input model: 100.640 Find NCS groups from input model: 2.230 Set up NCS constraints: 0.240 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:2.790 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 130.640 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6181 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 : 0.011 0.111 37527 Z= 0.701 Angle : 0.871 14.675 50746 Z= 0.534 Chirality : 0.059 0.483 5723 Planarity : 0.004 0.084 6650 Dihedral : 12.275 178.140 14503 Min Nonbonded Distance : 2.300 Molprobity Statistics. All-atom Clashscore : 0.67 Ramachandran Plot: Outliers : 0.04 % Allowed : 1.79 % Favored : 98.17 % Rotamer: Outliers : 0.10 % Allowed : 0.63 % Favored : 99.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.35 (0.11), residues: 4639 helix: -0.23 (0.10), residues: 2063 sheet: 0.67 (0.17), residues: 774 loop : 0.95 (0.14), residues: 1802 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1402 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1398 time to evaluate : 4.116 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 outliers start: 4 outliers final: 0 residues processed: 1402 average time/residue: 0.6152 time to fit residues: 1330.2128 Evaluate side-chains 695 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 695 time to evaluate : 4.562 Switching outliers to nearest non-outliers outliers start: 0 outliers final: 0 residues processed: 0 time to fit residues: 6.1494 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 466 random chunks: chunk 393 optimal weight: 0.5980 chunk 353 optimal weight: 1.9990 chunk 195 optimal weight: 5.9990 chunk 120 optimal weight: 1.9990 chunk 238 optimal weight: 0.9980 chunk 188 optimal weight: 7.9990 chunk 365 optimal weight: 1.9990 chunk 141 optimal weight: 2.9990 chunk 222 optimal weight: 1.9990 chunk 271 optimal weight: 0.9990 chunk 423 optimal weight: 0.6980 overall best weight: 1.0584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 404 HIS A 494 GLN A 641 GLN A 660 ASN ** B 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 443 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 460 ASN ** B 568 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 603 GLN B 660 ASN C 183 HIS ** C 494 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 641 GLN C 660 ASN D 327 GLN D 404 HIS D 660 ASN D 735 HIS E 260 ASN E 317 HIS E 443 ASN E 602 ASN E 660 ASN F 226 HIS F 660 ASN ** F 760 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 763 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6486 moved from start: 0.3488 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.059 37527 Z= 0.215 Angle : 0.686 13.639 50746 Z= 0.330 Chirality : 0.046 0.206 5723 Planarity : 0.005 0.038 6650 Dihedral : 10.112 179.928 5191 Min Nonbonded Distance : 2.038 Molprobity Statistics. All-atom Clashscore : 8.98 Ramachandran Plot: Outliers : 0.09 % Allowed : 1.14 % Favored : 98.77 % Rotamer: Outliers : 2.64 % Allowed : 10.90 % Favored : 86.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.25 (0.12), residues: 4639 helix: 0.83 (0.11), residues: 2039 sheet: 0.55 (0.17), residues: 826 loop : 1.28 (0.15), residues: 1774 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 900 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 105 poor density : 795 time to evaluate : 4.374 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 outliers start: 105 outliers final: 49 residues processed: 857 average time/residue: 0.5076 time to fit residues: 701.8005 Evaluate side-chains 667 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 618 time to evaluate : 4.090 Switching outliers to nearest non-outliers outliers start: 49 outliers final: 0 residues processed: 49 average time/residue: 0.3659 time to fit residues: 38.0464 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 466 random chunks: chunk 235 optimal weight: 0.8980 chunk 131 optimal weight: 10.0000 chunk 352 optimal weight: 9.9990 chunk 288 optimal weight: 10.0000 chunk 116 optimal weight: 0.0040 chunk 423 optimal weight: 0.0570 chunk 457 optimal weight: 20.0000 chunk 377 optimal weight: 0.0570 chunk 420 optimal weight: 6.9990 chunk 144 optimal weight: 10.0000 chunk 340 optimal weight: 0.9990 overall best weight: 0.4030 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 404 HIS A 568 GLN A 602 ASN ** B 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 183 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 215 GLN ** B 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 443 ASN B 460 ASN B 680 ASN ** C 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 494 GLN C 641 GLN C 680 ASN ** D 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 226 HIS ** D 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 536 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 735 HIS E 260 ASN E 337 GLN F 340 HIS F 680 ASN ** F 760 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 763 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6480 moved from start: 0.4119 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 37527 Z= 0.169 Angle : 0.630 11.801 50746 Z= 0.299 Chirality : 0.045 0.204 5723 Planarity : 0.004 0.065 6650 Dihedral : 9.557 173.280 5191 Min Nonbonded Distance : 2.064 Molprobity Statistics. All-atom Clashscore : 8.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.44 % Favored : 98.56 % Rotamer: Outliers : 1.76 % Allowed : 12.99 % Favored : 85.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.40 (0.12), residues: 4639 helix: 1.04 (0.11), residues: 2036 sheet: 0.67 (0.17), residues: 820 loop : 1.21 (0.16), residues: 1783 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 731 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 661 time to evaluate : 4.552 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 outliers start: 70 outliers final: 31 residues processed: 706 average time/residue: 0.4844 time to fit residues: 557.5397 Evaluate side-chains 599 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 568 time to evaluate : 3.937 Switching outliers to nearest non-outliers outliers start: 31 outliers final: 0 residues processed: 31 average time/residue: 0.3301 time to fit residues: 25.0394 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 466 random chunks: chunk 418 optimal weight: 10.0000 chunk 318 optimal weight: 0.9980 chunk 220 optimal weight: 0.9980 chunk 46 optimal weight: 7.9990 chunk 202 optimal weight: 6.9990 chunk 284 optimal weight: 8.9990 chunk 425 optimal weight: 9.9990 chunk 450 optimal weight: 8.9990 chunk 222 optimal weight: 5.9990 chunk 403 optimal weight: 0.5980 chunk 121 optimal weight: 1.9990 overall best weight: 2.1184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 285 ASN ** A 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 443 ASN ** A 494 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 602 ASN A 616 ASN ** B 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 460 ASN C 90 ASN ** C 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 641 GLN ** D 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 536 GLN D 735 HIS E 384 HIS E 760 GLN F 24 ASN ** F 340 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 384 HIS F 406 HIS ** F 760 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 763 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6650 moved from start: 0.4635 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.057 37527 Z= 0.250 Angle : 0.646 11.722 50746 Z= 0.306 Chirality : 0.045 0.182 5723 Planarity : 0.004 0.045 6650 Dihedral : 9.277 179.043 5191 Min Nonbonded Distance : 2.140 Molprobity Statistics. All-atom Clashscore : 10.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.64 % Favored : 98.36 % Rotamer: Outliers : 2.04 % Allowed : 14.33 % Favored : 83.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.33 (0.12), residues: 4639 helix: 0.99 (0.11), residues: 2087 sheet: 0.77 (0.18), residues: 772 loop : 1.07 (0.16), residues: 1780 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 708 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 81 poor density : 627 time to evaluate : 4.347 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 outliers start: 81 outliers final: 41 residues processed: 664 average time/residue: 0.4953 time to fit residues: 535.1952 Evaluate side-chains 588 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 547 time to evaluate : 4.514 Switching outliers to nearest non-outliers outliers start: 41 outliers final: 0 residues processed: 41 average time/residue: 0.3631 time to fit residues: 34.2108 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 466 random chunks: chunk 375 optimal weight: 3.9990 chunk 255 optimal weight: 0.5980 chunk 6 optimal weight: 2.9990 chunk 335 optimal weight: 4.9990 chunk 185 optimal weight: 9.9990 chunk 384 optimal weight: 5.9990 chunk 311 optimal weight: 0.8980 chunk 0 optimal weight: 4.9990 chunk 230 optimal weight: 5.9990 chunk 404 optimal weight: 6.9990 chunk 113 optimal weight: 9.9990 overall best weight: 2.6986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 90 ASN A 226 HIS ** A 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 406 HIS A 536 GLN ** B 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 183 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 317 HIS ** B 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 406 HIS B 421 GLN B 460 ASN ** C 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 199 ASN ** C 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 660 ASN ** D 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 660 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 735 HIS D 763 GLN ** E 337 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 406 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 460 ASN ** F 183 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 340 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 760 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6740 moved from start: 0.5125 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.073 37527 Z= 0.293 Angle : 0.668 10.947 50746 Z= 0.318 Chirality : 0.046 0.167 5723 Planarity : 0.005 0.049 6650 Dihedral : 8.738 158.285 5191 Min Nonbonded Distance : 2.146 Molprobity Statistics. All-atom Clashscore : 11.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.90 % Favored : 98.10 % Rotamer: Outliers : 1.76 % Allowed : 15.99 % Favored : 82.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.20 (0.12), residues: 4639 helix: 0.92 (0.11), residues: 2106 sheet: 0.86 (0.18), residues: 732 loop : 0.87 (0.15), residues: 1801 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 673 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 70 poor density : 603 time to evaluate : 3.990 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 outliers start: 70 outliers final: 33 residues processed: 647 average time/residue: 0.4882 time to fit residues: 518.7379 Evaluate side-chains 558 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 33 poor density : 525 time to evaluate : 4.506 Switching outliers to nearest non-outliers outliers start: 33 outliers final: 0 residues processed: 33 average time/residue: 0.3956 time to fit residues: 30.4856 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 466 random chunks: chunk 151 optimal weight: 5.9990 chunk 405 optimal weight: 0.7980 chunk 89 optimal weight: 5.9990 chunk 264 optimal weight: 9.9990 chunk 111 optimal weight: 1.9990 chunk 450 optimal weight: 0.9990 chunk 374 optimal weight: 5.9990 chunk 208 optimal weight: 3.9990 chunk 37 optimal weight: 0.9980 chunk 149 optimal weight: 0.1980 chunk 236 optimal weight: 3.9990 overall best weight: 0.9984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 183 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 460 ASN C 115 HIS ** C 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 616 ASN ** D 660 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 735 HIS ** E 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 337 GLN ** F 340 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 641 GLN ** F 760 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6678 moved from start: 0.5309 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 37527 Z= 0.181 Angle : 0.629 11.208 50746 Z= 0.294 Chirality : 0.044 0.178 5723 Planarity : 0.004 0.049 6650 Dihedral : 8.245 149.263 5191 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 10.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.72 % Favored : 98.28 % Rotamer: Outliers : 1.06 % Allowed : 17.25 % Favored : 81.69 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.28 (0.13), residues: 4639 helix: 1.03 (0.11), residues: 2106 sheet: 0.66 (0.18), residues: 784 loop : 0.99 (0.16), residues: 1749 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 628 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 42 poor density : 586 time to evaluate : 4.770 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 outliers start: 42 outliers final: 23 residues processed: 610 average time/residue: 0.4936 time to fit residues: 495.5081 Evaluate side-chains 553 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 23 poor density : 530 time to evaluate : 4.288 Switching outliers to nearest non-outliers outliers start: 23 outliers final: 0 residues processed: 23 average time/residue: 0.4020 time to fit residues: 23.1962 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 466 random chunks: chunk 434 optimal weight: 20.0000 chunk 50 optimal weight: 5.9990 chunk 256 optimal weight: 7.9990 chunk 329 optimal weight: 8.9990 chunk 255 optimal weight: 5.9990 chunk 379 optimal weight: 0.6980 chunk 251 optimal weight: 8.9990 chunk 449 optimal weight: 8.9990 chunk 281 optimal weight: 0.4980 chunk 273 optimal weight: 9.9990 chunk 207 optimal weight: 4.9990 overall best weight: 3.6386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 199 ASN ** A 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 183 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 215 GLN ** B 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 460 ASN B 616 ASN ** C 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 199 ASN ** C 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 443 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 285 ASN D 387 ASN ** D 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 660 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 735 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 406 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 533 ASN ** F 183 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 340 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 760 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6839 moved from start: 0.5718 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.065 37527 Z= 0.362 Angle : 0.715 11.844 50746 Z= 0.343 Chirality : 0.047 0.205 5723 Planarity : 0.005 0.050 6650 Dihedral : 8.294 152.169 5191 Min Nonbonded Distance : 2.070 Molprobity Statistics. All-atom Clashscore : 13.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.46 % Favored : 97.54 % Rotamer: Outliers : 1.44 % Allowed : 18.01 % Favored : 80.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.87 (0.12), residues: 4639 helix: 0.82 (0.11), residues: 2099 sheet: 0.29 (0.18), residues: 762 loop : 0.66 (0.15), residues: 1778 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 604 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 57 poor density : 547 time to evaluate : 4.276 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 outliers start: 57 outliers final: 36 residues processed: 573 average time/residue: 0.4938 time to fit residues: 463.6056 Evaluate side-chains 535 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 36 poor density : 499 time to evaluate : 4.268 Switching outliers to nearest non-outliers outliers start: 36 outliers final: 0 residues processed: 36 average time/residue: 0.3606 time to fit residues: 30.3323 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 466 random chunks: chunk 277 optimal weight: 0.8980 chunk 179 optimal weight: 2.9990 chunk 268 optimal weight: 0.9990 chunk 135 optimal weight: 0.9990 chunk 88 optimal weight: 8.9990 chunk 87 optimal weight: 6.9990 chunk 285 optimal weight: 4.9990 chunk 306 optimal weight: 5.9990 chunk 222 optimal weight: 0.7980 chunk 41 optimal weight: 3.9990 chunk 353 optimal weight: 10.0000 overall best weight: 1.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 199 ASN ** A 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 115 HIS B 183 HIS B 460 ASN B 660 ASN C 91 ASN ** C 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 443 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 90 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 616 ASN D 660 ASN ** D 735 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 340 HIS ** E 406 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 199 ASN ** F 340 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 533 ASN F 660 ASN F 760 GLN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6752 moved from start: 0.5824 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 37527 Z= 0.198 Angle : 0.652 12.922 50746 Z= 0.308 Chirality : 0.045 0.209 5723 Planarity : 0.004 0.050 6650 Dihedral : 7.758 148.984 5191 Min Nonbonded Distance : 2.143 Molprobity Statistics. All-atom Clashscore : 11.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.88 % Favored : 98.12 % Rotamer: Outliers : 0.48 % Allowed : 18.38 % Favored : 81.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.00 (0.13), residues: 4639 helix: 0.94 (0.12), residues: 2106 sheet: 0.31 (0.18), residues: 759 loop : 0.74 (0.16), residues: 1774 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 583 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 564 time to evaluate : 4.569 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 outliers start: 19 outliers final: 12 residues processed: 572 average time/residue: 0.4917 time to fit residues: 466.1080 Evaluate side-chains 528 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 12 poor density : 516 time to evaluate : 4.209 Switching outliers to nearest non-outliers outliers start: 12 outliers final: 0 residues processed: 12 average time/residue: 0.3484 time to fit residues: 13.6795 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 466 random chunks: chunk 408 optimal weight: 2.9990 chunk 430 optimal weight: 10.0000 chunk 392 optimal weight: 0.9990 chunk 418 optimal weight: 10.0000 chunk 251 optimal weight: 10.0000 chunk 182 optimal weight: 9.9990 chunk 328 optimal weight: 0.1980 chunk 128 optimal weight: 9.9990 chunk 378 optimal weight: 6.9990 chunk 395 optimal weight: 0.7980 chunk 417 optimal weight: 7.9990 overall best weight: 2.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 115 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 460 ASN B 538 ASN C 199 ASN ** C 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 443 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 660 ASN ** D 735 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 760 GLN ** E 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 406 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 183 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 340 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6812 moved from start: 0.6031 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 37527 Z= 0.269 Angle : 0.687 13.922 50746 Z= 0.325 Chirality : 0.046 0.241 5723 Planarity : 0.005 0.051 6650 Dihedral : 7.473 150.202 5191 Min Nonbonded Distance : 2.082 Molprobity Statistics. All-atom Clashscore : 13.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.54 % Favored : 97.46 % Rotamer: Outliers : 0.60 % Allowed : 19.59 % Favored : 79.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.88 (0.13), residues: 4639 helix: 0.87 (0.11), residues: 2108 sheet: 0.22 (0.18), residues: 761 loop : 0.67 (0.16), residues: 1770 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 559 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 24 poor density : 535 time to evaluate : 3.532 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 outliers start: 24 outliers final: 15 residues processed: 547 average time/residue: 0.4778 time to fit residues: 434.6846 Evaluate side-chains 523 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 15 poor density : 508 time to evaluate : 3.235 Switching outliers to nearest non-outliers outliers start: 15 outliers final: 0 residues processed: 15 average time/residue: 0.3447 time to fit residues: 13.4663 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 466 random chunks: chunk 274 optimal weight: 0.0170 chunk 442 optimal weight: 10.0000 chunk 270 optimal weight: 3.9990 chunk 209 optimal weight: 9.9990 chunk 307 optimal weight: 1.9990 chunk 464 optimal weight: 5.9990 chunk 427 optimal weight: 3.9990 chunk 369 optimal weight: 7.9990 chunk 38 optimal weight: 5.9990 chunk 285 optimal weight: 10.0000 chunk 226 optimal weight: 20.0000 overall best weight: 3.2026 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 384 HIS ** A 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 115 HIS ** B 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 460 ASN B 602 ASN ** C 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 443 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 660 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 735 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 327 GLN ** E 406 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 183 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 340 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 641 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6865 moved from start: 0.6267 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.071 37527 Z= 0.327 Angle : 0.729 14.657 50746 Z= 0.349 Chirality : 0.047 0.279 5723 Planarity : 0.005 0.099 6650 Dihedral : 7.430 151.552 5191 Min Nonbonded Distance : 2.055 Molprobity Statistics. All-atom Clashscore : 14.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.63 % Favored : 97.37 % Rotamer: Outliers : 0.43 % Allowed : 19.89 % Favored : 79.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.62 (0.12), residues: 4639 helix: 0.72 (0.11), residues: 2105 sheet: 0.03 (0.18), residues: 767 loop : 0.47 (0.15), residues: 1767 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 9278 Ramachandran restraints generated. 4639 Oldfield, 0 Emsley, 4639 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 538 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 17 poor density : 521 time to evaluate : 3.727 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash outliers start: 17 outliers final: 9 residues processed: 526 average time/residue: 0.4217 time to fit residues: 369.1567 Evaluate side-chains 506 residues out of total 3971 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 497 time to evaluate : 3.727 Switching outliers to nearest non-outliers outliers start: 9 outliers final: 0 residues processed: 9 average time/residue: 0.2797 time to fit residues: 9.1441 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 466 random chunks: chunk 293 optimal weight: 10.0000 chunk 393 optimal weight: 0.8980 chunk 113 optimal weight: 5.9990 chunk 340 optimal weight: 4.9990 chunk 54 optimal weight: 0.0570 chunk 102 optimal weight: 4.9990 chunk 370 optimal weight: 2.9990 chunk 154 optimal weight: 0.0070 chunk 380 optimal weight: 1.9990 chunk 46 optimal weight: 0.9990 chunk 68 optimal weight: 0.7980 overall best weight: 0.5518 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 660 ASN B 460 ASN ** C 327 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 443 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 103 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 401 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 660 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 735 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 260 ASN E 327 GLN E 660 ASN ** F 340 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4138 r_free = 0.4138 target = 0.142327 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3725 r_free = 0.3725 target = 0.111559 restraints weight = 78780.104| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3746 r_free = 0.3746 target = 0.114281 restraints weight = 39600.649| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3758 r_free = 0.3758 target = 0.115354 restraints weight = 24787.998| |-----------------------------------------------------------------------------| r_work (final): 0.3756 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7781 moved from start: 0.6296 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 37527 Z= 0.177 Angle : 0.677 14.324 50746 Z= 0.317 Chirality : 0.045 0.262 5723 Planarity : 0.005 0.089 6650 Dihedral : 6.988 147.582 5191 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 12.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.94 % Favored : 98.06 % Rotamer: Outliers : 0.25 % Allowed : 20.30 % Favored : 79.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 7.82 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.86 (0.13), residues: 4639 helix: 0.86 (0.12), residues: 2118 sheet: 0.16 (0.18), residues: 763 loop : 0.65 (0.16), residues: 1758 Origin is already at (0, 0, 0), no shifts will be applied Sorry: Reduce crashed with command 'molprobity.reduce -oh -his -flip -keep -allalt -limit120 -pen9999 -'. Dumping stdin to file 'reduce_fail.pdb'. Return code: -15 Dumping stderr: Processing file: --standard input-- Building His ring NH Hydrogens. Building or keeping OH & SH Hydrogens. Rotating existing OH & SH Hydrogens *WARNING*: Residues ILE 707 and VAL 728 in chain A appear unbonded and will be treated as a chain break *WARNING*: Residues ILE 707 and VAL 728 in chain A appear unbonded and will be treated as a chain break *WARNING*: Residues ILE 707 and VAL 728 in chain B appear unbonded and will be treated as a chain break *WARNING*: Residues ILE 707 and VAL 728 in chain B appear unbonded and will be treated as a chain break *WARNING*: Residues ILE 707 and VAL 728 in chain C appear unbonded and will be treated as a chain break *WARNING*: Residues ILE 707 and VAL 728 in chain C appear unbonded and will be treated as a chain break *WARNING*: Residues ILE 707 and VAL 728 in chain D appear unbonded and will be treated as a chain break *WARNING*: Residues ILE 707 and VAL 728 in chain D appear unbonded and will be treated as a chain break *WARNING*: Residues ILE 707 and VAL 728 in chain E appear unbonded and will be treated as a chain break *WARNING*: Residues ILE 707 and VAL 728 in chain E appear unbonded and will be treated as a chain break *WARNING*: Residues ILE 707 and VAL 728 in chain F appear unbonded and will be treated as a chain break *WARNING*: Residues ILE 707 and VAL 728 in chain F appear unbonded and will be treated as a chain break *WARNING*: Residues SER 68 and VAL 121 in chain G appear unbonded and will be treated as a chain break *WARNING*: Residues SER 68 and VAL 121 in chain G appear unbonded and will be treated as a chain break WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN62 from ADP will be treated as hydrogen WARNING: atom HN61 from ADP will be treated as hydrogen VDW dot density = 16/A^2 Orientation penalty scale = 9999 (999900%) Eliminate contacts within 3 bonds. Ignore atoms with |occupancy| <= 0.01 during adjustments. Waters ignored if B-Factor >= 40 or |occupancy| < 0.66 Aromatic rings in amino acids accept hydrogen bonds. Flipping Asn, Gln and His groups. For each flip state, bumps where gap is more than 0.4A are indicated with '!'. Rotating NH3 Hydrogens. Not processing Met methyls. Singles(size 1056): A 24 ASN : A 33 ASN : A 37 SER OG : A 40 SER OG : A 42 SER OG : A 43 GLN : A 45 LYS NZ : A 50 GLN : A 56 THR OG1 : A 62 LYS NZ : A 63 LYS NZ : A 69 CYS SG : A 73 SER OG : A 76 THR OG1 : A 77 CYS SG : A 78 SER OG : A 81 LYS NZ : A 90 ASN : A 91 ASN : A 101 SER OG : A 109 LYS NZ : A 110 TYR OH : A 112 LYS NZ : A 122 THR OG1 : A 127 THR OG1 : A 129 ASN : A 134 TYR OH : A 136 LYS NZ : A 143 TYR OH : A 164 LYS NZ : A 168 THR OG1 : A 174 CYS SG : A 180 THR OG1 : A 184 CYS SG : A 190 LYS NZ : A 203 TYR OH : A 209 CYS SG : A 211 LYS NZ : A 212 GLN : A 215 GLN : A 217 LYS NZ : A 226 HIS : A 231 LYS NZ : A 236 LYS NZ : A 249 THR OG1 : A 251 LYS NZ : A 252 THR OG1 : A 260 ASN : A 262 THR OG1 : A 270 ASN : A 276 SER OG : A 277 LYS NZ : A 282 SER OG : A 285 ASN : A 295 LYS NZ : A 296 ASN : A 312 LYS NZ : A 315 LYS NZ : A 316 THR OG1 : A 317 HIS : A 326 SER OG : A 327 GLN : A 330 THR OG1 : A 336 LYS NZ : A 337 GLN : A 340 HIS : A 347 THR OG1 : A 348 ASN : A 351 ASN : A 352 SER OG : A 375 THR OG1 : A 382 GLN : A 385 THR OG1 : A 386 LYS NZ : A 387 ASN : A 389 LYS NZ : A 398 GLN : A 401 ASN : A 403 THR OG1 : A 404 HIS : A 415 CYS SG : A 416 SER OG : A 421 GLN : A 425 LYS NZ : A 426 LYS NZ : A 436 THR OG1 : A 443 ASN : A 444 SER OG : A 448 THR OG1 : A 457 SER OG : A 458 GLN : A 460 ASN : A 462 SER OG : A 473 GLN : A 475 THR OG1 : A 486 LYS NZ : A 490 GLN : A 494 GLN : A 495 TYR OH : A 505 LYS NZ : A 509 THR OG1 : A 511 SER OG : A 512 LYS NZ : A 517 TYR OH : A 522 CYS SG : A 525 THR OG1 : A 529 LYS NZ : A 533 ASN : A 535 CYS SG : A 536 GLN : A 538 ASN : A 541 SER OG : A 543 LYS NZ : A 549 THR OG1 : A 555 SER OG : A 558 ASN : A 572 CYS SG : A 581 SER OG : A 584 LYS NZ : A 589 ASN : A 606 THR OG1 : A 612 SER OG : A 613 THR OG1 : A 614 LYS NZ : A 615 LYS NZ : A 616 ASN : A 623 THR OG1 : A 641 GLN : A 644 TYR OH : A 651 LYS NZ : A 652 SER OG : A 658 LYS NZ : A 663 LYS NZ : A 664 SER OG : A 668 LYS NZ : A 677 LYS NZ : A 679 THR OG1 : A 680 ASN : A 683 SER OG : A 691 CYS SG : A 692 GLN : A 695 CYS SG : A 696 LYS NZ : A 705 SER OG : A 735 HIS : A 746 SER OG : A 748 SER OG : A 750 ASN : A 754 LYS NZ : A 755 TYR OH : A 760 GLN : A 761 THR OG1 : A 763 GLN : A 901 ADP O3' : A 902 ADP O2' : A 902 ADP O3' : B 24 ASN : B 33 ASN : B 37 SER OG : B 40 SER OG : B 42 SER OG : B 43 GLN : B 45 LYS NZ : B 50 GLN : B 56 THR OG1 : B 60 LYS NZ : B 62 LYS NZ : B 63 LYS NZ : B 69 CYS SG : B 73 SER OG : B 76 THR OG1 : B 77 CYS SG : B 78 SER OG : B 81 LYS NZ : B 90 ASN : B 91 ASN : B 101 SER OG : B 103 GLN : B 109 LYS NZ : B 110 TYR OH : B 112 LYS NZ : B 122 THR OG1 : B 127 THR OG1 : B 129 ASN : B 134 TYR OH : B 136 LYS NZ : B 138 TYR OH : B 143 TYR OH : B 164 LYS NZ : B 168 THR OG1 : B 174 CYS SG : B 180 THR OG1 : B 184 CYS SG : B 190 LYS NZ : B 197 SER OG : B 199 ASN : B 203 TYR OH : B 209 CYS SG : B 212 GLN : B 217 LYS NZ : B 226 HIS : B 231 LYS NZ : B 236 LYS NZ : B 249 THR OG1 : B 251 LYS NZ : B 252 THR OG1 : B 260 ASN : B 262 THR OG1 : B 270 ASN : B 276 SER OG : B 277 LYS NZ : B 282 SER OG : B 284 SER OG : B 285 ASN : B 288 LYS NZ : B 295 LYS NZ : B 296 ASN : B 312 LYS NZ : B 315 LYS NZ : B 316 THR OG1 : B 317 HIS : B 326 SER OG : B 327 GLN : B 330 THR OG1 : B 336 LYS NZ : B 337 GLN : B 340 HIS : B 347 THR OG1 : B 348 ASN : B 351 ASN : B 352 SER OG : B 375 THR OG1 : B 382 GLN : B 385 THR OG1 : B 386 LYS NZ : B 387 ASN : B 389 LYS NZ : B 398 GLN : B 401 ASN : B 403 THR OG1 : B 404 HIS : B 415 CYS SG : B 416 SER OG : B 421 GLN : B 425 LYS NZ : B 426 LYS NZ : B 436 THR OG1 : B 443 ASN : B 444 SER OG : B 448 THR OG1 : B 457 SER OG : B 458 GLN : B 460 ASN : B 462 SER OG : B 467 THR OG1 : B 473 GLN : B 475 THR OG1 : B 486 LYS NZ : B 490 GLN : B 494 GLN : B 495 TYR OH : B 505 LYS NZ : B 509 THR OG1 : B 511 SER OG : B 512 LYS NZ : B 517 TYR OH : B 522 CYS SG : B 525 THR OG1 : B 529 LYS NZ : B 533 ASN : B 535 CYS SG : B 536 GLN : B 538 ASN : B 555 SER OG : B 558 ASN : B 565 LYS NZ : B 572 CYS SG : B 581 SER OG : B 584 LYS NZ : B 589 ASN : B 603 GLN : B 606 THR OG1 : B 612 SER OG : B 613 THR OG1 : B 614 LYS NZ : B 615 LYS NZ : B 616 ASN : B 623 THR OG1 : B 641 GLN : B 644 TYR OH : B 651 LYS NZ : B 652 SER OG : B 658 LYS NZ : B 663 LYS NZ : B 664 SER OG : B 668 LYS NZ : B 677 LYS NZ : B 679 THR OG1 : B 680 ASN : B 683 SER OG : B 691 CYS SG : B 692 GLN : B 695 CYS SG : B 696 LYS NZ : B 702 SER OG : B 705 SER OG : B 735 HIS : B 746 SER OG : B 748 SER OG : B 750 ASN : B 754 LYS NZ : B 755 TYR OH : B 760 GLN : B 761 THR OG1 : B 763 GLN : B 901 ADP O3' : B 902 ADP O3' : C 24 ASN : C 33 ASN : C 37 SER OG : C 40 SER OG : C 45 LYS NZ : C 50 GLN : C 56 THR OG1 : C 60 LYS NZ : C 62 LYS NZ : C 63 LYS NZ : C 69 CYS SG : C 73 SER OG : C 76 THR OG1 : C 77 CYS SG : C 78 SER OG : C 81 LYS NZ : C 90 ASN : C 91 ASN : C 101 SER OG : C 103 GLN : C 105 CYS SG : C 109 LYS NZ : C 110 TYR OH : C 112 LYS NZ : C 115 HIS : C 122 THR OG1 : C 129 ASN : C 134 TYR OH : C 136 LYS NZ : C 138 TYR OH : C 143 TYR OH : C 148 LYS NZ : C 164 LYS NZ : C 168 THR OG1 : C 171 SER OG : C 173 TYR OH : C 174 CYS SG : C 180 THR OG1 : C 183 HIS : C 184 CYS SG : C 190 LYS NZ : C 197 SER OG : C 199 ASN : C 203 TYR OH : C 209 CYS SG : C 211 LYS NZ : C 212 GLN : C 215 GLN : C 217 LYS NZ : C 226 HIS : C 236 LYS NZ : C 244 TYR OH : C 249 THR OG1 : C 251 LYS NZ : C 252 THR OG1 : C 260 ASN : C 262 THR OG1 : C 270 ASN : C 276 SER OG : C 277 LYS NZ : C 282 SER OG : C 284 SER OG : C 285 ASN : C 288 LYS NZ : C 295 LYS NZ : C 296 ASN : C 312 LYS NZ : C 315 LYS NZ : C 316 THR OG1 : C 317 HIS : C 326 SER OG : C 327 GLN : C 330 THR OG1 : C 336 LYS NZ : C 337 GLN : C 347 THR OG1 : C 348 ASN : C 351 ASN : C 352 SER OG : C 375 THR OG1 : C 382 GLN : C 385 THR OG1 : C 386 LYS NZ : C 387 ASN : C 389 LYS NZ : C 398 GLN : C 401 ASN : C 403 THR OG1 : C 404 HIS : C 415 CYS SG : C 416 SER OG : C 421 GLN : C 425 LYS NZ : C 443 ASN : C 448 THR OG1 : C 457 SER OG : C 458 GLN : C 460 ASN : C 462 SER OG : C 467 THR OG1 : C 473 GLN : C 475 THR OG1 : C 486 LYS NZ : C 495 TYR OH : C 499 HIS : C 502 LYS NZ : C 505 LYS NZ : C 511 SER OG : C 517 TYR OH : C 522 CYS SG : C 524 LYS NZ : C 525 THR OG1 : C 529 LYS NZ : C 533 ASN : C 535 CYS SG : C 536 GLN : C 538 ASN : C 541 SER OG : C 543 LYS NZ : C 555 SER OG : C 558 ASN : C 565 LYS NZ : C 568 GLN : C 572 CYS SG : C 581 SER OG : C 584 LYS NZ : C 589 ASN : C 606 THR OG1 : C 612 SER OG : C 614 LYS NZ : C 615 LYS NZ : C 616 ASN : C 623 THR OG1 : C 641 GLN : C 644 TYR OH : C 651 LYS NZ : C 652 SER OG : C 658 LYS NZ : C 663 LYS NZ : C 664 SER OG : C 668 LYS NZ : C 677 LYS NZ : C 679 THR OG1 : C 680 ASN : C 683 SER OG : C 692 GLN : C 695 CYS SG : C 696 LYS NZ : C 702 SER OG : C 705 SER OG : C 735 HIS : C 746 SER OG : C 748 SER OG : C 750 ASN : C 754 LYS NZ : C 760 GLN : C 761 THR OG1 : C 763 GLN : C 901 ADP O3' : C 902 ADP O2' : C 902 ADP O3' : D 24 ASN : D 33 ASN : D 37 SER OG : D 40 SER OG : D 42 SER OG : D 43 GLN : D 45 LYS NZ : D 50 GLN : D 56 THR OG1 : D 60 LYS NZ : D 62 LYS NZ : D 63 LYS NZ : D 69 CYS SG : D 73 SER OG : D 76 THR OG1 : D 77 CYS SG : D 78 SER OG : D 81 LYS NZ : D 90 ASN : D 91 ASN : D 101 SER OG : D 103 GLN : D 105 CYS SG : D 109 LYS NZ : D 110 TYR OH : D 112 LYS NZ : D 115 HIS : D 122 THR OG1 : D 129 ASN : D 134 TYR OH : D 136 LYS NZ : D 138 TYR OH : D 143 TYR OH : D 148 LYS NZ : D 164 LYS NZ : D 168 THR OG1 : D 171 SER OG : D 173 TYR OH : D 174 CYS SG : D 180 THR OG1 : D 183 HIS : D 184 CYS SG : D 190 LYS NZ : D 197 SER OG : D 199 ASN : D 203 TYR OH : D 209 CYS SG : D 211 LYS NZ : D 212 GLN : D 215 GLN : D 217 LYS NZ : D 226 HIS : D 231 LYS NZ : D 236 LYS NZ : D 249 THR OG1 : D 251 LYS NZ : D 252 THR OG1 : D 260 ASN : D 262 THR OG1 : D 270 ASN : D 276 SER OG : D 277 LYS NZ : D 282 SER OG : D 284 SER OG : D 285 ASN : D 288 LYS NZ : D 295 LYS NZ : D 296 ASN : D 312 LYS NZ : D 315 LYS NZ : D 316 THR OG1 : D 317 HIS : D 326 SER OG : D 327 GLN : D 330 THR OG1 : D 336 LYS NZ : D 337 GLN : D 340 HIS : D 347 THR OG1 : D 348 ASN : D 351 ASN : D 352 SER OG : D 375 THR OG1 : D 382 GLN : D 385 THR OG1 : D 386 LYS NZ : D 387 ASN : D 389 LYS NZ : D 398 GLN : D 401 ASN : D 403 THR OG1 : D 404 HIS : D 415 CYS SG : D 416 SER OG : D 421 GLN : D 425 LYS NZ : D 426 LYS NZ : D 443 ASN : D 444 SER OG : D 448 THR OG1 : D 460 ASN : D 462 SER OG : D 467 THR OG1 : D 473 GLN : D 475 THR OG1 : D 486 LYS NZ : D 490 GLN : D 494 GLN : D 495 TYR OH : D 505 LYS NZ : D 512 LYS NZ : D 517 TYR OH : D 522 CYS SG : D 525 THR OG1 : D 529 LYS NZ : D 533 ASN : D 535 CYS SG : D 536 GLN : D 538 ASN : D 541 SER OG : D 543 LYS NZ : D 555 SER OG : D 558 ASN : D 565 LYS NZ : D 572 CYS SG : D 581 SER OG : D 584 LYS NZ : D 589 ASN : D 602 ASN : D 603 GLN : D 606 THR OG1 : D 612 SER OG : D 613 THR OG1 : D 614 LYS NZ : D 615 LYS NZ : D 616 ASN : D 623 THR OG1 : D 644 TYR OH : D 651 LYS NZ : D 652 SER OG : D 658 LYS NZ : D 663 LYS NZ : D 668 LYS NZ : D 677 LYS NZ : D 679 THR OG1 : D 680 ASN : D 683 SER OG : D 691 CYS SG : D 696 LYS NZ : D 702 SER OG : D 705 SER OG : D 735 HIS : D 746 SER OG : D 748 SER OG : D 750 ASN : D 754 LYS NZ : D 755 TYR OH : D 761 THR OG1 : D 901 ADP O3' : D 902 ADP O3' : E 24 ASN : E 33 ASN : E 36 ASN : E 37 SER OG : E 40 SER OG : E 42 SER OG : E 43 GLN : E 45 LYS NZ : E 50 GLN : E 56 THR OG1 : E 60 LYS NZ : E 62 LYS NZ : E 63 LYS NZ : E 69 CYS SG : E 73 SER OG : E 76 THR OG1 : E 77 CYS SG : E 78 SER OG : E 81 LYS NZ : E 85 ASN : E 90 ASN : E 91 ASN : E 101 SER OG : E 103 GLN : E 109 LYS NZ : E 110 TYR OH : E 112 LYS NZ : E 122 THR OG1 : E 129 ASN : E 134 TYR OH : E 136 LYS NZ : E 138 TYR OH : E 143 TYR OH : E 148 LYS NZ : E 164 LYS NZ : E 168 THR OG1 : E 171 SER OG : E 174 CYS SG : E 180 THR OG1 : E 184 CYS SG : E 190 LYS NZ : E 203 TYR OH : E 209 CYS SG : E 211 LYS NZ : E 212 GLN : E 217 LYS NZ : E 226 HIS : E 231 LYS NZ : E 236 LYS NZ : E 244 TYR OH : E 249 THR OG1 : E 251 LYS NZ : E 252 THR OG1 : E 260 ASN : E 262 THR OG1 : E 270 ASN : E 276 SER OG : E 282 SER OG : E 284 SER OG : E 288 LYS NZ : E 295 LYS NZ : E 296 ASN : E 312 LYS NZ : E 315 LYS NZ : E 316 THR OG1 : E 317 HIS : E 326 SER OG : E 327 GLN : E 330 THR OG1 : E 336 LYS NZ : E 337 GLN : E 340 HIS : E 347 THR OG1 : E 348 ASN : E 351 ASN : E 352 SER OG : E 375 THR OG1 : E 382 GLN : E 385 THR OG1 : E 386 LYS NZ : E 387 ASN : E 389 LYS NZ : E 398 GLN : E 401 ASN : E 403 THR OG1 : E 404 HIS : E 415 CYS SG : E 416 SER OG : E 421 GLN : E 425 LYS NZ : E 426 LYS NZ : E 443 ASN : E 444 SER OG : E 448 THR OG1 : E 457 SER OG : E 458 GLN : E 460 ASN : E 462 SER OG : E 467 THR OG1 : E 473 GLN : E 475 THR OG1 : E 486 LYS NZ : E 495 TYR OH : E 499 HIS : E 502 LYS NZ : E 505 LYS NZ : E 509 THR OG1 : E 511 SER OG : E 512 LYS NZ : E 517 TYR OH : E 522 CYS SG : E 525 THR OG1 : E 529 LYS NZ : E 533 ASN : E 535 CYS SG : E 536 GLN : E 538 ASN : E 541 SER OG : E 543 LYS NZ : E 549 THR OG1 : E 555 SER OG : E 558 ASN : E 565 LYS NZ : E 568 GLN : E 572 CYS SG : E 581 SER OG : E 584 LYS NZ : E 589 ASN : E 603 GLN : E 606 THR OG1 : E 612 SER OG : E 613 THR OG1 : E 614 LYS NZ : E 615 LYS NZ : E 616 ASN : E 623 THR OG1 : E 641 GLN : E 644 TYR OH : E 651 LYS NZ : E 652 SER OG : E 658 LYS NZ : E 663 LYS NZ : E 664 SER OG : E 668 LYS NZ : E 677 LYS NZ : E 679 THR OG1 : E 680 ASN : E 683 SER OG : E 695 CYS SG : E 696 LYS NZ : E 702 SER OG : E 705 SER OG : E 735 HIS : E 746 SER OG : E 748 SER OG : E 750 ASN : E 754 LYS NZ : E 755 TYR OH : E 761 THR OG1 : E 901 ADP O3' : E 902 ADP O2' : E 902 ADP O3' : F 24 ASN : F 33 ASN : F 36 ASN : F 37 SER OG : F 40 SER OG : F 42 SER OG : F 43 GLN : F 45 LYS NZ : F 50 GLN : F 56 THR OG1 : F 60 LYS NZ : F 62 LYS NZ : F 63 LYS NZ : F 69 CYS SG : F 73 SER OG : F 76 THR OG1 : F 77 CYS SG : F 85 ASN : F 90 ASN : F 91 ASN : F 101 SER OG : F 103 GLN : F 105 CYS SG : F 109 LYS NZ : F 110 TYR OH : F 112 LYS NZ : F 122 THR OG1 : F 127 THR OG1 : F 129 ASN : F 134 TYR OH : F 136 LYS NZ : F 138 TYR OH : F 143 TYR OH : F 148 LYS NZ : F 164 LYS NZ : F 168 THR OG1 : F 171 SER OG : F 173 TYR OH : F 174 CYS SG : F 180 THR OG1 : F 184 CYS SG : F 190 LYS NZ : F 197 SER OG : F 199 ASN : F 203 TYR OH : F 209 CYS SG : F 211 LYS NZ : F 212 GLN : F 215 GLN : F 217 LYS NZ : F 226 HIS : F 231 LYS NZ : F 236 LYS NZ : F 249 THR OG1 : F 251 LYS NZ : F 252 THR OG1 : F 260 ASN : F 262 THR OG1 : F 270 ASN : F 276 SER OG : F 277 LYS NZ : F 282 SER OG : F 285 ASN : F 295 LYS NZ : F 296 ASN : F 312 LYS NZ : F 315 LYS NZ : F 316 THR OG1 : F 317 HIS : F 326 SER OG : F 327 GLN : F 330 THR OG1 : F 336 LYS NZ : F 337 GLN : F 340 HIS : F 347 THR OG1 : F 348 ASN : F 351 ASN : F 352 SER OG : F 375 THR OG1 : F 382 GLN : F 385 THR OG1 : F 386 LYS NZ : F 387 ASN : F 389 LYS NZ : F 398 GLN : F 401 ASN : F 403 THR OG1 : F 404 HIS : F 415 CYS SG : F 416 SER OG : F 421 GLN : F 425 LYS NZ : F 426 LYS NZ : F 436 THR OG1 : F 443 ASN : F 444 SER OG : F 448 THR OG1 : F 457 SER OG : F 460 ASN : F 462 SER OG : F 467 THR OG1 : F 473 GLN : F 475 THR OG1 : F 486 LYS NZ : F 490 GLN : F 494 GLN : F 495 TYR OH : F 499 HIS : F 505 LYS NZ : F 509 THR OG1 : F 512 LYS NZ : F 517 TYR OH : F 522 CYS SG : F 524 LYS NZ : F 525 THR OG1 : F 529 LYS NZ : F 533 ASN : F 535 CYS SG : F 536 GLN : F 538 ASN : F 541 SER OG : F 543 LYS NZ : F 555 SER OG : F 558 ASN : F 565 LYS NZ : F 572 CYS SG : F 581 SER OG : F 584 LYS NZ : F 589 ASN : F 602 ASN : F 603 GLN : F 606 THR OG1 : F 612 SER OG : F 613 THR OG1 : F 614 LYS NZ : F 615 LYS NZ : F 616 ASN : F 623 THR OG1 : F 644 TYR OH : F 651 LYS NZ : F 652 SER OG : F 658 LYS NZ : F 663 LYS NZ : F 664 SER OG : F 668 LYS NZ : F 677 LYS NZ : F 679 THR OG1 : F 680 ASN : F 683 SER OG : F 692 GLN : F 695 CYS SG : F 696 LYS NZ : F 702 SER OG : F 705 SER OG : F 735 HIS : F 746 SER OG : F 748 SER OG : F 750 ASN : F 754 LYS NZ : F 761 THR OG1 : F 901 ADP O3' : F 902 ADP O3' : G 49 THR OG1 : G 50 ASN : G 53 GLN : G 65 GLN : G 66 LYS NZ : G 67 GLN : G 68 SER OG : G 122 TYR OH : G 124 THR OG1 : G 131 THR OG1 : G 134 LYS NZ : G 136 GLN : G 142 LYS NZ : G 148 HIS : G 157 SER OG : G 160 LYS NZ : G 162 TYR OH : G 163 THR OG1 : G 165 ASN : G 166 LYS NZ : G 168 GLN : G 172 LYS NZ : G 177 THR OG1 : G 180 LYS NZ : G 181 TYR OH : G 184 ASN : G 186 HIS : G 188 HIS : G 193 LYS NZ : G 194 TYR OH : G 196 LYS NZ : G 198 LYS NZ : G 200 GLN : G 201 ASN : G 202 LYS NZ : G 205 GLN : G 210 CYS SG : G 214 THR OG1 : G 224 GLN : G 225 LYS NZ : G 231 GLN : G 233 GLN : G 240 TYR OH : G 243 SER OG : G 245 THR OG1 : G 246 THR OG1 : G 249 GLN : G 251 GLN : G 252 SER OG : G 256 HIS : G 257 LYS NZ : G 259 GLN : G 269 LYS NZ : G 273 GLN : G 278 GLN : G 280 SER OG : G 284 SER OG : G 285 GLN : G 294 ASN : G 296 THR OG1 : G 301 LYS NZ : G 304 GLN : G 308 SER OG : G 315 SER OG : G 319 THR OG1 : G 320 LYS NZ : G 325 LYS NZ : G 328 GLN : G 333 LYS NZ : G 334 TYR OH : G 335 ASN : G 336 TYR OH : G 337 THR OG1 : G 347 CYS SG : G 350 GLN : G 352 THR OG1 : G 354 TYR OH : G 363 TYR OH : G 372 SER OG : G 382 SER OG : G 385 GLN : G 386 LYS NZ : G 388 SER OG : G 392 ASN : G 396 ASN : G 398 CYS SG : G 403 SER OG : G 407 THR OG1 : G 409 SER OG : G 419 LYS NZ : G 430 LYS NZ : G 435 SER OG : G 439 LYS NZ Set 1 (size 2): G 427 SER OG : G 371 GLN Set 2 (size 2): G 215 HIS : G 209 ASN Set 3 (size 2): G 151 THR OG1 : G 150 SER OG Set 4 (size 3): G 140 CYS SG : G 128 THR OG1 : G 125 CYS SG Set 5 (size 2): F 763 GLN : F 760 GLN Set 6 (size 2): F 755 TYR OH : F 624 ASN Set 7 (size 4): F 902 ADP O2' : F 691 CYS SG : F 688 THR OG1 : F 660 ASN Set 8 (size 2): F 568 GLN : F 244 TYR OH Set 9 (size 2): F 641 GLN : F 511 SER OG Set 10 (size 2): E 215 GLN : F 458 GLN Set 11 (size 2): F 459 SER OG : F 406 HIS Set 12 (size 2): F 901 ADP O2' : F 384 HIS Set 13 (size 2): F 288 LYS NZ : F 284 SER OG Set 14 (size 2): F 183 HIS : F 115 HIS Set 15 (size 2): F 81 LYS NZ : F 78 SER OG Set 16 (size 2): E 763 GLN : E 760 GLN Set 17 (size 2): D 509 THR OG1 : E 692 GLN Set 18 (size 3): E 691 CYS SG : E 688 THR OG1 : E 660 ASN Set 19 (size 2): E 624 ASN : E 524 LYS NZ Set 20 (size 2): F 549 THR OG1 : E 602 ASN Set 21 (size 2): E 494 GLN : E 490 GLN Set 22 (size 2): E 436 THR OG1 : E 127 THR OG1 Set 23 (size 2): E 406 HIS : E 459 SER OG Set 24 (size 2): E 384 HIS : E 901 ADP O2' Set 25 (size 2): E 285 ASN : E 277 LYS NZ Set 26 (size 2): E 199 ASN : E 197 SER OG Set 27 (size 2): E 183 HIS : E 115 HIS Set 28 (size 2): E 173 TYR OH : E 105 CYS SG Set 29 (size 2): D 901 ADP O2' : D 384 HIS Set 30 (size 2): D 763 GLN : D 760 GLN Set 31 (size 2): D 695 CYS SG : D 664 SER OG Set 32 (size 2): D 692 GLN : C 509 THR OG1 Set 33 (size 3): D 902 ADP O2' : D 688 THR OG1 : D 660 ASN Set 34 (size 2): D 624 ASN : D 524 LYS NZ Set 35 (size 2): D 641 GLN : D 511 SER OG Set 36 (size 2): D 502 LYS NZ : D 499 HIS Set 37 (size 2): D 458 GLN : D 457 SER OG Set 38 (size 2): D 436 THR OG1 : D 127 THR OG1 Set 39 (size 2): D 459 SER OG : D 406 HIS Set 40 (size 2): D 568 GLN : D 244 TYR OH Set 41 (size 2): D 85 ASN : D 36 ASN Set 42 (size 3): C 691 CYS SG : C 688 THR OG1 : C 660 ASN Set 43 (size 2): C 755 TYR OH : C 624 ASN Set 44 (size 3): D 549 THR OG1 : C 603 GLN : C 602 ASN Set 45 (size 2): C 613 THR OG1 : C 512 LYS NZ Set 46 (size 2): C 494 GLN : C 490 GLN Set 47 (size 2): C 459 SER OG : C 406 HIS Set 48 (size 2): C 444 SER OG : C 426 LYS NZ Set 49 (size 2): C 901 ADP O2' : C 384 HIS Set 50 (size 2): C 340 HIS : C 231 LYS NZ Set 51 (size 2): C 436 THR OG1 : C 127 THR OG1 Set 52 (size 2): C 43 GLN : C 42 SER OG Set 53 (size 2): C 85 ASN : C 36 ASN Set 54 (size 3): B 902 ADP O2' : B 688 THR OG1 : B 660 ASN Set 55 (size 2): B 602 ASN : C 549 THR OG1 Set 56 (size 2): B 543 LYS NZ : B 541 SER OG Set 57 (size 2): B 624 ASN : B 524 LYS NZ Set 58 (size 2): B 502 LYS NZ : B 499 HIS Set 59 (size 2): B 459 SER OG : B 406 HIS Set 60 (size 2): B 901 ADP O2' : B 384 HIS Set 61 (size 2): B 568 GLN : B 244 TYR OH Set 62 (size 2): B 215 GLN : B 211 LYS NZ Set 63 (size 2): B 173 TYR OH : B 105 CYS SG Set 64 (size 2): B 148 LYS NZ : B 171 SER OG Set 65 (size 2): B 115 HIS : B 183 HIS Set 66 (size 2): B 85 ASN : B 36 ASN Set 67 (size 2): A 702 SER OG : F 502 LYS NZ Set 68 (size 2): A 660 ASN : A 688 THR OG1 Set 69 (size 3): A 602 ASN : A 603 GLN : B 549 THR OG1 Set 70 (size 2): A 568 GLN : A 244 TYR OH Set 71 (size 2): A 624 ASN : A 524 LYS NZ Set 72 (size 2): A 502 LYS NZ : A 499 HIS Set 73 (size 2): A 565 LYS NZ : A 467 THR OG1 Set 74 (size 2): A 406 HIS : A 459 SER OG Set 75 (size 2): A 901 ADP O2' : A 384 HIS Set 76 (size 2): A 288 LYS NZ : A 284 SER OG Set 77 (size 2): A 199 ASN : A 197 SER OG Set 78 (size 2): A 105 CYS SG : A 173 TYR OH Set 79 (size 2): A 148 LYS NZ : A 171 SER OG Set 80 (size 3): A 138 TYR OH : A 85 ASN : A 36 ASN Set 81 (size 2): A 183 HIS : A 115 HIS Set 82 (size 2): A 103 GLN : A 60 LYS NZ orientation 1: A 24 ASN : amide: bump=-1.259, HB=0.000, total=-1.259 orientation 1: A 33 ASN : amide: bump=-0.334, HB=0.433, total=0.099 orientation 3: A 37 SER OG : rot -28: bump=-0.003, HB=0.673, total=0.671 orientation 1: A 40 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: A 42 SER OG : rot 180: bump=-0.411, HB=0.000, total=-0.411 orientation 1: A 43 GLN : amide: bump=-2.369, HB=0.625, total=-1.744, BADBUMP orientation 1: A 45 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: A 50 GLN : amide: bump=-0.028, HB=0.053, total=0.025 orientation 1: A 56 THR OG1 : rot 160: bump=0.000, HB=0.000, total=0.000 orientation 2: A 62 LYS NZ :NH3+ -144: bump=-0.269, HB=1.043, total=0.774 orientation 2: A 63 LYS NZ :NH3+ -143: bump=-0.747, HB=1.235, total=0.487 orientation 1: A 69 CYS SG : rot 51: bump=-0.666, HB=0.000, total=-0.666 orientation 1: A 73 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 2: A 76 THR OG1 : rot -160: bump=-0.109, HB=0.000, total=-0.109 orientation 2: A 77 CYS SG : rot -55: bump=-1.637, HB=0.587, total=-1.050 orientation 1: A 78 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: A 81 LYS NZ :NH3+ 168: bump=-1.035, HB=0.000, total=-1.035 orientation 1: A 90 ASN : amide: bump=-2.211, HB=0.019, total=-2.192, BADBUMP orientation 1: A 91 ASN : amide: bump=-5.518, HB=0.000, total=-5.518, BADBUMP orientation 1: A 101 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 3: A 109 LYS NZ :NH3+ 155: bump=-0.112, HB=0.000, total=-0.112 orientation 4: A 110 TYR OH : rot 45: bump=0.000, HB=0.681, total=0.681 orientation 2: A 112 LYS NZ :NH3+ -139: bump=0.000, HB=0.175, total=0.175 orientation 1: A 122 THR OG1 : rot -90: bump=-0.015, HB=0.002, total=-0.013 orientation 1: A 127 THR OG1 : rot 180: bump=-0.180, HB=0.000, total=-0.180 orientation 1: A 129 ASN : amide: bump=-0.105, HB=0.000, total=-0.105 orientation 8: A 134 TYR OH : rot -20: bump=0.000, HB=0.118, total=0.118 orientation 1: A 136 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 11: A 143 TYR OH : rot -100: bump=-0.094, HB=1.378, total=1.283 orientation 1: A 164 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 3: A 168 THR OG1 : rot 93: bump=0.000, HB=1.116, total=1.116 orientation 2: A 174 CYS SG : rot 21: bump=0.000, HB=0.002, total=0.002 orientation 4: A 180 THR OG1 : rot -77: bump=-0.028, HB=1.042, total=1.013 orientation 1: A 184 CYS SG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: A 190 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: A 203 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 3: A 209 CYS SG : rot -147: bump=-0.032, HB=0.962, total=0.930 orientation 1: A 211 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: A 212 GLN : amide: bump=-2.285, HB=1.329, total=-0.956, BADBUMP orientation 1: A 215 GLN : amide: bump=-0.016, HB=0.000, total=-0.016 orientation 1: A 217 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: A 226 HIS : no HD1: bump=-0.377, HB=0.000, total=-0.377 orientation 1: A 231 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 2: A 236 LYS NZ :NH3+ -147: bump=-0.765, HB=0.000, total=-0.765 orientation 3: A 249 THR OG1 : rot -87: bump=0.000, HB=1.082, total=1.082 orientation 3: A 251 LYS NZ :NH3+ 159: bump=-1.162, HB=1.131, total=-0.031 orientation 1: A 252 THR OG1 : rot 102: bump=-0.419, HB=0.616, total=0.197 orientation 1: A 260 ASN : amide: bump=-0.500, HB=0.000, total=-0.500 orientation 2: A 262 THR OG1 : rot -67: bump=-0.007, HB=1.292, total=1.284 orientation 1: A 270 ASN : amide: bump=-1.239, HB=0.152, total=-1.087 orientation 4: A 276 SER OG : rot -66: bump=-0.182, HB=1.454, total=1.273 orientation 1: A 277 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: A 282 SER OG : rot 180: bump=-0.057, HB=0.000, total=-0.057 orientation 1: A 285 ASN : amide: bump=-2.531, HB=0.000, total=-2.531, BADBUMP orientation 1: A 295 LYS NZ :NH3+ 173: bump=0.000, HB=0.336, total=0.336 orientation 1: A 296 ASN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: A 312 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 2: A 315 LYS NZ :NH3+ -152: bump=-0.108, HB=0.000, total=-0.108 orientation 1: A 316 THR OG1 : rot 130: bump=0.000, HB=0.000, total=0.000 orientation 1: A 317 HIS : no HD1: bump=0.000, HB=0.055, total=0.055 orientation 1: A 326 SER OG : rot 160: bump=0.000, HB=0.000, total=0.000 orientation 1: A 327 GLN : amide: bump=-0.986, HB=0.362, total=-0.624 orientation 3: A 330 THR OG1 : rot -70: bump=-0.105, HB=0.000, total=-0.105 orientation 3: A 336 LYS NZ :NH3+ 157: bump=-0.255, HB=0.000, total=-0.255 orientation 1: A 337 GLN : amide: bump=-0.186, HB=0.000, total=-0.186 orientation 1: A 340 HIS : no HD1: bump=-0.181, HB=0.000, total=-0.181 orientation 3: A 347 THR OG1 : rot -120: bump=0.000, HB=0.435, total=0.435 orientation 1: A 348 ASN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: A 351 ASN : amide: bump=-0.123, HB=0.000, total=-0.123 orientation 5: A 352 SER OG : rot -63: bump=-0.629, HB=0.834, total=0.205 orientation 1: A 375 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: A 382 GLN : amide: bump=0.000, HB=0.000, total=0.000 orientation 4: A 385 THR OG1 : rot -76: bump=-0.592, HB=1.294, total=0.702 orientation 1: A 386 LYS NZ :NH3+ 173: bump=-1.067, HB=1.252, total=0.185 orientation 1: A 387 ASN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: A 389 LYS NZ :NH3+ 168: bump=-0.010, HB=0.319, total=0.309 orientation 1: A 398 GLN : amide: bump=-0.081, HB=0.000, total=-0.081 orientation 1: A 401 ASN : amide: bump=-7.539, HB=0.086, total=-7.453, BADBUMP orientation 7: A 403 THR OG1 : rot -89: bump=-0.110, HB=1.465, total=1.355 orientation 1: A 404 HIS : no HD1: bump=-0.429, HB=0.000, total=-0.429 orientation 2: A 415 CYS SG : rot -160: bump=-0.337, HB=0.000, total=-0.337 orientation 2: A 416 SER OG : rot 83: bump=0.000, HB=0.023, total=0.023 orientation 1: A 421 GLN : amide: bump=-0.060, HB=0.002, total=-0.058 orientation 1: A 425 LYS NZ :NH3+ 180: bump=0.000, HB=0.082, total=0.082 orientation 1: A 426 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: A 436 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: A 443 ASN : amide: bump=-1.427, HB=0.449, total=-0.977 orientation 2: A 444 SER OG : rot -18: bump=-0.068, HB=1.299, total=1.231 orientation 1: A 448 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 3: A 457 SER OG : rot -59: bump=-0.045, HB=1.058, total=1.014 orientation 1: A 458 GLN : amide: bump=-0.162, HB=0.000, total=-0.162 orientation 1: A 460 ASN : amide: bump=-0.102, HB=0.119, total=0.017 orientation 1: A 462 SER OG : rot 138: bump=-0.348, HB=1.124, total=0.776 orientation 1: A 473 GLN : amide: bump=-1.340, HB=0.361, total=-0.979 orientation 1: A 475 THR OG1 : rot 180: bump=-0.395, HB=0.541, total=0.146 orientation 4: A 486 LYS NZ :NH3+ -125: bump=-0.262, HB=1.478, total=1.215 orientation 1: A 490 GLN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: A 494 GLN : amide: bump=-1.243, HB=0.000, total=-1.243 orientation 4: A 495 TYR OH : rot 47: bump=0.000, HB=0.012, total=0.012 orientation 3: A 505 LYS NZ :NH3+ 179: bump=0.000, HB=0.000, total=0.000 orientation 1: A 509 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 4: A 511 SER OG : rot 87: bump=-0.097, HB=1.411, total=1.314 orientation 2: A 512 LYS NZ :NH3+ -160: bump=-2.185, HB=0.000, total=-2.185, BADBUMP orientation 1: A 517 TYR OH : rot 180: bump=-0.161, HB=0.000, total=-0.161 orientation 1: A 522 CYS SG : rot 97: bump=0.000, HB=0.608, total=0.608 orientation 1: A 525 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 2: A 529 LYS NZ :NH3+ -153: bump=-2.981, HB=0.000, total=-2.981, BADBUMP orientation 1: A 533 ASN : amide: bump=-0.009, HB=0.000, total=-0.009 orientation 2: A 535 CYS SG : rot 70: bump=-1.297, HB=1.112, total=-0.186 orientation 1: A 536 GLN : amide: bump=-0.056, HB=0.000, total=-0.056 orientation 1: A 538 ASN : amide: bump=-0.777, HB=0.538, total=-0.239, BADBUMP orientation 2: A 541 SER OG : rot 66: bump=-0.010, HB=0.080, total=0.070 orientation 1: A 543 LYS NZ :NH3+ -166: bump=0.000, HB=0.130, total=0.130 orientation 4: A 549 THR OG1 : rot 70: bump=-0.434, HB=1.535, total=1.101 orientation 1: A 555 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: A 558 ASN : amide: bump=-0.019, HB=0.000, total=-0.019 orientation 1: A 572 CYS SG : rot 130: bump=-0.115, HB=0.000, total=-0.115 orientation 2: A 581 SER OG : rot -82: bump=0.000, HB=0.750, total=0.750 orientation 1: A 584 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: A 589 ASN : amide: bump=-0.158, HB=0.834, total=0.675 orientation 2: A 606 THR OG1 : rot 76: bump=-0.441, HB=0.425, total=-0.015 orientation 1: A 612 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: A 613 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: A 614 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 3: A 615 LYS NZ :NH3+ 176: bump=0.000, HB=0.000, total=0.000 orientation 1: A 616 ASN : amide: bump=-0.896, HB=0.000, total=-0.896 orientation 2: A 623 THR OG1 : rot 54: bump=-0.149, HB=1.212, total=1.062 orientation 1: A 641 GLN : amide: bump=-0.936, HB=0.000, total=-0.936 orientation 4: A 644 TYR OH : rot 130: bump=-0.883, HB=1.662, total=0.779 orientation 1: A 651 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 3: A 652 SER OG : rot 95: bump=-0.720, HB=1.306, total=0.586 orientation 1: A 658 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: A 663 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: A 664 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: A 668 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 2: A 677 LYS NZ :NH3+ -161: bump=-4.286, HB=0.749, total=-3.537, BADBUMP orientation 8: A 679 THR OG1 : rot -90: bump=-0.112, HB=1.320, total=1.208 orientation 1: A 680 ASN : amide: bump=-0.026, HB=0.000, total=-0.026 orientation 3: A 683 SER OG : rot -72: bump=-0.155, HB=0.293, total=0.139 orientation 3: A 691 CYS SG : rot -50: bump=-0.623, HB=1.087, total=0.464 orientation 1: A 692 GLN : amide: bump=-0.183, HB=0.000, total=-0.183 orientation 2: A 695 CYS SG : rot 46: bump=-1.163, HB=0.006, total=-1.157 orientation 3: A 696 LYS NZ :NH3+ 138: bump=-1.552, HB=0.000, total=-1.552 orientation 6: A 705 SER OG : rot -51: bump=-0.128, HB=1.831, total=1.703 orientation 1: A 735 HIS : no HD1: bump=-1.107, HB=0.000, total=-1.107 orientation 5: A 746 SER OG : rot 76: bump=-0.464, HB=1.416, total=0.952 orientation 1: A 748 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: A 750 ASN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: A 754 LYS NZ :NH3+ 179: bump=-0.325, HB=0.004, total=-0.321 orientation 13: A 755 TYR OH : rot -91: bump=-1.592, HB=1.494, total=-0.098, BADBUMP orientation 1: A 760 GLN : amide: bump=-0.155, HB=0.000, total=-0.155 orientation 3: A 761 THR OG1 : rot 68: bump=-0.017, HB=1.310, total=1.293 orientation 1: A 763 GLN : amide: bump=-0.572, HB=1.455, total=0.883 orientation 3: A 901 ADP O3' : rot 132: bump=0.000, HB=0.461, total=0.461 orientation 4: A 902 ADP O2' : rot 7: bump=-0.013, HB=0.473, total=0.461 orientation 7: A 902 ADP O3' : rot -166: bump=0.000, HB=0.236, total=0.236 orientation 1: B 24 ASN : amide: bump=-0.338, HB=0.000, total=-0.338 orientation 1: B 33 ASN : amide: bump=-1.661, HB=0.107, total=-1.554 orientation 3: B 37 SER OG : rot -6: bump=-0.244, HB=1.243, total=0.999 orientation 1: B 40 SER OG : rot 180: bump=-0.242, HB=0.000, total=-0.242 orientation 2: B 42 SER OG : rot -157: bump=-0.143, HB=0.858, total=0.715 orientation 1: B 43 GLN : amide: bump=-0.103, HB=0.000, total=-0.103 orientation 4: B 45 LYS NZ :NH3+ -114: bump=0.000, HB=0.017, total=0.017 orientation 1: B 50 GLN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: B 56 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 3: B 60 LYS NZ :NH3+ 142: bump=-1.325, HB=0.000, total=-1.325 orientation 4: B 62 LYS NZ :NH3+ -126: bump=-0.829, HB=1.610, total=0.781 orientation 3: B 63 LYS NZ :NH3+ 169: bump=0.000, HB=0.000, total=0.000 orientation 1: B 69 CYS SG : rot 180: bump=-0.206, HB=0.000, total=-0.206 orientation 1: B 73 SER OG : rot 129: bump=-0.670, HB=0.648, total=-0.022 orientation 1: B 76 THR OG1 : rot 180: bump=0.000, HB=0.048, total=0.048 orientation 3: B 77 CYS SG : rot -49: bump=-0.972, HB=0.297, total=-0.675 orientation 1: B 78 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 2: B 81 LYS NZ :NH3+ -161: bump=-0.119, HB=0.000, total=-0.119 orientation 1: B 90 ASN : amide: bump=-0.124, HB=0.000, total=-0.124 orientation 1: B 91 ASN : amide: bump=-1.717, HB=0.005, total=-1.712 orientation 1: B 101 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 103 GLN : amide: bump=-0.016, HB=0.000, total=-0.016 orientation 1: B 109 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 110 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 112 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 2: B 122 THR OG1 : rot 115: bump=-1.996, HB=0.673, total=-1.324, BADBUMP orientation 1: B 127 THR OG1 : rot 180: bump=-0.247, HB=0.026, total=-0.221 orientation 1: B 129 ASN : amide: bump=-1.244, HB=0.043, total=-1.201 orientation 8: B 134 TYR OH : rot -28: bump=0.000, HB=0.730, total=0.730 orientation 1: B 136 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 138 TYR OH : rot 180: bump=-0.214, HB=0.000, total=-0.214 orientation 1: B 143 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 164 LYS NZ :NH3+ 169: bump=0.000, HB=1.105, total=1.105 orientation 3: B 168 THR OG1 : rot 95: bump=0.000, HB=1.185, total=1.185 orientation 1: B 174 CYS SG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 2: B 180 THR OG1 : rot -76: bump=0.000, HB=0.931, total=0.931 orientation 1: B 184 CYS SG : rot 127: bump=-2.025, HB=0.000, total=-2.025, BADBUMP orientation 1: B 190 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 197 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 199 ASN : amide: bump=-0.156, HB=0.000, total=-0.156 orientation 1: B 203 TYR OH : rot 180: bump=-0.026, HB=0.000, total=-0.026 orientation 6: B 209 CYS SG : rot -25: bump=-0.556, HB=0.748, total=0.192 orientation 1: B 212 GLN : amide: bump=-0.353, HB=1.774, total=1.421 orientation 1: B 217 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 226 HIS : no HD1: bump=-0.039, HB=0.000, total=-0.039 orientation 1: B 231 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 236 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 2: B 249 THR OG1 : rot 111: bump=0.000, HB=1.320, total=1.320 orientation 3: B 251 LYS NZ :NH3+ 150: bump=-0.921, HB=0.253, total=-0.668 orientation 3: B 252 THR OG1 : rot 99: bump=-0.253, HB=1.432, total=1.179 orientation 1: B 260 ASN : amide: bump=-0.076, HB=0.000, total=-0.076 orientation 2: B 262 THR OG1 : rot -74: bump=0.000, HB=0.779, total=0.779 orientation 1: B 270 ASN : amide: bump=-0.716, HB=0.555, total=-0.161 orientation 2: B 276 SER OG : rot -66: bump=0.000, HB=0.159, total=0.159 orientation 4: B 277 LYS NZ :NH3+ -103: bump=-0.008, HB=1.296, total=1.289 orientation 1: B 282 SER OG : rot 180: bump=-0.078, HB=0.000, total=-0.078 orientation 1: B 284 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 285 ASN : amide: bump=-0.029, HB=0.000, total=-0.029 orientation 1: B 288 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 295 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 296 ASN : amide: bump=-0.006, HB=0.000, total=-0.006 orientation 2: B 312 LYS NZ :NH3+ -171: bump=-0.523, HB=0.000, total=-0.523 orientation 1: B 315 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 2: B 316 THR OG1 : rot 130: bump=-0.042, HB=0.003, total=-0.040 orientation 2: B 317 HIS : no HE2: bump=-1.932, HB=0.000, total=-1.932, BADBUMP orientation 2: B 326 SER OG : rot 78: bump=0.000, HB=0.164, total=0.164 orientation 1: B 327 GLN : amide: bump=-3.707, HB=0.000, total=-3.707, BADBUMP orientation 1: B 330 THR OG1 : rot 140: bump=0.000, HB=0.000, total=0.000 orientation 1: B 336 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 337 GLN : amide: bump=-1.620, HB=0.866, total=-0.754, BADBUMP orientation 1: B 340 HIS : no HD1: bump=-1.383, HB=0.000, total=-1.383 orientation 1: B 347 THR OG1 : rot -150: bump=-0.061, HB=0.000, total=-0.061 orientation 1: B 348 ASN : amide: bump=-0.407, HB=0.000, total=-0.407 orientation 1: B 351 ASN : amide: bump=-0.955, HB=0.210, total=-0.745 orientation 1: B 352 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 375 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 382 GLN : amide: bump=-0.098, HB=0.000, total=-0.098 orientation 7: B 385 THR OG1 : rot -97: bump=-0.201, HB=1.420, total=1.219 orientation 1: B 386 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 387 ASN : amide: bump=0.000, HB=0.000, total=0.000 orientation 3: B 389 LYS NZ :NH3+ 176: bump=0.000, HB=0.000, total=0.000 orientation 1: B 398 GLN : amide: bump=0.000, HB=0.239, total=0.239 orientation 1: B 401 ASN : amide: bump=-0.364, HB=0.000, total=-0.364 orientation 8: B 403 THR OG1 : rot -97: bump=-0.564, HB=1.515, total=0.951 orientation 1: B 404 HIS : no HD1: bump=-0.074, HB=0.000, total=-0.074 orientation 2: B 415 CYS SG : rot 75: bump=-0.164, HB=0.009, total=-0.156 orientation 1: B 416 SER OG : rot 180: bump=-0.123, HB=0.000, total=-0.123 orientation 1: B 421 GLN : amide: bump=-1.674, HB=0.672, total=-1.002 orientation 1: B 425 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 3: B 426 LYS NZ :NH3+ 172: bump=0.000, HB=0.000, total=0.000 orientation 1: B 436 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 443 ASN : amide: bump=-0.274, HB=0.629, total=0.355 orientation 3: B 444 SER OG : rot -48: bump=-0.003, HB=0.173, total=0.170 orientation 1: B 448 THR OG1 : rot 180: bump=-0.009, HB=0.000, total=-0.009 orientation 1: B 457 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 458 GLN : amide: bump=-0.062, HB=0.000, total=-0.062 orientation 1: B 460 ASN : amide: bump=-4.352, HB=1.281, total=-3.071, BADBUMP orientation 1: B 462 SER OG : rot 180: bump=-0.069, HB=0.000, total=-0.069 orientation 1: B 467 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 473 GLN : amide: bump=-1.719, HB=0.000, total=-1.719, BADBUMP orientation 2: B 475 THR OG1 : rot 119: bump=0.000, HB=0.013, total=0.013 orientation 3: B 486 LYS NZ :NH3+ 164: bump=0.000, HB=0.669, total=0.669 orientation 1: B 490 GLN : amide: bump=-0.894, HB=0.000, total=-0.894 orientation 1: B 494 GLN : amide: bump=-1.985, HB=0.073, total=-1.913 orientation 1: B 495 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 505 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 509 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 4: B 511 SER OG : rot 64: bump=-0.160, HB=1.092, total=0.932 orientation 1: B 512 LYS NZ :NH3+ -171: bump=-1.081, HB=1.288, total=0.207 orientation 1: B 517 TYR OH : rot 180: bump=-0.053, HB=0.000, total=-0.053 orientation 1: B 522 CYS SG : rot 180: bump=-0.442, HB=0.000, total=-0.442 orientation 4: B 525 THR OG1 : rot -108: bump=0.000, HB=0.072, total=0.072 orientation 1: B 529 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 533 ASN : amide: bump=-0.019, HB=0.785, total=0.766 orientation 1: B 535 CYS SG : rot -140: bump=0.000, HB=0.000, total=0.000 orientation 1: B 536 GLN : amide: bump=-2.282, HB=0.000, total=-2.282, BADBUMP orientation 1: B 538 ASN : amide: bump=-0.476, HB=0.000, total=-0.476 orientation 1: B 555 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 558 ASN : amide: bump=-0.026, HB=0.000, total=-0.026 orientation 3: B 565 LYS NZ :NH3+ 178: bump=0.000, HB=0.000, total=0.000 orientation 3: B 572 CYS SG : rot -110: bump=-0.111, HB=0.438, total=0.327 orientation 3: B 581 SER OG : rot -89: bump=-0.031, HB=0.148, total=0.117 orientation 1: B 584 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 589 ASN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: B 603 GLN : amide: bump=-1.556, HB=1.133, total=-0.423 orientation 2: B 606 THR OG1 : rot 75: bump=0.000, HB=0.008, total=0.008 orientation 1: B 612 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 613 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 614 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 615 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 616 ASN : amide: bump=-0.395, HB=0.000, total=-0.395 orientation 1: B 623 THR OG1 : rot 180: bump=-0.087, HB=0.000, total=-0.087 orientation 1: B 641 GLN : amide: bump=-0.750, HB=0.000, total=-0.750 orientation 1: B 644 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 651 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 652 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 3: B 658 LYS NZ :NH3+ 158: bump=-0.129, HB=0.000, total=-0.129 orientation 1: B 663 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 664 SER OG : rot 161: bump=-0.065, HB=0.018, total=-0.046 orientation 1: B 668 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 677 LYS NZ :NH3+ -179: bump=-0.106, HB=0.000, total=-0.106 orientation 7: B 679 THR OG1 : rot -94: bump=-0.231, HB=1.366, total=1.135 orientation 1: B 680 ASN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: B 683 SER OG : rot 180: bump=0.000, HB=0.005, total=0.005 orientation 1: B 691 CYS SG : rot 76: bump=0.000, HB=0.000, total=0.000 orientation 1: B 692 GLN : amide: bump=-0.183, HB=0.006, total=-0.177 orientation 1: B 695 CYS SG : rot 136: bump=-2.082, HB=0.256, total=-1.826 orientation 1: B 696 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 702 SER OG : rot -179: bump=-0.602, HB=0.000, total=-0.602 orientation 3: B 705 SER OG : rot -64: bump=0.000, HB=0.974, total=0.974 orientation 1: B 735 HIS : no HD1: bump=-1.806, HB=1.315, total=-0.491 orientation 1: B 746 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: B 748 SER OG : rot 180: bump=-0.885, HB=0.141, total=-0.744 orientation 1: B 750 ASN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: B 754 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 5: B 755 TYR OH : rot 49: bump=-0.207, HB=1.423, total=1.216 orientation 1: B 760 GLN : amide: bump=-0.264, HB=0.017, total=-0.247 orientation 2: B 761 THR OG1 : rot 67: bump=0.000, HB=0.200, total=0.200 orientation 1: B 763 GLN : amide: bump=-0.002, HB=0.000, total=-0.002 orientation 3: B 901 ADP O3' : rot 116: bump=0.000, HB=0.532, total=0.532 orientation 4: B 902 ADP O3' : rot 114: bump=0.000, HB=0.517, total=0.517 orientation 1: C 24 ASN : amide: bump=-0.506, HB=0.000, total=-0.506 orientation 1: C 33 ASN : amide: bump=-0.007, HB=0.161, total=0.154 orientation 3: C 37 SER OG : rot -18: bump=-0.008, HB=0.647, total=0.639 orientation 1: C 40 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 3: C 45 LYS NZ :NH3+ 158: bump=0.000, HB=0.323, total=0.323 orientation 1: C 50 GLN : amide: bump=-0.027, HB=0.000, total=-0.027 orientation 1: C 56 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 60 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 62 LYS NZ :NH3+ -166: bump=-0.293, HB=0.000, total=-0.293 orientation 3: C 63 LYS NZ :NH3+ 145: bump=-1.349, HB=1.229, total=-0.120, BADBUMP orientation 2: C 69 CYS SG : rot -160: bump=-0.137, HB=0.000, total=-0.137 orientation 1: C 73 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 4: C 76 THR OG1 : rot -23: bump=-0.488, HB=0.928, total=0.441 orientation 3: C 77 CYS SG : rot -51: bump=-0.353, HB=0.780, total=0.427 orientation 1: C 78 SER OG : rot 180: bump=-0.018, HB=0.009, total=-0.010 orientation 3: C 81 LYS NZ :NH3+ 142: bump=-0.023, HB=0.000, total=-0.023 orientation 1: C 90 ASN : amide: bump=-0.464, HB=0.199, total=-0.264 orientation 1: C 91 ASN : amide: bump=-5.534, HB=0.297, total=-5.237, BADBUMP orientation 1: C 101 SER OG : rot 180: bump=-0.361, HB=0.000, total=-0.361 orientation 1: C 103 GLN : amide: bump=0.000, HB=0.000, total=0.000 orientation 3: C 105 CYS SG : rot 7: bump=-0.120, HB=0.035, total=-0.085 orientation 1: C 109 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 110 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 2: C 112 LYS NZ :NH3+ -138: bump=-0.322, HB=2.394, total=2.073 orientation 2: C 115 HIS : no HE2: bump=-0.263, HB=0.870, total=0.607 orientation 1: C 122 THR OG1 : rot 140: bump=-0.017, HB=0.417, total=0.399 orientation 1: C 129 ASN : amide: bump=-1.224, HB=0.172, total=-1.052 orientation 7: C 134 TYR OH : rot 1: bump=-1.368, HB=1.679, total=0.312 orientation 1: C 136 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 4: C 138 TYR OH : rot 120: bump=-0.253, HB=0.000, total=-0.253 orientation 1: C 143 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 4: C 148 LYS NZ :NH3+ -122: bump=-3.860, HB=0.312, total=-3.548, BADBUMP orientation 1: C 164 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 3: C 168 THR OG1 : rot 89: bump=-0.261, HB=1.235, total=0.974 orientation 1: C 171 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 173 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 174 CYS SG : rot 120: bump=-1.090, HB=0.000, total=-1.090 orientation 3: C 180 THR OG1 : rot -79: bump=0.000, HB=0.703, total=0.703 orientation 2: C 183 HIS : no HE2: bump=-0.976, HB=0.000, total=-0.976 orientation 2: C 184 CYS SG : rot 52: bump=-0.449, HB=0.007, total=-0.442 orientation 3: C 190 LYS NZ :NH3+ 164: bump=-0.744, HB=1.059, total=0.316, BADBUMP orientation 1: C 197 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 199 ASN : amide: bump=-2.751, HB=1.181, total=-1.571, BADBUMP orientation 1: C 203 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 3: C 209 CYS SG : rot -128: bump=-0.056, HB=0.492, total=0.437 orientation 1: C 211 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 212 GLN : amide: bump=-0.844, HB=1.086, total=0.242, BADBUMP orientation 1: C 215 GLN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: C 217 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 226 HIS : no HD1: bump=-0.026, HB=0.000, total=-0.026 orientation 1: C 236 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 244 TYR OH : rot 180: bump=-0.160, HB=0.000, total=-0.160 orientation 2: C 249 THR OG1 : rot -92: bump=0.000, HB=0.667, total=0.667 orientation 2: C 251 LYS NZ :NH3+ -161: bump=-0.051, HB=0.122, total=0.072 orientation 6: C 252 THR OG1 : rot -140: bump=-0.102, HB=0.269, total=0.167 orientation 1: C 260 ASN : amide: bump=-0.689, HB=0.014, total=-0.675 orientation 3: C 262 THR OG1 : rot -76: bump=0.000, HB=0.427, total=0.427 orientation 1: C 270 ASN : amide: bump=-0.094, HB=1.018, total=0.924 orientation 3: C 276 SER OG : rot -61: bump=0.000, HB=0.330, total=0.330 orientation 4: C 277 LYS NZ :NH3+ -140: bump=-2.191, HB=0.936, total=-1.255, BADBUMP orientation 1: C 282 SER OG : rot 180: bump=-0.192, HB=0.000, total=-0.192 orientation 1: C 284 SER OG : rot 180: bump=-0.227, HB=0.000, total=-0.227 orientation 1: C 285 ASN : amide: bump=-0.260, HB=0.000, total=-0.260 orientation 1: C 288 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 295 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 296 ASN : amide: bump=-0.014, HB=0.186, total=0.172 orientation 4: C 312 LYS NZ :NH3+ -124: bump=-0.161, HB=1.514, total=1.354 orientation 1: C 315 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 3: C 316 THR OG1 : rot -28: bump=-0.058, HB=0.277, total=0.219 orientation 2: C 317 HIS : no HE2: bump=-1.321, HB=1.017, total=-0.304, BADBUMP orientation 2: C 326 SER OG : rot 73: bump=0.000, HB=0.348, total=0.348 orientation 1: C 327 GLN : amide: bump=-2.890, HB=0.000, total=-2.890 orientation 3: C 330 THR OG1 : rot 78: bump=0.000, HB=0.007, total=0.007 orientation 1: C 336 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 337 GLN : amide: bump=-0.709, HB=0.239, total=-0.470 orientation 1: C 347 THR OG1 : rot -135: bump=-0.075, HB=0.000, total=-0.075 orientation 1: C 348 ASN : amide: bump=-0.183, HB=0.000, total=-0.183 orientation 1: C 351 ASN : amide: bump=-2.237, HB=0.000, total=-2.237, BADBUMP orientation 7: C 352 SER OG : rot -89: bump=-0.107, HB=1.428, total=1.322 orientation 1: C 375 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 382 GLN : amide: bump=-0.010, HB=0.000, total=-0.010 orientation 6: C 385 THR OG1 : rot -86: bump=-0.107, HB=1.335, total=1.228 orientation 1: C 386 LYS NZ :NH3+ 163: bump=-0.808, HB=1.582, total=0.774 orientation 1: C 387 ASN : amide: bump=-0.859, HB=0.000, total=-0.859 orientation 3: C 389 LYS NZ :NH3+ 175: bump=0.000, HB=0.000, total=0.000 orientation 1: C 398 GLN : amide: bump=-3.622, HB=0.337, total=-3.286, BADBUMP orientation 1: C 401 ASN : amide: bump=-4.010, HB=0.890, total=-3.119 orientation 6: C 403 THR OG1 : rot -95: bump=0.000, HB=1.262, total=1.262 orientation 1: C 404 HIS : no HD1: bump=-0.040, HB=0.000, total=-0.040 orientation 1: C 415 CYS SG : rot 180: bump=-0.102, HB=0.000, total=-0.102 orientation 2: C 416 SER OG : rot 80: bump=0.000, HB=0.003, total=0.003 orientation 1: C 421 GLN : amide: bump=-1.219, HB=0.964, total=-0.255 orientation 1: C 425 LYS NZ :NH3+ 180: bump=-0.570, HB=0.000, total=-0.570 orientation 1: C 443 ASN : amide: bump=-3.233, HB=0.184, total=-3.049, BADBUMP orientation 1: C 448 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 2: C 457 SER OG : rot 79: bump=0.000, HB=0.055, total=0.055 orientation 1: C 458 GLN : amide: bump=-0.187, HB=0.000, total=-0.187 orientation 1: C 460 ASN : amide: bump=-0.006, HB=0.274, total=0.268 orientation 3: C 462 SER OG : rot -8: bump=-1.544, HB=1.166, total=-0.378, BADBUMP orientation 1: C 467 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 473 GLN : amide: bump=-0.346, HB=0.000, total=-0.346 orientation 3: C 475 THR OG1 : rot 27: bump=-0.170, HB=1.491, total=1.322 orientation 4: C 486 LYS NZ :NH3+ -120: bump=-0.140, HB=1.463, total=1.323 orientation 5: C 495 TYR OH : rot 17: bump=-0.398, HB=0.155, total=-0.243 orientation 1: C 499 HIS : no HD1: bump=-2.071, HB=0.000, total=-2.071 orientation 3: C 502 LYS NZ :NH3+ 164: bump=-0.050, HB=0.000, total=-0.050 orientation 2: C 505 LYS NZ :NH3+ -160: bump=-0.109, HB=0.000, total=-0.109 orientation 1: C 511 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 10: C 517 TYR OH : rot -149: bump=-0.172, HB=0.000, total=-0.172 orientation 2: C 522 CYS SG : rot -125: bump=-0.731, HB=0.003, total=-0.728 orientation 2: C 524 LYS NZ :NH3+ -147: bump=-0.953, HB=1.177, total=0.224, BADBUMP orientation 3: C 525 THR OG1 : rot -79: bump=-0.451, HB=1.448, total=0.997 orientation 1: C 529 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 533 ASN : amide: bump=-0.280, HB=0.722, total=0.442 orientation 2: C 535 CYS SG : rot 72: bump=0.000, HB=0.886, total=0.886 orientation 1: C 536 GLN : amide: bump=-0.989, HB=0.000, total=-0.989 orientation 1: C 538 ASN : amide: bump=-0.302, HB=0.338, total=0.036 orientation 1: C 541 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 3: C 543 LYS NZ :NH3+ 161: bump=-0.065, HB=0.000, total=-0.065 orientation 1: C 555 SER OG : rot 180: bump=-0.007, HB=0.000, total=-0.007 orientation 1: C 558 ASN : amide: bump=-0.007, HB=0.000, total=-0.007 orientation 1: C 565 LYS NZ :NH3+ -161: bump=-1.151, HB=0.000, total=-1.151 orientation 1: C 568 GLN : amide: bump=-0.893, HB=0.000, total=-0.893 orientation 3: C 572 CYS SG : rot -109: bump=-0.067, HB=0.204, total=0.137 orientation 2: C 581 SER OG : rot -92: bump=-0.006, HB=0.219, total=0.213 orientation 2: C 584 LYS NZ :NH3+ -155: bump=-0.061, HB=0.000, total=-0.061 orientation 1: C 589 ASN : amide: bump=-0.023, HB=0.000, total=-0.023 orientation 2: C 606 THR OG1 : rot 79: bump=0.000, HB=0.185, total=0.185 orientation 1: C 612 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 614 LYS NZ :NH3+ -166: bump=-0.680, HB=0.000, total=-0.680 orientation 1: C 615 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 616 ASN : amide: bump=-0.142, HB=0.000, total=-0.142 orientation 3: C 623 THR OG1 : rot -160: bump=-0.027, HB=0.005, total=-0.022 orientation 1: C 641 GLN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: C 644 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 4: C 651 LYS NZ :NH3+ -121: bump=-0.314, HB=0.000, total=-0.314 orientation 2: C 652 SER OG : rot 76: bump=0.000, HB=0.230, total=0.230 orientation 3: C 658 LYS NZ :NH3+ 153: bump=-0.119, HB=0.000, total=-0.119 orientation 1: C 663 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 2: C 664 SER OG : rot -87: bump=0.000, HB=0.561, total=0.561 orientation 1: C 668 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 4: C 677 LYS NZ :NH3+ -108: bump=-0.130, HB=0.000, total=-0.130 orientation 1: C 679 THR OG1 : rot 50: bump=-0.618, HB=1.250, total=0.631 orientation 1: C 680 ASN : amide: bump=-0.698, HB=0.878, total=0.179 orientation 7: C 683 SER OG : rot -81: bump=-0.614, HB=1.561, total=0.947 orientation 1: C 692 GLN : amide: bump=-0.276, HB=0.483, total=0.207 orientation 2: C 695 CYS SG : rot 126: bump=-2.276, HB=0.838, total=-1.438, BADBUMP orientation 1: C 696 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 702 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 2: C 705 SER OG : rot -46: bump=-0.124, HB=1.335, total=1.211 orientation 1: C 735 HIS : no HD1: bump=-3.180, HB=1.241, total=-1.938, BADBUMP orientation 5: C 746 SER OG : rot 50: bump=-0.125, HB=1.378, total=1.253 orientation 1: C 748 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 750 ASN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: C 754 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: C 760 GLN : amide: bump=-0.056, HB=0.419, total=0.363 orientation 2: C 761 THR OG1 : rot 96: bump=-0.031, HB=1.365, total=1.334 orientation 1: C 763 GLN : amide: bump=-0.010, HB=1.296, total=1.285 orientation 4: C 901 ADP O3' : rot 119: bump=0.000, HB=0.555, total=0.555 orientation 4: C 902 ADP O2' : rot 12: bump=0.000, HB=0.375, total=0.375 orientation 1: C 902 ADP O3' : rot -177: bump=0.000, HB=0.259, total=0.259 orientation 1: D 24 ASN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: D 33 ASN : amide: bump=-2.679, HB=0.204, total=-2.475 orientation 5: D 37 SER OG : rot -24: bump=-0.017, HB=1.318, total=1.301 orientation 1: D 40 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 42 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 43 GLN : amide: bump=-1.880, HB=1.109, total=-0.771, BADBUMP orientation 2: D 45 LYS NZ :NH3+ -163: bump=-2.069, HB=0.000, total=-2.069 orientation 1: D 50 GLN : amide: bump=-0.051, HB=0.000, total=-0.051 orientation 1: D 56 THR OG1 : rot -100: bump=-1.618, HB=0.000, total=-1.618, BADBUMP orientation 1: D 60 LYS NZ :NH3+ 180: bump=0.000, HB=0.468, total=0.468 orientation 3: D 62 LYS NZ :NH3+ 174: bump=-0.001, HB=0.000, total=-0.001 orientation 2: D 63 LYS NZ :NH3+ -152: bump=0.000, HB=0.000, total=0.000 orientation 1: D 69 CYS SG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 73 SER OG : rot 150: bump=0.000, HB=0.000, total=0.000 orientation 1: D 76 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 77 CYS SG : rot 180: bump=-0.008, HB=0.000, total=-0.008 orientation 1: D 78 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 4: D 81 LYS NZ :NH3+ -120: bump=-0.151, HB=0.000, total=-0.151 orientation 1: D 90 ASN : amide: bump=-2.805, HB=0.351, total=-2.454, BADBUMP orientation 1: D 91 ASN : amide: bump=-3.605, HB=0.211, total=-3.394, BADBUMP orientation 1: D 101 SER OG : rot 180: bump=-0.115, HB=0.000, total=-0.115 orientation 1: D 103 GLN : amide: bump=-6.305, HB=0.000, total=-6.305, BADBUMP orientation 1: D 105 CYS SG : rot 19: bump=-0.684, HB=0.684, total=0.001 orientation 1: D 109 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 110 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 112 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 115 HIS : no HD1: bump=-1.906, HB=0.463, total=-1.443 orientation 2: D 122 THR OG1 : rot 90: bump=-1.157, HB=0.007, total=-1.150 orientation 1: D 129 ASN : amide: bump=-0.036, HB=0.000, total=-0.036 orientation 10: D 134 TYR OH : rot -49: bump=-1.744, HB=1.743, total=-0.001, BADBUMP orientation 1: D 136 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 138 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 143 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 3: D 148 LYS NZ :NH3+ 150: bump=-1.189, HB=0.000, total=-1.189 orientation 2: D 164 LYS NZ :NH3+ -152: bump=-0.032, HB=0.004, total=-0.028 orientation 1: D 168 THR OG1 : rot 180: bump=-0.044, HB=0.000, total=-0.044 orientation 1: D 171 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 173 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 174 CYS SG : rot 96: bump=-2.325, HB=0.000, total=-2.325 orientation 5: D 180 THR OG1 : rot -117: bump=-1.371, HB=1.403, total=0.032 orientation 1: D 183 HIS : no HD1: bump=-4.117, HB=0.099, total=-4.019, BADBUMP orientation 1: D 184 CYS SG : rot 56: bump=-0.001, HB=0.000, total=-0.001 orientation 1: D 190 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 197 SER OG : rot 180: bump=-0.088, HB=0.000, total=-0.088 orientation 1: D 199 ASN : amide: bump=-0.169, HB=0.000, total=-0.169 orientation 1: D 203 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 2: D 209 CYS SG : rot -146: bump=0.000, HB=0.837, total=0.837 orientation 1: D 211 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 212 GLN : amide: bump=-0.415, HB=0.969, total=0.553 orientation 1: D 215 GLN : amide: bump=0.000, HB=0.000, total=0.000 orientation 3: D 217 LYS NZ :NH3+ 150: bump=-2.784, HB=0.903, total=-1.881, BADBUMP orientation 1: D 226 HIS : no HD1: bump=-0.466, HB=0.000, total=-0.466 orientation 2: D 231 LYS NZ :NH3+ -162: bump=-0.082, HB=0.000, total=-0.082 orientation 1: D 236 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 3: D 249 THR OG1 : rot 99: bump=-0.139, HB=1.429, total=1.290 orientation 4: D 251 LYS NZ :NH3+ -103: bump=-0.823, HB=1.189, total=0.366 orientation 3: D 252 THR OG1 : rot -47: bump=0.000, HB=0.001, total=0.001 orientation 1: D 260 ASN : amide: bump=-0.024, HB=0.000, total=-0.024 orientation 3: D 262 THR OG1 : rot -76: bump=0.000, HB=1.058, total=1.058 orientation 1: D 270 ASN : amide: bump=-1.134, HB=0.149, total=-0.985 orientation 2: D 276 SER OG : rot -79: bump=-0.013, HB=0.006, total=-0.007 orientation 1: D 277 LYS NZ :NH3+ -177: bump=0.000, HB=0.083, total=0.083 orientation 2: D 282 SER OG : rot 77: bump=-1.359, HB=0.484, total=-0.875, BADBUMP orientation 1: D 284 SER OG : rot 180: bump=-0.039, HB=0.000, total=-0.039 orientation 1: D 285 ASN : amide: bump=-0.273, HB=0.000, total=-0.273 orientation 1: D 288 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 295 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 296 ASN : amide: bump=0.000, HB=0.728, total=0.728 orientation 3: D 312 LYS NZ :NH3+ 159: bump=-0.469, HB=0.000, total=-0.469 orientation 1: D 315 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 316 THR OG1 : rot -110: bump=0.000, HB=0.000, total=0.000 orientation 1: D 317 HIS : no HD1: bump=-0.565, HB=0.000, total=-0.565 orientation 1: D 326 SER OG : rot 150: bump=-0.678, HB=0.000, total=-0.678 orientation 1: D 327 GLN : amide: bump=-1.946, HB=0.000, total=-1.946 orientation 2: D 330 THR OG1 : rot 74: bump=0.000, HB=0.356, total=0.356 orientation 4: D 336 LYS NZ :NH3+ -131: bump=-0.344, HB=0.000, total=-0.344 orientation 1: D 337 GLN : amide: bump=-0.661, HB=0.262, total=-0.399 orientation 1: D 340 HIS : no HD1: bump=-1.725, HB=0.000, total=-1.725 orientation 1: D 347 THR OG1 : rot -122: bump=-0.022, HB=0.000, total=-0.022 orientation 1: D 348 ASN : amide: bump=-1.580, HB=0.000, total=-1.580, BADBUMP orientation 1: D 351 ASN : amide: bump=-1.772, HB=0.000, total=-1.772 orientation 7: D 352 SER OG : rot -70: bump=-0.404, HB=1.643, total=1.239 orientation 1: D 375 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 382 GLN : amide: bump=-1.050, HB=0.000, total=-1.050 orientation 8: D 385 THR OG1 : rot -99: bump=-0.392, HB=1.315, total=0.923 orientation 1: D 386 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 387 ASN : amide: bump=-0.483, HB=0.000, total=-0.483 orientation 3: D 389 LYS NZ :NH3+ 174: bump=0.000, HB=0.000, total=0.000 orientation 1: D 398 GLN : amide: bump=-0.160, HB=0.000, total=-0.160 orientation 1: D 401 ASN : amide: bump=-5.076, HB=0.109, total=-4.968, BADBUMP orientation 7: D 403 THR OG1 : rot -83: bump=-0.400, HB=1.267, total=0.867 orientation 1: D 404 HIS : no HD1: bump=-0.084, HB=0.000, total=-0.084 orientation 1: D 415 CYS SG : rot 180: bump=-0.742, HB=0.000, total=-0.742 orientation 1: D 416 SER OG : rot 180: bump=-0.051, HB=0.000, total=-0.051 orientation 1: D 421 GLN : amide: bump=-0.669, HB=0.213, total=-0.456 orientation 1: D 425 LYS NZ :NH3+ -174: bump=-0.467, HB=0.000, total=-0.467 orientation 2: D 426 LYS NZ :NH3+ -140: bump=-0.374, HB=0.000, total=-0.374 orientation 1: D 443 ASN : amide: bump=-0.518, HB=0.000, total=-0.518 orientation 2: D 444 SER OG : rot 83: bump=0.000, HB=0.117, total=0.117 orientation 3: D 448 THR OG1 : rot -50: bump=0.000, HB=0.038, total=0.038 orientation 1: D 460 ASN : amide: bump=-0.863, HB=0.068, total=-0.795 orientation 2: D 462 SER OG : rot -75: bump=-0.006, HB=0.040, total=0.034 orientation 1: D 467 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 473 GLN : amide: bump=-0.972, HB=0.022, total=-0.950 orientation 1: D 475 THR OG1 : rot 180: bump=-0.216, HB=0.062, total=-0.155 orientation 1: D 486 LYS NZ :NH3+ 170: bump=0.000, HB=0.476, total=0.476 orientation 1: D 490 GLN : amide: bump=-0.036, HB=0.216, total=0.180 orientation 1: D 494 GLN : amide: bump=-2.665, HB=0.570, total=-2.095, BADBUMP orientation 5: D 495 TYR OH : rot 101: bump=0.000, HB=0.727, total=0.727 orientation 1: D 505 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 4: D 512 LYS NZ :NH3+ -118: bump=-0.127, HB=1.438, total=1.311 orientation 6: D 517 TYR OH : rot 15: bump=-0.110, HB=0.000, total=-0.110 orientation 1: D 522 CYS SG : rot 180: bump=-0.137, HB=0.000, total=-0.137 orientation 3: D 525 THR OG1 : rot 85: bump=0.000, HB=1.305, total=1.305 orientation 2: D 529 LYS NZ :NH3+ -154: bump=-0.002, HB=0.496, total=0.495 orientation 1: D 533 ASN : amide: bump=0.000, HB=0.140, total=0.140 orientation 2: D 535 CYS SG : rot 83: bump=0.000, HB=0.008, total=0.008 orientation 1: D 536 GLN : amide: bump=-1.093, HB=0.000, total=-1.093 orientation 1: D 538 ASN : amide: bump=-0.004, HB=0.765, total=0.760 orientation 1: D 541 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 543 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 555 SER OG : rot 180: bump=-0.690, HB=0.000, total=-0.690 orientation 1: D 558 ASN : amide: bump=-0.044, HB=0.000, total=-0.044 orientation 2: D 565 LYS NZ :NH3+ -144: bump=-1.087, HB=0.000, total=-1.087 orientation 3: D 572 CYS SG : rot -114: bump=0.000, HB=0.004, total=0.004 orientation 2: D 581 SER OG : rot -91: bump=-0.015, HB=0.002, total=-0.013 orientation 2: D 584 LYS NZ :NH3+ -165: bump=0.000, HB=0.000, total=0.000 orientation 1: D 589 ASN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: D 602 ASN : amide: bump=-1.044, HB=0.003, total=-1.041 orientation 1: D 603 GLN : amide: bump=-0.006, HB=0.000, total=-0.006 orientation 2: D 606 THR OG1 : rot 75: bump=0.000, HB=0.125, total=0.125 orientation 1: D 612 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 613 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 614 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 615 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 616 ASN : amide: bump=-1.506, HB=0.000, total=-1.506 orientation 1: D 623 THR OG1 : rot 180: bump=-0.356, HB=0.195, total=-0.161 orientation 4: D 644 TYR OH : rot 30: bump=0.000, HB=0.000, total=0.000 orientation 1: D 651 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 652 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 658 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 663 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 2: D 668 LYS NZ :NH3+ -152: bump=-0.267, HB=0.000, total=-0.267 orientation 1: D 677 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 2: D 679 THR OG1 : rot 67: bump=-0.208, HB=1.096, total=0.888 orientation 1: D 680 ASN : amide: bump=-0.801, HB=0.628, total=-0.172 orientation 1: D 683 SER OG : rot 180: bump=0.000, HB=0.014, total=0.014 orientation 3: D 691 CYS SG : rot 65: bump=-0.101, HB=1.174, total=1.072 orientation 1: D 696 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 702 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 5: D 705 SER OG : rot -92: bump=-0.067, HB=1.391, total=1.324 orientation 2: D 735 HIS : no HE2: bump=-3.939, HB=0.156, total=-3.783 orientation 2: D 746 SER OG : rot 111: bump=-0.671, HB=1.363, total=0.693 orientation 1: D 748 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: D 750 ASN : amide: bump=-0.006, HB=0.000, total=-0.006 orientation 1: D 754 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 9: D 755 TYR OH : rot -12: bump=-0.558, HB=1.515, total=0.956 orientation 3: D 761 THR OG1 : rot 84: bump=-0.226, HB=1.458, total=1.232 orientation 4: D 901 ADP O3' : rot 114: bump=0.000, HB=0.499, total=0.499 orientation 4: D 902 ADP O3' : rot 110: bump=0.000, HB=0.419, total=0.419 orientation 1: E 24 ASN : amide: bump=-0.035, HB=0.000, total=-0.035 orientation 1: E 33 ASN : amide: bump=-0.141, HB=0.133, total=-0.008 orientation 1: E 36 ASN : amide: bump=-2.175, HB=0.000, total=-2.175, BADBUMP orientation 1: E 37 SER OG : rot -50: bump=0.000, HB=0.000, total=0.000 orientation 1: E 40 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 42 SER OG : rot 180: bump=-0.949, HB=0.000, total=-0.949 orientation 1: E 43 GLN : amide: bump=-0.273, HB=0.000, total=-0.273 orientation 1: E 45 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 50 GLN : amide: bump=-0.116, HB=0.000, total=-0.116 orientation 5: E 56 THR OG1 : rot -23: bump=-1.262, HB=1.191, total=-0.071, BADBUMP orientation 1: E 60 LYS NZ :NH3+ 172: bump=-0.256, HB=0.000, total=-0.256 orientation 1: E 62 LYS NZ :NH3+ -169: bump=-2.312, HB=0.973, total=-1.339, BADBUMP orientation 1: E 63 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 69 CYS SG : rot 160: bump=-0.099, HB=0.000, total=-0.099 orientation 1: E 73 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 76 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 2: E 77 CYS SG : rot -50: bump=-0.987, HB=0.636, total=-0.351 orientation 1: E 78 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 81 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 85 ASN : amide: bump=-2.538, HB=0.662, total=-1.876, BADBUMP orientation 1: E 90 ASN : amide: bump=-1.147, HB=0.707, total=-0.441 orientation 1: E 91 ASN : amide: bump=-6.014, HB=0.058, total=-5.956, BADBUMP orientation 1: E 101 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 103 GLN : amide: bump=-0.021, HB=0.000, total=-0.021 orientation 3: E 109 LYS NZ :NH3+ 146: bump=-0.215, HB=0.000, total=-0.215 orientation 9: E 110 TYR OH : rot -40: bump=0.000, HB=0.112, total=0.112 orientation 1: E 112 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 3: E 122 THR OG1 : rot 128: bump=-1.011, HB=1.432, total=0.421 orientation 1: E 129 ASN : amide: bump=-0.063, HB=0.000, total=-0.063 orientation 2: E 134 TYR OH : rot 162: bump=0.000, HB=0.939, total=0.939 orientation 2: E 136 LYS NZ :NH3+ -160: bump=-0.216, HB=0.000, total=-0.216 orientation 1: E 138 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 143 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 3: E 148 LYS NZ :NH3+ 165: bump=-0.070, HB=0.910, total=0.840 orientation 4: E 164 LYS NZ :NH3+ -121: bump=-0.363, HB=0.506, total=0.143 orientation 2: E 168 THR OG1 : rot 94: bump=0.000, HB=0.683, total=0.683 orientation 1: E 171 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 174 CYS SG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 4: E 180 THR OG1 : rot -73: bump=0.000, HB=1.083, total=1.083 orientation 3: E 184 CYS SG : rot 47: bump=-1.454, HB=0.059, total=-1.395 orientation 1: E 190 LYS NZ :NH3+ -179: bump=0.000, HB=0.139, total=0.139 orientation 1: E 203 TYR OH : rot 180: bump=-0.560, HB=0.000, total=-0.560 orientation 3: E 209 CYS SG : rot -133: bump=-0.045, HB=0.631, total=0.587 orientation 4: E 211 LYS NZ :NH3+ -135: bump=-0.013, HB=0.000, total=-0.013 orientation 1: E 212 GLN : amide: bump=-0.694, HB=1.165, total=0.470 orientation 4: E 217 LYS NZ :NH3+ -119: bump=0.000, HB=0.000, total=0.000 orientation 1: E 226 HIS : no HD1: bump=-0.374, HB=0.000, total=-0.374 orientation 3: E 231 LYS NZ :NH3+ 145: bump=-0.124, HB=0.000, total=-0.124 orientation 3: E 236 LYS NZ :NH3+ 177: bump=0.000, HB=0.000, total=0.000 orientation 1: E 244 TYR OH : rot 180: bump=-0.049, HB=0.000, total=-0.049 orientation 3: E 249 THR OG1 : rot 115: bump=-0.203, HB=1.396, total=1.193 orientation 3: E 251 LYS NZ :NH3+ 140: bump=-0.379, HB=1.369, total=0.990 orientation 1: E 252 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 260 ASN : amide: bump=-1.110, HB=0.000, total=-1.110 orientation 3: E 262 THR OG1 : rot -83: bump=0.000, HB=1.258, total=1.258 orientation 1: E 270 ASN : amide: bump=-2.684, HB=0.398, total=-2.286, BADBUMP orientation 3: E 276 SER OG : rot -55: bump=0.000, HB=1.272, total=1.272 orientation 1: E 282 SER OG : rot -82: bump=-0.629, HB=0.000, total=-0.629 orientation 1: E 284 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 2: E 288 LYS NZ :NH3+ -154: bump=-0.243, HB=0.000, total=-0.243 orientation 1: E 295 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 296 ASN : amide: bump=-0.011, HB=0.716, total=0.705 orientation 1: E 312 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 315 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 2: E 316 THR OG1 : rot 72: bump=0.000, HB=0.061, total=0.061 orientation 1: E 317 HIS : no HD1: bump=-0.043, HB=0.000, total=-0.043 orientation 1: E 326 SER OG : rot 150: bump=0.000, HB=0.000, total=0.000 orientation 1: E 327 GLN : amide: bump=-0.032, HB=0.000, total=-0.032 orientation 3: E 330 THR OG1 : rot 77: bump=0.000, HB=0.037, total=0.037 orientation 2: E 336 LYS NZ :NH3+ -161: bump=-0.017, HB=0.000, total=-0.017 orientation 1: E 337 GLN : amide: bump=-1.362, HB=0.000, total=-1.362 orientation 1: E 340 HIS : no HD1: bump=-0.200, HB=0.000, total=-0.200 orientation 2: E 347 THR OG1 : rot -124: bump=-0.120, HB=0.155, total=0.035 orientation 1: E 348 ASN : amide: bump=-0.611, HB=0.000, total=-0.611 orientation 1: E 351 ASN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: E 352 SER OG : rot 134: bump=-0.717, HB=0.540, total=-0.176 orientation 1: E 375 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 382 GLN : amide: bump=0.000, HB=0.000, total=0.000 orientation 4: E 385 THR OG1 : rot -83: bump=-0.000, HB=1.238, total=1.237 orientation 4: E 386 LYS NZ :NH3+ -126: bump=-1.552, HB=1.360, total=-0.193 orientation 1: E 387 ASN : amide: bump=-0.828, HB=0.293, total=-0.535 orientation 3: E 389 LYS NZ :NH3+ 158: bump=-0.072, HB=0.121, total=0.049 orientation 1: E 398 GLN : amide: bump=-0.134, HB=0.000, total=-0.134 orientation 1: E 401 ASN : amide: bump=-0.069, HB=0.000, total=-0.069 orientation 1: E 403 THR OG1 : rot 62: bump=-0.368, HB=1.265, total=0.897 orientation 1: E 404 HIS : no HD1: bump=-0.071, HB=0.000, total=-0.071 orientation 1: E 415 CYS SG : rot 74: bump=-0.254, HB=0.091, total=-0.163 orientation 1: E 416 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 421 GLN : amide: bump=-2.003, HB=0.894, total=-1.110, BADBUMP orientation 1: E 425 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 4: E 426 LYS NZ :NH3+ -119: bump=-1.568, HB=0.000, total=-1.568 orientation 1: E 443 ASN : amide: bump=-0.313, HB=0.383, total=0.071 orientation 2: E 444 SER OG : rot 83: bump=0.000, HB=0.190, total=0.190 orientation 1: E 448 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 2: E 457 SER OG : rot 76: bump=0.000, HB=0.010, total=0.010 orientation 1: E 458 GLN : amide: bump=-0.245, HB=0.000, total=-0.245 orientation 1: E 460 ASN : amide: bump=-0.067, HB=0.000, total=-0.067 orientation 4: E 462 SER OG : rot -51: bump=-2.016, HB=1.361, total=-0.655 orientation 1: E 467 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 473 GLN : amide: bump=-0.033, HB=0.000, total=-0.033 orientation 3: E 475 THR OG1 : rot -123: bump=-0.697, HB=0.733, total=0.036, BADBUMP orientation 3: E 486 LYS NZ :NH3+ 137: bump=0.000, HB=0.316, total=0.316 orientation 1: E 495 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 499 HIS : no HD1: bump=-0.053, HB=0.000, total=-0.053 orientation 4: E 502 LYS NZ :NH3+ -129: bump=-0.236, HB=1.045, total=0.809 orientation 1: E 505 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 6: E 509 THR OG1 : rot -11: bump=-0.318, HB=1.128, total=0.810, BADBUMP orientation 2: E 511 SER OG : rot 117: bump=0.000, HB=0.715, total=0.715 orientation 2: E 512 LYS NZ :NH3+ -144: bump=-0.010, HB=0.142, total=0.132 orientation 1: E 517 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 2: E 522 CYS SG : rot 95: bump=-0.032, HB=1.155, total=1.123 orientation 3: E 525 THR OG1 : rot -31: bump=-0.024, HB=0.220, total=0.195 orientation 1: E 529 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 533 ASN : amide: bump=-0.987, HB=0.000, total=-0.987 orientation 3: E 535 CYS SG : rot -2: bump=0.000, HB=0.072, total=0.072 orientation 1: E 536 GLN : amide: bump=-1.018, HB=0.000, total=-1.018 orientation 1: E 538 ASN : amide: bump=-0.013, HB=0.007, total=-0.006 orientation 1: E 541 SER OG : rot 180: bump=-0.085, HB=0.000, total=-0.085 orientation 3: E 543 LYS NZ :NH3+ 146: bump=-1.803, HB=0.000, total=-1.803, BADBUMP orientation 2: E 549 THR OG1 : rot 73: bump=0.000, HB=0.360, total=0.360 orientation 1: E 555 SER OG : rot 180: bump=-0.398, HB=0.000, total=-0.398 orientation 1: E 558 ASN : amide: bump=-0.039, HB=0.000, total=-0.039 orientation 1: E 565 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 568 GLN : amide: bump=-0.361, HB=0.000, total=-0.361 orientation 3: E 572 CYS SG : rot -116: bump=-0.003, HB=0.061, total=0.058 orientation 6: E 581 SER OG : rot -104: bump=-0.258, HB=1.445, total=1.188 orientation 1: E 584 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 589 ASN : amide: bump=-0.000, HB=0.761, total=0.760 orientation 1: E 603 GLN : amide: bump=-0.437, HB=0.000, total=-0.437 orientation 1: E 606 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 612 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 613 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 614 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 615 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 616 ASN : amide: bump=-0.717, HB=0.000, total=-0.717 orientation 1: E 623 THR OG1 : rot 150: bump=-0.333, HB=0.000, total=-0.333 orientation 1: E 641 GLN : amide: bump=-0.119, HB=0.000, total=-0.119 orientation 1: E 644 TYR OH : rot 180: bump=-0.011, HB=0.000, total=-0.011 orientation 2: E 651 LYS NZ :NH3+ -165: bump=-0.173, HB=0.000, total=-0.173 orientation 5: E 652 SER OG : rot -88: bump=-1.837, HB=1.871, total=0.034 orientation 1: E 658 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 663 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 2: E 664 SER OG : rot -169: bump=-1.182, HB=0.000, total=-1.182 orientation 1: E 668 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 677 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 8: E 679 THR OG1 : rot -98: bump=-1.323, HB=1.271, total=-0.052 orientation 1: E 680 ASN : amide: bump=-0.824, HB=0.000, total=-0.824 orientation 3: E 683 SER OG : rot -75: bump=-0.352, HB=0.518, total=0.166 orientation 2: E 695 CYS SG : rot -128: bump=0.000, HB=0.160, total=0.160 orientation 2: E 696 LYS NZ :NH3+ -178: bump=0.000, HB=0.000, total=0.000 orientation 1: E 702 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 3: E 705 SER OG : rot -60: bump=-0.079, HB=1.341, total=1.262 orientation 2: E 735 HIS : no HE2: bump=-5.658, HB=1.132, total=-4.526, BADBUMP orientation 1: E 746 SER OG : rot 88: bump=0.000, HB=1.127, total=1.127 orientation 1: E 748 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: E 750 ASN : amide: bump=-0.032, HB=0.661, total=0.630 orientation 1: E 754 LYS NZ :NH3+ -178: bump=-2.694, HB=0.974, total=-1.720, BADBUMP orientation 6: E 755 TYR OH : rot 47: bump=-0.700, HB=1.641, total=0.940 orientation 2: E 761 THR OG1 : rot 66: bump=0.000, HB=0.361, total=0.361 orientation 5: E 901 ADP O3' : rot 100: bump=0.000, HB=0.481, total=0.481 orientation 4: E 902 ADP O2' : rot 14: bump=0.000, HB=0.468, total=0.468 orientation 6: E 902 ADP O3' : rot -170: bump=0.000, HB=0.268, total=0.268 orientation 1: F 24 ASN : amide: bump=-2.093, HB=0.630, total=-1.463, BADBUMP orientation 1: F 33 ASN : amide: bump=-2.639, HB=0.000, total=-2.639, BADBUMP orientation 1: F 36 ASN : amide: bump=-0.005, HB=0.000, total=-0.005 orientation 4: F 37 SER OG : rot -36: bump=-0.029, HB=1.308, total=1.279 orientation 4: F 40 SER OG : rot -139: bump=-0.755, HB=1.624, total=0.869 orientation 4: F 42 SER OG : rot 122: bump=-0.476, HB=1.374, total=0.898 orientation 1: F 43 GLN : amide: bump=-0.119, HB=0.366, total=0.247 orientation 1: F 45 LYS NZ :NH3+ 180: bump=-0.357, HB=0.000, total=-0.357 orientation 1: F 50 GLN : amide: bump=-0.046, HB=0.831, total=0.785 orientation 1: F 56 THR OG1 : rot 110: bump=-0.243, HB=0.000, total=-0.243 orientation 3: F 60 LYS NZ :NH3+ 153: bump=-0.156, HB=0.000, total=-0.156 orientation 4: F 62 LYS NZ :NH3+ -148: bump=0.000, HB=0.000, total=0.000 orientation 3: F 63 LYS NZ :NH3+ 177: bump=0.000, HB=0.000, total=0.000 orientation 2: F 69 CYS SG : rot -110: bump=-0.494, HB=0.000, total=-0.494 orientation 1: F 73 SER OG : rot 180: bump=-0.605, HB=0.000, total=-0.605 orientation 2: F 76 THR OG1 : rot -140: bump=-0.019, HB=0.000, total=-0.019 orientation 2: F 77 CYS SG : rot -60: bump=-0.387, HB=0.496, total=0.109 orientation 1: F 85 ASN : amide: bump=-7.331, HB=0.530, total=-6.800, BADBUMP orientation 1: F 90 ASN : amide: bump=-1.456, HB=0.000, total=-1.456 orientation 1: F 91 ASN : amide: bump=-3.319, HB=0.994, total=-2.325, BADBUMP orientation 1: F 101 SER OG : rot 180: bump=-1.236, HB=0.000, total=-1.236 orientation 1: F 103 GLN : amide: bump=-2.358, HB=0.691, total=-1.667, BADBUMP orientation 1: F 105 CYS SG : rot 180: bump=-0.413, HB=0.000, total=-0.413 orientation 1: F 109 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 4: F 110 TYR OH : rot 30: bump=0.000, HB=0.000, total=0.000 orientation 1: F 112 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 3: F 122 THR OG1 : rot -32: bump=-0.147, HB=0.518, total=0.371 orientation 1: F 127 THR OG1 : rot 180: bump=-0.134, HB=0.000, total=-0.134 orientation 1: F 129 ASN : amide: bump=-0.091, HB=0.026, total=-0.065 orientation 6: F 134 TYR OH : rot 0: bump=0.000, HB=0.439, total=0.439 orientation 1: F 136 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 138 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 2: F 143 TYR OH : rot 165: bump=0.000, HB=0.000, total=0.000 orientation 1: F 148 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 164 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 3: F 168 THR OG1 : rot 33: bump=-0.110, HB=0.194, total=0.084 orientation 2: F 171 SER OG : rot 34: bump=0.000, HB=0.148, total=0.148 orientation 1: F 173 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 174 CYS SG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 2: F 180 THR OG1 : rot -66: bump=-0.100, HB=1.381, total=1.282 orientation 1: F 184 CYS SG : rot 160: bump=-1.524, HB=0.000, total=-1.524 orientation 3: F 190 LYS NZ :NH3+ 151: bump=-0.140, HB=0.000, total=-0.140 orientation 1: F 197 SER OG : rot 180: bump=0.000, HB=0.089, total=0.089 orientation 1: F 199 ASN : amide: bump=-1.434, HB=1.136, total=-0.297, BADBUMP orientation 1: F 203 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 6: F 209 CYS SG : rot -14: bump=-0.458, HB=0.765, total=0.307 orientation 3: F 211 LYS NZ :NH3+ 157: bump=-1.675, HB=1.666, total=-0.010, BADBUMP orientation 1: F 212 GLN : amide: bump=-0.599, HB=1.190, total=0.591 orientation 1: F 215 GLN : amide: bump=-0.018, HB=0.000, total=-0.018 orientation 1: F 217 LYS NZ :NH3+ -168: bump=-2.430, HB=0.824, total=-1.606, BADBUMP orientation 1: F 226 HIS : no HD1: bump=-2.971, HB=0.000, total=-2.971 orientation 1: F 231 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 236 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 3: F 249 THR OG1 : rot -98: bump=0.000, HB=1.274, total=1.274 orientation 3: F 251 LYS NZ :NH3+ 147: bump=-0.210, HB=1.515, total=1.305 orientation 1: F 252 THR OG1 : rot 180: bump=-0.110, HB=0.000, total=-0.110 orientation 1: F 260 ASN : amide: bump=-1.803, HB=0.000, total=-1.803 orientation 5: F 262 THR OG1 : rot -100: bump=-0.005, HB=1.276, total=1.271 orientation 1: F 270 ASN : amide: bump=-0.857, HB=0.562, total=-0.295, BADBUMP orientation 1: F 276 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 277 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 2: F 282 SER OG : rot -150: bump=-1.714, HB=0.000, total=-1.714, BADBUMP orientation 1: F 285 ASN : amide: bump=-0.043, HB=0.000, total=-0.043 orientation 1: F 295 LYS NZ :NH3+ 172: bump=0.000, HB=0.055, total=0.055 orientation 1: F 296 ASN : amide: bump=0.000, HB=0.000, total=0.000 orientation 3: F 312 LYS NZ :NH3+ 161: bump=-0.077, HB=0.000, total=-0.077 orientation 1: F 315 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 2: F 316 THR OG1 : rot 25: bump=-2.516, HB=1.097, total=-1.419, BADBUMP orientation 1: F 317 HIS : no HD1: bump=-0.005, HB=0.000, total=-0.005 orientation 2: F 326 SER OG : rot -60: bump=-0.142, HB=0.813, total=0.671 orientation 1: F 327 GLN : amide: bump=-0.993, HB=0.039, total=-0.954 orientation 2: F 330 THR OG1 : rot 78: bump=0.000, HB=0.050, total=0.050 orientation 1: F 336 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 337 GLN : amide: bump=-1.672, HB=0.000, total=-1.672 orientation 1: F 340 HIS : no HD1: bump=-4.141, HB=0.000, total=-4.141, BADBUMP orientation 2: F 347 THR OG1 : rot -120: bump=-0.079, HB=0.388, total=0.309 orientation 1: F 348 ASN : amide: bump=-1.000, HB=0.000, total=-1.000 orientation 1: F 351 ASN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: F 352 SER OG : rot 29: bump=-0.400, HB=1.150, total=0.751 orientation 1: F 375 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 382 GLN : amide: bump=-0.033, HB=0.000, total=-0.033 orientation 5: F 385 THR OG1 : rot -102: bump=-0.010, HB=1.308, total=1.298 orientation 1: F 386 LYS NZ :NH3+ 171: bump=-1.949, HB=1.541, total=-0.409 orientation 1: F 387 ASN : amide: bump=-0.014, HB=0.220, total=0.206 orientation 3: F 389 LYS NZ :NH3+ 147: bump=-0.702, HB=1.617, total=0.914 orientation 1: F 398 GLN : amide: bump=-0.376, HB=0.701, total=0.326 orientation 1: F 401 ASN : amide: bump=-0.041, HB=0.000, total=-0.041 orientation 6: F 403 THR OG1 : rot -98: bump=-0.114, HB=1.405, total=1.290 orientation 1: F 404 HIS : no HD1: bump=-0.130, HB=0.000, total=-0.130 orientation 2: F 415 CYS SG : rot 72: bump=-0.181, HB=0.009, total=-0.172 orientation 1: F 416 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 421 GLN : amide: bump=0.000, HB=0.161, total=0.161 orientation 1: F 425 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 426 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 436 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 443 ASN : amide: bump=-1.750, HB=0.010, total=-1.740 orientation 2: F 444 SER OG : rot 80: bump=0.000, HB=0.210, total=0.210 orientation 1: F 448 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 5: F 457 SER OG : rot -40: bump=-0.556, HB=1.478, total=0.921 orientation 1: F 460 ASN : amide: bump=-0.183, HB=0.277, total=0.094 orientation 3: F 462 SER OG : rot -58: bump=-0.054, HB=0.416, total=0.362 orientation 1: F 467 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 473 GLN : amide: bump=-0.279, HB=0.000, total=-0.279 orientation 1: F 475 THR OG1 : rot 180: bump=-0.403, HB=0.103, total=-0.300 orientation 1: F 486 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 490 GLN : amide: bump=-0.028, HB=0.000, total=-0.028 orientation 1: F 494 GLN : amide: bump=0.000, HB=0.000, total=0.000 orientation 4: F 495 TYR OH : rot 127: bump=0.000, HB=0.006, total=0.006 orientation 2: F 499 HIS : no HE2: bump=-0.639, HB=0.002, total=-0.636 orientation 1: F 505 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 509 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 3: F 512 LYS NZ :NH3+ 131: bump=-0.759, HB=1.620, total=0.861 orientation 2: F 517 TYR OH : rot 165: bump=-0.068, HB=0.000, total=-0.068 orientation 1: F 522 CYS SG : rot 96: bump=-0.486, HB=0.906, total=0.420 orientation 2: F 524 LYS NZ :NH3+ -137: bump=-0.849, HB=1.424, total=0.575 orientation 5: F 525 THR OG1 : rot -56: bump=0.000, HB=0.205, total=0.205 orientation 1: F 529 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 533 ASN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: F 535 CYS SG : rot 180: bump=-0.271, HB=0.000, total=-0.271 orientation 1: F 536 GLN : amide: bump=-2.569, HB=0.004, total=-2.564, BADBUMP orientation 1: F 538 ASN : amide: bump=-0.007, HB=0.583, total=0.576 orientation 1: F 541 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 2: F 543 LYS NZ :NH3+ -166: bump=-0.099, HB=0.000, total=-0.099 orientation 1: F 555 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 558 ASN : amide: bump=0.000, HB=0.000, total=0.000 orientation 2: F 565 LYS NZ :NH3+ -173: bump=-0.007, HB=0.000, total=-0.007 orientation 3: F 572 CYS SG : rot -123: bump=-1.775, HB=0.791, total=-0.984 orientation 2: F 581 SER OG : rot -89: bump=-0.009, HB=0.236, total=0.227 orientation 1: F 584 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 589 ASN : amide: bump=0.000, HB=0.328, total=0.328 orientation 1: F 602 ASN : amide: bump=-0.536, HB=0.000, total=-0.536 orientation 1: F 603 GLN : amide: bump=-0.014, HB=0.000, total=-0.014 orientation 2: F 606 THR OG1 : rot 74: bump=0.000, HB=0.284, total=0.284 orientation 1: F 612 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 613 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 614 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 4: F 615 LYS NZ :NH3+ -123: bump=0.000, HB=0.000, total=0.000 orientation 1: F 616 ASN : amide: bump=-2.525, HB=0.644, total=-1.880, BADBUMP orientation 1: F 623 THR OG1 : rot 180: bump=-0.017, HB=0.000, total=-0.017 orientation 1: F 644 TYR OH : rot 180: bump=-0.283, HB=0.000, total=-0.283 orientation 1: F 651 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 652 SER OG : rot 32: bump=-2.703, HB=1.081, total=-1.622, BADBUMP orientation 1: F 658 LYS NZ :NH3+ 180: bump=-0.039, HB=0.000, total=-0.039 orientation 1: F 663 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 664 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 2: F 668 LYS NZ :NH3+ -164: bump=0.000, HB=0.000, total=0.000 orientation 1: F 677 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 6: F 679 THR OG1 : rot -5: bump=-0.310, HB=1.198, total=0.888, BADBUMP orientation 1: F 680 ASN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: F 683 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: F 692 GLN : amide: bump=-0.082, HB=0.000, total=-0.082 orientation 2: F 695 CYS SG : rot 72: bump=0.000, HB=0.774, total=0.774 orientation 3: F 696 LYS NZ :NH3+ 129: bump=-0.483, HB=0.000, total=-0.483 orientation 3: F 702 SER OG : rot 73: bump=-0.009, HB=1.052, total=1.043 orientation 2: F 705 SER OG : rot 82: bump=0.000, HB=0.051, total=0.051 orientation 1: F 735 HIS : no HD1: bump=-0.256, HB=0.804, total=0.548 orientation 2: F 746 SER OG : rot 115: bump=-0.221, HB=1.302, total=1.081 orientation 4: F 748 SER OG : rot -54: bump=0.000, HB=1.205, total=1.205 orientation 1: F 750 ASN : amide: bump=-1.394, HB=0.000, total=-1.394 orientation 1: F 754 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 2: F 761 THR OG1 : rot 75: bump=0.000, HB=0.569, total=0.569 orientation 4: F 901 ADP O3' : rot 109: bump=0.000, HB=0.504, total=0.504 orientation 3: F 902 ADP O3' : rot 111: bump=0.000, HB=0.468, total=0.468 orientation 4: G 49 THR OG1 : rot 86: bump=-0.948, HB=1.600, total=0.652 orientation 1: G 50 ASN : amide: bump=-0.081, HB=0.200, total=0.120 orientation 1: G 53 GLN : amide: bump=-1.087, HB=0.000, total=-1.087 orientation 1: G 65 GLN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: G 66 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 67 GLN : amide: bump=-0.357, HB=1.247, total=0.889 orientation 2: G 68 SER OG : rot -87: bump=0.000, HB=0.421, total=0.421 orientation 1: G 122 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 124 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 131 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 3: G 134 LYS NZ :NH3+ 174: bump=0.000, HB=0.000, total=0.000 orientation 1: G 136 GLN : amide: bump=-0.654, HB=0.835, total=0.181 orientation 1: G 142 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 2: G 148 HIS : no HE2: bump=-0.153, HB=0.000, total=-0.153 orientation 4: G 157 SER OG : rot -14: bump=-0.170, HB=1.010, total=0.840 orientation 2: G 160 LYS NZ :NH3+ -141: bump=-0.013, HB=0.094, total=0.081 orientation 7: G 162 TYR OH : rot 15: bump=0.000, HB=0.262, total=0.262 orientation 2: G 163 THR OG1 : rot 89: bump=0.000, HB=1.177, total=1.177 orientation 1: G 165 ASN : amide: bump=-0.605, HB=2.622, total=2.017 orientation 1: G 166 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 168 GLN : amide: bump=-0.287, HB=0.550, total=0.264 orientation 1: G 172 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 177 THR OG1 : rot 79: bump=-0.019, HB=1.292, total=1.273 orientation 3: G 180 LYS NZ :NH3+ 149: bump=0.000, HB=0.308, total=0.308 orientation 1: G 181 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 184 ASN : amide: bump=-0.026, HB=0.000, total=-0.026 orientation 2: G 186 HIS : no HE2: bump=-1.153, HB=0.000, total=-1.153 orientation 1: G 188 HIS : no HD1: bump=-0.287, HB=0.000, total=-0.287 orientation 1: G 193 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 194 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 196 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 198 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 200 GLN : amide: bump=-0.089, HB=0.087, total=-0.002 orientation 1: G 201 ASN : amide: bump=-0.237, HB=0.000, total=-0.237 orientation 1: G 202 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 205 GLN : amide: bump=0.000, HB=0.000, total=0.000 orientation 4: G 210 CYS SG : rot -123: bump=-0.077, HB=0.390, total=0.313 orientation 4: G 214 THR OG1 : rot -84: bump=0.000, HB=0.946, total=0.946 orientation 1: G 224 GLN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: G 225 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 231 GLN : amide: bump=-0.121, HB=0.163, total=0.041 orientation 1: G 233 GLN : amide: bump=-0.074, HB=0.668, total=0.595 orientation 1: G 240 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 4: G 243 SER OG : rot -82: bump=0.000, HB=0.001, total=0.001 orientation 1: G 245 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 246 THR OG1 : rot 88: bump=-0.110, HB=0.000, total=-0.110 orientation 1: G 249 GLN : amide: bump=-0.008, HB=0.000, total=-0.008 orientation 1: G 251 GLN : amide: bump=-0.240, HB=0.294, total=0.054 orientation 1: G 252 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 256 HIS : no HD1: bump=-0.175, HB=0.000, total=-0.175 orientation 1: G 257 LYS NZ :NH3+ 162: bump=0.000, HB=0.000, total=0.000 orientation 1: G 259 GLN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: G 269 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 273 GLN : amide: bump=-0.475, HB=1.424, total=0.949 orientation 1: G 278 GLN : amide: bump=-0.507, HB=1.376, total=0.869 orientation 1: G 280 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 2: G 284 SER OG : rot 154: bump=-0.006, HB=0.020, total=0.015 orientation 1: G 285 GLN : amide: bump=0.000, HB=0.000, total=0.000 orientation 1: G 294 ASN : amide: bump=-3.258, HB=0.743, total=-2.515, BADBUMP orientation 3: G 296 THR OG1 : rot -45: bump=-0.172, HB=1.204, total=1.032 orientation 1: G 301 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 304 GLN : amide: bump=-0.047, HB=0.000, total=-0.047 orientation 2: G 308 SER OG : rot 74: bump=0.000, HB=0.085, total=0.085 orientation 3: G 315 SER OG : rot 80: bump=0.000, HB=1.171, total=1.171 orientation 2: G 319 THR OG1 : rot 87: bump=-3.825, HB=1.132, total=-2.693, BADBUMP orientation 1: G 320 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 325 LYS NZ :NH3+ 164: bump=-0.343, HB=0.000, total=-0.343 orientation 1: G 328 GLN : amide: bump=-0.258, HB=0.000, total=-0.258 orientation 2: G 333 LYS NZ :NH3+ -151: bump=-0.307, HB=0.000, total=-0.307 orientation 7: G 334 TYR OH : rot 5: bump=-1.420, HB=1.437, total=0.016 orientation 1: G 335 ASN : amide: bump=-0.279, HB=0.649, total=0.370 orientation 1: G 336 TYR OH : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 4: G 337 THR OG1 : rot 14: bump=-1.202, HB=0.950, total=-0.252 orientation 1: G 347 CYS SG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 350 GLN : amide: bump=-0.001, HB=0.083, total=0.082 orientation 1: G 352 THR OG1 : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 5: G 354 TYR OH : rot 25: bump=-0.322, HB=0.066, total=-0.256 orientation 13: G 363 TYR OH : rot -160: bump=-0.816, HB=1.329, total=0.513 orientation 1: G 372 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 382 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 1: G 385 GLN : amide: bump=-0.390, HB=0.000, total=-0.390 orientation 1: G 386 LYS NZ :NH3+ 180: bump=0.000, HB=0.000, total=0.000 orientation 3: G 388 SER OG : rot -90: bump=-0.668, HB=1.559, total=0.891 orientation 1: G 392 ASN : amide: bump=-0.690, HB=0.000, total=-0.690 orientation 1: G 396 ASN : amide: bump=-0.749, HB=0.000, total=-0.749 orientation 3: G 398 CYS SG : rot -24: bump=-0.624, HB=0.231, total=-0.393 orientation 1: G 403 SER OG : rot 180: bump=-0.107, HB=0.000, total=-0.107 orientation 4: G 407 THR OG1 : rot -14: bump=-1.028, HB=0.830, total=-0.198, BADBUMP orientation 1: G 409 SER OG : rot 180: bump=0.000, HB=0.000, total=0.000 orientation 3: G 419 LYS NZ :NH3+ 160: bump=0.000, HB=0.698, total=0.698 orientation 3: G 430 LYS NZ :NH3+ 150: bump=0.000, HB=0.197, total=0.197 orientation 2: G 435 SER OG : rot -67: bump=0.000, HB=0.033, total=0.033 orientation 1: G 439 LYS NZ :NH3+ 170: bump=-0.619, HB=0.000, total=-0.619 Processing set: G 427 SER OG [3]: G 371 GLN [2] permutations: 6 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 0.322 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : 0.322 > : 0.323 > : 0.323 > : 0.323 > : 0.323 > : 0.323 > : 0.323 > : 0.323 > : 0.323 > : 0.323 > : 0.323 > : 0.323 > : 0.323 > : 0.323 > : 0.323 > : 0.323 > : 0.323 > : 0.323 > : 0.323 > : 0.323 Optimal score following high resolution, local optimization: 0.323 Processing set: G 215 HIS [6]: G 209 ASN [2] permutations: 12 Computing dot scores Num optimizations problems to be solved for this clique: 6 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 1.144 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following high resolution, local optimization: 1.144 Processing set: G 151 THR OG1 [1]: G 150 SER OG [2] permutations: 2 Computing dot scores Num optimizations problems to be solved for this clique: 1 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 > : 0.117 Optimal score following high resolution, local optimization: 0.117 Processing set: G 140 CYS SG [3]: G 128 THR OG1 [5]: G 125 CYS SG [3] permutations: 45 Computing dot scores Num optimizations problems to be solved for this clique: 1 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 2.470 > : 2.470 > : 2.470 > : 2.470 > : 2.470 > : 2.470 > : 2.470 > : 2.470 > : 2.470 > : 2.470 > : 2.470 > : 2.470 > : 2.470 > : 2.470 > : 2.470 > : 2.470 > : 2.470 > : 2.470 > : 2.470 > : 2.470 > : 2.470 > : 2.470 > : 2.485 > : 2.485 > : 2.485 > : 2.485 > : 2.489 > : 2.489 > : 2.489 > : 2.489 > : 2.489 > : 2.489 > : 2.489 > : 2.489 > : 2.550 > : 2.550 > : 2.550 > : 2.550 > : 2.559 > : 2.559 > : 2.608 > : 2.608 > : 2.608 > : 2.617 > : 2.617 > : 2.624 > : 2.624 > : 2.626 > : 2.626 > : 2.626 > : 2.626 > : 2.626 > : 2.626 > : 2.626 > : 2.626 > : 2.626 > : 2.626 > : 2.626 > : 2.626 > : 2.626 > : 2.626 Optimal score following high resolution, local optimization: 2.626 Processing set: F 763 GLN [2]: F 760 GLN [2] permutations: 4 Computing dot scores Num optimizations problems to be solved for this clique: 4 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -0.649 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following high resolution, local optimization: -0.649 Processing set: F 755 TYR OH [17]: F 624 ASN [2] permutations: 34 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -4.450 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -4.450 > : -4.450 > : -4.450 > : -4.450 > : -4.450 > : -4.450 > : -4.450 > : -4.450 > : -4.450 > : -4.313 > : -4.313 > : -4.313 > : -4.313 > : -4.313 > : -4.313 > : -4.313 > : -4.313 > : -4.313 > : -4.313 > : -4.313 Optimal score following high resolution, local optimization: -4.313 Processing set: F 902 ADP O2' [8]: F 691 CYS SG [2]: F 688 THR OG1 [3] : F 660 ASN [2] permutations: 96 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 1.527 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.527 > : 1.538 > : 1.538 > : 1.547 > : 1.547 > : 1.551 > : 1.551 > : 1.554 > : 1.554 > : 1.555 > : 1.555 > : 1.555 > : 1.555 > : 1.555 > : 1.555 > : 1.555 > : 1.555 > : 1.555 > : 1.555 > : 1.555 Optimal score following high resolution, local optimization: 1.555 Processing set: F 568 GLN [2]: F 244 TYR OH [11] permutations: 22 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -1.622 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -1.622 > : -1.620 > : -1.620 > : -1.617 > : -1.617 > : -1.615 > : -1.615 > : -1.613 > : -1.613 > : -1.613 > : -1.613 > : -1.613 > : -1.613 > : -1.613 > : -1.613 > : -1.613 > : -1.613 > : -1.613 > : -1.613 > : -1.613 Optimal score following high resolution, local optimization: -1.613 Processing set: F 641 GLN [2]: F 511 SER OG [2] permutations: 4 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -2.022 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -2.022 > : -2.022 > : -2.022 > : -2.022 > : -2.022 > : -2.022 > : -2.022 > : -2.022 > : -2.022 > : -2.022 > : -2.022 > : -2.022 > : -2.022 > : -2.022 > : -2.022 > : -2.022 > : -2.022 > : -2.022 > : -2.022 > : -2.022 Optimal score following high resolution, local optimization: -2.022 Processing set: E 215 GLN [2]: F 458 GLN [2] permutations: 4 Computing dot scores Num optimizations problems to be solved for this clique: 4 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 1.201 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following high resolution, local optimization: 1.201 Processing set: F 459 SER OG [3]: F 406 HIS [6] permutations: 18 Computing dot scores Num optimizations problems to be solved for this clique: 5 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -0.934 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -0.934 > : -0.934 > : -0.927 > : -0.927 > : -0.924 > : -0.924 > : -0.924 > : -0.924 > : -0.924 > : -0.924 > : -0.924 > : -0.924 > : -0.924 > : -0.924 > : -0.924 > : -0.924 > : -0.924 > : -0.924 > : -0.924 > : -0.924 Optimal score following high resolution, local optimization: -0.924 Processing set: F 901 ADP O2' [11]: F 384 HIS [6] permutations: 66 Computing dot scores Num optimizations problems to be solved for this clique: 5 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 1.353 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : 1.353 > : 1.353 > : 1.359 > : 1.359 > : 1.362 > : 1.362 > : 1.364 > : 1.364 > : 1.364 > : 1.364 > : 1.364 > : 1.364 > : 1.364 > : 1.364 > : 1.364 > : 1.364 > : 1.364 > : 1.364 > : 1.364 > : 1.364 Optimal score following high resolution, local optimization: 1.364 Processing set: F 288 LYS NZ [4]: F 284 SER OG [2] permutations: 8 Computing dot scores Num optimizations problems to be solved for this clique: 1 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 0.909 > : -1.067 > : -1.067 > : -1.067 > : -1.067 > : -1.067 > : -0.669 > : -0.465 > : -0.299 > : -0.260 > : -0.184 > : 0.354 > : 0.550 > : 0.625 > : 0.787 > : 0.974 > : 1.208 > : 1.208 > : 1.208 > : 1.236 > : 1.246 > : 1.400 > : 1.452 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.521 > : 1.524 > : 1.524 > : 1.530 > : 1.530 > : 1.580 > : 1.580 > : 1.580 > : 1.580 > : 1.580 > : 1.580 > : 1.580 > : 1.580 > : 1.580 > : 1.580 > : 1.580 > : 1.580 > : 1.580 > : 1.580 Optimal score following high resolution, local optimization: 1.580 Processing set: F 183 HIS [6]: F 115 HIS [6] permutations: 36 Computing dot scores Num optimizations problems to be solved for this clique: 6 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -1.958 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following high resolution, local optimization: -1.958 Processing set: F 81 LYS NZ [4]: F 78 SER OG [1] permutations: 4 Computing dot scores Num optimizations problems to be solved for this clique: 1 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 0.016 > : 0.016 > : 0.016 > : 0.017 > : 0.017 > : 0.018 > : 0.018 > : 0.019 > : 0.019 > : 0.020 > : 0.020 > : 0.020 > : 0.020 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 > : 0.021 Optimal score following high resolution, local optimization: 0.021 Processing set: E 763 GLN [2]: E 760 GLN [2] permutations: 4 Computing dot scores Num optimizations problems to be solved for this clique: 4 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -0.883 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following high resolution, local optimization: -0.883 Processing set: D 509 THR OG1 [3]: E 692 GLN [2] permutations: 6 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 0.354 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : 0.354 > : 0.354 > : 0.354 > : 0.354 > : 0.354 > : 0.354 > : 0.409 > : 0.409 > : 0.409 > : 0.409 > : 0.409 > : 0.409 > : 0.409 > : 0.409 > : 0.409 > : 0.409 > : 0.409 > : 0.409 > : 0.409 > : 0.409 Optimal score following high resolution, local optimization: 0.409 Processing set: E 691 CYS SG [2]: E 688 THR OG1 [6]: E 660 ASN [2] permutations: 24 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -1.952 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 > : -1.952 Optimal score following high resolution, local optimization: -1.952 Processing set: E 624 ASN [2]: E 524 LYS NZ [4] permutations: 8 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 2.470 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : 2.424 > : 2.506 > : 2.513 > : 2.722 > : 2.837 > : 2.928 > : 2.940 > : 2.975 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 > : 2.997 Optimal score following high resolution, local optimization: 2.997 Processing set: F 549 THR OG1 [6]: E 602 ASN [2] permutations: 12 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 1.057 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : 1.057 > : 1.057 > : 1.134 > : 1.134 > : 1.134 > : 1.134 > : 1.134 > : 1.134 > : 1.134 > : 1.134 > : 1.134 > : 1.134 > : 1.134 > : 1.134 > : 1.134 > : 1.134 > : 1.134 > : 1.134 > : 1.134 > : 1.134 Optimal score following high resolution, local optimization: 1.134 Processing set: E 494 GLN [2]: E 490 GLN [2] permutations: 4 Computing dot scores Num optimizations problems to be solved for this clique: 4 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -3.064 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following high resolution, local optimization: -3.064 Processing set: E 436 THR OG1 [3]: E 127 THR OG1 [2] permutations: 6 Computing dot scores Num optimizations problems to be solved for this clique: 1 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 > : 0.000 Optimal score following high resolution, local optimization: 0.000 Processing set: E 406 HIS [6]: E 459 SER OG [3] permutations: 18 Computing dot scores Num optimizations problems to be solved for this clique: 5 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -2.885 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -2.885 > : -2.885 > : -2.885 > : -2.885 > : -2.885 > : -2.885 > : -2.885 > : -2.885 > : -2.885 > : -2.885 > : -2.885 > : -2.885 > : -2.885 > : -2.885 > : -2.885 > : -2.885 > : -2.885 > : -2.885 > : -2.885 > : -2.885 Optimal score following high resolution, local optimization: -2.885 Processing set: E 384 HIS [6]: E 901 ADP O2' [8] permutations: 48 Computing dot scores Num optimizations problems to be solved for this clique: 5 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -1.090 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -1.090 > : -1.086 > : -1.086 > : -1.082 > : -1.077 > : -1.077 > : -1.077 > : -1.074 > : -1.033 > : -1.033 > : -1.033 > : -1.033 > : -1.033 > : -1.033 > : -1.033 > : -1.033 > : -1.033 > : -1.033 > : -1.033 > : -1.033 Optimal score following high resolution, local optimization: -1.033 Processing set: E 285 ASN [2]: E 277 LYS NZ [4] permutations: 8 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -2.669 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -2.669 > : -2.666 > : -2.666 > : -2.666 > : -2.666 > : -2.666 > : -2.621 > : -2.621 > : -2.563 > : -2.563 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 > : -2.559 Optimal score following high resolution, local optimization: -2.559 Processing set: E 199 ASN [2]: E 197 SER OG [6] permutations: 12 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 1.253 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : 1.253 > : 1.254 > : 1.254 > : 1.479 > : 1.479 > : 1.479 > : 1.479 > : 1.479 > : 1.479 > : 1.479 > : 1.479 > : 1.479 > : 1.479 > : 1.479 > : 1.479 > : 1.479 > : 1.479 > : 1.479 > : 1.479 > : 1.479 Optimal score following high resolution, local optimization: 1.479 Processing set: E 183 HIS [6]: E 115 HIS [6] permutations: 36 Computing dot scores Num optimizations problems to be solved for this clique: 6 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -0.596 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following high resolution, local optimization: -0.596 Processing set: E 173 TYR OH [13]: E 105 CYS SG [5] permutations: 65 Computing dot scores Num optimizations problems to be solved for this clique: 1 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 2.431 > : 2.431 > : 2.434 > : 2.434 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 > : 2.435 Optimal score following high resolution, local optimization: 2.435 Processing set: D 901 ADP O2' [8]: D 384 HIS [6] permutations: 48 Computing dot scores Num optimizations problems to be solved for this clique: 5 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 1.266 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : 1.266 > : 1.266 > : 1.266 > : 1.266 > : 1.266 > : 1.266 > : 1.266 > : 1.266 > : 1.266 > : 1.266 > : 1.266 > : 1.266 > : 1.266 > : 1.266 > : 1.266 > : 1.266 > : 1.266 > : 1.266 > : 1.266 > : 1.266 Optimal score following high resolution, local optimization: 1.266 Processing set: D 763 GLN [2]: D 760 GLN [2] permutations: 4 Computing dot scores Num optimizations problems to be solved for this clique: 4 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -0.835 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following high resolution, local optimization: -0.835 Processing set: D 695 CYS SG [4]: D 664 SER OG [7] permutations: 28 Computing dot scores Num optimizations problems to be solved for this clique: 1 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -0.402 > : -0.402 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.393 > : -0.386 > : -0.386 > : -0.386 > : -0.386 > : -0.385 > : -0.385 > : -0.376 > : -0.376 > : -0.376 > : -0.376 > : -0.376 > : -0.376 Optimal score following high resolution, local optimization: -0.376 Processing set: D 692 GLN [2]: C 509 THR OG1 [5] permutations: 10 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 0.381 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : 0.381 > : 0.381 > : 0.415 > : 0.415 > : 0.415 > : 0.415 > : 0.415 > : 0.415 > : 0.415 > : 0.415 > : 0.415 > : 0.415 > : 0.415 > : 0.415 > : 0.415 > : 0.415 > : 0.415 > : 0.415 > : 0.415 > : 0.415 Optimal score following high resolution, local optimization: 0.415 Processing set: D 902 ADP O2' [8]: D 688 THR OG1 [8]: D 660 ASN [2] permutations: 128 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -4.925 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -4.925 > : -4.925 > : -4.925 > : -4.925 > : -4.925 > : -4.925 > : -4.925 > : -4.925 > : -4.925 > : -4.925 > : -4.925 > : -4.925 > : -4.925 > : -4.925 > : -4.925 > : -4.925 > : -4.925 > : -4.925 > : -4.925 > : -4.925 > : -4.925 > : -4.925 > : -4.921 > : -4.921 > : -4.921 > : -4.921 > : -4.921 > : -4.921 > : -4.921 > : -4.921 > : -4.921 > : -4.921 > : -4.921 > : -4.921 > : -4.921 > : -4.921 > : -4.921 > : -4.921 > : -4.921 > : -4.921 Optimal score following high resolution, local optimization: -4.921 Processing set: D 624 ASN [2]: D 524 LYS NZ [4] permutations: 8 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -0.315 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -1.208 > : -1.141 > : -1.121 > : -0.988 > : -0.968 > : -0.919 > : -0.900 > : -0.882 > : -0.882 > : -0.882 > : -0.882 > : -0.882 > : -0.878 > : -0.878 > : -0.878 > : -0.680 > : -0.622 > : -0.469 > : -0.395 > : -0.383 > : -0.320 > : -0.309 > : -0.297 > : -0.286 > : -0.286 > : -0.286 > : -0.286 > : -0.286 > : -0.247 > : -0.243 > : -0.243 > : -0.236 > : -0.236 > : -0.236 > : -0.236 > : -0.236 > : -0.236 > : -0.236 > : -0.236 > : -0.236 > : -0.225 > : -0.225 > : -0.225 > : -0.225 > : -0.225 > : -0.225 > : -0.225 > : -0.225 > : -0.225 > : -0.225 > : -0.225 > : -0.225 > : -0.225 > : -0.225 > : -0.225 > : -0.225 > : -0.225 > : -0.225 > : -0.225 > : -0.225 Optimal score following high resolution, local optimization: -0.225 Processing set: D 641 GLN [2]: D 511 SER OG [9] permutations: 18 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -0.150 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -0.150 > : -0.150 > : -0.150 > : -0.084 > : -0.084 > : -0.084 > : -0.084 > : -0.084 > : -0.084 > : -0.046 > : -0.046 > : -0.046 > : -0.046 > : -0.046 > : -0.046 > : -0.046 > : -0.046 > : -0.046 > : -0.046 > : -0.046 Optimal score following high resolution, local optimization: -0.046 Processing set: D 502 LYS NZ [4]: D 499 HIS [6] permutations: 24 Computing dot scores Num optimizations problems to be solved for this clique: 5 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -2.632 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -2.684 > : -2.637 > : -2.602 > : -2.562 > : -2.524 > : -2.490 > : -2.459 > : -2.433 > : -2.407 > : -2.389 > : -2.373 > : -2.367 > : -2.357 > : -2.349 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 > : -2.347 Optimal score following high resolution, local optimization: -2.347 Processing set: D 458 GLN [2]: D 457 SER OG [7] permutations: 14 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 0.954 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : 0.954 > : 1.001 > : 1.001 > : 1.001 > : 1.001 > : 1.001 > : 1.014 > : 1.014 > : 1.032 > : 1.032 > : 1.048 > : 1.048 > : 1.048 > : 1.048 > : 1.048 > : 1.048 > : 1.048 > : 1.048 > : 1.048 > : 1.048 Optimal score following high resolution, local optimization: 1.048 Processing set: D 436 THR OG1 [2]: D 127 THR OG1 [3] permutations: 6 Computing dot scores Num optimizations problems to be solved for this clique: 1 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 1.190 > : 1.190 > : 1.190 > : 1.203 > : 1.203 > : 1.208 > : 1.208 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 > : 1.210 Optimal score following high resolution, local optimization: 1.210 Processing set: D 459 SER OG [2]: D 406 HIS [6] permutations: 12 Computing dot scores Num optimizations problems to be solved for this clique: 5 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -0.382 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -0.382 > : -0.382 > : -0.382 > : -0.382 > : -0.382 > : -0.382 > : -0.382 > : -0.382 > : -0.382 > : -0.382 > : -0.382 > : -0.382 > : -0.382 > : -0.382 > : -0.382 > : -0.382 > : -0.382 > : -0.382 > : -0.382 > : -0.382 Optimal score following high resolution, local optimization: -0.382 Processing set: D 568 GLN [2]: D 244 TYR OH [16] permutations: 32 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -2.958 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -2.958 > : -2.958 > : -2.952 > : -2.952 > : -2.944 > : -2.944 > : -2.931 > : -2.931 > : -2.926 > : -2.926 > : -2.833 > : -2.833 > : -2.833 > : -2.833 > : -2.833 > : -2.833 > : -2.833 > : -2.833 > : -2.833 > : -2.833 Optimal score following high resolution, local optimization: -2.833 Processing set: D 85 ASN [2]: D 36 ASN [2] permutations: 4 Computing dot scores Num optimizations problems to be solved for this clique: 4 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -4.020 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following high resolution, local optimization: -4.020 Processing set: C 691 CYS SG [3]: C 688 THR OG1 [4]: C 660 ASN [2] permutations: 24 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -0.598 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 > : -0.598 Optimal score following high resolution, local optimization: -0.598 Processing set: C 755 TYR OH [16]: C 624 ASN [2] permutations: 32 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -3.733 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -3.733 > : -3.733 > : -3.665 > : -3.665 > : -3.665 > : -3.665 > : -3.665 > : -3.665 > : -3.665 > : -3.665 > : -3.665 > : -3.665 > : -3.665 > : -3.665 > : -3.665 > : -3.665 > : -3.665 > : -3.665 > : -3.665 > : -3.665 Optimal score following high resolution, local optimization: -3.665 Processing set: D 549 THR OG1 [9]: C 603 GLN [2]: C 602 ASN [2] permutations: 36 Computing dot scores Num optimizations problems to be solved for this clique: 4 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 1.206 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : 1.206 > : 1.206 > : 1.206 > : 1.206 > : 1.206 > : 1.206 > : 1.206 > : 1.249 > : 1.249 > : 1.322 > : 1.322 > : 1.322 > : 1.322 > : 1.322 > : 1.322 > : 1.322 > : 1.322 > : 1.322 > : 1.322 > : 1.322 Optimal score following high resolution, local optimization: 1.322 Processing set: C 613 THR OG1 [2]: C 512 LYS NZ [4] permutations: 8 Computing dot scores Num optimizations problems to be solved for this clique: 1 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -0.091 > : -0.091 > : -0.091 > : -0.091 > : -0.091 > : -0.091 > : -0.091 > : -0.091 > : -0.091 > : -0.091 > : -0.091 > : -0.091 > : -0.091 > : -0.091 > : -0.091 > : -0.091 > : -0.091 > : -0.091 > : -0.091 > : -0.091 > : -0.091 > : -0.566 > : -0.549 > : -0.531 > : -0.512 > : -0.509 > : -0.489 > : -0.466 > : -0.444 > : -0.421 > : -0.398 > : -0.348 > : -0.326 > : -0.302 > : -0.280 > : -0.280 > : -0.261 > : -0.261 > : -0.261 > : -0.237 > : -0.220 > : -0.162 > : -0.147 > : -0.147 > : -0.136 > : -0.123 > : -0.110 > : -0.097 > : -0.083 > : -0.083 > : -0.083 > : -0.083 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 > : -0.051 Optimal score following high resolution, local optimization: -0.051 Processing set: C 494 GLN [2]: C 490 GLN [2] permutations: 4 Computing dot scores Num optimizations problems to be solved for this clique: 4 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 0.107 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following high resolution, local optimization: 0.107 Processing set: C 459 SER OG [4]: C 406 HIS [6] permutations: 24 Computing dot scores Num optimizations problems to be solved for this clique: 5 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -1.335 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -1.335 > : -1.335 > : -1.335 > : -1.335 > : -1.335 > : -1.335 > : -1.335 > : -1.335 > : -1.335 > : -1.335 > : -1.335 > : -1.335 > : -1.335 > : -1.335 > : -1.335 > : -1.335 > : -1.335 > : -1.335 > : -1.335 > : -1.335 Optimal score following high resolution, local optimization: -1.335 Processing set: C 444 SER OG [3]: C 426 LYS NZ [4] permutations: 12 Computing dot scores Num optimizations problems to be solved for this clique: 1 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -2.283 > : -2.283 > : -2.278 > : -2.278 > : -2.278 > : -2.278 > : -2.264 > : -2.264 > : -2.264 > : -2.264 > : -2.264 > : -2.264 > : -2.264 > : -2.264 > : -2.264 > : -2.264 > : -2.264 > : -2.264 > : -2.264 > : -2.264 > : -2.264 > : -4.147 > : -3.965 > : -3.778 > : -3.778 > : -3.772 > : -3.642 > : -3.642 > : -3.642 > : -3.642 > : -3.385 > : -3.251 > : -3.237 > : -2.959 > : -2.787 > : -2.615 > : -2.554 > : -2.536 > : -2.520 > : -2.520 > : -2.520 > : -2.520 > : -2.520 > : -2.520 > : -2.520 > : -2.494 > : -2.361 > : -2.264 > : -2.264 > : -2.264 > : -2.264 > : -2.264 > : -2.258 > : -2.154 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 > : -2.048 Optimal score following high resolution, local optimization: -2.048 Processing set: C 901 ADP O2' [9]: C 384 HIS [6] permutations: 54 Computing dot scores Num optimizations problems to be solved for this clique: 5 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 1.296 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : 1.296 > : 1.296 > : 1.296 > : 1.296 > : 1.296 > : 1.296 > : 1.296 > : 1.296 > : 1.296 > : 1.296 > : 1.296 > : 1.296 > : 1.296 > : 1.296 > : 1.296 > : 1.296 > : 1.296 > : 1.296 > : 1.296 > : 1.296 Optimal score following high resolution, local optimization: 1.296 Processing set: C 340 HIS [6]: C 231 LYS NZ [4] permutations: 24 Computing dot scores Num optimizations problems to be solved for this clique: 5 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -1.377 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -1.708 > : -1.681 > : -1.654 > : -1.627 > : -1.599 > : -1.558 > : -1.535 > : -1.517 > : -1.517 > : -1.474 > : -1.461 > : -1.447 > : -1.433 > : -1.418 > : -1.404 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 > : -1.362 Optimal score following high resolution, local optimization: -1.362 Processing set: C 436 THR OG1 [6]: C 127 THR OG1 [3] permutations: 18 Computing dot scores Num optimizations problems to be solved for this clique: 1 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 0.889 > : 0.889 > : 0.889 > : 0.889 > : 0.915 > : 0.915 > : 0.932 > : 0.932 > : 0.932 > : 0.932 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 > : 0.952 Optimal score following high resolution, local optimization: 0.952 Processing set: C 43 GLN [2]: C 42 SER OG [3] permutations: 6 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 0.737 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : 0.737 > : 0.737 > : 0.737 > : 0.737 > : 0.737 > : 0.737 > : 0.737 > : 0.737 > : 0.737 > : 0.737 > : 0.737 > : 0.737 > : 0.737 > : 0.737 > : 0.737 > : 0.737 > : 0.737 > : 0.737 > : 0.737 > : 0.737 Optimal score following high resolution, local optimization: 0.737 Processing set: C 85 ASN [2]: C 36 ASN [2] permutations: 4 Computing dot scores Num optimizations problems to be solved for this clique: 4 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -7.450 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following high resolution, local optimization: -7.450 Processing set: B 902 ADP O2' [8]: B 688 THR OG1 [4]: B 660 ASN [2] permutations: 64 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 0.192 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 > : 0.192 Optimal score following high resolution, local optimization: 0.192 Processing set: B 602 ASN [2]: C 549 THR OG1 [5] permutations: 10 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -0.338 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -0.338 > : -0.338 > : -0.338 > : -0.338 > : -0.338 > : -0.338 > : -0.338 > : -0.338 > : -0.338 > : -0.338 > : -0.338 > : -0.338 > : -0.338 > : -0.338 > : -0.338 > : -0.338 > : -0.338 > : -0.338 > : -0.338 > : -0.338 Optimal score following high resolution, local optimization: -0.338 Processing set: B 543 LYS NZ [4]: B 541 SER OG [2] permutations: 8 Computing dot scores Num optimizations problems to be solved for this clique: 1 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -0.675 > : -0.675 > : -0.675 > : -0.645 > : -0.645 > : -0.616 > : -0.616 > : -0.585 > : -0.585 > : -0.494 > : -0.494 > : -0.469 > : -0.469 > : -0.450 > : -0.450 > : -0.370 > : -0.370 > : -0.360 > : -0.360 > : -0.350 > : -0.350 > : -0.342 > : -0.342 > : -0.337 > : -0.337 > : -0.332 > : -0.332 > : -0.332 > : -0.332 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 > : -0.308 Optimal score following high resolution, local optimization: -0.308 Processing set: B 624 ASN [2]: B 524 LYS NZ [4] permutations: 8 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -0.189 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -1.626 > : -1.444 > : -1.361 > : -1.318 > : -1.267 > : -1.204 > : -1.162 > : -1.122 > : -1.020 > : -0.937 > : -0.899 > : -0.883 > : -0.846 > : -0.812 > : -0.775 > : -0.759 > : -0.681 > : -0.667 > : -0.634 > : -0.488 > : -0.488 > : -0.488 > : -0.488 > : -0.458 > : -0.439 > : -0.435 > : -0.321 > : -0.248 > : -0.229 > : -0.210 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 > : -0.189 Optimal score following high resolution, local optimization: -0.189 Processing set: B 502 LYS NZ [4]: B 499 HIS [6] permutations: 24 Computing dot scores Num optimizations problems to be solved for this clique: 5 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -0.664 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -0.664 > : -0.664 > : -0.653 > : -0.653 > : -0.644 > : -0.644 > : -0.636 > : -0.636 > : -0.628 > : -0.628 > : -0.628 > : -0.628 > : -0.624 > : -0.624 > : -0.620 > : -0.620 > : -0.586 > : -0.586 > : -0.585 > : -0.585 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 > : -0.584 Optimal score following high resolution, local optimization: -0.584 Processing set: B 459 SER OG [2]: B 406 HIS [6] permutations: 12 Computing dot scores Num optimizations problems to be solved for this clique: 5 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 0.129 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : 0.129 > : 0.129 > : 0.129 > : 0.129 > : 0.129 > : 0.129 > : 0.129 > : 0.129 > : 0.129 > : 0.129 > : 0.129 > : 0.129 > : 0.129 > : 0.129 > : 0.129 > : 0.129 > : 0.129 > : 0.129 > : 0.129 > : 0.129 Optimal score following high resolution, local optimization: 0.129 Processing set: B 901 ADP O2' [9]: B 384 HIS [6] permutations: 54 Computing dot scores Num optimizations problems to be solved for this clique: 5 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 0.091 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : 0.091 > : 0.091 > : 0.091 > : 0.091 > : 0.091 > : 0.091 > : 0.091 > : 0.091 > : 0.091 > : 0.091 > : 0.091 > : 0.091 > : 0.091 > : 0.091 > : 0.091 > : 0.091 > : 0.091 > : 0.091 > : 0.091 > : 0.091 Optimal score following high resolution, local optimization: 0.091 Processing set: B 568 GLN [2]: B 244 TYR OH [17] permutations: 34 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -5.591 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -5.591 > : -5.590 > : -5.590 > : -5.589 > : -5.589 > : -5.589 > : -5.589 > : -5.578 > : -5.578 > : -5.578 > : -5.578 > : -5.578 > : -5.578 > : -5.578 > : -5.569 > : -5.569 > : -5.569 > : -5.569 > : -5.569 > : -5.569 Optimal score following high resolution, local optimization: -5.569 Processing set: B 215 GLN [2]: B 211 LYS NZ [4] permutations: 8 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -1.159 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -1.204 > : -1.200 > : -1.197 > : -1.193 > : -1.188 > : -1.183 > : -1.179 > : -1.175 > : -1.171 > : -1.166 > : -1.161 > : -1.156 > : -1.152 > : -1.148 > : -1.144 > : -1.142 > : -1.140 > : -1.138 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 > : -1.137 Optimal score following high resolution, local optimization: -1.137 Processing set: B 173 TYR OH [12]: B 105 CYS SG [3] permutations: 36 Computing dot scores Num optimizations problems to be solved for this clique: 1 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 > : -0.244 Optimal score following high resolution, local optimization: -0.244 Processing set: B 148 LYS NZ [4]: B 171 SER OG [2] permutations: 8 Computing dot scores Num optimizations problems to be solved for this clique: 1 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 2.083 > : 1.513 > : 1.544 > : 1.817 > : 1.875 > : 1.875 > : 1.875 > : 1.875 > : 1.935 > : 2.090 > : 2.114 > : 2.143 > : 2.169 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.185 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 > : 2.222 Optimal score following high resolution, local optimization: 2.222 Processing set: B 115 HIS [6]: B 183 HIS [6] permutations: 36 Computing dot scores Num optimizations problems to be solved for this clique: 6 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -5.359 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following high resolution, local optimization: -5.359 Processing set: B 85 ASN [2]: B 36 ASN [2] permutations: 4 Computing dot scores Num optimizations problems to be solved for this clique: 4 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -2.004 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following high resolution, local optimization: -2.004 Processing set: A 702 SER OG [2]: F 502 LYS NZ [4] permutations: 8 Computing dot scores Num optimizations problems to be solved for this clique: 1 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: 2.681 > : 2.681 > : 2.681 > : 2.681 > : 2.681 > : 2.681 > : 2.681 > : 2.681 > : 2.681 > : 2.681 > : 2.681 > : 2.681 > : 2.681 > : 2.681 > : 2.681 > : 2.681 > : 2.681 > : 2.681 > : 2.681 > : 2.681 > : 2.681 > : 0.840 > : 0.886 > : 0.978 > : 1.177 > : 1.280 > : 1.294 > : 1.447 > : 1.577 > : 1.598 > : 1.749 > : 1.795 > : 1.959 > : 2.041 > : 2.139 > : 2.166 > : 2.217 > : 2.371 > : 2.406 > : 2.491 > : 2.555 > : 2.563 > : 2.687 > : 2.705 > : 2.721 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 > : 2.785 Optimal score following high resolution, local optimization: 2.785 Processing set: A 660 ASN [2]: A 688 THR OG1 [5] permutations: 10 Computing dot scores Num optimizations problems to be solved for this clique: 3 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -0.085 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -0.085 > : -0.085 > : -0.085 > : -0.085 > : -0.085 > : -0.085 > : -0.085 > : -0.085 > : -0.085 > : -0.085 > : -0.085 > : -0.085 > : -0.085 > : -0.085 > : -0.085 > : -0.085 > : -0.085 > : -0.085 > : -0.085 > : -0.085 Optimal score following high resolution, local optimization: -0.085 Processing set: A 602 ASN [2]: A 603 GLN [2]: B 549 THR OG1 [7] permutations: 28 Computing dot scores Num optimizations problems to be solved for this clique: 4 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Optimal score following low resolution optimization: -1.397 Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph Beginning Optimization Dynamic programming succeeded to fully optimize hypergraph > : -1.397 > : -1.386 >