Starting phenix.real_space_refine on Thu Aug 6 19:17:54 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8jf1_36206/08_2026/8jf1_36206_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/8jf1_36206/08_2026/8jf1_36206.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.85 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8jf1_36206/08_2026/8jf1_36206_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8jf1_36206/08_2026/8jf1_36206_neut.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8jf1_36206/08_2026/8jf1_36206.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8jf1_36206/08_2026/8jf1_36206.map" } resolution = 2.85 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.014 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: 4 Type Number sf(0) Gaussians S 116 5.16 5 C 11268 2.51 5 N 2500 2.21 5 O 3000 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 36 residue(s): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-2.2rc3-6140/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 16884 Number of models: 1 Model: "" Number of chains: 5 Chain: "A" Number of atoms: 3894 Number of conformers: 1 Conformer: "" Number of residues, atoms: 513, 3894 Classifications: {'peptide': 513} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PCIS': 1, 'PTRANS': 32, 'TRANS': 479} Chain breaks: 3 Unresolved non-hydrogen bonds: 6 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 4 Planarities with less than four sites: {'ASP:plan': 2} Unresolved non-hydrogen planarities: 6 Chain: "A" Number of atoms: 327 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 327 Unusual residues: {'AV0': 3, 'CLR': 1, 'NAG': 1, 'PLM': 1, 'Y01': 2} Classifications: {'undetermined': 8, 'water': 2} Link IDs: {None: 9} Unresolved non-hydrogen bonds: 14 Unresolved non-hydrogen angles: 22 Unresolved non-hydrogen dihedrals: 30 Unresolved non-hydrogen chiralities: 6 Planarities with less than four sites: {'PLM:plan-1': 1} Unresolved non-hydrogen planarities: 1 Chain: "B" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Chain: "D" Number of atoms: 2 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 2 Classifications: {'water': 2} Link IDs: {None: 1} Restraints were copied for chains: B, C, D Residues with excluded nonbonded symmetry interactions: 4 residue: pdb=" C1 AV0 A 603 " occ=0.50 ... (67 atoms not shown) pdb=" OCB AV0 A 603 " occ=0.50 residue: pdb=" C1 AV0 B 603 " occ=0.50 ... (67 atoms not shown) pdb=" OCB AV0 B 603 " occ=0.50 residue: pdb=" C1 AV0 C 603 " occ=0.50 ... (67 atoms not shown) pdb=" OCB AV0 C 603 " occ=0.50 residue: pdb=" C1 AV0 D 603 " occ=0.50 ... (67 atoms not shown) pdb=" OCB AV0 D 603 " occ=0.50 Time building chain proxies: 3.58, per 1000 atoms: 0.21 Number of scatterers: 16884 At special positions: 0 Unit cell: (90.636, 100.596, 74.7, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 116 16.00 O 3000 8.00 N 2500 7.00 C 11268 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=28, symmetry=0 Simple disulfide: pdb=" SG CYS A 44 " - pdb=" SG CYS D 44 " distance=0.00 Simple disulfide: pdb=" SG CYS A 55 " - pdb=" SG CYS D 55 " distance=0.00 Simple disulfide: pdb=" SG CYS A 71 " - pdb=" SG CYS D 71 " distance=0.00 Simple disulfide: pdb=" SG CYS A 89 " - pdb=" SG CYS D 89 " distance=0.00 Simple disulfide: pdb=" SG CYS A 129 " - pdb=" SG CYS D 129 " distance=0.00 Simple disulfide: pdb=" SG CYS A 216 " - pdb=" SG CYS D 216 " distance=0.00 Simple disulfide: pdb=" SG CYS A 268 " - pdb=" SG CYS D 268 " distance=0.00 Simple disulfide: pdb=" SG CYS A 309 " - pdb=" SG CYS D 309 " distance=0.00 Simple disulfide: pdb=" SG CYS A 342 " - pdb=" SG CYS D 342 " distance=0.00 Simple disulfide: pdb=" SG CYS A 366 " - pdb=" SG CYS D 366 " distance=0.00 Simple disulfide: pdb=" SG CYS A 367 " - pdb=" SG CYS D 367 " distance=0.00 Simple disulfide: pdb=" SG CYS A 433 " - pdb=" SG CYS D 433 " distance=0.00 Simple disulfide: pdb=" SG CYS A 506 " - pdb=" SG CYS D 506 " distance=0.00 Simple disulfide: pdb=" SG CYS A 565 " - pdb=" SG CYS D 565 " distance=0.00 Simple disulfide: pdb=" SG CYS B 44 " - pdb=" SG CYS C 44 " distance=0.00 Simple disulfide: pdb=" SG CYS B 55 " - pdb=" SG CYS C 55 " distance=0.00 Simple disulfide: pdb=" SG CYS B 71 " - pdb=" SG CYS C 71 " distance=0.00 Simple disulfide: pdb=" SG CYS B 89 " - pdb=" SG CYS C 89 " distance=0.00 Simple disulfide: pdb=" SG CYS B 129 " - pdb=" SG CYS C 129 " distance=0.00 Simple disulfide: pdb=" SG CYS B 216 " - pdb=" SG CYS C 216 " distance=0.00 Simple disulfide: pdb=" SG CYS B 268 " - pdb=" SG CYS C 268 " distance=0.00 Simple disulfide: pdb=" SG CYS B 309 " - pdb=" SG CYS C 309 " distance=0.00 Simple disulfide: pdb=" SG CYS B 342 " - pdb=" SG CYS C 342 " distance=0.00 Simple disulfide: pdb=" SG CYS B 366 " - pdb=" SG CYS C 366 " distance=0.00 Simple disulfide: pdb=" SG CYS B 367 " - pdb=" SG CYS C 367 " distance=0.00 Simple disulfide: pdb=" SG CYS B 433 " - pdb=" SG CYS C 433 " distance=0.00 Simple disulfide: pdb=" SG CYS B 506 " - pdb=" SG CYS C 506 " distance=0.00 Simple disulfide: pdb=" SG CYS B 565 " - pdb=" SG CYS C 565 " distance=0.00 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!! Possible link ignored !!! !!! HETATM12637 C7 NAG C 607 50.279 22.395 9.028 1.00176.24 C !!! !!! HETATM 8416 C7 NAG B 607 50.278 22.394 9.028 1.00176.24 C !!! !!! N-linked glycan : False !!! !!! O-linked glycan : False !!! !!! Glycan-glycan : True !!! !!! No oxygen atom found !!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!! Possible link ignored !!! !!! HETATM12631 C1 NAG C 607 47.608 20.634 10.390 1.00152.48 C !!! !!! HETATM 8410 C1 NAG B 607 47.607 20.633 10.390 1.00152.48 C !!! !!! N-linked glycan : False !!! !!! O-linked glycan : False !!! !!! Glycan-glycan : True !!! !!! No oxygen atom found !!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!! Possible link ignored !!! !!! HETATM16853 C2 NAG D 607 40.918 79.091 9.349 1.00161.66 C !!! !!! HETATM 4190 C2 NAG A 607 40.917 79.090 9.349 1.00161.66 C !!! !!! N-linked glycan : False !!! !!! O-linked glycan : False !!! !!! Glycan-glycan : True !!! !!! No oxygen atom found !!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!! Possible link ignored !!! !!! HETATM16857 C6 NAG D 607 43.227 82.437 10.599 1.00204.78 C !!! !!! HETATM 4194 C6 NAG A 607 43.226 82.436 10.599 1.00204.78 C !!! !!! N-linked glycan : False !!! !!! O-linked glycan : False !!! !!! Glycan-glycan : True !!! !!! No oxygen atom found !!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Atom "HETATM12531 OBZ AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4089 OBZ AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16752 OBZ AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12531 OBZ AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8310 OBZ AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4089 OBZ AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16752 OBZ AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8310 OBZ AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12531 OBZ AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4089 OBZ AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4089 OBZ AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12531 OBZ AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16752 OBZ AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8310 OBZ AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16752 OBZ AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8310 OBZ AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12515 O5 AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4073 O5 AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12515 O5 AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16736 O5 AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8294 O5 AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4073 O5 AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16736 O5 AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8294 O5 AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8309 OBY AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16751 OBY AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8309 OBY AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4088 OBY AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12530 OBY AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16751 OBY AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4088 OBY AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12530 OBY AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12514 O4 AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4072 O4 AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8293 O4 AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4072 O4 AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12514 O4 AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16735 O4 AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8293 O4 AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16735 O4 AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4087 OBX AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12529 OBX AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16750 OBX AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12529 OBX AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4087 OBX AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8308 OBX AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16750 OBX AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8308 OBX AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12567 OAW Y01 C 604 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4125 OAW Y01 A 604 .*. O " rejected from bonding due to valence issues. Atom "HETATM16788 OAW Y01 D 604 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8346 OAW Y01 B 604 .*. O " rejected from bonding due to valence issues. Atom "HETATM16823 OAW Y01 D 605 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8381 OAW Y01 B 605 .*. O " rejected from bonding due to valence issues. Atom "HETATM12602 OAW Y01 C 605 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4160 OAW Y01 A 605 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8307 OBV AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16749 OBV AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8307 OBV AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4086 OBV AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16749 OBV AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12528 OBV AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4086 OBV AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12528 OBV AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8226 O1 AV0 B 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM16668 O1 AV0 D 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM12447 O1 AV0 C 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4005 O1 AV0 A 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM12460 OBV AV0 C 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4018 OBV AV0 A 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8290 O1 AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16732 O1 AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4069 O1 AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12511 O1 AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16681 OBV AV0 D 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8239 OBV AV0 B 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8163 O1 AV0 B 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM16605 O1 AV0 D 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3942 O1 AV0 A 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM12384 O1 AV0 C 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM12451 O5 AV0 C 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4009 O5 AV0 A 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM16672 O5 AV0 D 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8230 O5 AV0 B 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4086 OBV AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12528 OBV AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8307 OBV AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16749 OBV AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16735 O4 AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8293 O4 AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12405 OCB AV0 C 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3963 OCB AV0 A 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8308 OBX AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16750 OBX AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3959 OBV AV0 A 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM12401 OBV AV0 C 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM12532 OCB AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4090 OCB AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16626 OCB AV0 D 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8184 OCB AV0 B 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4087 OBX AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12529 OBX AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16753 OCB AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8311 OCB AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12514 O4 AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4072 O4 AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8180 OBV AV0 B 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM16622 OBV AV0 D 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3946 O5 AV0 A 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM12388 O5 AV0 C 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3945 O4 AV0 A 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM12387 O4 AV0 C 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8167 O5 AV0 B 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM16609 O5 AV0 D 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM16608 O4 AV0 D 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8166 O4 AV0 B 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM12450 O4 AV0 C 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4008 O4 AV0 A 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8229 O4 AV0 B 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM16671 O4 AV0 D 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM12515 O5 AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4073 O5 AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12529 OBX AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4087 OBX AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16736 O5 AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8294 O5 AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16750 OBX AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8308 OBX AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8290 O1 AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16732 O1 AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8290 O1 AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4069 O1 AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16732 O1 AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12511 O1 AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12511 O1 AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4069 O1 AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8310 OBZ AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16752 OBZ AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16623 OBX AV0 D 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8181 OBX AV0 B 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM12402 OBX AV0 C 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3960 OBX AV0 A 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4089 OBZ AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12531 OBZ AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4200 O5 NAG A 607 .*. O " rejected from bonding due to valence issues. Atom "HETATM12642 O5 NAG C 607 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8240 OBX AV0 B 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM16682 OBX AV0 D 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8183 OBZ AV0 B 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM16625 OBZ AV0 D 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3962 OBZ AV0 A 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM12404 OBZ AV0 C 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8421 O5 NAG B 607 .*. O " rejected from bonding due to valence issues. Atom "HETATM16863 O5 NAG D 607 .*. O " rejected from bonding due to valence issues. Atom "HETATM12461 OBX AV0 C 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4019 OBX AV0 A 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM12530 OBY AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4088 OBY AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16751 OBY AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8309 OBY AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3961 OBY AV0 A 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM12403 OBY AV0 C 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8182 OBY AV0 B 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM16624 OBY AV0 D 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM16626 OCB AV0 D 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8184 OCB AV0 B 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8241 OBY AV0 B 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM16683 OBY AV0 D 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8294 O5 AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16736 O5 AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12450 O4 AV0 C 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4008 O4 AV0 A 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4019 OBX AV0 A 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM12461 OBX AV0 C 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4090 OCB AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12532 OCB AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12387 O4 AV0 C 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3945 O4 AV0 A 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4020 OBY AV0 A 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM12462 OBY AV0 C 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM16753 OCB AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8311 OCB AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4073 O5 AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12515 O5 AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12514 O4 AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4072 O4 AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16609 O5 AV0 D 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8167 O5 AV0 B 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3963 OCB AV0 A 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM12405 OCB AV0 C 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM16608 O4 AV0 D 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8166 O4 AV0 B 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM16668 O1 AV0 D 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8226 O1 AV0 B 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8293 O4 AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16735 O4 AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12388 O5 AV0 C 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3946 O5 AV0 A 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM16671 O4 AV0 D 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8229 O4 AV0 B 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8163 O1 AV0 B 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM16605 O1 AV0 D 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8240 OBX AV0 B 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM16682 OBX AV0 D 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM12447 O1 AV0 C 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4005 O1 AV0 A 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM12511 O1 AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4069 O1 AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12460 OBV AV0 C 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4018 OBV AV0 A 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4088 OBY AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12530 OBY AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8290 O1 AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16732 O1 AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3942 O1 AV0 A 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM12384 O1 AV0 C 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM16681 OBV AV0 D 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8239 OBV AV0 B 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8309 OBY AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12530 OBY AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16751 OBY AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4088 OBY AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8309 OBY AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16751 OBY AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8307 OBV AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16749 OBV AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16863 O5 NAG D 607 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8421 O5 NAG B 607 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4086 OBV AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12528 OBV AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8180 OBV AV0 B 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM16622 OBV AV0 D 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM12401 OBV AV0 C 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3959 OBV AV0 A 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM12642 O5 NAG C 607 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4200 O5 NAG A 607 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4086 OBV AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12528 OBV AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8307 OBV AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16749 OBV AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12528 OBV AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4086 OBV AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8307 OBV AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16749 OBV AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12404 OBZ AV0 C 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3962 OBZ AV0 A 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4089 OBZ AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12531 OBZ AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8310 OBZ AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16752 OBZ AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16625 OBZ AV0 D 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8183 OBZ AV0 B 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4088 OBY AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16751 OBY AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8230 O5 AV0 B 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM16672 O5 AV0 D 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM16624 OBY AV0 D 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8182 OBY AV0 B 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM12402 OBX AV0 C 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3960 OBX AV0 A 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM12451 O5 AV0 C 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4009 O5 AV0 A 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM12403 OBY AV0 C 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 3961 OBY AV0 A 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8181 OBX AV0 B 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM16623 OBX AV0 D 601 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4160 OAW Y01 A 605 .*. O " rejected from bonding due to valence issues. Atom "HETATM12602 OAW Y01 C 605 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8381 OAW Y01 B 605 .*. O " rejected from bonding due to valence issues. Atom "HETATM16823 OAW Y01 D 605 .*. O " rejected from bonding due to valence issues. Atom "HETATM12567 OAW Y01 C 604 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4125 OAW Y01 A 604 .*. O " rejected from bonding due to valence issues. Atom "HETATM16788 OAW Y01 D 604 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8346 OAW Y01 B 604 .*. O " rejected from bonding due to valence issues. Atom "HETATM16683 OBY AV0 D 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8241 OBY AV0 B 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4020 OBY AV0 A 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM12462 OBY AV0 C 602 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8294 O5 AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16736 O5 AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4073 O5 AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16736 O5 AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12515 O5 AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8294 O5 AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4073 O5 AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12515 O5 AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12511 O1 AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4069 O1 AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12511 O1 AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8290 O1 AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16732 O1 AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4069 O1 AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8290 O1 AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16732 O1 AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4072 O4 AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12514 O4 AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4072 O4 AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8293 O4 AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12514 O4 AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16735 O4 AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8293 O4 AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16735 O4 AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8308 OBX AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16750 OBX AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8308 OBX AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4087 OBX AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12529 OBX AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16750 OBX AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12529 OBX AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4087 OBX AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4089 OBZ AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12531 OBZ AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM12531 OBZ AV0 C 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 4089 OBZ AV0 A 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16752 OBZ AV0 D 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8310 OBZ AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM 8310 OBZ AV0 B 603 .*. O " rejected from bonding due to valence issues. Atom "HETATM16752 OBZ AV0 D 603 .*. O " rejected from bonding due to valence issues. Number of custom bonds: simple=15, symmetry=0 Links applied TRANS " MET A 31 " - " ASP D 30 " " LEU A 32 " - " MET D 31 " " TYR A 33 " - " LEU D 32 " " LYS A 34 " - " TYR D 33 " " ILE A 35 " - " LYS D 34 " " GLU A 36 " - " ILE D 35 " " ASP A 37 " - " GLU D 36 " " VAL A 38 " - " ASP D 37 " " PRO A 39 " - " VAL D 38 " " PRO A 40 " - " PRO D 39 " " TRP A 41 " - " PRO D 40 " " TYR A 42 " - " TRP D 41 " " LEU A 43 " - " TYR D 42 " " CYS A 44 " - " LEU D 43 " " ILE A 45 " - " CYS D 44 " " LEU A 46 " - " ILE D 45 " " LEU A 47 " - " LEU D 46 " " GLY A 48 " - " LEU D 47 " " PHE A 49 " - " GLY D 48 " " GLN A 50 " - " PHE D 49 " " HIS A 51 " - " GLN D 50 " " TYR A 52 " - " HIS D 51 " " LEU A 53 " - " TYR D 52 " " THR A 54 " - " LEU D 53 " " CYS A 55 " - " THR D 54 " " PHE A 56 " - " CYS D 55 " " SER A 57 " - " PHE D 56 " " GLY A 58 " - " SER D 57 " " THR A 59 " - " GLY D 58 " " ILE A 60 " - " THR D 59 " " ALA A 61 " - " ILE D 60 " " VAL A 62 " - " ALA D 61 " " PRO A 63 " - " VAL D 62 " " PHE A 64 " - " PRO D 63 " " LEU A 65 " - " PHE D 64 " " LEU A 66 " - " LEU D 65 " " ALA A 67 " - " LEU D 66 " " GLU A 68 " - " ALA D 67 " " ALA A 69 " - " GLU D 68 " " LEU A 70 " - " ALA D 69 " " CYS A 71 " - " LEU D 70 " " VAL A 72 " - " CYS D 71 " " GLY A 73 " - " VAL D 72 " " HIS A 74 " - " GLY D 73 " " ASP A 75 " - " HIS D 74 " " GLN A 76 " - " ASP D 75 " " HIS A 77 " - " GLN D 76 " " MET A 78 " - " HIS D 77 " " VAL A 79 " - " MET D 78 " " SER A 80 " - " VAL D 79 " " GLN A 81 " - " SER D 80 " " LEU A 82 " - " GLN D 81 " " ILE A 83 " - " LEU D 82 " " GLY A 84 " - " ILE D 83 " " THR A 85 " - " GLY D 84 " " ILE A 86 " - " THR D 85 " " PHE A 87 " - " ILE D 86 " " THR A 88 " - " PHE D 87 " " CYS A 89 " - " THR D 88 " " VAL A 90 " - " CYS D 89 " " GLY A 91 " - " VAL D 90 " " ILE A 92 " - " GLY D 91 " " THR A 93 " - " ILE D 92 " " THR A 94 " - " THR D 93 " " LEU A 95 " - " THR D 94 " " ILE A 96 " - " LEU D 95 " " GLN A 97 " - " ILE D 96 " " THR A 98 " - " GLN D 97 " " THR A 99 " - " THR D 98 " " VAL A 100 " - " THR D 99 " " GLY A 101 " - " VAL D 100 " " ILE A 102 " - " GLY D 101 " " ARG A 103 " - " ILE D 102 " " LEU A 104 " - " ARG D 103 " " PRO A 105 " - " LEU D 104 " " LEU A 106 " - " PRO D 105 " " PHE A 107 " - " LEU D 106 " " GLN A 108 " - " PHE D 107 " " ALA A 109 " - " GLN D 108 " " SER A 110 " - " ALA D 109 " " ALA A 111 " - " SER D 110 " " PHE A 112 " - " ALA D 111 " " ALA A 113 " - " PHE D 112 " " PHE A 114 " - " ALA D 113 " " LEU A 115 " - " PHE D 114 " " VAL A 116 " - " LEU D 115 " " PRO A 117 " - " VAL D 116 " " ALA A 118 " - " PRO D 117 " " LYS A 119 " - " ALA D 118 " " ALA A 120 " - " LYS D 119 " " ILE A 121 " - " ALA D 120 " " LEU A 122 " - " ILE D 121 " " ALA A 123 " - " LEU D 122 " " LEU A 124 " - " ALA D 123 " " GLU A 125 " - " LEU D 124 " " ARG A 126 " - " GLU D 125 " " TRP A 127 " - " ARG D 126 " " LYS A 128 " - " TRP D 127 " " CYS A 129 " - " LYS D 128 " " PRO A 130 " - " CYS D 129 " " PRO A 131 " - " PRO D 130 " " GLU A 132 " - " PRO D 131 " " GLU A 133 " - " GLU D 132 " " GLU A 134 " - " GLU D 133 " " ILE A 135 " - " GLU D 134 " " TYR A 136 " - " ILE D 135 " " GLY A 137 " - " TYR D 136 " " ASN A 138 " - " GLY D 137 " " TRP A 139 " - " ASN D 138 " " SER A 140 " - " TRP D 139 " " LEU A 141 " - " SER D 140 " " PRO A 142 " - " LEU D 141 " " LEU A 143 " - " PRO D 142 " " ASN A 144 " - " LEU D 143 " " THR A 145 " - " ASN D 144 " " SER A 146 " - " THR D 145 " " HIS A 147 " - " SER D 146 " " ILE A 148 " - " HIS D 147 " " TRP A 149 " - " ILE D 148 " " HIS A 150 " - " TRP D 149 " " PRO A 151 " - " HIS D 150 " " ARG A 152 " - " PRO D 151 " " ILE A 153 " - " ARG D 152 " " ARG A 154 " - " ILE D 153 " " GLU A 155 " - " ARG D 154 " " VAL A 156 " - " GLU D 155 " " GLN A 157 " - " VAL D 156 " " GLY A 158 " - " GLN D 157 " " ALA A 159 " - " GLY D 158 " " ILE A 160 " - " ALA D 159 " " MET A 161 " - " ILE D 160 " " VAL A 162 " - " MET D 161 " " SER A 163 " - " VAL D 162 " " SER A 164 " - " SER D 163 " " VAL A 165 " - " SER D 164 " " VAL A 166 " - " VAL D 165 " " GLU A 167 " - " VAL D 166 " " VAL A 168 " - " GLU D 167 " " VAL A 169 " - " VAL D 168 " " ILE A 170 " - " VAL D 169 " " GLY A 171 " - " ILE D 170 " " LEU A 172 " - " GLY D 171 " " LEU A 173 " - " LEU D 172 " " GLY A 174 " - " LEU D 173 " " LEU A 175 " - " GLY D 174 " " PRO A 176 " - " LEU D 175 " " GLY A 177 " - " PRO D 176 " " ALA A 178 " - " GLY D 177 " " LEU A 179 " - " ALA D 178 " " LEU A 180 " - " LEU D 179 " " ASN A 181 " - " LEU D 180 " " TYR A 182 " - " ASN D 181 " " ILE A 183 " - " TYR D 182 " " GLY A 184 " - " ILE D 183 " " PRO A 185 " - " GLY D 184 " " LEU A 186 " - " PRO D 185 " " THR A 187 " - " LEU D 186 " " VAL A 188 " - " THR D 187 " " THR A 189 " - " VAL D 188 " " PRO A 190 " - " THR D 189 " " THR A 191 " - " PRO D 190 " " VAL A 192 " - " THR D 191 " " SER A 193 " - " VAL D 192 " " LEU A 194 " - " SER D 193 " " ILE A 195 " - " LEU D 194 " " GLY A 196 " - " ILE D 195 " " LEU A 197 " - " GLY D 196 " " SER A 198 " - " LEU D 197 " " VAL A 199 " - " SER D 198 " " PHE A 200 " - " VAL D 199 " " GLN A 201 " - " PHE D 200 " " ALA A 202 " - " GLN D 201 " " ALA A 203 " - " ALA D 202 " " GLY A 204 " - " ALA D 203 " " ASP A 205 " - " GLY D 204 " " ARG A 206 " - " ASP D 205 " " ALA A 207 " - " ARG D 206 " " GLY A 208 " - " ALA D 207 " " SER A 209 " - " GLY D 208 " " HIS A 210 " - " SER D 209 " " TRP A 211 " - " HIS D 210 " " GLY A 212 " - " TRP D 211 " " ILE A 213 " - " GLY D 212 " " SER A 214 " - " ILE D 213 " " ALA A 215 " - " SER D 214 " " CYS A 216 " - " ALA D 215 " " SER A 217 " - " CYS D 216 " " ILE A 218 " - " SER D 217 " " LEU A 219 " - " ILE D 218 " " LEU A 220 " - " LEU D 219 " " ILE A 221 " - " LEU D 220 " " ILE A 222 " - " ILE D 221 " " LEU A 223 " - " ILE D 222 " " PHE A 224 " - " LEU D 223 " " SER A 225 " - " PHE D 224 " " GLN A 226 " - " SER D 225 " " TYR A 227 " - " GLN D 226 " " LEU A 228 " - " TYR D 227 " " ARG A 229 " - " LEU D 228 " " ASN A 230 " - " ARG D 229 " " LEU A 231 " - " ASN D 230 " " THR A 232 " - " LEU D 231 " " PHE A 233 " - " THR D 232 " " LEU A 234 " - " PHE D 233 " " GLN A 250 " - " ILE D 249 " " ILE A 251 " - " GLN D 250 " " PHE A 252 " - " ILE D 251 " " LYS A 253 " - " PHE D 252 " " MET A 254 " - " LYS D 253 " " PHE A 255 " - " MET D 254 " " PRO A 256 " - " PHE D 255 " " ILE A 257 " - " PRO D 256 " " MET A 258 " - " ILE D 257 " " LEU A 259 " - " MET D 258 " " ALA A 260 " - " LEU D 259 " " ILE A 261 " - " ALA D 260 " " MET A 262 " - " ILE D 261 " " THR A 263 " - " MET D 262 " " VAL A 264 " - " THR D 263 " " TRP A 265 " - " VAL D 264 " " LEU A 266 " - " TRP D 265 " " LEU A 267 " - " LEU D 266 " " CYS A 268 " - " LEU D 267 " " TYR A 269 " - " CYS D 268 " " VAL A 270 " - " TYR D 269 " " LEU A 271 " - " VAL D 270 " " THR A 272 " - " LEU D 271 " " LEU A 273 " - " THR D 272 " " THR A 274 " - " LEU D 273 " " ASP A 275 " - " THR D 274 " " VAL A 276 " - " ASP D 275 " " LEU A 277 " - " VAL D 276 " " PRO A 278 " - " LEU D 277 " " THR A 279 " - " PRO D 278 " " ASP A 280 " - " THR D 279 " " PRO A 281 " - " ASP D 280 " " LYS A 282 " - " PRO D 281 " " ALA A 283 " - " LYS D 282 " " TYR A 284 " - " ALA D 283 " " GLY A 285 " - " TYR D 284 " " PHE A 286 " - " GLY D 285 " " GLN A 287 " - " PHE D 286 " " ALA A 288 " - " GLN D 287 " " ARG A 289 " - " ALA D 288 " " THR A 290 " - " ARG D 289 " " ASP A 291 " - " THR D 290 " " ALA A 292 " - " ASP D 291 " " ARG A 293 " - " ALA D 292 " " GLY A 294 " - " ARG D 293 " " ASP A 295 " - " GLY D 294 " " ILE A 296 " - " ASP D 295 " " MET A 297 " - " ILE D 296 " " ALA A 298 " - " MET D 297 " " ILE A 299 " - " ALA D 298 " " ALA A 300 " - " ILE D 299 " " PRO A 301 " - " ALA D 300 " " TRP A 302 " - " PRO D 301 " " ILE A 303 " - " TRP D 302 " " ARG A 304 " - " ILE D 303 " " ILE A 305 " - " ARG D 304 " " PRO A 306 " - " ILE D 305 " " TYR A 307 " - " PRO D 306 " " PRO A 308 " - " TYR D 307 " " CYS A 309 " - " PRO D 308 " " GLN A 310 " - " CYS D 309 " " TRP A 311 " - " GLN D 310 " " GLY A 312 " - " TRP D 311 " " LEU A 313 " - " GLY D 312 " " PRO A 314 " - " LEU D 313 " " THR A 315 " - " PRO D 314 " " VAL A 316 " - " THR D 315 " " THR A 317 " - " VAL D 316 " " ALA A 318 " - " THR D 317 " " ALA A 319 " - " ALA D 318 " " ALA A 320 " - " ALA D 319 " " VAL A 321 " - " ALA D 320 " " LEU A 322 " - " VAL D 321 " " GLY A 323 " - " LEU D 322 " " MET A 324 " - " GLY D 323 " " PHE A 325 " - " MET D 324 " " SER A 326 " - " PHE D 325 " " ALA A 327 " - " SER D 326 " " THR A 328 " - " ALA D 327 " " LEU A 329 " - " THR D 328 " " ALA A 330 " - " LEU D 329 " " GLY A 331 " - " ALA D 330 " " ILE A 332 " - " GLY D 331 " " ILE A 333 " - " ILE D 332 " " GLU A 334 " - " ILE D 333 " " SER A 335 " - " GLU D 334 " " ILE A 336 " - " SER D 335 " " GLY A 337 " - " ILE D 336 " " ASP A 338 " - " GLY D 337 " " TYR A 339 " - " ASP D 338 " " TYR A 340 " - " TYR D 339 " " ALA A 341 " - " TYR D 340 " " CYS A 342 " - " ALA D 341 " " ALA A 343 " - " CYS D 342 " " ARG A 344 " - " ALA D 343 " " LEU A 345 " - " ARG D 344 " " ALA A 346 " - " LEU D 345 " " GLY A 347 " - " ALA D 346 " " ALA A 348 " - " GLY D 347 " " PRO A 349 " - " ALA D 348 " " PRO A 350 " - " PRO D 349 " " PRO A 351 " - " PRO D 350 " " PRO A 352 " - " PRO D 351 " " VAL A 353 " - " PRO D 352 " " HIS A 354 " - " VAL D 353 " " ALA A 355 " - " HIS D 354 " " ILE A 356 " - " ALA D 355 " " ASN A 357 " - " ILE D 356 " " ARG A 358 " - " ASN D 357 " " GLY A 359 " - " ARG D 358 " " ILE A 360 " - " GLY D 359 " " PHE A 361 " - " ILE D 360 " " THR A 362 " - " PHE D 361 " " GLU A 363 " - " THR D 362 " " GLY A 364 " - " GLU D 363 " " ILE A 365 " - " GLY D 364 " " CYS A 366 " - " ILE D 365 " " ILE A 368 " - " CYS D 367 " " ILE A 369 " - " ILE D 368 " " ALA A 370 " - " ILE D 369 " " GLY A 371 " - " ALA D 370 " " LEU A 372 " - " GLY D 371 " " LEU A 373 " - " LEU D 372 " " GLY A 374 " - " LEU D 373 " " THR A 375 " - " GLY D 374 " " GLY A 376 " - " THR D 375 " " ASN A 377 " - " GLY D 376 " " GLY A 378 " - " ASN D 377 " " SER A 379 " - " GLY D 378 " " THR A 380 " - " SER D 379 " " SER A 381 " - " THR D 380 " " SER A 382 " - " SER D 381 " " SER A 383 " - " SER D 382 " " PRO A 384 " - " SER D 383 " " ASN A 385 " - " PRO D 384 " " ILE A 386 " - " ASN D 385 " " GLY A 387 " - " ILE D 386 " " VAL A 388 " - " GLY D 387 " " LEU A 389 " - " VAL D 388 " " GLY A 390 " - " LEU D 389 " " ILE A 391 " - " GLY D 390 " " THR A 392 " - " ILE D 391 " " LYS A 393 " - " THR D 392 " " VAL A 394 " - " LYS D 393 " " GLY A 395 " - " VAL D 394 " " SER A 396 " - " GLY D 395 " " ARG A 397 " - " SER D 396 " " ARG A 398 " - " ARG D 397 " " VAL A 399 " - " ARG D 398 " " VAL A 400 " - " VAL D 399 " " GLN A 401 " - " VAL D 400 " " TYR A 402 " - " GLN D 401 " " GLY A 403 " - " TYR D 402 " " ALA A 404 " - " GLY D 403 " " ALA A 405 " - " ALA D 404 " " ILE A 406 " - " ALA D 405 " " MET A 407 " - " ILE D 406 " " LEU A 408 " - " MET D 407 " " VAL A 409 " - " LEU D 408 " " LEU A 410 " - " VAL D 409 " " GLY A 411 " - " LEU D 410 " " THR A 412 " - " GLY D 411 " " ILE A 413 " - " THR D 412 " " GLY A 414 " - " ILE D 413 " " LYS A 415 " - " GLY D 414 " " PHE A 416 " - " LYS D 415 " " THR A 417 " - " PHE D 416 " " ALA A 418 " - " THR D 417 " " LEU A 419 " - " ALA D 418 " " PHE A 420 " - " LEU D 419 " " ALA A 421 " - " PHE D 420 " " SER A 422 " - " ALA D 421 " " LEU A 423 " - " SER D 422 " " PRO A 424 " - " LEU D 423 " " ASP A 425 " - " PRO D 424 " " PRO A 426 " - " ASP D 425 " " ILE A 427 " - " PRO D 426 " " LEU A 428 " - " ILE D 427 " " GLY A 429 " - " LEU D 428 " " GLY A 430 " - " GLY D 429 " " MET A 431 " - " GLY D 430 " " PHE A 432 " - " MET D 431 " " CYS A 433 " - " PHE D 432 " " THR A 434 " - " CYS D 433 " " LEU A 435 " - " THR D 434 " " PHE A 436 " - " LEU D 435 " " GLY A 437 " - " PHE D 436 " " MET A 438 " - " GLY D 437 " " ILE A 439 " - " MET D 438 " " THR A 440 " - " ILE D 439 " " ALA A 441 " - " THR D 440 " " VAL A 442 " - " ALA D 441 " " GLY A 443 " - " VAL D 442 " " LEU A 444 " - " GLY D 443 " " SER A 445 " - " LEU D 444 " " ASN A 446 " - " SER D 445 " " LEU A 447 " - " ASN D 446 " " GLN A 448 " - " LEU D 447 " " PHE A 449 " - " GLN D 448 " " VAL A 450 " - " PHE D 449 " " ASP A 451 " - " VAL D 450 " " MET A 452 " - " ASP D 451 " " ASN A 453 " - " MET D 452 " " SER A 454 " - " ASN D 453 " " SER A 455 " - " SER D 454 " " ARG A 456 " - " SER D 455 " " ASN A 457 " - " ARG D 456 " " LEU A 458 " - " ASN D 457 " " PHE A 459 " - " LEU D 458 " " VAL A 460 " - " PHE D 459 " " LEU A 461 " - " VAL D 460 " " GLY A 462 " - " LEU D 461 " " PHE A 463 " - " GLY D 462 " " SER A 464 " - " PHE D 463 " " MET A 465 " - " SER D 464 " " PHE A 466 " - " MET D 465 " " PHE A 467 " - " PHE D 466 " " GLY A 468 " - " PHE D 467 " " LEU A 469 " - " GLY D 468 " " THR A 470 " - " LEU D 469 " " LEU A 471 " - " THR D 470 " " PRO A 472 " - " LEU D 471 " " ASN A 473 " - " PRO D 472 " " TYR A 474 " - " ASN D 473 " " LEU A 475 " - " TYR D 474 " " GLU A 476 " - " LEU D 475 " " SER A 477 " - " GLU D 476 " " ASN A 478 " - " SER D 477 " " PRO A 479 " - " ASN D 478 " " GLY A 480 " - " PRO D 479 " " ALA A 481 " - " GLY D 480 " " ASP A 490 " - " VAL D 489 " " GLN A 491 " - " ASP D 490 " " ILE A 492 " - " GLN D 491 " " LEU A 493 " - " ILE D 492 " " ILE A 494 " - " LEU D 493 " " VAL A 495 " - " ILE D 494 " " LEU A 496 " - " VAL D 495 " " LEU A 497 " - " LEU D 496 " " THR A 498 " - " LEU D 497 " " THR A 499 " - " THR D 498 " " GLU A 500 " - " THR D 499 " " MET A 501 " - " GLU D 500 " " PHE A 502 " - " MET D 501 " " VAL A 503 " - " PHE D 502 " " GLY A 504 " - " VAL D 503 " " GLY A 505 " - " GLY D 504 " " CYS A 506 " - " GLY D 505 " " LEU A 507 " - " CYS D 506 " " ALA A 508 " - " LEU D 507 " " PHE A 509 " - " ALA D 508 " " ILE A 510 " - " PHE D 509 " " LEU A 511 " - " ILE D 510 " " ASP A 512 " - " LEU D 511 " " ASN A 513 " - " ASP D 512 " " THR A 514 " - " ASN D 513 " " VAL A 515 " - " THR D 514 " " PRO A 516 " - " VAL D 515 " " GLY A 517 " - " PRO D 516 " " SER A 518 " - " GLY D 517 " " PRO A 519 " - " SER D 518 " " GLU A 520 " - " PRO D 519 " " GLU A 521 " - " GLU D 520 " " ARG A 522 " - " GLU D 521 " " GLY A 523 " - " ARG D 522 " " LEU A 524 " - " GLY D 523 " " ILE A 525 " - " LEU D 524 " " GLN A 526 " - " ILE D 525 " " TRP A 527 " - " GLN D 526 " " LYS A 528 " - " TRP D 527 " " ALA A 529 " - " LYS D 528 " " GLY A 530 " - " ALA D 529 " " SER A 540 " - " SER D 539 " " LEU A 541 " - " SER D 540 " " LYS A 542 " - " LEU D 541 " " SER A 543 " - " LYS D 542 " " TYR A 544 " - " SER D 543 " " ASP A 545 " - " TYR D 544 " " PHE A 546 " - " ASP D 545 " " PRO A 547 " - " PHE D 546 " " ILE A 548 " - " PRO D 547 " " GLY A 549 " - " ILE D 548 " " MET A 550 " - " GLY D 549 " " GLY A 551 " - " MET D 550 " " ILE A 552 " - " GLY D 551 " " VAL A 553 " - " ILE D 552 " " LYS A 554 " - " VAL D 553 " " ARG A 555 " - " LYS D 554 " " ILE A 556 " - " ARG D 555 " " THR A 557 " - " ILE D 556 " " PHE A 558 " - " THR D 557 " " LEU A 559 " - " PHE D 558 " " LYS A 560 " - " LEU D 559 " " TYR A 561 " - " LYS D 560 " " ILE A 562 " - " TYR D 561 " " PRO A 563 " - " ILE D 562 " " ILE A 564 " - " PRO D 563 " " CYS A 565 " - " ILE D 564 " " PRO A 566 " - " CYS D 565 " " VAL A 567 " - " PRO D 566 " " PHE A 568 " - " VAL D 567 " " LYS A 569 " - " PHE D 568 " " GLY A 570 " - " LYS D 569 " " PHE A 571 " - " GLY D 570 " " MET B 31 " - " ASP C 30 " " LEU B 32 " - " MET C 31 " " TYR B 33 " - " LEU C 32 " " LYS B 34 " - " TYR C 33 " " ILE B 35 " - " LYS C 34 " " GLU B 36 " - " ILE C 35 " " ASP B 37 " - " GLU C 36 " " VAL B 38 " - " ASP C 37 " " PRO B 39 " - " VAL C 38 " " PRO B 40 " - " PRO C 39 " " TRP B 41 " - " PRO C 40 " " TYR B 42 " - " TRP C 41 " " LEU B 43 " - " TYR C 42 " " CYS B 44 " - " LEU C 43 " " ILE B 45 " - " CYS C 44 " " LEU B 46 " - " ILE C 45 " " LEU B 47 " - " LEU C 46 " " GLY B 48 " - " LEU C 47 " " PHE B 49 " - " GLY C 48 " " GLN B 50 " - " PHE C 49 " " HIS B 51 " - " GLN C 50 " " TYR B 52 " - " HIS C 51 " " LEU B 53 " - " TYR C 52 " " THR B 54 " - " LEU C 53 " " CYS B 55 " - " THR C 54 " " PHE B 56 " - " CYS C 55 " " SER B 57 " - " PHE C 56 " " GLY B 58 " - " SER C 57 " " THR B 59 " - " GLY C 58 " " ILE B 60 " - " THR C 59 " " ALA B 61 " - " ILE C 60 " " VAL B 62 " - " ALA C 61 " " PRO B 63 " - " VAL C 62 " " PHE B 64 " - " PRO C 63 " " LEU B 65 " - " PHE C 64 " " LEU B 66 " - " LEU C 65 " " ALA B 67 " - " LEU C 66 " " GLU B 68 " - " ALA C 67 " " ALA B 69 " - " GLU C 68 " " LEU B 70 " - " ALA C 69 " " CYS B 71 " - " LEU C 70 " " VAL B 72 " - " CYS C 71 " " GLY B 73 " - " VAL C 72 " " HIS B 74 " - " GLY C 73 " " ASP B 75 " - " HIS C 74 " " GLN B 76 " - " ASP C 75 " " HIS B 77 " - " GLN C 76 " " MET B 78 " - " HIS C 77 " " VAL B 79 " - " MET C 78 " " SER B 80 " - " VAL C 79 " " GLN B 81 " - " SER C 80 " " LEU B 82 " - " GLN C 81 " " ILE B 83 " - " LEU C 82 " " GLY B 84 " - " ILE C 83 " " THR B 85 " - " GLY C 84 " " ILE B 86 " - " THR C 85 " " PHE B 87 " - " ILE C 86 " " THR B 88 " - " PHE C 87 " " CYS B 89 " - " THR C 88 " " VAL B 90 " - " CYS C 89 " " GLY B 91 " - " VAL C 90 " " ILE B 92 " - " GLY C 91 " " THR B 93 " - " ILE C 92 " " THR B 94 " - " THR C 93 " " LEU B 95 " - " THR C 94 " " ILE B 96 " - " LEU C 95 " " GLN B 97 " - " ILE C 96 " " THR B 98 " - " GLN C 97 " " THR B 99 " - " THR C 98 " " VAL B 100 " - " THR C 99 " " GLY B 101 " - " VAL C 100 " " ILE B 102 " - " GLY C 101 " " ARG B 103 " - " ILE C 102 " " LEU B 104 " - " ARG C 103 " " PRO B 105 " - " LEU C 104 " " LEU B 106 " - " PRO C 105 " " PHE B 107 " - " LEU C 106 " " GLN B 108 " - " PHE C 107 " " ALA B 109 " - " GLN C 108 " " SER B 110 " - " ALA C 109 " " ALA B 111 " - " SER C 110 " " PHE B 112 " - " ALA C 111 " " ALA B 113 " - " PHE C 112 " " PHE B 114 " - " ALA C 113 " " LEU B 115 " - " PHE C 114 " " VAL B 116 " - " LEU C 115 " " PRO B 117 " - " VAL C 116 " " ALA B 118 " - " PRO C 117 " " LYS B 119 " - " ALA C 118 " " ALA B 120 " - " LYS C 119 " " ILE B 121 " - " ALA C 120 " " LEU B 122 " - " ILE C 121 " " ALA B 123 " - " LEU C 122 " " LEU B 124 " - " ALA C 123 " " GLU B 125 " - " LEU C 124 " " ARG B 126 " - " GLU C 125 " " TRP B 127 " - " ARG C 126 " " LYS B 128 " - " TRP C 127 " " CYS B 129 " - " LYS C 128 " " PRO B 130 " - " CYS C 129 " " PRO B 131 " - " PRO C 130 " " GLU B 132 " - " PRO C 131 " " GLU B 133 " - " GLU C 132 " " GLU B 134 " - " GLU C 133 " " ILE B 135 " - " GLU C 134 " " TYR B 136 " - " ILE C 135 " " GLY B 137 " - " TYR C 136 " " ASN B 138 " - " GLY C 137 " " TRP B 139 " - " ASN C 138 " " SER B 140 " - " TRP C 139 " " LEU B 141 " - " SER C 140 " " PRO B 142 " - " LEU C 141 " " LEU B 143 " - " PRO C 142 " " ASN B 144 " - " LEU C 143 " " THR B 145 " - " ASN C 144 " " SER B 146 " - " THR C 145 " " HIS B 147 " - " SER C 146 " " ILE B 148 " - " HIS C 147 " " TRP B 149 " - " ILE C 148 " " HIS B 150 " - " TRP C 149 " " PRO B 151 " - " HIS C 150 " " ARG B 152 " - " PRO C 151 " " ILE B 153 " - " ARG C 152 " " ARG B 154 " - " ILE C 153 " " GLU B 155 " - " ARG C 154 " " VAL B 156 " - " GLU C 155 " " GLN B 157 " - " VAL C 156 " " GLY B 158 " - " GLN C 157 " " ALA B 159 " - " GLY C 158 " " ILE B 160 " - " ALA C 159 " " MET B 161 " - " ILE C 160 " " VAL B 162 " - " MET C 161 " " SER B 163 " - " VAL C 162 " " SER B 164 " - " SER C 163 " " VAL B 165 " - " SER C 164 " " VAL B 166 " - " VAL C 165 " " GLU B 167 " - " VAL C 166 " " VAL B 168 " - " GLU C 167 " " VAL B 169 " - " VAL C 168 " " ILE B 170 " - " VAL C 169 " " GLY B 171 " - " ILE C 170 " " LEU B 172 " - " GLY C 171 " " LEU B 173 " - " LEU C 172 " " GLY B 174 " - " LEU C 173 " " LEU B 175 " - " GLY C 174 " " PRO B 176 " - " LEU C 175 " " GLY B 177 " - " PRO C 176 " " ALA B 178 " - " GLY C 177 " " LEU B 179 " - " ALA C 178 " " LEU B 180 " - " LEU C 179 " " ASN B 181 " - " LEU C 180 " " TYR B 182 " - " ASN C 181 " " ILE B 183 " - " TYR C 182 " " GLY B 184 " - " ILE C 183 " " PRO B 185 " - " GLY C 184 " " LEU B 186 " - " PRO C 185 " " THR B 187 " - " LEU C 186 " " VAL B 188 " - " THR C 187 " " THR B 189 " - " VAL C 188 " " PRO B 190 " - " THR C 189 " " THR B 191 " - " PRO C 190 " " VAL B 192 " - " THR C 191 " " SER B 193 " - " VAL C 192 " " LEU B 194 " - " SER C 193 " " ILE B 195 " - " LEU C 194 " " GLY B 196 " - " ILE C 195 " " LEU B 197 " - " GLY C 196 " " SER B 198 " - " LEU C 197 " " VAL B 199 " - " SER C 198 " " PHE B 200 " - " VAL C 199 " " GLN B 201 " - " PHE C 200 " " ALA B 202 " - " GLN C 201 " " ALA B 203 " - " ALA C 202 " " GLY B 204 " - " ALA C 203 " " ASP B 205 " - " GLY C 204 " " ARG B 206 " - " ASP C 205 " " ALA B 207 " - " ARG C 206 " " GLY B 208 " - " ALA C 207 " " SER B 209 " - " GLY C 208 " " HIS B 210 " - " SER C 209 " " TRP B 211 " - " HIS C 210 " " GLY B 212 " - " TRP C 211 " " ILE B 213 " - " GLY C 212 " " SER B 214 " - " ILE C 213 " " ALA B 215 " - " SER C 214 " " CYS B 216 " - " ALA C 215 " " SER B 217 " - " CYS C 216 " " ILE B 218 " - " SER C 217 " " LEU B 219 " - " ILE C 218 " " LEU B 220 " - " LEU C 219 " " ILE B 221 " - " LEU C 220 " " ILE B 222 " - " ILE C 221 " " LEU B 223 " - " ILE C 222 " " PHE B 224 " - " LEU C 223 " " SER B 225 " - " PHE C 224 " " GLN B 226 " - " SER C 225 " " TYR B 227 " - " GLN C 226 " " LEU B 228 " - " TYR C 227 " " ARG B 229 " - " LEU C 228 " " ASN B 230 " - " ARG C 229 " " LEU B 231 " - " ASN C 230 " " THR B 232 " - " LEU C 231 " " PHE B 233 " - " THR C 232 " " LEU B 234 " - " PHE C 233 " " GLN B 250 " - " ILE C 249 " " ILE B 251 " - " GLN C 250 " " PHE B 252 " - " ILE C 251 " " LYS B 253 " - " PHE C 252 " " MET B 254 " - " LYS C 253 " " PHE B 255 " - " MET C 254 " " PRO B 256 " - " PHE C 255 " " ILE B 257 " - " PRO C 256 " " MET B 258 " - " ILE C 257 " " LEU B 259 " - " MET C 258 " " ALA B 260 " - " LEU C 259 " " ILE B 261 " - " ALA C 260 " " MET B 262 " - " ILE C 261 " " THR B 263 " - " MET C 262 " " VAL B 264 " - " THR C 263 " " TRP B 265 " - " VAL C 264 " " LEU B 266 " - " TRP C 265 " " LEU B 267 " - " LEU C 266 " " CYS B 268 " - " LEU C 267 " " TYR B 269 " - " CYS C 268 " " VAL B 270 " - " TYR C 269 " " LEU B 271 " - " VAL C 270 " " THR B 272 " - " LEU C 271 " " LEU B 273 " - " THR C 272 " " THR B 274 " - " LEU C 273 " " ASP B 275 " - " THR C 274 " " VAL B 276 " - " ASP C 275 " " LEU B 277 " - " VAL C 276 " " PRO B 278 " - " LEU C 277 " " THR B 279 " - " PRO C 278 " " ASP B 280 " - " THR C 279 " " PRO B 281 " - " ASP C 280 " " LYS B 282 " - " PRO C 281 " " ALA B 283 " - " LYS C 282 " " TYR B 284 " - " ALA C 283 " " GLY B 285 " - " TYR C 284 " " PHE B 286 " - " GLY C 285 " " GLN B 287 " - " PHE C 286 " " ALA B 288 " - " GLN C 287 " " ARG B 289 " - " ALA C 288 " " THR B 290 " - " ARG C 289 " " ASP B 291 " - " THR C 290 " " ALA B 292 " - " ASP C 291 " " ARG B 293 " - " ALA C 292 " " GLY B 294 " - " ARG C 293 " " ASP B 295 " - " GLY C 294 " " ILE B 296 " - " ASP C 295 " " MET B 297 " - " ILE C 296 " " ALA B 298 " - " MET C 297 " " ILE B 299 " - " ALA C 298 " " ALA B 300 " - " ILE C 299 " " PRO B 301 " - " ALA C 300 " " TRP B 302 " - " PRO C 301 " " ILE B 303 " - " TRP C 302 " " ARG B 304 " - " ILE C 303 " " ILE B 305 " - " ARG C 304 " " PRO B 306 " - " ILE C 305 " " TYR B 307 " - " PRO C 306 " " PRO B 308 " - " TYR C 307 " " CYS B 309 " - " PRO C 308 " " GLN B 310 " - " CYS C 309 " " TRP B 311 " - " GLN C 310 " " GLY B 312 " - " TRP C 311 " " LEU B 313 " - " GLY C 312 " " PRO B 314 " - " LEU C 313 " " THR B 315 " - " PRO C 314 " " VAL B 316 " - " THR C 315 " " THR B 317 " - " VAL C 316 " " ALA B 318 " - " THR C 317 " " ALA B 319 " - " ALA C 318 " " ALA B 320 " - " ALA C 319 " " VAL B 321 " - " ALA C 320 " " LEU B 322 " - " VAL C 321 " " GLY B 323 " - " LEU C 322 " " MET B 324 " - " GLY C 323 " " PHE B 325 " - " MET C 324 " " SER B 326 " - " PHE C 325 " " ALA B 327 " - " SER C 326 " " THR B 328 " - " ALA C 327 " " LEU B 329 " - " THR C 328 " " ALA B 330 " - " LEU C 329 " " GLY B 331 " - " ALA C 330 " " ILE B 332 " - " GLY C 331 " " ILE B 333 " - " ILE C 332 " " GLU B 334 " - " ILE C 333 " " SER B 335 " - " GLU C 334 " " ILE B 336 " - " SER C 335 " " GLY B 337 " - " ILE C 336 " " ASP B 338 " - " GLY C 337 " " TYR B 339 " - " ASP C 338 " " TYR B 340 " - " TYR C 339 " " ALA B 341 " - " TYR C 340 " " CYS B 342 " - " ALA C 341 " " ALA B 343 " - " CYS C 342 " " ARG B 344 " - " ALA C 343 " " LEU B 345 " - " ARG C 344 " " ALA B 346 " - " LEU C 345 " " GLY B 347 " - " ALA C 346 " " ALA B 348 " - " GLY C 347 " " PRO B 349 " - " ALA C 348 " " PRO B 350 " - " PRO C 349 " " PRO B 351 " - " PRO C 350 " " PRO B 352 " - " PRO C 351 " " VAL B 353 " - " PRO C 352 " " HIS B 354 " - " VAL C 353 " " ALA B 355 " - " HIS C 354 " " ILE B 356 " - " ALA C 355 " " ASN B 357 " - " ILE C 356 " " ARG B 358 " - " ASN C 357 " " GLY B 359 " - " ARG C 358 " " ILE B 360 " - " GLY C 359 " " PHE B 361 " - " ILE C 360 " " THR B 362 " - " PHE C 361 " " GLU B 363 " - " THR C 362 " " GLY B 364 " - " GLU C 363 " " ILE B 365 " - " GLY C 364 " " CYS B 366 " - " ILE C 365 " " ILE B 368 " - " CYS C 367 " " ILE B 369 " - " ILE C 368 " " ALA B 370 " - " ILE C 369 " " GLY B 371 " - " ALA C 370 " " LEU B 372 " - " GLY C 371 " " LEU B 373 " - " LEU C 372 " " GLY B 374 " - " LEU C 373 " " THR B 375 " - " GLY C 374 " " GLY B 376 " - " THR C 375 " " ASN B 377 " - " GLY C 376 " " GLY B 378 " - " ASN C 377 " " SER B 379 " - " GLY C 378 " " THR B 380 " - " SER C 379 " " SER B 381 " - " THR C 380 " " SER B 382 " - " SER C 381 " " SER B 383 " - " SER C 382 " " PRO B 384 " - " SER C 383 " " ASN B 385 " - " PRO C 384 " " ILE B 386 " - " ASN C 385 " " GLY B 387 " - " ILE C 386 " " VAL B 388 " - " GLY C 387 " " LEU B 389 " - " VAL C 388 " " GLY B 390 " - " LEU C 389 " " ILE B 391 " - " GLY C 390 " " THR B 392 " - " ILE C 391 " " LYS B 393 " - " THR C 392 " " VAL B 394 " - " LYS C 393 " " GLY B 395 " - " VAL C 394 " " SER B 396 " - " GLY C 395 " " ARG B 397 " - " SER C 396 " " ARG B 398 " - " ARG C 397 " " VAL B 399 " - " ARG C 398 " " VAL B 400 " - " VAL C 399 " " GLN B 401 " - " VAL C 400 " " TYR B 402 " - " GLN C 401 " " GLY B 403 " - " TYR C 402 " " ALA B 404 " - " GLY C 403 " " ALA B 405 " - " ALA C 404 " " ILE B 406 " - " ALA C 405 " " MET B 407 " - " ILE C 406 " " LEU B 408 " - " MET C 407 " " VAL B 409 " - " LEU C 408 " " LEU B 410 " - " VAL C 409 " " GLY B 411 " - " LEU C 410 " " THR B 412 " - " GLY C 411 " " ILE B 413 " - " THR C 412 " " GLY B 414 " - " ILE C 413 " " LYS B 415 " - " GLY C 414 " " PHE B 416 " - " LYS C 415 " " THR B 417 " - " PHE C 416 " " ALA B 418 " - " THR C 417 " " LEU B 419 " - " ALA C 418 " " PHE B 420 " - " LEU C 419 " " ALA B 421 " - " PHE C 420 " " SER B 422 " - " ALA C 421 " " LEU B 423 " - " SER C 422 " " PRO B 424 " - " LEU C 423 " " ASP B 425 " - " PRO C 424 " " PRO B 426 " - " ASP C 425 " " ILE B 427 " - " PRO C 426 " " LEU B 428 " - " ILE C 427 " " GLY B 429 " - " LEU C 428 " " GLY B 430 " - " GLY C 429 " " MET B 431 " - " GLY C 430 " " PHE B 432 " - " MET C 431 " " CYS B 433 " - " PHE C 432 " " THR B 434 " - " CYS C 433 " " LEU B 435 " - " THR C 434 " " PHE B 436 " - " LEU C 435 " " GLY B 437 " - " PHE C 436 " " MET B 438 " - " GLY C 437 " " ILE B 439 " - " MET C 438 " " THR B 440 " - " ILE C 439 " " ALA B 441 " - " THR C 440 " " VAL B 442 " - " ALA C 441 " " GLY B 443 " - " VAL C 442 " " LEU B 444 " - " GLY C 443 " " SER B 445 " - " LEU C 444 " " ASN B 446 " - " SER C 445 " " LEU B 447 " - " ASN C 446 " " GLN B 448 " - " LEU C 447 " " PHE B 449 " - " GLN C 448 " " VAL B 450 " - " PHE C 449 " " ASP B 451 " - " VAL C 450 " " MET B 452 " - " ASP C 451 " " ASN B 453 " - " MET C 452 " " SER B 454 " - " ASN C 453 " " SER B 455 " - " SER C 454 " " ARG B 456 " - " SER C 455 " " ASN B 457 " - " ARG C 456 " " LEU B 458 " - " ASN C 457 " " PHE B 459 " - " LEU C 458 " " VAL B 460 " - " PHE C 459 " " LEU B 461 " - " VAL C 460 " " GLY B 462 " - " LEU C 461 " " PHE B 463 " - " GLY C 462 " " SER B 464 " - " PHE C 463 " " MET B 465 " - " SER C 464 " " PHE B 466 " - " MET C 465 " " PHE B 467 " - " PHE C 466 " " GLY B 468 " - " PHE C 467 " " LEU B 469 " - " GLY C 468 " " THR B 470 " - " LEU C 469 " " LEU B 471 " - " THR C 470 " " PRO B 472 " - " LEU C 471 " " ASN B 473 " - " PRO C 472 " " TYR B 474 " - " ASN C 473 " " LEU B 475 " - " TYR C 474 " " GLU B 476 " - " LEU C 475 " " SER B 477 " - " GLU C 476 " " ASN B 478 " - " SER C 477 " " PRO B 479 " - " ASN C 478 " " GLY B 480 " - " PRO C 479 " " ALA B 481 " - " GLY C 480 " " ASP B 490 " - " VAL C 489 " " GLN B 491 " - " ASP C 490 " " ILE B 492 " - " GLN C 491 " " LEU B 493 " - " ILE C 492 " " ILE B 494 " - " LEU C 493 " " VAL B 495 " - " ILE C 494 " " LEU B 496 " - " VAL C 495 " " LEU B 497 " - " LEU C 496 " " THR B 498 " - " LEU C 497 " " THR B 499 " - " THR C 498 " " GLU B 500 " - " THR C 499 " " MET B 501 " - " GLU C 500 " " PHE B 502 " - " MET C 501 " " VAL B 503 " - " PHE C 502 " " GLY B 504 " - " VAL C 503 " " GLY B 505 " - " GLY C 504 " " CYS B 506 " - " GLY C 505 " " LEU B 507 " - " CYS C 506 " " ALA B 508 " - " LEU C 507 " " PHE B 509 " - " ALA C 508 " " ILE B 510 " - " PHE C 509 " " LEU B 511 " - " ILE C 510 " " ASP B 512 " - " LEU C 511 " " ASN B 513 " - " ASP C 512 " " THR B 514 " - " ASN C 513 " " VAL B 515 " - " THR C 514 " " PRO B 516 " - " VAL C 515 " " GLY B 517 " - " PRO C 516 " " SER B 518 " - " GLY C 517 " " PRO B 519 " - " SER C 518 " " GLU B 520 " - " PRO C 519 " " GLU B 521 " - " GLU C 520 " " ARG B 522 " - " GLU C 521 " " GLY B 523 " - " ARG C 522 " " LEU B 524 " - " GLY C 523 " " ILE B 525 " - " LEU C 524 " " GLN B 526 " - " ILE C 525 " " TRP B 527 " - " GLN C 526 " " LYS B 528 " - " TRP C 527 " " ALA B 529 " - " LYS C 528 " " GLY B 530 " - " ALA C 529 " " SER B 540 " - " SER C 539 " " LEU B 541 " - " SER C 540 " " LYS B 542 " - " LEU C 541 " " SER B 543 " - " LYS C 542 " " TYR B 544 " - " SER C 543 " " ASP B 545 " - " TYR C 544 " " PHE B 546 " - " ASP C 545 " " PRO B 547 " - " PHE C 546 " " ILE B 548 " - " PRO C 547 " " GLY B 549 " - " ILE C 548 " " MET B 550 " - " GLY C 549 " " GLY B 551 " - " MET C 550 " " ILE B 552 " - " GLY C 551 " " VAL B 553 " - " ILE C 552 " " LYS B 554 " - " VAL C 553 " " ARG B 555 " - " LYS C 554 " " ILE B 556 " - " ARG C 555 " " THR B 557 " - " ILE C 556 " " PHE B 558 " - " THR C 557 " " LEU B 559 " - " PHE C 558 " " LYS B 560 " - " LEU C 559 " " TYR B 561 " - " LYS C 560 " " ILE B 562 " - " TYR C 561 " " PRO B 563 " - " ILE C 562 " " ILE B 564 " - " PRO C 563 " " CYS B 565 " - " ILE C 564 " " PRO B 566 " - " CYS C 565 " " VAL B 567 " - " PRO C 566 " " PHE B 568 " - " VAL C 567 " " LYS B 569 " - " PHE C 568 " " GLY B 570 " - " LYS C 569 " " PHE B 571 " - " GLY C 570 " " MET C 31 " - " ASP B 30 " " LEU C 32 " - " MET B 31 " " TYR C 33 " - " LEU B 32 " " LYS C 34 " - " TYR B 33 " " ILE C 35 " - " LYS B 34 " " GLU C 36 " - " ILE B 35 " " ASP C 37 " - " GLU B 36 " " VAL C 38 " - " ASP B 37 " " PRO C 39 " - " VAL B 38 " " PRO C 40 " - " PRO B 39 " " TRP C 41 " - " PRO B 40 " " TYR C 42 " - " TRP B 41 " " LEU C 43 " - " TYR B 42 " " CYS C 44 " - " LEU B 43 " " ILE C 45 " - " CYS B 44 " " LEU C 46 " - " ILE B 45 " " LEU C 47 " - " LEU B 46 " " GLY C 48 " - " LEU B 47 " " PHE C 49 " - " GLY B 48 " " GLN C 50 " - " PHE B 49 " " HIS C 51 " - " GLN B 50 " " TYR C 52 " - " HIS B 51 " " LEU C 53 " - " TYR B 52 " " THR C 54 " - " LEU B 53 " " CYS C 55 " - " THR B 54 " " PHE C 56 " - " CYS B 55 " " SER C 57 " - " PHE B 56 " " GLY C 58 " - " SER B 57 " " THR C 59 " - " GLY B 58 " " ILE C 60 " - " THR B 59 " " ALA C 61 " - " ILE B 60 " " VAL C 62 " - " ALA B 61 " " PRO C 63 " - " VAL B 62 " " PHE C 64 " - " PRO B 63 " " LEU C 65 " - " PHE B 64 " " LEU C 66 " - " LEU B 65 " " ALA C 67 " - " LEU B 66 " " GLU C 68 " - " ALA B 67 " " ALA C 69 " - " GLU B 68 " " LEU C 70 " - " ALA B 69 " " CYS C 71 " - " LEU B 70 " " VAL C 72 " - " CYS B 71 " " GLY C 73 " - " VAL B 72 " " HIS C 74 " - " GLY B 73 " " ASP C 75 " - " HIS B 74 " " GLN C 76 " - " ASP B 75 " " HIS C 77 " - " GLN B 76 " " MET C 78 " - " HIS B 77 " " VAL C 79 " - " MET B 78 " " SER C 80 " - " VAL B 79 " " GLN C 81 " - " SER B 80 " " LEU C 82 " - " GLN B 81 " " ILE C 83 " - " LEU B 82 " " GLY C 84 " - " ILE B 83 " " THR C 85 " - " GLY B 84 " " ILE C 86 " - " THR B 85 " " PHE C 87 " - " ILE B 86 " " THR C 88 " - " PHE B 87 " " CYS C 89 " - " THR B 88 " " VAL C 90 " - " CYS B 89 " " GLY C 91 " - " VAL B 90 " " ILE C 92 " - " GLY B 91 " " THR C 93 " - " ILE B 92 " " THR C 94 " - " THR B 93 " " LEU C 95 " - " THR B 94 " " ILE C 96 " - " LEU B 95 " " GLN C 97 " - " ILE B 96 " " THR C 98 " - " GLN B 97 " " THR C 99 " - " THR B 98 " " VAL C 100 " - " THR B 99 " " GLY C 101 " - " VAL B 100 " " ILE C 102 " - " GLY B 101 " " ARG C 103 " - " ILE B 102 " " LEU C 104 " - " ARG B 103 " " PRO C 105 " - " LEU B 104 " " LEU C 106 " - " PRO B 105 " " PHE C 107 " - " LEU B 106 " " GLN C 108 " - " PHE B 107 " " ALA C 109 " - " GLN B 108 " " SER C 110 " - " ALA B 109 " " ALA C 111 " - " SER B 110 " " PHE C 112 " - " ALA B 111 " " ALA C 113 " - " PHE B 112 " " PHE C 114 " - " ALA B 113 " " LEU C 115 " - " PHE B 114 " " VAL C 116 " - " LEU B 115 " " PRO C 117 " - " VAL B 116 " " ALA C 118 " - " PRO B 117 " " LYS C 119 " - " ALA B 118 " " ALA C 120 " - " LYS B 119 " " ILE C 121 " - " ALA B 120 " " LEU C 122 " - " ILE B 121 " " ALA C 123 " - " LEU B 122 " " LEU C 124 " - " ALA B 123 " " GLU C 125 " - " LEU B 124 " " ARG C 126 " - " GLU B 125 " " TRP C 127 " - " ARG B 126 " " LYS C 128 " - " TRP B 127 " " CYS C 129 " - " LYS B 128 " " PRO C 130 " - " CYS B 129 " " PRO C 131 " - " PRO B 130 " " GLU C 132 " - " PRO B 131 " " GLU C 133 " - " GLU B 132 " " GLU C 134 " - " GLU B 133 " " ILE C 135 " - " GLU B 134 " " TYR C 136 " - " ILE B 135 " " GLY C 137 " - " TYR B 136 " " ASN C 138 " - " GLY B 137 " " TRP C 139 " - " ASN B 138 " " SER C 140 " - " TRP B 139 " " LEU C 141 " - " SER B 140 " " PRO C 142 " - " LEU B 141 " " LEU C 143 " - " PRO B 142 " " ASN C 144 " - " LEU B 143 " " THR C 145 " - " ASN B 144 " " SER C 146 " - " THR B 145 " " HIS C 147 " - " SER B 146 " " ILE C 148 " - " HIS B 147 " " TRP C 149 " - " ILE B 148 " " HIS C 150 " - " TRP B 149 " " PRO C 151 " - " HIS B 150 " " ARG C 152 " - " PRO B 151 " " ILE C 153 " - " ARG B 152 " " ARG C 154 " - " ILE B 153 " " GLU C 155 " - " ARG B 154 " " VAL C 156 " - " GLU B 155 " " GLN C 157 " - " VAL B 156 " " GLY C 158 " - " GLN B 157 " " ALA C 159 " - " GLY B 158 " " ILE C 160 " - " ALA B 159 " " MET C 161 " - " ILE B 160 " " VAL C 162 " - " MET B 161 " " SER C 163 " - " VAL B 162 " " SER C 164 " - " SER B 163 " " VAL C 165 " - " SER B 164 " " VAL C 166 " - " VAL B 165 " " GLU C 167 " - " VAL B 166 " " VAL C 168 " - " GLU B 167 " " VAL C 169 " - " VAL B 168 " " ILE C 170 " - " VAL B 169 " " GLY C 171 " - " ILE B 170 " " LEU C 172 " - " GLY B 171 " " LEU C 173 " - " LEU B 172 " " GLY C 174 " - " LEU B 173 " " LEU C 175 " - " GLY B 174 " " PRO C 176 " - " LEU B 175 " " GLY C 177 " - " PRO B 176 " " ALA C 178 " - " GLY B 177 " " LEU C 179 " - " ALA B 178 " " LEU C 180 " - " LEU B 179 " " ASN C 181 " - " LEU B 180 " " TYR C 182 " - " ASN B 181 " " ILE C 183 " - " TYR B 182 " " GLY C 184 " - " ILE B 183 " " PRO C 185 " - " GLY B 184 " " LEU C 186 " - " PRO B 185 " " THR C 187 " - " LEU B 186 " " VAL C 188 " - " THR B 187 " " THR C 189 " - " VAL B 188 " " PRO C 190 " - " THR B 189 " " THR C 191 " - " PRO B 190 " " VAL C 192 " - " THR B 191 " " SER C 193 " - " VAL B 192 " " LEU C 194 " - " SER B 193 " " ILE C 195 " - " LEU B 194 " " GLY C 196 " - " ILE B 195 " " LEU C 197 " - " GLY B 196 " " SER C 198 " - " LEU B 197 " " VAL C 199 " - " SER B 198 " " PHE C 200 " - " VAL B 199 " " GLN C 201 " - " PHE B 200 " " ALA C 202 " - " GLN B 201 " " ALA C 203 " - " ALA B 202 " " GLY C 204 " - " ALA B 203 " " ASP C 205 " - " GLY B 204 " " ARG C 206 " - " ASP B 205 " " ALA C 207 " - " ARG B 206 " " GLY C 208 " - " ALA B 207 " " SER C 209 " - " GLY B 208 " " HIS C 210 " - " SER B 209 " " TRP C 211 " - " HIS B 210 " " GLY C 212 " - " TRP B 211 " " ILE C 213 " - " GLY B 212 " " SER C 214 " - " ILE B 213 " " ALA C 215 " - " SER B 214 " " CYS C 216 " - " ALA B 215 " " SER C 217 " - " CYS B 216 " " ILE C 218 " - " SER B 217 " " LEU C 219 " - " ILE B 218 " " LEU C 220 " - " LEU B 219 " " ILE C 221 " - " LEU B 220 " " ILE C 222 " - " ILE B 221 " " LEU C 223 " - " ILE B 222 " " PHE C 224 " - " LEU B 223 " " SER C 225 " - " PHE B 224 " " GLN C 226 " - " SER B 225 " " TYR C 227 " - " GLN B 226 " " LEU C 228 " - " TYR B 227 " " ARG C 229 " - " LEU B 228 " " ASN C 230 " - " ARG B 229 " " LEU C 231 " - " ASN B 230 " " THR C 232 " - " LEU B 231 " " PHE C 233 " - " THR B 232 " " LEU C 234 " - " PHE B 233 " " GLN C 250 " - " ILE B 249 " " ILE C 251 " - " GLN B 250 " " PHE C 252 " - " ILE B 251 " " LYS C 253 " - " PHE B 252 " " MET C 254 " - " LYS B 253 " " PHE C 255 " - " MET B 254 " " PRO C 256 " - " PHE B 255 " " ILE C 257 " - " PRO B 256 " " MET C 258 " - " ILE B 257 " " LEU C 259 " - " MET B 258 " " ALA C 260 " - " LEU B 259 " " ILE C 261 " - " ALA B 260 " " MET C 262 " - " ILE B 261 " " THR C 263 " - " MET B 262 " " VAL C 264 " - " THR B 263 " " TRP C 265 " - " VAL B 264 " " LEU C 266 " - " TRP B 265 " " LEU C 267 " - " LEU B 266 " " CYS C 268 " - " LEU B 267 " " TYR C 269 " - " CYS B 268 " " VAL C 270 " - " TYR B 269 " " LEU C 271 " - " VAL B 270 " " THR C 272 " - " LEU B 271 " " LEU C 273 " - " THR B 272 " " THR C 274 " - " LEU B 273 " " ASP C 275 " - " THR B 274 " " VAL C 276 " - " ASP B 275 " " LEU C 277 " - " VAL B 276 " " PRO C 278 " - " LEU B 277 " " THR C 279 " - " PRO B 278 " " ASP C 280 " - " THR B 279 " " PRO C 281 " - " ASP B 280 " " LYS C 282 " - " PRO B 281 " " ALA C 283 " - " LYS B 282 " " TYR C 284 " - " ALA B 283 " " GLY C 285 " - " TYR B 284 " " PHE C 286 " - " GLY B 285 " " GLN C 287 " - " PHE B 286 " " ALA C 288 " - " GLN B 287 " " ARG C 289 " - " ALA B 288 " " THR C 290 " - " ARG B 289 " " ASP C 291 " - " THR B 290 " " ALA C 292 " - " ASP B 291 " " ARG C 293 " - " ALA B 292 " " GLY C 294 " - " ARG B 293 " " ASP C 295 " - " GLY B 294 " " ILE C 296 " - " ASP B 295 " " MET C 297 " - " ILE B 296 " " ALA C 298 " - " MET B 297 " " ILE C 299 " - " ALA B 298 " " ALA C 300 " - " ILE B 299 " " PRO C 301 " - " ALA B 300 " " TRP C 302 " - " PRO B 301 " " ILE C 303 " - " TRP B 302 " " ARG C 304 " - " ILE B 303 " " ILE C 305 " - " ARG B 304 " " PRO C 306 " - " ILE B 305 " " TYR C 307 " - " PRO B 306 " " PRO C 308 " - " TYR B 307 " " CYS C 309 " - " PRO B 308 " " GLN C 310 " - " CYS B 309 " " TRP C 311 " - " GLN B 310 " " GLY C 312 " - " TRP B 311 " " LEU C 313 " - " GLY B 312 " " PRO C 314 " - " LEU B 313 " " THR C 315 " - " PRO B 314 " " VAL C 316 " - " THR B 315 " " THR C 317 " - " VAL B 316 " " ALA C 318 " - " THR B 317 " " ALA C 319 " - " ALA B 318 " " ALA C 320 " - " ALA B 319 " " VAL C 321 " - " ALA B 320 " " LEU C 322 " - " VAL B 321 " " GLY C 323 " - " LEU B 322 " " MET C 324 " - " GLY B 323 " " PHE C 325 " - " MET B 324 " " SER C 326 " - " PHE B 325 " " ALA C 327 " - " SER B 326 " " THR C 328 " - " ALA B 327 " " LEU C 329 " - " THR B 328 " " ALA C 330 " - " LEU B 329 " " GLY C 331 " - " ALA B 330 " " ILE C 332 " - " GLY B 331 " " ILE C 333 " - " ILE B 332 " " GLU C 334 " - " ILE B 333 " " SER C 335 " - " GLU B 334 " " ILE C 336 " - " SER B 335 " " GLY C 337 " - " ILE B 336 " " ASP C 338 " - " GLY B 337 " " TYR C 339 " - " ASP B 338 " " TYR C 340 " - " TYR B 339 " " ALA C 341 " - " TYR B 340 " " CYS C 342 " - " ALA B 341 " " ALA C 343 " - " CYS B 342 " " ARG C 344 " - " ALA B 343 " " LEU C 345 " - " ARG B 344 " " ALA C 346 " - " LEU B 345 " " GLY C 347 " - " ALA B 346 " " ALA C 348 " - " GLY B 347 " " PRO C 349 " - " ALA B 348 " " PRO C 350 " - " PRO B 349 " " PRO C 351 " - " PRO B 350 " " PRO C 352 " - " PRO B 351 " " VAL C 353 " - " PRO B 352 " " HIS C 354 " - " VAL B 353 " " ALA C 355 " - " HIS B 354 " " ILE C 356 " - " ALA B 355 " " ASN C 357 " - " ILE B 356 " " ARG C 358 " - " ASN B 357 " " GLY C 359 " - " ARG B 358 " " ILE C 360 " - " GLY B 359 " " PHE C 361 " - " ILE B 360 " " THR C 362 " - " PHE B 361 " " GLU C 363 " - " THR B 362 " " GLY C 364 " - " GLU B 363 " " ILE C 365 " - " GLY B 364 " " CYS C 366 " - " ILE B 365 " " ILE C 368 " - " CYS B 367 " " ILE C 369 " - " ILE B 368 " " ALA C 370 " - " ILE B 369 " " GLY C 371 " - " ALA B 370 " " LEU C 372 " - " GLY B 371 " " LEU C 373 " - " LEU B 372 " " GLY C 374 " - " LEU B 373 " " THR C 375 " - " GLY B 374 " " GLY C 376 " - " THR B 375 " " ASN C 377 " - " GLY B 376 " " GLY C 378 " - " ASN B 377 " " SER C 379 " - " GLY B 378 " " THR C 380 " - " SER B 379 " " SER C 381 " - " THR B 380 " " SER C 382 " - " SER B 381 " " SER C 383 " - " SER B 382 " " PRO C 384 " - " SER B 383 " " ASN C 385 " - " PRO B 384 " " ILE C 386 " - " ASN B 385 " " GLY C 387 " - " ILE B 386 " " VAL C 388 " - " GLY B 387 " " LEU C 389 " - " VAL B 388 " " GLY C 390 " - " LEU B 389 " " ILE C 391 " - " GLY B 390 " " THR C 392 " - " ILE B 391 " " LYS C 393 " - " THR B 392 " " VAL C 394 " - " LYS B 393 " " GLY C 395 " - " VAL B 394 " " SER C 396 " - " GLY B 395 " " ARG C 397 " - " SER B 396 " " ARG C 398 " - " ARG B 397 " " VAL C 399 " - " ARG B 398 " " VAL C 400 " - " VAL B 399 " " GLN C 401 " - " VAL B 400 " " TYR C 402 " - " GLN B 401 " " GLY C 403 " - " TYR B 402 " " ALA C 404 " - " GLY B 403 " " ALA C 405 " - " ALA B 404 " " ILE C 406 " - " ALA B 405 " " MET C 407 " - " ILE B 406 " " LEU C 408 " - " MET B 407 " " VAL C 409 " - " LEU B 408 " " LEU C 410 " - " VAL B 409 " " GLY C 411 " - " LEU B 410 " " THR C 412 " - " GLY B 411 " " ILE C 413 " - " THR B 412 " " GLY C 414 " - " ILE B 413 " " LYS C 415 " - " GLY B 414 " " PHE C 416 " - " LYS B 415 " " THR C 417 " - " PHE B 416 " " ALA C 418 " - " THR B 417 " " LEU C 419 " - " ALA B 418 " " PHE C 420 " - " LEU B 419 " " ALA C 421 " - " PHE B 420 " " SER C 422 " - " ALA B 421 " " LEU C 423 " - " SER B 422 " " PRO C 424 " - " LEU B 423 " " ASP C 425 " - " PRO B 424 " " PRO C 426 " - " ASP B 425 " " ILE C 427 " - " PRO B 426 " " LEU C 428 " - " ILE B 427 " " GLY C 429 " - " LEU B 428 " " GLY C 430 " - " GLY B 429 " " MET C 431 " - " GLY B 430 " " PHE C 432 " - " MET B 431 " " CYS C 433 " - " PHE B 432 " " THR C 434 " - " CYS B 433 " " LEU C 435 " - " THR B 434 " " PHE C 436 " - " LEU B 435 " " GLY C 437 " - " PHE B 436 " " MET C 438 " - " GLY B 437 " " ILE C 439 " - " MET B 438 " " THR C 440 " - " ILE B 439 " " ALA C 441 " - " THR B 440 " " VAL C 442 " - " ALA B 441 " " GLY C 443 " - " VAL B 442 " " LEU C 444 " - " GLY B 443 " " SER C 445 " - " LEU B 444 " " ASN C 446 " - " SER B 445 " " LEU C 447 " - " ASN B 446 " " GLN C 448 " - " LEU B 447 " " PHE C 449 " - " GLN B 448 " " VAL C 450 " - " PHE B 449 " " ASP C 451 " - " VAL B 450 " " MET C 452 " - " ASP B 451 " " ASN C 453 " - " MET B 452 " " SER C 454 " - " ASN B 453 " " SER C 455 " - " SER B 454 " " ARG C 456 " - " SER B 455 " " ASN C 457 " - " ARG B 456 " " LEU C 458 " - " ASN B 457 " " PHE C 459 " - " LEU B 458 " " VAL C 460 " - " PHE B 459 " " LEU C 461 " - " VAL B 460 " " GLY C 462 " - " LEU B 461 " " PHE C 463 " - " GLY B 462 " " SER C 464 " - " PHE B 463 " " MET C 465 " - " SER B 464 " " PHE C 466 " - " MET B 465 " " PHE C 467 " - " PHE B 466 " " GLY C 468 " - " PHE B 467 " " LEU C 469 " - " GLY B 468 " " THR C 470 " - " LEU B 469 " " LEU C 471 " - " THR B 470 " " PRO C 472 " - " LEU B 471 " " ASN C 473 " - " PRO B 472 " " TYR C 474 " - " ASN B 473 " " LEU C 475 " - " TYR B 474 " " GLU C 476 " - " LEU B 475 " " SER C 477 " - " GLU B 476 " " ASN C 478 " - " SER B 477 " " PRO C 479 " - " ASN B 478 " " GLY C 480 " - " PRO B 479 " " ALA C 481 " - " GLY B 480 " " ASP C 490 " - " VAL B 489 " " GLN C 491 " - " ASP B 490 " " ILE C 492 " - " GLN B 491 " " LEU C 493 " - " ILE B 492 " " ILE C 494 " - " LEU B 493 " " VAL C 495 " - " ILE B 494 " " LEU C 496 " - " VAL B 495 " " LEU C 497 " - " LEU B 496 " " THR C 498 " - " LEU B 497 " " THR C 499 " - " THR B 498 " " GLU C 500 " - " THR B 499 " " MET C 501 " - " GLU B 500 " " PHE C 502 " - " MET B 501 " " VAL C 503 " - " PHE B 502 " " GLY C 504 " - " VAL B 503 " " GLY C 505 " - " GLY B 504 " " CYS C 506 " - " GLY B 505 " " LEU C 507 " - " CYS B 506 " " ALA C 508 " - " LEU B 507 " " PHE C 509 " - " ALA B 508 " " ILE C 510 " - " PHE B 509 " " LEU C 511 " - " ILE B 510 " " ASP C 512 " - " LEU B 511 " " ASN C 513 " - " ASP B 512 " " THR C 514 " - " ASN B 513 " " VAL C 515 " - " THR B 514 " " PRO C 516 " - " VAL B 515 " " GLY C 517 " - " PRO B 516 " " SER C 518 " - " GLY B 517 " " PRO C 519 " - " SER B 518 " " GLU C 520 " - " PRO B 519 " " GLU C 521 " - " GLU B 520 " " ARG C 522 " - " GLU B 521 " " GLY C 523 " - " ARG B 522 " " LEU C 524 " - " GLY B 523 " " ILE C 525 " - " LEU B 524 " " GLN C 526 " - " ILE B 525 " " TRP C 527 " - " GLN B 526 " " LYS C 528 " - " TRP B 527 " " ALA C 529 " - " LYS B 528 " " GLY C 530 " - " ALA B 529 " " SER C 540 " - " SER B 539 " " LEU C 541 " - " SER B 540 " " LYS C 542 " - " LEU B 541 " " SER C 543 " - " LYS B 542 " " TYR C 544 " - " SER B 543 " " ASP C 545 " - " TYR B 544 " " PHE C 546 " - " ASP B 545 " " PRO C 547 " - " PHE B 546 " " ILE C 548 " - " PRO B 547 " " GLY C 549 " - " ILE B 548 " " MET C 550 " - " GLY B 549 " " GLY C 551 " - " MET B 550 " " ILE C 552 " - " GLY B 551 " " VAL C 553 " - " ILE B 552 " " LYS C 554 " - " VAL B 553 " " ARG C 555 " - " LYS B 554 " " ILE C 556 " - " ARG B 555 " " THR C 557 " - " ILE B 556 " " PHE C 558 " - " THR B 557 " " LEU C 559 " - " PHE B 558 " " LYS C 560 " - " LEU B 559 " " TYR C 561 " - " LYS B 560 " " ILE C 562 " - " TYR B 561 " " PRO C 563 " - " ILE B 562 " " ILE C 564 " - " PRO B 563 " " CYS C 565 " - " ILE B 564 " " PRO C 566 " - " CYS B 565 " " VAL C 567 " - " PRO B 566 " " PHE C 568 " - " VAL B 567 " " LYS C 569 " - " PHE B 568 " " GLY C 570 " - " LYS B 569 " " PHE C 571 " - " GLY B 570 " " MET D 31 " - " ASP A 30 " " LEU D 32 " - " MET A 31 " " TYR D 33 " - " LEU A 32 " " LYS D 34 " - " TYR A 33 " " ILE D 35 " - " LYS A 34 " " GLU D 36 " - " ILE A 35 " " ASP D 37 " - " GLU A 36 " " VAL D 38 " - " ASP A 37 " " PRO D 39 " - " VAL A 38 " " PRO D 40 " - " PRO A 39 " " TRP D 41 " - " PRO A 40 " " TYR D 42 " - " TRP A 41 " " LEU D 43 " - " TYR A 42 " " CYS D 44 " - " LEU A 43 " " ILE D 45 " - " CYS A 44 " " LEU D 46 " - " ILE A 45 " " LEU D 47 " - " LEU A 46 " " GLY D 48 " - " LEU A 47 " " PHE D 49 " - " GLY A 48 " " GLN D 50 " - " PHE A 49 " " HIS D 51 " - " GLN A 50 " " TYR D 52 " - " HIS A 51 " " LEU D 53 " - " TYR A 52 " " THR D 54 " - " LEU A 53 " " CYS D 55 " - " THR A 54 " " PHE D 56 " - " CYS A 55 " " SER D 57 " - " PHE A 56 " " GLY D 58 " - " SER A 57 " " THR D 59 " - " GLY A 58 " " ILE D 60 " - " THR A 59 " " ALA D 61 " - " ILE A 60 " " VAL D 62 " - " ALA A 61 " " PRO D 63 " - " VAL A 62 " " PHE D 64 " - " PRO A 63 " " LEU D 65 " - " PHE A 64 " " LEU D 66 " - " LEU A 65 " " ALA D 67 " - " LEU A 66 " " GLU D 68 " - " ALA A 67 " " ALA D 69 " - " GLU A 68 " " LEU D 70 " - " ALA A 69 " " CYS D 71 " - " LEU A 70 " " VAL D 72 " - " CYS A 71 " " GLY D 73 " - " VAL A 72 " " HIS D 74 " - " GLY A 73 " " ASP D 75 " - " HIS A 74 " " GLN D 76 " - " ASP A 75 " " HIS D 77 " - " GLN A 76 " " MET D 78 " - " HIS A 77 " " VAL D 79 " - " MET A 78 " " SER D 80 " - " VAL A 79 " " GLN D 81 " - " SER A 80 " " LEU D 82 " - " GLN A 81 " " ILE D 83 " - " LEU A 82 " " GLY D 84 " - " ILE A 83 " " THR D 85 " - " GLY A 84 " " ILE D 86 " - " THR A 85 " " PHE D 87 " - " ILE A 86 " " THR D 88 " - " PHE A 87 " " CYS D 89 " - " THR A 88 " " VAL D 90 " - " CYS A 89 " " GLY D 91 " - " VAL A 90 " " ILE D 92 " - " GLY A 91 " " THR D 93 " - " ILE A 92 " " THR D 94 " - " THR A 93 " " LEU D 95 " - " THR A 94 " " ILE D 96 " - " LEU A 95 " " GLN D 97 " - " ILE A 96 " " THR D 98 " - " GLN A 97 " " THR D 99 " - " THR A 98 " " VAL D 100 " - " THR A 99 " " GLY D 101 " - " VAL A 100 " " ILE D 102 " - " GLY A 101 " " ARG D 103 " - " ILE A 102 " " LEU D 104 " - " ARG A 103 " " PRO D 105 " - " LEU A 104 " " LEU D 106 " - " PRO A 105 " " PHE D 107 " - " LEU A 106 " " GLN D 108 " - " PHE A 107 " " ALA D 109 " - " GLN A 108 " " SER D 110 " - " ALA A 109 " " ALA D 111 " - " SER A 110 " " PHE D 112 " - " ALA A 111 " " ALA D 113 " - " PHE A 112 " " PHE D 114 " - " ALA A 113 " " LEU D 115 " - " PHE A 114 " " VAL D 116 " - " LEU A 115 " " PRO D 117 " - " VAL A 116 " " ALA D 118 " - " PRO A 117 " " LYS D 119 " - " ALA A 118 " " ALA D 120 " - " LYS A 119 " " ILE D 121 " - " ALA A 120 " " LEU D 122 " - " ILE A 121 " " ALA D 123 " - " LEU A 122 " " LEU D 124 " - " ALA A 123 " " GLU D 125 " - " LEU A 124 " " ARG D 126 " - " GLU A 125 " " TRP D 127 " - " ARG A 126 " " LYS D 128 " - " TRP A 127 " " CYS D 129 " - " LYS A 128 " " PRO D 130 " - " CYS A 129 " " PRO D 131 " - " PRO A 130 " " GLU D 132 " - " PRO A 131 " " GLU D 133 " - " GLU A 132 " " GLU D 134 " - " GLU A 133 " " ILE D 135 " - " GLU A 134 " " TYR D 136 " - " ILE A 135 " " GLY D 137 " - " TYR A 136 " " ASN D 138 " - " GLY A 137 " " TRP D 139 " - " ASN A 138 " " SER D 140 " - " TRP A 139 " " LEU D 141 " - " SER A 140 " " PRO D 142 " - " LEU A 141 " " LEU D 143 " - " PRO A 142 " " ASN D 144 " - " LEU A 143 " " THR D 145 " - " ASN A 144 " " SER D 146 " - " THR A 145 " " HIS D 147 " - " SER A 146 " " ILE D 148 " - " HIS A 147 " " TRP D 149 " - " ILE A 148 " " HIS D 150 " - " TRP A 149 " " PRO D 151 " - " HIS A 150 " " ARG D 152 " - " PRO A 151 " " ILE D 153 " - " ARG A 152 " " ARG D 154 " - " ILE A 153 " " GLU D 155 " - " ARG A 154 " " VAL D 156 " - " GLU A 155 " " GLN D 157 " - " VAL A 156 " " GLY D 158 " - " GLN A 157 " " ALA D 159 " - " GLY A 158 " " ILE D 160 " - " ALA A 159 " " MET D 161 " - " ILE A 160 " " VAL D 162 " - " MET A 161 " " SER D 163 " - " VAL A 162 " " SER D 164 " - " SER A 163 " " VAL D 165 " - " SER A 164 " " VAL D 166 " - " VAL A 165 " " GLU D 167 " - " VAL A 166 " " VAL D 168 " - " GLU A 167 " " VAL D 169 " - " VAL A 168 " " ILE D 170 " - " VAL A 169 " " GLY D 171 " - " ILE A 170 " " LEU D 172 " - " GLY A 171 " " LEU D 173 " - " LEU A 172 " " GLY D 174 " - " LEU A 173 " " LEU D 175 " - " GLY A 174 " " PRO D 176 " - " LEU A 175 " " GLY D 177 " - " PRO A 176 " " ALA D 178 " - " GLY A 177 " " LEU D 179 " - " ALA A 178 " " LEU D 180 " - " LEU A 179 " " ASN D 181 " - " LEU A 180 " " TYR D 182 " - " ASN A 181 " " ILE D 183 " - " TYR A 182 " " GLY D 184 " - " ILE A 183 " " PRO D 185 " - " GLY A 184 " " LEU D 186 " - " PRO A 185 " " THR D 187 " - " LEU A 186 " " VAL D 188 " - " THR A 187 " " THR D 189 " - " VAL A 188 " " PRO D 190 " - " THR A 189 " " THR D 191 " - " PRO A 190 " " VAL D 192 " - " THR A 191 " " SER D 193 " - " VAL A 192 " " LEU D 194 " - " SER A 193 " " ILE D 195 " - " LEU A 194 " " GLY D 196 " - " ILE A 195 " " LEU D 197 " - " GLY A 196 " " SER D 198 " - " LEU A 197 " " VAL D 199 " - " SER A 198 " " PHE D 200 " - " VAL A 199 " " GLN D 201 " - " PHE A 200 " " ALA D 202 " - " GLN A 201 " " ALA D 203 " - " ALA A 202 " " GLY D 204 " - " ALA A 203 " " ASP D 205 " - " GLY A 204 " " ARG D 206 " - " ASP A 205 " " ALA D 207 " - " ARG A 206 " " GLY D 208 " - " ALA A 207 " " SER D 209 " - " GLY A 208 " " HIS D 210 " - " SER A 209 " " TRP D 211 " - " HIS A 210 " " GLY D 212 " - " TRP A 211 " " ILE D 213 " - " GLY A 212 " " SER D 214 " - " ILE A 213 " " ALA D 215 " - " SER A 214 " " CYS D 216 " - " ALA A 215 " " SER D 217 " - " CYS A 216 " " ILE D 218 " - " SER A 217 " " LEU D 219 " - " ILE A 218 " " LEU D 220 " - " LEU A 219 " " ILE D 221 " - " LEU A 220 " " ILE D 222 " - " ILE A 221 " " LEU D 223 " - " ILE A 222 " " PHE D 224 " - " LEU A 223 " " SER D 225 " - " PHE A 224 " " GLN D 226 " - " SER A 225 " " TYR D 227 " - " GLN A 226 " " LEU D 228 " - " TYR A 227 " " ARG D 229 " - " LEU A 228 " " ASN D 230 " - " ARG A 229 " " LEU D 231 " - " ASN A 230 " " THR D 232 " - " LEU A 231 " " PHE D 233 " - " THR A 232 " " LEU D 234 " - " PHE A 233 " " GLN D 250 " - " ILE A 249 " " ILE D 251 " - " GLN A 250 " " PHE D 252 " - " ILE A 251 " " LYS D 253 " - " PHE A 252 " " MET D 254 " - " LYS A 253 " " PHE D 255 " - " MET A 254 " " PRO D 256 " - " PHE A 255 " " ILE D 257 " - " PRO A 256 " " MET D 258 " - " ILE A 257 " " LEU D 259 " - " MET A 258 " " ALA D 260 " - " LEU A 259 " " ILE D 261 " - " ALA A 260 " " MET D 262 " - " ILE A 261 " " THR D 263 " - " MET A 262 " " VAL D 264 " - " THR A 263 " " TRP D 265 " - " VAL A 264 " " LEU D 266 " - " TRP A 265 " " LEU D 267 " - " LEU A 266 " " CYS D 268 " - " LEU A 267 " " TYR D 269 " - " CYS A 268 " " VAL D 270 " - " TYR A 269 " " LEU D 271 " - " VAL A 270 " " THR D 272 " - " LEU A 271 " " LEU D 273 " - " THR A 272 " " THR D 274 " - " LEU A 273 " " ASP D 275 " - " THR A 274 " " VAL D 276 " - " ASP A 275 " " LEU D 277 " - " VAL A 276 " " PRO D 278 " - " LEU A 277 " " THR D 279 " - " PRO A 278 " " ASP D 280 " - " THR A 279 " " PRO D 281 " - " ASP A 280 " " LYS D 282 " - " PRO A 281 " " ALA D 283 " - " LYS A 282 " " TYR D 284 " - " ALA A 283 " " GLY D 285 " - " TYR A 284 " " PHE D 286 " - " GLY A 285 " " GLN D 287 " - " PHE A 286 " " ALA D 288 " - " GLN A 287 " " ARG D 289 " - " ALA A 288 " " THR D 290 " - " ARG A 289 " " ASP D 291 " - " THR A 290 " " ALA D 292 " - " ASP A 291 " " ARG D 293 " - " ALA A 292 " " GLY D 294 " - " ARG A 293 " " ASP D 295 " - " GLY A 294 " " ILE D 296 " - " ASP A 295 " " MET D 297 " - " ILE A 296 " " ALA D 298 " - " MET A 297 " " ILE D 299 " - " ALA A 298 " " ALA D 300 " - " ILE A 299 " " PRO D 301 " - " ALA A 300 " " TRP D 302 " - " PRO A 301 " " ILE D 303 " - " TRP A 302 " " ARG D 304 " - " ILE A 303 " " ILE D 305 " - " ARG A 304 " " PRO D 306 " - " ILE A 305 " " TYR D 307 " - " PRO A 306 " " PRO D 308 " - " TYR A 307 " " CYS D 309 " - " PRO A 308 " " GLN D 310 " - " CYS A 309 " " TRP D 311 " - " GLN A 310 " " GLY D 312 " - " TRP A 311 " " LEU D 313 " - " GLY A 312 " " PRO D 314 " - " LEU A 313 " " THR D 315 " - " PRO A 314 " " VAL D 316 " - " THR A 315 " " THR D 317 " - " VAL A 316 " " ALA D 318 " - " THR A 317 " " ALA D 319 " - " ALA A 318 " " ALA D 320 " - " ALA A 319 " " VAL D 321 " - " ALA A 320 " " LEU D 322 " - " VAL A 321 " " GLY D 323 " - " LEU A 322 " " MET D 324 " - " GLY A 323 " " PHE D 325 " - " MET A 324 " " SER D 326 " - " PHE A 325 " " ALA D 327 " - " SER A 326 " " THR D 328 " - " ALA A 327 " " LEU D 329 " - " THR A 328 " " ALA D 330 " - " LEU A 329 " " GLY D 331 " - " ALA A 330 " " ILE D 332 " - " GLY A 331 " " ILE D 333 " - " ILE A 332 " " GLU D 334 " - " ILE A 333 " " SER D 335 " - " GLU A 334 " " ILE D 336 " - " SER A 335 " " GLY D 337 " - " ILE A 336 " " ASP D 338 " - " GLY A 337 " " TYR D 339 " - " ASP A 338 " " TYR D 340 " - " TYR A 339 " " ALA D 341 " - " TYR A 340 " " CYS D 342 " - " ALA A 341 " " ALA D 343 " - " CYS A 342 " " ARG D 344 " - " ALA A 343 " " LEU D 345 " - " ARG A 344 " " ALA D 346 " - " LEU A 345 " " GLY D 347 " - " ALA A 346 " " ALA D 348 " - " GLY A 347 " " PRO D 349 " - " ALA A 348 " " PRO D 350 " - " PRO A 349 " " PRO D 351 " - " PRO A 350 " " PRO D 352 " - " PRO A 351 " " VAL D 353 " - " PRO A 352 " " HIS D 354 " - " VAL A 353 " " ALA D 355 " - " HIS A 354 " " ILE D 356 " - " ALA A 355 " " ASN D 357 " - " ILE A 356 " " ARG D 358 " - " ASN A 357 " " GLY D 359 " - " ARG A 358 " " ILE D 360 " - " GLY A 359 " " PHE D 361 " - " ILE A 360 " " THR D 362 " - " PHE A 361 " " GLU D 363 " - " THR A 362 " " GLY D 364 " - " GLU A 363 " " ILE D 365 " - " GLY A 364 " " CYS D 366 " - " ILE A 365 " " ILE D 368 " - " CYS A 367 " " ILE D 369 " - " ILE A 368 " " ALA D 370 " - " ILE A 369 " " GLY D 371 " - " ALA A 370 " " LEU D 372 " - " GLY A 371 " " LEU D 373 " - " LEU A 372 " " GLY D 374 " - " LEU A 373 " " THR D 375 " - " GLY A 374 " " GLY D 376 " - " THR A 375 " " ASN D 377 " - " GLY A 376 " " GLY D 378 " - " ASN A 377 " " SER D 379 " - " GLY A 378 " " THR D 380 " - " SER A 379 " " SER D 381 " - " THR A 380 " " SER D 382 " - " SER A 381 " " SER D 383 " - " SER A 382 " " PRO D 384 " - " SER A 383 " " ASN D 385 " - " PRO A 384 " " ILE D 386 " - " ASN A 385 " " GLY D 387 " - " ILE A 386 " " VAL D 388 " - " GLY A 387 " " LEU D 389 " - " VAL A 388 " " GLY D 390 " - " LEU A 389 " " ILE D 391 " - " GLY A 390 " " THR D 392 " - " ILE A 391 " " LYS D 393 " - " THR A 392 " " VAL D 394 " - " LYS A 393 " " GLY D 395 " - " VAL A 394 " " SER D 396 " - " GLY A 395 " " ARG D 397 " - " SER A 396 " " ARG D 398 " - " ARG A 397 " " VAL D 399 " - " ARG A 398 " " VAL D 400 " - " VAL A 399 " " GLN D 401 " - " VAL A 400 " " TYR D 402 " - " GLN A 401 " " GLY D 403 " - " TYR A 402 " " ALA D 404 " - " GLY A 403 " " ALA D 405 " - " ALA A 404 " " ILE D 406 " - " ALA A 405 " " MET D 407 " - " ILE A 406 " " LEU D 408 " - " MET A 407 " " VAL D 409 " - " LEU A 408 " " LEU D 410 " - " VAL A 409 " " GLY D 411 " - " LEU A 410 " " THR D 412 " - " GLY A 411 " " ILE D 413 " - " THR A 412 " " GLY D 414 " - " ILE A 413 " " LYS D 415 " - " GLY A 414 " " PHE D 416 " - " LYS A 415 " " THR D 417 " - " PHE A 416 " " ALA D 418 " - " THR A 417 " " LEU D 419 " - " ALA A 418 " " PHE D 420 " - " LEU A 419 " " ALA D 421 " - " PHE A 420 " " SER D 422 " - " ALA A 421 " " LEU D 423 " - " SER A 422 " " PRO D 424 " - " LEU A 423 " " ASP D 425 " - " PRO A 424 " " PRO D 426 " - " ASP A 425 " " ILE D 427 " - " PRO A 426 " " LEU D 428 " - " ILE A 427 " " GLY D 429 " - " LEU A 428 " " GLY D 430 " - " GLY A 429 " " MET D 431 " - " GLY A 430 " " PHE D 432 " - " MET A 431 " " CYS D 433 " - " PHE A 432 " " THR D 434 " - " CYS A 433 " " LEU D 435 " - " THR A 434 " " PHE D 436 " - " LEU A 435 " " GLY D 437 " - " PHE A 436 " " MET D 438 " - " GLY A 437 " " ILE D 439 " - " MET A 438 " " THR D 440 " - " ILE A 439 " " ALA D 441 " - " THR A 440 " " VAL D 442 " - " ALA A 441 " " GLY D 443 " - " VAL A 442 " " LEU D 444 " - " GLY A 443 " " SER D 445 " - " LEU A 444 " " ASN D 446 " - " SER A 445 " " LEU D 447 " - " ASN A 446 " " GLN D 448 " - " LEU A 447 " " PHE D 449 " - " GLN A 448 " " VAL D 450 " - " PHE A 449 " " ASP D 451 " - " VAL A 450 " " MET D 452 " - " ASP A 451 " " ASN D 453 " - " MET A 452 " " SER D 454 " - " ASN A 453 " " SER D 455 " - " SER A 454 " " ARG D 456 " - " SER A 455 " " ASN D 457 " - " ARG A 456 " " LEU D 458 " - " ASN A 457 " " PHE D 459 " - " LEU A 458 " " VAL D 460 " - " PHE A 459 " " LEU D 461 " - " VAL A 460 " " GLY D 462 " - " LEU A 461 " " PHE D 463 " - " GLY A 462 " " SER D 464 " - " PHE A 463 " " MET D 465 " - " SER A 464 " " PHE D 466 " - " MET A 465 " " PHE D 467 " - " PHE A 466 " " GLY D 468 " - " PHE A 467 " " LEU D 469 " - " GLY A 468 " " THR D 470 " - " LEU A 469 " " LEU D 471 " - " THR A 470 " " PRO D 472 " - " LEU A 471 " " ASN D 473 " - " PRO A 472 " " TYR D 474 " - " ASN A 473 " " LEU D 475 " - " TYR A 474 " " GLU D 476 " - " LEU A 475 " " SER D 477 " - " GLU A 476 " " ASN D 478 " - " SER A 477 " " PRO D 479 " - " ASN A 478 " " GLY D 480 " - " PRO A 479 " " ALA D 481 " - " GLY A 480 " " ASP D 490 " - " VAL A 489 " " GLN D 491 " - " ASP A 490 " " ILE D 492 " - " GLN A 491 " " LEU D 493 " - " ILE A 492 " " ILE D 494 " - " LEU A 493 " " VAL D 495 " - " ILE A 494 " " LEU D 496 " - " VAL A 495 " " LEU D 497 " - " LEU A 496 " " THR D 498 " - " LEU A 497 " " THR D 499 " - " THR A 498 " " GLU D 500 " - " THR A 499 " " MET D 501 " - " GLU A 500 " " PHE D 502 " - " MET A 501 " " VAL D 503 " - " PHE A 502 " " GLY D 504 " - " VAL A 503 " " GLY D 505 " - " GLY A 504 " " CYS D 506 " - " GLY A 505 " " LEU D 507 " - " CYS A 506 " " ALA D 508 " - " LEU A 507 " " PHE D 509 " - " ALA A 508 " " ILE D 510 " - " PHE A 509 " " LEU D 511 " - " ILE A 510 " " ASP D 512 " - " LEU A 511 " " ASN D 513 " - " ASP A 512 " " THR D 514 " - " ASN A 513 " " VAL D 515 " - " THR A 514 " " PRO D 516 " - " VAL A 515 " " GLY D 517 " - " PRO A 516 " " SER D 518 " - " GLY A 517 " " PRO D 519 " - " SER A 518 " " GLU D 520 " - " PRO A 519 " " GLU D 521 " - " GLU A 520 " " ARG D 522 " - " GLU A 521 " " GLY D 523 " - " ARG A 522 " " LEU D 524 " - " GLY A 523 " " ILE D 525 " - " LEU A 524 " " GLN D 526 " - " ILE A 525 " " TRP D 527 " - " GLN A 526 " " LYS D 528 " - " TRP A 527 " " ALA D 529 " - " LYS A 528 " " GLY D 530 " - " ALA A 529 " " SER D 540 " - " SER A 539 " " LEU D 541 " - " SER A 540 " " LYS D 542 " - " LEU A 541 " " SER D 543 " - " LYS A 542 " " TYR D 544 " - " SER A 543 " " ASP D 545 " - " TYR A 544 " " PHE D 546 " - " ASP A 545 " " PRO D 547 " - " PHE A 546 " " ILE D 548 " - " PRO A 547 " " GLY D 549 " - " ILE A 548 " " MET D 550 " - " GLY A 549 " " GLY D 551 " - " MET A 550 " " ILE D 552 " - " GLY A 551 " " VAL D 553 " - " ILE A 552 " " LYS D 554 " - " VAL A 553 " " ARG D 555 " - " LYS A 554 " " ILE D 556 " - " ARG A 555 " " THR D 557 " - " ILE A 556 " " PHE D 558 " - " THR A 557 " " LEU D 559 " - " PHE A 558 " " LYS D 560 " - " LEU A 559 " " TYR D 561 " - " LYS A 560 " " ILE D 562 " - " TYR A 561 " " PRO D 563 " - " ILE A 562 " " ILE D 564 " - " PRO A 563 " " CYS D 565 " - " ILE A 564 " " PRO D 566 " - " CYS A 565 " " VAL D 567 " - " PRO A 566 " " PHE D 568 " - " VAL A 567 " " LYS D 569 " - " PHE A 568 " " GLY D 570 " - " LYS A 569 " " PHE D 571 " - " GLY A 570 " Number of additional bonds: simple=15, symmetry=0 Coordination: Other bonds: Time building additional restraints: 5.96 Conformation dependent library (CDL) restraints added in 671.1 milliseconds 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 3704 Finding SS restraints... Secondary structure from input PDB file: 112 helices and 0 sheets defined 75.4% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.34 Creating SS restraints... Processing helix chain 'A' and resid 40 through 60 removed outlier: 4.345A pdb=" N GLY A 58 " --> pdb=" O THR A 54 " (cutoff:3.500A) Processing helix chain 'A' and resid 60 through 70 removed outlier: 3.676A pdb=" N PHE A 64 " --> pdb=" O ILE A 60 " (cutoff:3.500A) Processing helix chain 'A' and resid 75 through 101 removed outlier: 3.677A pdb=" N THR A 99 " --> pdb=" O LEU A 95 " (cutoff:3.500A) Processing helix chain 'A' and resid 111 through 124 removed outlier: 3.752A pdb=" N LEU A 115 " --> pdb=" O ALA A 111 " (cutoff:3.500A) Proline residue: A 117 - end of helix removed outlier: 3.516A pdb=" N LEU A 124 " --> pdb=" O ALA A 120 " (cutoff:3.500A) Processing helix chain 'A' and resid 125 through 128 Processing helix chain 'A' and resid 131 through 136 Processing helix chain 'A' and resid 145 through 174 Proline residue: A 151 - end of helix removed outlier: 3.591A pdb=" N VAL A 156 " --> pdb=" O ARG A 152 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU A 167 " --> pdb=" O SER A 163 " (cutoff:3.500A) Processing helix chain 'A' and resid 174 through 179 Processing helix chain 'A' and resid 184 through 206 Proline residue: A 190 - end of helix removed outlier: 3.524A pdb=" N ARG A 206 " --> pdb=" O ALA A 202 " (cutoff:3.500A) Processing helix chain 'A' and resid 210 through 231 removed outlier: 3.508A pdb=" N ASN A 230 " --> pdb=" O GLN A 226 " (cutoff:3.500A) Processing helix chain 'A' and resid 250 through 254 removed outlier: 3.717A pdb=" N LYS A 253 " --> pdb=" O GLN A 250 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N MET A 254 " --> pdb=" O ILE A 251 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 250 through 254' Processing helix chain 'A' and resid 255 through 274 removed outlier: 3.991A pdb=" N LEU A 259 " --> pdb=" O PHE A 255 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU A 266 " --> pdb=" O MET A 262 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N CYS A 268 " --> pdb=" O VAL A 264 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N TYR A 269 " --> pdb=" O TRP A 265 " (cutoff:3.500A) Processing helix chain 'A' and resid 295 through 300 removed outlier: 4.346A pdb=" N ILE A 299 " --> pdb=" O ASP A 295 " (cutoff:3.500A) Processing helix chain 'A' and resid 317 through 347 removed outlier: 3.675A pdb=" N ALA A 327 " --> pdb=" O GLY A 323 " (cutoff:3.500A) Processing helix chain 'A' and resid 352 through 374 Processing helix chain 'A' and resid 383 through 393 Processing helix chain 'A' and resid 396 through 411 removed outlier: 3.622A pdb=" N VAL A 400 " --> pdb=" O SER A 396 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL A 409 " --> pdb=" O ALA A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 413 through 422 removed outlier: 3.506A pdb=" N THR A 417 " --> pdb=" O ILE A 413 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU A 419 " --> pdb=" O LYS A 415 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N PHE A 420 " --> pdb=" O PHE A 416 " (cutoff:3.500A) Processing helix chain 'A' and resid 424 through 426 No H-bonds generated for 'chain 'A' and resid 424 through 426' Processing helix chain 'A' and resid 427 through 445 removed outlier: 3.959A pdb=" N MET A 431 " --> pdb=" O ILE A 427 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL A 442 " --> pdb=" O MET A 438 " (cutoff:3.500A) Processing helix chain 'A' and resid 446 through 449 Processing helix chain 'A' and resid 454 through 478 Proline residue: A 472 - end of helix Processing helix chain 'A' and resid 491 through 497 removed outlier: 3.714A pdb=" N VAL A 495 " --> pdb=" O GLN A 491 " (cutoff:3.500A) Processing helix chain 'A' and resid 499 through 515 Processing helix chain 'A' and resid 518 through 523 Processing helix chain 'A' and resid 523 through 528 removed outlier: 3.748A pdb=" N LYS A 528 " --> pdb=" O LEU A 524 " (cutoff:3.500A) Processing helix chain 'A' and resid 540 through 545 Processing helix chain 'A' and resid 549 through 556 Processing helix chain 'B' and resid 40 through 60 removed outlier: 4.345A pdb=" N GLY B 58 " --> pdb=" O THR B 54 " (cutoff:3.500A) Processing helix chain 'B' and resid 60 through 70 removed outlier: 3.676A pdb=" N PHE B 64 " --> pdb=" O ILE B 60 " (cutoff:3.500A) Processing helix chain 'B' and resid 75 through 101 removed outlier: 3.677A pdb=" N THR B 99 " --> pdb=" O LEU B 95 " (cutoff:3.500A) Processing helix chain 'B' and resid 111 through 124 removed outlier: 3.752A pdb=" N LEU B 115 " --> pdb=" O ALA B 111 " (cutoff:3.500A) Proline residue: B 117 - end of helix removed outlier: 3.516A pdb=" N LEU B 124 " --> pdb=" O ALA B 120 " (cutoff:3.500A) Processing helix chain 'B' and resid 125 through 128 Processing helix chain 'B' and resid 131 through 136 Processing helix chain 'B' and resid 145 through 174 Proline residue: B 151 - end of helix removed outlier: 3.591A pdb=" N VAL B 156 " --> pdb=" O ARG B 152 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU B 167 " --> pdb=" O SER B 163 " (cutoff:3.500A) Processing helix chain 'B' and resid 174 through 179 Processing helix chain 'B' and resid 184 through 206 Proline residue: B 190 - end of helix removed outlier: 3.524A pdb=" N ARG B 206 " --> pdb=" O ALA B 202 " (cutoff:3.500A) Processing helix chain 'B' and resid 210 through 231 removed outlier: 3.508A pdb=" N ASN B 230 " --> pdb=" O GLN B 226 " (cutoff:3.500A) Processing helix chain 'B' and resid 250 through 254 removed outlier: 3.717A pdb=" N LYS B 253 " --> pdb=" O GLN B 250 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N MET B 254 " --> pdb=" O ILE B 251 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 250 through 254' Processing helix chain 'B' and resid 255 through 274 removed outlier: 3.991A pdb=" N LEU B 259 " --> pdb=" O PHE B 255 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU B 266 " --> pdb=" O MET B 262 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N CYS B 268 " --> pdb=" O VAL B 264 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N TYR B 269 " --> pdb=" O TRP B 265 " (cutoff:3.500A) Processing helix chain 'B' and resid 295 through 300 removed outlier: 4.346A pdb=" N ILE B 299 " --> pdb=" O ASP B 295 " (cutoff:3.500A) Processing helix chain 'B' and resid 317 through 347 removed outlier: 3.675A pdb=" N ALA B 327 " --> pdb=" O GLY B 323 " (cutoff:3.500A) Processing helix chain 'B' and resid 352 through 374 Processing helix chain 'B' and resid 383 through 393 Processing helix chain 'B' and resid 396 through 411 removed outlier: 3.622A pdb=" N VAL B 400 " --> pdb=" O SER B 396 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL B 409 " --> pdb=" O ALA B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 413 through 422 removed outlier: 3.506A pdb=" N THR B 417 " --> pdb=" O ILE B 413 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU B 419 " --> pdb=" O LYS B 415 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N PHE B 420 " --> pdb=" O PHE B 416 " (cutoff:3.500A) Processing helix chain 'B' and resid 424 through 426 No H-bonds generated for 'chain 'B' and resid 424 through 426' Processing helix chain 'B' and resid 427 through 445 removed outlier: 3.959A pdb=" N MET B 431 " --> pdb=" O ILE B 427 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL B 442 " --> pdb=" O MET B 438 " (cutoff:3.500A) Processing helix chain 'B' and resid 446 through 449 Processing helix chain 'B' and resid 454 through 478 Proline residue: B 472 - end of helix Processing helix chain 'B' and resid 491 through 497 removed outlier: 3.714A pdb=" N VAL B 495 " --> pdb=" O GLN B 491 " (cutoff:3.500A) Processing helix chain 'B' and resid 499 through 515 Processing helix chain 'B' and resid 518 through 523 Processing helix chain 'B' and resid 523 through 528 removed outlier: 3.748A pdb=" N LYS B 528 " --> pdb=" O LEU B 524 " (cutoff:3.500A) Processing helix chain 'B' and resid 540 through 545 Processing helix chain 'B' and resid 549 through 556 Processing helix chain 'C' and resid 40 through 60 removed outlier: 4.345A pdb=" N GLY C 58 " --> pdb=" O THR C 54 " (cutoff:3.500A) Processing helix chain 'C' and resid 60 through 70 removed outlier: 3.676A pdb=" N PHE C 64 " --> pdb=" O ILE C 60 " (cutoff:3.500A) Processing helix chain 'C' and resid 75 through 101 removed outlier: 3.677A pdb=" N THR C 99 " --> pdb=" O LEU C 95 " (cutoff:3.500A) Processing helix chain 'C' and resid 111 through 124 removed outlier: 3.752A pdb=" N LEU C 115 " --> pdb=" O ALA C 111 " (cutoff:3.500A) Proline residue: C 117 - end of helix removed outlier: 3.516A pdb=" N LEU C 124 " --> pdb=" O ALA C 120 " (cutoff:3.500A) Processing helix chain 'C' and resid 125 through 128 Processing helix chain 'C' and resid 131 through 136 Processing helix chain 'C' and resid 145 through 174 Proline residue: C 151 - end of helix removed outlier: 3.591A pdb=" N VAL C 156 " --> pdb=" O ARG C 152 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU C 167 " --> pdb=" O SER C 163 " (cutoff:3.500A) Processing helix chain 'C' and resid 174 through 179 Processing helix chain 'C' and resid 184 through 206 Proline residue: C 190 - end of helix removed outlier: 3.524A pdb=" N ARG C 206 " --> pdb=" O ALA C 202 " (cutoff:3.500A) Processing helix chain 'C' and resid 210 through 231 removed outlier: 3.508A pdb=" N ASN C 230 " --> pdb=" O GLN C 226 " (cutoff:3.500A) Processing helix chain 'C' and resid 250 through 254 removed outlier: 3.717A pdb=" N LYS C 253 " --> pdb=" O GLN C 250 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N MET C 254 " --> pdb=" O ILE C 251 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 250 through 254' Processing helix chain 'C' and resid 255 through 274 removed outlier: 3.991A pdb=" N LEU C 259 " --> pdb=" O PHE C 255 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU C 266 " --> pdb=" O MET C 262 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N CYS C 268 " --> pdb=" O VAL C 264 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N TYR C 269 " --> pdb=" O TRP C 265 " (cutoff:3.500A) Processing helix chain 'C' and resid 295 through 300 removed outlier: 4.346A pdb=" N ILE C 299 " --> pdb=" O ASP C 295 " (cutoff:3.500A) Processing helix chain 'C' and resid 317 through 347 removed outlier: 3.675A pdb=" N ALA C 327 " --> pdb=" O GLY C 323 " (cutoff:3.500A) Processing helix chain 'C' and resid 352 through 374 Processing helix chain 'C' and resid 383 through 393 Processing helix chain 'C' and resid 396 through 411 removed outlier: 3.622A pdb=" N VAL C 400 " --> pdb=" O SER C 396 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL C 409 " --> pdb=" O ALA C 405 " (cutoff:3.500A) Processing helix chain 'C' and resid 413 through 422 removed outlier: 3.506A pdb=" N THR C 417 " --> pdb=" O ILE C 413 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU C 419 " --> pdb=" O LYS C 415 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N PHE C 420 " --> pdb=" O PHE C 416 " (cutoff:3.500A) Processing helix chain 'C' and resid 424 through 426 No H-bonds generated for 'chain 'C' and resid 424 through 426' Processing helix chain 'C' and resid 427 through 445 removed outlier: 3.959A pdb=" N MET C 431 " --> pdb=" O ILE C 427 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL C 442 " --> pdb=" O MET C 438 " (cutoff:3.500A) Processing helix chain 'C' and resid 446 through 449 Processing helix chain 'C' and resid 454 through 478 Proline residue: C 472 - end of helix Processing helix chain 'C' and resid 491 through 497 removed outlier: 3.714A pdb=" N VAL C 495 " --> pdb=" O GLN C 491 " (cutoff:3.500A) Processing helix chain 'C' and resid 499 through 515 Processing helix chain 'C' and resid 518 through 523 Processing helix chain 'C' and resid 523 through 528 removed outlier: 3.748A pdb=" N LYS C 528 " --> pdb=" O LEU C 524 " (cutoff:3.500A) Processing helix chain 'C' and resid 540 through 545 Processing helix chain 'C' and resid 549 through 556 Processing helix chain 'D' and resid 40 through 60 removed outlier: 4.345A pdb=" N GLY D 58 " --> pdb=" O THR D 54 " (cutoff:3.500A) Processing helix chain 'D' and resid 60 through 70 removed outlier: 3.676A pdb=" N PHE D 64 " --> pdb=" O ILE D 60 " (cutoff:3.500A) Processing helix chain 'D' and resid 75 through 101 removed outlier: 3.677A pdb=" N THR D 99 " --> pdb=" O LEU D 95 " (cutoff:3.500A) Processing helix chain 'D' and resid 111 through 124 removed outlier: 3.752A pdb=" N LEU D 115 " --> pdb=" O ALA D 111 " (cutoff:3.500A) Proline residue: D 117 - end of helix removed outlier: 3.516A pdb=" N LEU D 124 " --> pdb=" O ALA D 120 " (cutoff:3.500A) Processing helix chain 'D' and resid 125 through 128 Processing helix chain 'D' and resid 131 through 136 Processing helix chain 'D' and resid 145 through 174 Proline residue: D 151 - end of helix removed outlier: 3.591A pdb=" N VAL D 156 " --> pdb=" O ARG D 152 " (cutoff:3.500A) removed outlier: 3.503A pdb=" N GLU D 167 " --> pdb=" O SER D 163 " (cutoff:3.500A) Processing helix chain 'D' and resid 174 through 179 Processing helix chain 'D' and resid 184 through 206 Proline residue: D 190 - end of helix removed outlier: 3.524A pdb=" N ARG D 206 " --> pdb=" O ALA D 202 " (cutoff:3.500A) Processing helix chain 'D' and resid 210 through 231 removed outlier: 3.508A pdb=" N ASN D 230 " --> pdb=" O GLN D 226 " (cutoff:3.500A) Processing helix chain 'D' and resid 250 through 254 removed outlier: 3.717A pdb=" N LYS D 253 " --> pdb=" O GLN D 250 " (cutoff:3.500A) removed outlier: 4.505A pdb=" N MET D 254 " --> pdb=" O ILE D 251 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 250 through 254' Processing helix chain 'D' and resid 255 through 274 removed outlier: 3.991A pdb=" N LEU D 259 " --> pdb=" O PHE D 255 " (cutoff:3.500A) removed outlier: 3.634A pdb=" N LEU D 266 " --> pdb=" O MET D 262 " (cutoff:3.500A) removed outlier: 4.668A pdb=" N CYS D 268 " --> pdb=" O VAL D 264 " (cutoff:3.500A) removed outlier: 4.957A pdb=" N TYR D 269 " --> pdb=" O TRP D 265 " (cutoff:3.500A) Processing helix chain 'D' and resid 295 through 300 removed outlier: 4.346A pdb=" N ILE D 299 " --> pdb=" O ASP D 295 " (cutoff:3.500A) Processing helix chain 'D' and resid 317 through 347 removed outlier: 3.675A pdb=" N ALA D 327 " --> pdb=" O GLY D 323 " (cutoff:3.500A) Processing helix chain 'D' and resid 352 through 374 Processing helix chain 'D' and resid 383 through 393 Processing helix chain 'D' and resid 396 through 411 removed outlier: 3.622A pdb=" N VAL D 400 " --> pdb=" O SER D 396 " (cutoff:3.500A) removed outlier: 3.633A pdb=" N VAL D 409 " --> pdb=" O ALA D 405 " (cutoff:3.500A) Processing helix chain 'D' and resid 413 through 422 removed outlier: 3.506A pdb=" N THR D 417 " --> pdb=" O ILE D 413 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N LEU D 419 " --> pdb=" O LYS D 415 " (cutoff:3.500A) removed outlier: 3.950A pdb=" N PHE D 420 " --> pdb=" O PHE D 416 " (cutoff:3.500A) Processing helix chain 'D' and resid 424 through 426 No H-bonds generated for 'chain 'D' and resid 424 through 426' Processing helix chain 'D' and resid 427 through 445 removed outlier: 3.959A pdb=" N MET D 431 " --> pdb=" O ILE D 427 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N VAL D 442 " --> pdb=" O MET D 438 " (cutoff:3.500A) Processing helix chain 'D' and resid 446 through 449 Processing helix chain 'D' and resid 454 through 478 Proline residue: D 472 - end of helix Processing helix chain 'D' and resid 491 through 497 removed outlier: 3.714A pdb=" N VAL D 495 " --> pdb=" O GLN D 491 " (cutoff:3.500A) Processing helix chain 'D' and resid 499 through 515 Processing helix chain 'D' and resid 518 through 523 Processing helix chain 'D' and resid 523 through 528 removed outlier: 3.748A pdb=" N LYS D 528 " --> pdb=" O LEU D 524 " (cutoff:3.500A) Processing helix chain 'D' and resid 540 through 545 Processing helix chain 'D' and resid 549 through 556 968 hydrogen bonds defined for protein. 2844 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: 4.50 Time building geometry restraints manager: 6.56 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.32: 2804 1.32 - 1.45: 4220 1.45 - 1.58: 10136 1.58 - 1.71: 0 1.71 - 1.84: 176 Bond restraints: 17336 Sorted by residual: bond pdb=" CE1 HIS A 77 " pdb=" NE2 HIS A 77 " ideal model delta sigma weight residual 1.321 1.368 -0.047 1.00e-02 1.00e+04 2.22e+01 bond pdb=" CE1 HIS C 77 " pdb=" NE2 HIS C 77 " ideal model delta sigma weight residual 1.321 1.368 -0.047 1.00e-02 1.00e+04 2.22e+01 bond pdb=" CE1 HIS D 77 " pdb=" NE2 HIS D 77 " ideal model delta sigma weight residual 1.321 1.368 -0.047 1.00e-02 1.00e+04 2.22e+01 bond pdb=" CE1 HIS B 77 " pdb=" NE2 HIS B 77 " ideal model delta sigma weight residual 1.321 1.368 -0.047 1.00e-02 1.00e+04 2.22e+01 bond pdb=" N LEU B 104 " pdb=" CA LEU B 104 " ideal model delta sigma weight residual 1.453 1.489 -0.036 8.30e-03 1.45e+04 1.92e+01 ... (remaining 17331 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.71: 14692 1.71 - 3.43: 7572 3.43 - 5.14: 1288 5.14 - 6.86: 104 6.86 - 8.57: 20 Bond angle restraints: 23676 Sorted by residual: angle pdb=" CA GLY B 312 " pdb=" C GLY B 312 " pdb=" O GLY B 312 " ideal model delta sigma weight residual 122.45 117.97 4.48 7.20e-01 1.93e+00 3.87e+01 angle pdb=" CA GLY C 312 " pdb=" C GLY C 312 " pdb=" O GLY C 312 " ideal model delta sigma weight residual 122.45 117.97 4.48 7.20e-01 1.93e+00 3.87e+01 angle pdb=" CA GLY A 312 " pdb=" C GLY A 312 " pdb=" O GLY A 312 " ideal model delta sigma weight residual 122.45 117.97 4.48 7.20e-01 1.93e+00 3.87e+01 angle pdb=" CA GLY D 312 " pdb=" C GLY D 312 " pdb=" O GLY D 312 " ideal model delta sigma weight residual 122.45 117.97 4.48 7.20e-01 1.93e+00 3.87e+01 angle pdb=" N MET A 452 " pdb=" CA MET A 452 " pdb=" C MET A 452 " ideal model delta sigma weight residual 112.72 106.69 6.03 1.14e+00 7.69e-01 2.80e+01 ... (remaining 23671 not shown) Histogram of dihedral angle deviations from ideal: 0.01 - 35.77: 16995 35.77 - 71.53: 752 71.53 - 107.29: 93 107.29 - 143.06: 12 143.06 - 178.82: 8 Dihedral angle restraints: 17860 sinusoidal: 10028 harmonic: 7832 Sorted by residual: dihedral pdb=" CA LEU A 141 " pdb=" C LEU A 141 " pdb=" N PRO D 142 " pdb=" CA PRO D 142 " ideal model delta harmonic sigma weight residual 180.00 1.18 178.82 0 5.00e+00 4.00e-02 1.28e+03 dihedral pdb=" CA PRO B 142 " pdb=" N PRO B 142 " pdb=" C LEU C 141 " pdb=" CA LEU C 141 " ideal model delta harmonic sigma weight residual 180.00 1.18 178.82 0 5.00e+00 4.00e-02 1.28e+03 dihedral pdb=" CA LEU B 141 " pdb=" C LEU B 141 " pdb=" N PRO C 142 " pdb=" CA PRO C 142 " ideal model delta harmonic sigma weight residual 180.00 1.25 178.75 0 5.00e+00 4.00e-02 1.28e+03 ... (remaining 17857 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.046: 1340 0.046 - 0.092: 908 0.092 - 0.138: 416 0.138 - 0.184: 208 0.184 - 0.230: 56 Chirality restraints: 2928 Sorted by residual: chirality pdb=" CA TRP D 149 " pdb=" N TRP D 149 " pdb=" C TRP D 149 " pdb=" CB TRP D 149 " both_signs ideal model delta sigma weight residual False 2.51 2.28 0.23 2.00e-01 2.50e+01 1.33e+00 chirality pdb=" CA TRP A 149 " pdb=" N TRP A 149 " pdb=" C TRP A 149 " pdb=" CB TRP A 149 " both_signs ideal model delta sigma weight residual False 2.51 2.28 0.23 2.00e-01 2.50e+01 1.33e+00 chirality pdb=" CA TRP B 149 " pdb=" N TRP B 149 " pdb=" C TRP B 149 " pdb=" CB TRP B 149 " both_signs ideal model delta sigma weight residual False 2.51 2.28 0.23 2.00e-01 2.50e+01 1.33e+00 ... (remaining 2925 not shown) Planarity restraints: 4744 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR D 52 " -0.030 2.00e-02 2.50e+03 3.50e-02 2.45e+01 pdb=" CG TYR D 52 " 0.084 2.00e-02 2.50e+03 pdb=" CD1 TYR D 52 " -0.006 2.00e-02 2.50e+03 pdb=" CD2 TYR D 52 " -0.019 2.00e-02 2.50e+03 pdb=" CE1 TYR D 52 " -0.029 2.00e-02 2.50e+03 pdb=" CE2 TYR D 52 " -0.015 2.00e-02 2.50e+03 pdb=" CZ TYR D 52 " -0.004 2.00e-02 2.50e+03 pdb=" OH TYR D 52 " 0.019 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR C 52 " 0.030 2.00e-02 2.50e+03 3.50e-02 2.45e+01 pdb=" CG TYR C 52 " -0.084 2.00e-02 2.50e+03 pdb=" CD1 TYR C 52 " 0.006 2.00e-02 2.50e+03 pdb=" CD2 TYR C 52 " 0.019 2.00e-02 2.50e+03 pdb=" CE1 TYR C 52 " 0.029 2.00e-02 2.50e+03 pdb=" CE2 TYR C 52 " 0.015 2.00e-02 2.50e+03 pdb=" CZ TYR C 52 " 0.004 2.00e-02 2.50e+03 pdb=" OH TYR C 52 " -0.019 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR B 52 " 0.030 2.00e-02 2.50e+03 3.50e-02 2.45e+01 pdb=" CG TYR B 52 " -0.084 2.00e-02 2.50e+03 pdb=" CD1 TYR B 52 " 0.006 2.00e-02 2.50e+03 pdb=" CD2 TYR B 52 " 0.019 2.00e-02 2.50e+03 pdb=" CE1 TYR B 52 " 0.029 2.00e-02 2.50e+03 pdb=" CE2 TYR B 52 " 0.015 2.00e-02 2.50e+03 pdb=" CZ TYR B 52 " 0.004 2.00e-02 2.50e+03 pdb=" OH TYR B 52 " -0.019 2.00e-02 2.50e+03 ... (remaining 4741 not shown) Histogram of nonbonded interaction distances: 0.00 - 0.98: 6531 0.98 - 1.96: 15794 1.96 - 2.94: 32100 2.94 - 3.92: 101996 3.92 - 4.90: 189872 Warning: very small nonbonded interaction distances. Nonbonded interactions: 346293 Sorted by model distance: nonbonded pdb=" CG2 ILE A 160 " pdb=" CG2 ILE D 160 " model vdw 0.001 3.880 nonbonded pdb=" CD1 TYR B 340 " pdb=" CD1 TYR C 340 " model vdw 0.001 3.640 nonbonded pdb=" CD PRO A 151 " pdb=" CD PRO D 151 " model vdw 0.001 3.840 nonbonded pdb=" CZ ARG A 304 " pdb=" CZ ARG D 304 " model vdw 0.001 3.500 nonbonded pdb=" CG2 ILE A 305 " pdb=" CG2 ILE D 305 " model vdw 0.001 3.880 ... (remaining 346288 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.05 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=0.99 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.110 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.270 Check model and map are aligned: 0.060 Set scattering table: 0.050 Process input model: 22.490 Find NCS groups from input model: 0.360 Set up NCS constraints: 0.030 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:6.250 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 29.650 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8297 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 : 0.091 2.030 19411 Z= 6.141 Angle : 2.849 88.927 29828 Z= 1.652 Chirality : 0.078 0.230 2928 Planarity : 0.012 0.126 2712 Dihedral : 14.779 143.897 7976 Min Nonbonded Distance : 0.001 Molprobity Statistics. All-atom Clashscore : 6.41 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.57 % Favored : 97.43 % Rotamer: Outliers : 0.71 % Allowed : 5.23 % Favored : 94.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 3.03 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -1.90 (0.17), residues: 2020 helix: -1.30 (0.12), residues: 1392 sheet: None (None), residues: 0 loop : -0.70 (0.26), residues: 628 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.017 0.002 ARG A 293 TYR 0.084 0.009 TYR C 52 PHE 0.035 0.009 PHE C 107 TRP 0.044 0.011 TRP C 265 HIS 0.009 0.003 HIS B 74 Details of bonding type rmsd/Z covalent geometry : bond 0.01478 / 1.04 (17336) covalent geometry : angle 1.88435 / 1.36 (23676) SS BOND : bond 2.02959 / 128.75 ( 28) SS BOND : angle 49.28385 / 30.75 ( 56) hydrogen bonds : bond 0.22039 / 14.74 ( 968) hydrogen bonds : angle 8.95914 / 6.47 ( 2844) Misc. bond : bond 1.68089 / 106.47 ( 15) link_TRANS : bond 0.00950 / 0.62 ( 2032) link_TRANS : angle 1.90126 / 1.28 ( 6096) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 389 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 377 time to evaluate : 0.593 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash 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: 12 outliers final: 12 residues processed: 385 average time/residue: 0.4819 time to fit residues: 216.3007 Evaluate side-chains 389 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 377 time to evaluate : 0.580 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 279 THR Chi-restraints excluded: chain A residue 397 ARG Chi-restraints excluded: chain A residue 452 MET Chi-restraints excluded: chain B residue 279 THR Chi-restraints excluded: chain B residue 397 ARG Chi-restraints excluded: chain B residue 452 MET Chi-restraints excluded: chain C residue 279 THR Chi-restraints excluded: chain C residue 397 ARG Chi-restraints excluded: chain C residue 452 MET Chi-restraints excluded: chain D residue 279 THR Chi-restraints excluded: chain D residue 397 ARG Chi-restraints excluded: chain D residue 452 MET Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 98 optimal weight: 40.0000 chunk 194 optimal weight: 50.0000 chunk 107 optimal weight: 50.0000 chunk 10 optimal weight: 9.9990 chunk 66 optimal weight: 40.0000 chunk 130 optimal weight: 50.0000 chunk 124 optimal weight: 30.0000 chunk 103 skipped: trial refinement blew up (Bond distance > max_reasonable_bond_distance: 58.6892 > 50:) chunk 200 optimal weight: 20.0000 chunk 77 optimal weight: 40.0000 chunk 122 optimal weight: 30.0000 overall best weight: 25.9998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 478 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 491 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 377 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 478 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 478 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 491 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 377 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 478 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5090 r_free = 0.5090 target = 0.315797 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.5050 r_free = 0.5050 target = 0.309972 restraints weight = 26620.818| |-----------------------------------------------------------------------------| r_work (start): 0.5054 rms_B_bonded: 0.80 r_work: 0.5009 rms_B_bonded: 1.10 restraints_weight: 0.5000 r_work: 0.4932 rms_B_bonded: 2.40 restraints_weight: 0.2500 r_work (final): 0.4932 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.4924 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.4924 r_free = 0.4924 target_work(ls_wunit_k1) = 0.292 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.4925 r_free = 0.4925 target_work(ls_wunit_k1) = 0.291 | | occupancies: max = 1.00 min = 0.45 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 7 (33 function evaluations) r_final: 0.4925 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4654 moved from start: 1.9110 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.112 2.792 19411 Z= 6.859 Angle : 10.938 91.471 29828 Z= 6.401 Chirality : 0.610 4.442 2928 Planarity : 0.068 0.420 2712 Dihedral : 35.923 176.349 4564 Min Nonbonded Distance : 1.135 Molprobity Statistics. All-atom Clashscore : 802.56 Ramachandran Plot: Outliers : 48.96 % Allowed : 24.26 % Favored : 26.78 % Rotamer: Outliers : 45.19 % Allowed : 17.46 % Favored : 37.35 % Cbeta Deviations : 65.98 % Peptide Plane: Cis-proline : 1.52 % Cis-general : 0.00 % Twisted Proline : 56.06 % Twisted General : 52.42 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -9.39 (0.08), residues: 2020 helix: -5.53 (0.03), residues: 682 sheet: None (None), residues: 0 loop : -7.23 (0.08), residues: 1338 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.071 0.010 ARG D 229 TYR 0.132 0.024 TYR B 52 PHE 0.179 0.027 PHE A 112 TRP 0.202 0.032 TRP C 211 HIS 0.113 0.026 HIS A 210 Details of bonding type rmsd/Z covalent geometry : bond 0.10208 / 5.83 (17336) covalent geometry : angle 9.88657 / 5.95 (23676) SS BOND : bond 0.04342 / 2.74 ( 28) SS BOND : angle 8.88368 / 5.73 ( 56) hydrogen bonds : bond 0.82136 / 55.08 ( 968) hydrogen bonds : angle 26.04629 / 18.77 ( 2844) Misc. bond : bond 0.01632 / 1.20 ( 15) link_TRANS : bond 0.17697 / 11.89 ( 2032) link_TRANS : angle 14.31796 / 9.93 ( 6096) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1049 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 761 poor density : 288 time to evaluate : 0.457 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 77 HIS cc_start: 0.4913 (t70) cc_final: 0.4587 (t70) REVERT: A 216 CYS cc_start: 0.7711 (OUTLIER) cc_final: 0.7239 (p) REVERT: A 249 ILE cc_start: 0.4701 (OUTLIER) cc_final: 0.4308 (mm) REVERT: A 332 ILE cc_start: 0.4578 (OUTLIER) cc_final: 0.4295 (mt) REVERT: A 527 TRP cc_start: 0.4991 (OUTLIER) cc_final: 0.4350 (t60) REVERT: A 561 TYR cc_start: 0.4637 (OUTLIER) cc_final: 0.4397 (m-80) REVERT: B 49 PHE cc_start: 0.6390 (OUTLIER) cc_final: 0.5749 (t80) REVERT: B 136 TYR cc_start: 0.4633 (OUTLIER) cc_final: 0.3798 (p90) REVERT: B 146 SER cc_start: 0.4886 (OUTLIER) cc_final: 0.4558 (t) REVERT: B 175 LEU cc_start: 0.6403 (OUTLIER) cc_final: 0.6173 (mt) REVERT: B 218 ILE cc_start: 0.5758 (mm) cc_final: 0.5354 (mm) REVERT: B 233 PHE cc_start: 0.1777 (OUTLIER) cc_final: 0.1474 (m-10) REVERT: B 419 LEU cc_start: 0.7105 (OUTLIER) cc_final: 0.6809 (mt) REVERT: B 472 PRO cc_start: 0.7214 (OUTLIER) cc_final: 0.6653 (Cg_endo) REVERT: B 502 PHE cc_start: 0.7099 (OUTLIER) cc_final: 0.6460 (p90) REVERT: B 568 PHE cc_start: 0.4124 (OUTLIER) cc_final: 0.3378 (m-80) REVERT: C 78 MET cc_start: 0.6702 (OUTLIER) cc_final: 0.6368 (tmt) REVERT: C 216 CYS cc_start: 0.7616 (OUTLIER) cc_final: 0.7113 (p) REVERT: C 249 ILE cc_start: 0.4729 (OUTLIER) cc_final: 0.4334 (mm) REVERT: C 449 PHE cc_start: 0.4255 (OUTLIER) cc_final: 0.3596 (m-80) REVERT: C 474 TYR cc_start: 0.4966 (OUTLIER) cc_final: 0.4698 (p90) REVERT: C 506 CYS cc_start: 0.4392 (OUTLIER) cc_final: 0.4080 (t) REVERT: C 561 TYR cc_start: 0.4574 (OUTLIER) cc_final: 0.4325 (m-80) REVERT: C 562 ILE cc_start: 0.3610 (OUTLIER) cc_final: 0.3147 (pp) REVERT: D 43 LEU cc_start: 0.6137 (OUTLIER) cc_final: 0.5894 (mt) REVERT: D 136 TYR cc_start: 0.4796 (OUTLIER) cc_final: 0.3906 (p90) REVERT: D 146 SER cc_start: 0.5000 (OUTLIER) cc_final: 0.4669 (t) REVERT: D 218 ILE cc_start: 0.5616 (mm) cc_final: 0.5315 (mm) REVERT: D 233 PHE cc_start: 0.1650 (OUTLIER) cc_final: 0.1400 (m-10) REVERT: D 419 LEU cc_start: 0.7047 (OUTLIER) cc_final: 0.6745 (mt) REVERT: D 568 PHE cc_start: 0.3990 (OUTLIER) cc_final: 0.3229 (m-80) outliers start: 761 outliers final: 431 residues processed: 904 average time/residue: 0.3272 time to fit residues: 364.5085 Evaluate side-chains 704 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 459 poor density : 245 time to evaluate : 0.465 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 33 TYR Chi-restraints excluded: chain A residue 35 ILE Chi-restraints excluded: chain A residue 41 TRP Chi-restraints excluded: chain A residue 44 CYS Chi-restraints excluded: chain A residue 45 ILE Chi-restraints excluded: chain A residue 50 GLN Chi-restraints excluded: chain A residue 51 HIS Chi-restraints excluded: chain A residue 53 LEU Chi-restraints excluded: chain A residue 60 ILE Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 71 CYS Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 88 THR Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 94 THR Chi-restraints excluded: chain A residue 95 LEU Chi-restraints excluded: chain A residue 98 THR Chi-restraints excluded: chain A residue 102 ILE Chi-restraints excluded: chain A residue 108 GLN Chi-restraints excluded: chain A residue 110 SER Chi-restraints excluded: chain A residue 114 PHE Chi-restraints excluded: chain A residue 125 GLU Chi-restraints excluded: chain A residue 128 LYS Chi-restraints excluded: chain A residue 129 CYS Chi-restraints excluded: chain A residue 139 TRP Chi-restraints excluded: chain A residue 143 LEU Chi-restraints excluded: chain A residue 146 SER Chi-restraints excluded: chain A residue 149 TRP Chi-restraints excluded: chain A residue 151 PRO Chi-restraints excluded: chain A residue 152 ARG Chi-restraints excluded: chain A residue 153 ILE Chi-restraints excluded: chain A residue 155 GLU Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 157 GLN Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain A residue 167 GLU Chi-restraints excluded: chain A residue 176 PRO Chi-restraints excluded: chain A residue 183 ILE Chi-restraints excluded: chain A residue 190 PRO Chi-restraints excluded: chain A residue 195 ILE Chi-restraints excluded: chain A residue 197 LEU Chi-restraints excluded: chain A residue 210 HIS Chi-restraints excluded: chain A residue 213 ILE Chi-restraints excluded: chain A residue 216 CYS Chi-restraints excluded: chain A residue 221 ILE Chi-restraints excluded: chain A residue 223 LEU Chi-restraints excluded: chain A residue 224 PHE Chi-restraints excluded: chain A residue 228 LEU Chi-restraints excluded: chain A residue 249 ILE Chi-restraints excluded: chain A residue 255 PHE Chi-restraints excluded: chain A residue 257 ILE Chi-restraints excluded: chain A residue 261 ILE Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 279 THR Chi-restraints excluded: chain A residue 291 ASP Chi-restraints excluded: chain A residue 293 ARG Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 306 PRO Chi-restraints excluded: chain A residue 321 VAL Chi-restraints excluded: chain A residue 324 MET Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 334 GLU Chi-restraints excluded: chain A residue 339 TYR Chi-restraints excluded: chain A residue 344 ARG Chi-restraints excluded: chain A residue 351 PRO Chi-restraints excluded: chain A residue 352 PRO Chi-restraints excluded: chain A residue 353 VAL Chi-restraints excluded: chain A residue 354 HIS Chi-restraints excluded: chain A residue 356 ILE Chi-restraints excluded: chain A residue 357 ASN Chi-restraints excluded: chain A residue 358 ARG Chi-restraints excluded: chain A residue 383 SER Chi-restraints excluded: chain A residue 384 PRO Chi-restraints excluded: chain A residue 389 LEU Chi-restraints excluded: chain A residue 391 ILE Chi-restraints excluded: chain A residue 399 VAL Chi-restraints excluded: chain A residue 412 THR Chi-restraints excluded: chain A residue 413 ILE Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 426 PRO Chi-restraints excluded: chain A residue 433 CYS Chi-restraints excluded: chain A residue 434 THR Chi-restraints excluded: chain A residue 435 LEU Chi-restraints excluded: chain A residue 448 GLN Chi-restraints excluded: chain A residue 452 MET Chi-restraints excluded: chain A residue 456 ARG Chi-restraints excluded: chain A residue 459 PHE Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 463 PHE Chi-restraints excluded: chain A residue 464 SER Chi-restraints excluded: chain A residue 465 MET Chi-restraints excluded: chain A residue 467 PHE Chi-restraints excluded: chain A residue 471 LEU Chi-restraints excluded: chain A residue 472 PRO Chi-restraints excluded: chain A residue 475 LEU Chi-restraints excluded: chain A residue 479 PRO Chi-restraints excluded: chain A residue 494 ILE Chi-restraints excluded: chain A residue 497 LEU Chi-restraints excluded: chain A residue 498 THR Chi-restraints excluded: chain A residue 500 GLU Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 521 GLU Chi-restraints excluded: chain A residue 522 ARG Chi-restraints excluded: chain A residue 527 TRP Chi-restraints excluded: chain A residue 542 LYS Chi-restraints excluded: chain A residue 545 ASP Chi-restraints excluded: chain A residue 546 PHE Chi-restraints excluded: chain A residue 553 VAL Chi-restraints excluded: chain A residue 554 LYS Chi-restraints excluded: chain A residue 561 TYR Chi-restraints excluded: chain A residue 562 ILE Chi-restraints excluded: chain A residue 563 PRO Chi-restraints excluded: chain A residue 564 ILE Chi-restraints excluded: chain A residue 568 PHE Chi-restraints excluded: chain B residue 33 TYR Chi-restraints excluded: chain B residue 49 PHE Chi-restraints excluded: chain B residue 50 GLN Chi-restraints excluded: chain B residue 51 HIS Chi-restraints excluded: chain B residue 60 ILE Chi-restraints excluded: chain B residue 64 PHE Chi-restraints excluded: chain B residue 74 HIS Chi-restraints excluded: chain B residue 77 HIS Chi-restraints excluded: chain B residue 85 THR Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 97 GLN Chi-restraints excluded: chain B residue 98 THR Chi-restraints excluded: chain B residue 106 LEU Chi-restraints excluded: chain B residue 117 PRO Chi-restraints excluded: chain B residue 121 ILE Chi-restraints excluded: chain B residue 122 LEU Chi-restraints excluded: chain B residue 124 LEU Chi-restraints excluded: chain B residue 126 ARG Chi-restraints excluded: chain B residue 127 TRP Chi-restraints excluded: chain B residue 130 PRO Chi-restraints excluded: chain B residue 136 TYR Chi-restraints excluded: chain B residue 143 LEU Chi-restraints excluded: chain B residue 146 SER Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain B residue 156 VAL Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 162 VAL Chi-restraints excluded: chain B residue 167 GLU Chi-restraints excluded: chain B residue 168 VAL Chi-restraints excluded: chain B residue 170 ILE Chi-restraints excluded: chain B residue 172 LEU Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 176 PRO Chi-restraints excluded: chain B residue 179 LEU Chi-restraints excluded: chain B residue 190 PRO Chi-restraints excluded: chain B residue 193 SER Chi-restraints excluded: chain B residue 194 LEU Chi-restraints excluded: chain B residue 199 VAL Chi-restraints excluded: chain B residue 200 PHE Chi-restraints excluded: chain B residue 201 GLN Chi-restraints excluded: chain B residue 213 ILE Chi-restraints excluded: chain B residue 214 SER Chi-restraints excluded: chain B residue 221 ILE Chi-restraints excluded: chain B residue 226 GLN Chi-restraints excluded: chain B residue 229 ARG Chi-restraints excluded: chain B residue 233 PHE Chi-restraints excluded: chain B residue 252 PHE Chi-restraints excluded: chain B residue 253 LYS Chi-restraints excluded: chain B residue 257 ILE Chi-restraints excluded: chain B residue 268 CYS Chi-restraints excluded: chain B residue 269 TYR Chi-restraints excluded: chain B residue 271 LEU Chi-restraints excluded: chain B residue 284 TYR Chi-restraints excluded: chain B residue 287 GLN Chi-restraints excluded: chain B residue 289 ARG Chi-restraints excluded: chain B residue 306 PRO Chi-restraints excluded: chain B residue 308 PRO Chi-restraints excluded: chain B residue 313 LEU Chi-restraints excluded: chain B residue 316 VAL Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 333 ILE Chi-restraints excluded: chain B residue 335 SER Chi-restraints excluded: chain B residue 336 ILE Chi-restraints excluded: chain B residue 339 TYR Chi-restraints excluded: chain B residue 340 TYR Chi-restraints excluded: chain B residue 342 CYS Chi-restraints excluded: chain B residue 344 ARG Chi-restraints excluded: chain B residue 353 VAL Chi-restraints excluded: chain B residue 366 CYS Chi-restraints excluded: chain B residue 373 LEU Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain B residue 384 PRO Chi-restraints excluded: chain B residue 386 ILE Chi-restraints excluded: chain B residue 389 LEU Chi-restraints excluded: chain B residue 399 VAL Chi-restraints excluded: chain B residue 406 ILE Chi-restraints excluded: chain B residue 419 LEU Chi-restraints excluded: chain B residue 420 PHE Chi-restraints excluded: chain B residue 422 SER Chi-restraints excluded: chain B residue 423 LEU Chi-restraints excluded: chain B residue 426 PRO Chi-restraints excluded: chain B residue 427 ILE Chi-restraints excluded: chain B residue 432 PHE Chi-restraints excluded: chain B residue 439 ILE Chi-restraints excluded: chain B residue 446 ASN Chi-restraints excluded: chain B residue 449 PHE Chi-restraints excluded: chain B residue 450 VAL Chi-restraints excluded: chain B residue 455 SER Chi-restraints excluded: chain B residue 458 LEU Chi-restraints excluded: chain B residue 472 PRO Chi-restraints excluded: chain B residue 473 ASN Chi-restraints excluded: chain B residue 495 VAL Chi-restraints excluded: chain B residue 497 LEU Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 501 MET Chi-restraints excluded: chain B residue 502 PHE Chi-restraints excluded: chain B residue 506 CYS Chi-restraints excluded: chain B residue 509 PHE Chi-restraints excluded: chain B residue 511 LEU Chi-restraints excluded: chain B residue 514 THR Chi-restraints excluded: chain B residue 515 VAL Chi-restraints excluded: chain B residue 516 PRO Chi-restraints excluded: chain B residue 522 ARG Chi-restraints excluded: chain B residue 541 LEU Chi-restraints excluded: chain B residue 546 PHE Chi-restraints excluded: chain B residue 552 ILE Chi-restraints excluded: chain B residue 559 LEU Chi-restraints excluded: chain B residue 560 LYS Chi-restraints excluded: chain B residue 565 CYS Chi-restraints excluded: chain B residue 568 PHE Chi-restraints excluded: chain C residue 33 TYR Chi-restraints excluded: chain C residue 35 ILE Chi-restraints excluded: chain C residue 38 VAL Chi-restraints excluded: chain C residue 41 TRP Chi-restraints excluded: chain C residue 44 CYS Chi-restraints excluded: chain C residue 45 ILE Chi-restraints excluded: chain C residue 49 PHE Chi-restraints excluded: chain C residue 51 HIS Chi-restraints excluded: chain C residue 53 LEU Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 78 MET Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 86 ILE Chi-restraints excluded: chain C residue 88 THR Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 93 THR Chi-restraints excluded: chain C residue 94 THR Chi-restraints excluded: chain C residue 95 LEU Chi-restraints excluded: chain C residue 98 THR Chi-restraints excluded: chain C residue 102 ILE Chi-restraints excluded: chain C residue 108 GLN Chi-restraints excluded: chain C residue 110 SER Chi-restraints excluded: chain C residue 114 PHE Chi-restraints excluded: chain C residue 116 VAL Chi-restraints excluded: chain C residue 125 GLU Chi-restraints excluded: chain C residue 129 CYS Chi-restraints excluded: chain C residue 139 TRP Chi-restraints excluded: chain C residue 149 TRP Chi-restraints excluded: chain C residue 151 PRO Chi-restraints excluded: chain C residue 152 ARG Chi-restraints excluded: chain C residue 153 ILE Chi-restraints excluded: chain C residue 155 GLU Chi-restraints excluded: chain C residue 156 VAL Chi-restraints excluded: chain C residue 157 GLN Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 167 GLU Chi-restraints excluded: chain C residue 176 PRO Chi-restraints excluded: chain C residue 183 ILE Chi-restraints excluded: chain C residue 190 PRO Chi-restraints excluded: chain C residue 195 ILE Chi-restraints excluded: chain C residue 197 LEU Chi-restraints excluded: chain C residue 210 HIS Chi-restraints excluded: chain C residue 213 ILE Chi-restraints excluded: chain C residue 216 CYS Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 221 ILE Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 224 PHE Chi-restraints excluded: chain C residue 249 ILE Chi-restraints excluded: chain C residue 255 PHE Chi-restraints excluded: chain C residue 257 ILE Chi-restraints excluded: chain C residue 261 ILE Chi-restraints excluded: chain C residue 266 LEU Chi-restraints excluded: chain C residue 279 THR Chi-restraints excluded: chain C residue 291 ASP Chi-restraints excluded: chain C residue 293 ARG Chi-restraints excluded: chain C residue 303 ILE Chi-restraints excluded: chain C residue 306 PRO Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 324 MET Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 334 GLU Chi-restraints excluded: chain C residue 339 TYR Chi-restraints excluded: chain C residue 344 ARG Chi-restraints excluded: chain C residue 351 PRO Chi-restraints excluded: chain C residue 352 PRO Chi-restraints excluded: chain C residue 353 VAL Chi-restraints excluded: chain C residue 354 HIS Chi-restraints excluded: chain C residue 356 ILE Chi-restraints excluded: chain C residue 357 ASN Chi-restraints excluded: chain C residue 358 ARG Chi-restraints excluded: chain C residue 384 PRO Chi-restraints excluded: chain C residue 389 LEU Chi-restraints excluded: chain C residue 399 VAL Chi-restraints excluded: chain C residue 406 ILE Chi-restraints excluded: chain C residue 412 THR Chi-restraints excluded: chain C residue 417 THR Chi-restraints excluded: chain C residue 426 PRO Chi-restraints excluded: chain C residue 432 PHE Chi-restraints excluded: chain C residue 433 CYS Chi-restraints excluded: chain C residue 434 THR Chi-restraints excluded: chain C residue 445 SER Chi-restraints excluded: chain C residue 449 PHE Chi-restraints excluded: chain C residue 452 MET Chi-restraints excluded: chain C residue 456 ARG Chi-restraints excluded: chain C residue 459 PHE Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 463 PHE Chi-restraints excluded: chain C residue 464 SER Chi-restraints excluded: chain C residue 465 MET Chi-restraints excluded: chain C residue 467 PHE Chi-restraints excluded: chain C residue 471 LEU Chi-restraints excluded: chain C residue 472 PRO Chi-restraints excluded: chain C residue 474 TYR Chi-restraints excluded: chain C residue 475 LEU Chi-restraints excluded: chain C residue 479 PRO Chi-restraints excluded: chain C residue 494 ILE Chi-restraints excluded: chain C residue 497 LEU Chi-restraints excluded: chain C residue 498 THR Chi-restraints excluded: chain C residue 500 GLU Chi-restraints excluded: chain C residue 503 VAL Chi-restraints excluded: chain C residue 506 CYS Chi-restraints excluded: chain C residue 515 VAL Chi-restraints excluded: chain C residue 521 GLU Chi-restraints excluded: chain C residue 522 ARG Chi-restraints excluded: chain C residue 527 TRP Chi-restraints excluded: chain C residue 542 LYS Chi-restraints excluded: chain C residue 545 ASP Chi-restraints excluded: chain C residue 546 PHE Chi-restraints excluded: chain C residue 554 LYS Chi-restraints excluded: chain C residue 561 TYR Chi-restraints excluded: chain C residue 562 ILE Chi-restraints excluded: chain C residue 563 PRO Chi-restraints excluded: chain C residue 564 ILE Chi-restraints excluded: chain C residue 568 PHE Chi-restraints excluded: chain D residue 33 TYR Chi-restraints excluded: chain D residue 43 LEU Chi-restraints excluded: chain D residue 49 PHE Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 51 HIS Chi-restraints excluded: chain D residue 54 THR Chi-restraints excluded: chain D residue 60 ILE Chi-restraints excluded: chain D residue 64 PHE Chi-restraints excluded: chain D residue 74 HIS Chi-restraints excluded: chain D residue 77 HIS Chi-restraints excluded: chain D residue 78 MET Chi-restraints excluded: chain D residue 85 THR Chi-restraints excluded: chain D residue 93 THR Chi-restraints excluded: chain D residue 97 GLN Chi-restraints excluded: chain D residue 98 THR Chi-restraints excluded: chain D residue 106 LEU Chi-restraints excluded: chain D residue 117 PRO Chi-restraints excluded: chain D residue 121 ILE Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 127 TRP Chi-restraints excluded: chain D residue 130 PRO Chi-restraints excluded: chain D residue 136 TYR Chi-restraints excluded: chain D residue 146 SER Chi-restraints excluded: chain D residue 155 GLU Chi-restraints excluded: chain D residue 157 GLN Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 167 GLU Chi-restraints excluded: chain D residue 168 VAL Chi-restraints excluded: chain D residue 170 ILE Chi-restraints excluded: chain D residue 172 LEU Chi-restraints excluded: chain D residue 176 PRO Chi-restraints excluded: chain D residue 179 LEU Chi-restraints excluded: chain D residue 190 PRO Chi-restraints excluded: chain D residue 193 SER Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 195 ILE Chi-restraints excluded: chain D residue 199 VAL Chi-restraints excluded: chain D residue 200 PHE Chi-restraints excluded: chain D residue 201 GLN Chi-restraints excluded: chain D residue 213 ILE Chi-restraints excluded: chain D residue 214 SER Chi-restraints excluded: chain D residue 221 ILE Chi-restraints excluded: chain D residue 226 GLN Chi-restraints excluded: chain D residue 229 ARG Chi-restraints excluded: chain D residue 233 PHE Chi-restraints excluded: chain D residue 252 PHE Chi-restraints excluded: chain D residue 253 LYS Chi-restraints excluded: chain D residue 257 ILE Chi-restraints excluded: chain D residue 268 CYS Chi-restraints excluded: chain D residue 269 TYR Chi-restraints excluded: chain D residue 271 LEU Chi-restraints excluded: chain D residue 284 TYR Chi-restraints excluded: chain D residue 287 GLN Chi-restraints excluded: chain D residue 289 ARG Chi-restraints excluded: chain D residue 299 ILE Chi-restraints excluded: chain D residue 306 PRO Chi-restraints excluded: chain D residue 308 PRO Chi-restraints excluded: chain D residue 311 TRP Chi-restraints excluded: chain D residue 313 LEU Chi-restraints excluded: chain D residue 316 VAL Chi-restraints excluded: chain D residue 325 PHE Chi-restraints excluded: chain D residue 328 THR Chi-restraints excluded: chain D residue 332 ILE Chi-restraints excluded: chain D residue 333 ILE Chi-restraints excluded: chain D residue 335 SER Chi-restraints excluded: chain D residue 336 ILE Chi-restraints excluded: chain D residue 339 TYR Chi-restraints excluded: chain D residue 340 TYR Chi-restraints excluded: chain D residue 344 ARG Chi-restraints excluded: chain D residue 353 VAL Chi-restraints excluded: chain D residue 366 CYS Chi-restraints excluded: chain D residue 375 THR Chi-restraints excluded: chain D residue 384 PRO Chi-restraints excluded: chain D residue 386 ILE Chi-restraints excluded: chain D residue 389 LEU Chi-restraints excluded: chain D residue 399 VAL Chi-restraints excluded: chain D residue 406 ILE Chi-restraints excluded: chain D residue 413 ILE Chi-restraints excluded: chain D residue 419 LEU Chi-restraints excluded: chain D residue 420 PHE Chi-restraints excluded: chain D residue 422 SER Chi-restraints excluded: chain D residue 423 LEU Chi-restraints excluded: chain D residue 426 PRO Chi-restraints excluded: chain D residue 427 ILE Chi-restraints excluded: chain D residue 432 PHE Chi-restraints excluded: chain D residue 438 MET Chi-restraints excluded: chain D residue 446 ASN Chi-restraints excluded: chain D residue 450 VAL Chi-restraints excluded: chain D residue 455 SER Chi-restraints excluded: chain D residue 457 ASN Chi-restraints excluded: chain D residue 458 LEU Chi-restraints excluded: chain D residue 472 PRO Chi-restraints excluded: chain D residue 473 ASN Chi-restraints excluded: chain D residue 495 VAL Chi-restraints excluded: chain D residue 496 LEU Chi-restraints excluded: chain D residue 497 LEU Chi-restraints excluded: chain D residue 498 THR Chi-restraints excluded: chain D residue 499 THR Chi-restraints excluded: chain D residue 501 MET Chi-restraints excluded: chain D residue 502 PHE Chi-restraints excluded: chain D residue 506 CYS Chi-restraints excluded: chain D residue 509 PHE Chi-restraints excluded: chain D residue 511 LEU Chi-restraints excluded: chain D residue 513 ASN Chi-restraints excluded: chain D residue 514 THR Chi-restraints excluded: chain D residue 515 VAL Chi-restraints excluded: chain D residue 516 PRO Chi-restraints excluded: chain D residue 524 LEU Chi-restraints excluded: chain D residue 526 GLN Chi-restraints excluded: chain D residue 541 LEU Chi-restraints excluded: chain D residue 546 PHE Chi-restraints excluded: chain D residue 552 ILE Chi-restraints excluded: chain D residue 559 LEU Chi-restraints excluded: chain D residue 560 LYS Chi-restraints excluded: chain D residue 564 ILE Chi-restraints excluded: chain D residue 565 CYS Chi-restraints excluded: chain D residue 568 PHE Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 29 optimal weight: 30.0000 chunk 187 optimal weight: 40.0000 chunk 138 optimal weight: 20.0000 chunk 137 optimal weight: 40.0000 chunk 113 optimal weight: 20.0000 chunk 191 optimal weight: 50.0000 chunk 184 optimal weight: 50.0000 chunk 36 optimal weight: 9.9990 chunk 134 optimal weight: 50.0000 chunk 183 optimal weight: 40.0000 chunk 95 optimal weight: 50.0000 overall best weight: 23.9998 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 250 GLN A 287 GLN ** A 473 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 491 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 377 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 448 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 250 GLN ** C 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 491 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 377 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 448 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 478 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5146 r_free = 0.5146 target = 0.321861 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 60)----------------| | r_work = 0.5058 r_free = 0.5058 target = 0.309542 restraints weight = 27026.213| |-----------------------------------------------------------------------------| r_work (start): 0.5061 rms_B_bonded: 1.87 r_work: 0.4958 rms_B_bonded: 2.58 restraints_weight: 0.5000 r_work (final): 0.4958 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.4934 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.4934 r_free = 0.4934 target_work(ls_wunit_k1) = 0.293 | | occupancies: max = 1.00 min = 0.45 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.4934 r_free = 0.4934 target_work(ls_wunit_k1) = 0.293 | | occupancies: max = 1.00 min = 0.51 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 4 (10 function evaluations) r_final: 0.4934 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4413 moved from start: 2.2485 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.102 2.928 19411 Z= 6.448 Angle : 10.325 92.425 29828 Z= 6.144 Chirality : 0.498 4.609 2928 Planarity : 0.064 0.292 2712 Dihedral : 37.340 178.642 4540 Min Nonbonded Distance : 1.130 Molprobity Statistics. All-atom Clashscore : 677.41 Ramachandran Plot: Outliers : 46.19 % Allowed : 28.96 % Favored : 24.85 % Rotamer: Outliers : 43.35 % Allowed : 19.83 % Favored : 36.82 % Cbeta Deviations : 59.61 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 62.12 % Twisted General : 54.73 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -9.39 (0.08), residues: 2020 helix: -5.53 (0.03), residues: 672 sheet: None (None), residues: 0 loop : -7.22 (0.09), residues: 1348 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.070 0.008 ARG D 229 TYR 0.123 0.020 TYR B 52 PHE 0.218 0.024 PHE C 112 TRP 0.130 0.021 TRP C 139 HIS 0.061 0.020 HIS C 150 Details of bonding type rmsd/Z covalent geometry : bond 0.09169 / 5.45 (17336) covalent geometry : angle 9.00071 / 5.59 (23676) SS BOND : bond 0.04828 / 3.23 ( 28) SS BOND : angle 9.59133 / 5.52 ( 56) hydrogen bonds : bond 0.87615 / 58.93 ( 968) hydrogen bonds : angle 27.26202 / 19.70 ( 2844) Misc. bond : bond 0.01849 / 1.15 ( 15) link_TRANS : bond 0.16790 / 11.28 ( 2032) link_TRANS : angle 14.35795 / 9.96 ( 6096) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 945 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 730 poor density : 215 time to evaluate : 0.526 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 31 MET cc_start: 0.3401 (mmp) cc_final: 0.3036 (mmm) REVERT: A 49 PHE cc_start: 0.6846 (OUTLIER) cc_final: 0.6603 (p90) REVERT: A 74 HIS cc_start: 0.6432 (OUTLIER) cc_final: 0.6186 (m-70) REVERT: A 280 ASP cc_start: 0.4901 (t0) cc_final: 0.4300 (m-30) REVERT: A 310 GLN cc_start: 0.5502 (OUTLIER) cc_final: 0.5216 (mm-40) REVERT: A 336 ILE cc_start: 0.6348 (OUTLIER) cc_final: 0.6138 (mt) REVERT: A 542 LYS cc_start: 0.4904 (OUTLIER) cc_final: 0.4521 (ttmm) REVERT: B 49 PHE cc_start: 0.6342 (OUTLIER) cc_final: 0.6000 (t80) REVERT: B 55 CYS cc_start: 0.6530 (OUTLIER) cc_final: 0.6293 (m) REVERT: B 150 HIS cc_start: 0.5359 (OUTLIER) cc_final: 0.4907 (m-70) REVERT: B 284 TYR cc_start: 0.3033 (OUTLIER) cc_final: 0.2781 (m-80) REVERT: B 356 ILE cc_start: 0.6452 (OUTLIER) cc_final: 0.6243 (mp) REVERT: B 397 ARG cc_start: 0.4598 (OUTLIER) cc_final: 0.4380 (ttt-90) REVERT: B 401 GLN cc_start: 0.4741 (OUTLIER) cc_final: 0.4398 (tm-30) REVERT: B 459 PHE cc_start: 0.6244 (t80) cc_final: 0.6011 (t80) REVERT: B 502 PHE cc_start: 0.6154 (OUTLIER) cc_final: 0.5794 (p90) REVERT: C 233 PHE cc_start: 0.1288 (OUTLIER) cc_final: 0.0942 (t80) REVERT: C 280 ASP cc_start: 0.4619 (t0) cc_final: 0.4305 (m-30) REVERT: C 497 LEU cc_start: 0.4129 (OUTLIER) cc_final: 0.3760 (mt) REVERT: C 542 LYS cc_start: 0.4887 (OUTLIER) cc_final: 0.4498 (ttmm) REVERT: D 49 PHE cc_start: 0.6230 (OUTLIER) cc_final: 0.5730 (t80) REVERT: D 99 THR cc_start: 0.6710 (OUTLIER) cc_final: 0.6492 (m) REVERT: D 126 ARG cc_start: 0.6398 (tpt-90) cc_final: 0.6181 (mtt-85) REVERT: D 150 HIS cc_start: 0.5296 (OUTLIER) cc_final: 0.4835 (m-70) REVERT: D 284 TYR cc_start: 0.2897 (OUTLIER) cc_final: 0.2635 (m-80) REVERT: D 379 SER cc_start: 0.7549 (OUTLIER) cc_final: 0.7340 (m) REVERT: D 502 PHE cc_start: 0.6299 (OUTLIER) cc_final: 0.5823 (p90) outliers start: 730 outliers final: 387 residues processed: 835 average time/residue: 0.2958 time to fit residues: 307.7173 Evaluate side-chains 599 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 409 poor density : 190 time to evaluate : 0.492 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 33 TYR Chi-restraints excluded: chain A residue 38 VAL Chi-restraints excluded: chain A residue 40 PRO Chi-restraints excluded: chain A residue 44 CYS Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 49 PHE Chi-restraints excluded: chain A residue 50 GLN Chi-restraints excluded: chain A residue 51 HIS Chi-restraints excluded: chain A residue 53 LEU Chi-restraints excluded: chain A residue 56 PHE Chi-restraints excluded: chain A residue 60 ILE Chi-restraints excluded: chain A residue 74 HIS Chi-restraints excluded: chain A residue 78 MET Chi-restraints excluded: chain A residue 82 LEU Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 98 THR Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 102 ILE Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 108 GLN Chi-restraints excluded: chain A residue 121 ILE Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 135 ILE Chi-restraints excluded: chain A residue 136 TYR Chi-restraints excluded: chain A residue 139 TRP Chi-restraints excluded: chain A residue 149 TRP Chi-restraints excluded: chain A residue 152 ARG Chi-restraints excluded: chain A residue 153 ILE Chi-restraints excluded: chain A residue 165 VAL Chi-restraints excluded: chain A residue 166 VAL Chi-restraints excluded: chain A residue 167 GLU Chi-restraints excluded: chain A residue 170 ILE Chi-restraints excluded: chain A residue 176 PRO Chi-restraints excluded: chain A residue 182 TYR Chi-restraints excluded: chain A residue 188 VAL Chi-restraints excluded: chain A residue 195 ILE Chi-restraints excluded: chain A residue 197 LEU Chi-restraints excluded: chain A residue 206 ARG Chi-restraints excluded: chain A residue 221 ILE Chi-restraints excluded: chain A residue 223 LEU Chi-restraints excluded: chain A residue 225 SER Chi-restraints excluded: chain A residue 226 GLN Chi-restraints excluded: chain A residue 231 LEU Chi-restraints excluded: chain A residue 257 ILE Chi-restraints excluded: chain A residue 261 ILE Chi-restraints excluded: chain A residue 265 TRP Chi-restraints excluded: chain A residue 279 THR Chi-restraints excluded: chain A residue 290 THR Chi-restraints excluded: chain A residue 293 ARG Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 306 PRO Chi-restraints excluded: chain A residue 308 PRO Chi-restraints excluded: chain A residue 310 GLN Chi-restraints excluded: chain A residue 311 TRP Chi-restraints excluded: chain A residue 321 VAL Chi-restraints excluded: chain A residue 332 ILE Chi-restraints excluded: chain A residue 336 ILE Chi-restraints excluded: chain A residue 342 CYS Chi-restraints excluded: chain A residue 353 VAL Chi-restraints excluded: chain A residue 354 HIS Chi-restraints excluded: chain A residue 357 ASN Chi-restraints excluded: chain A residue 358 ARG Chi-restraints excluded: chain A residue 360 ILE Chi-restraints excluded: chain A residue 363 GLU Chi-restraints excluded: chain A residue 365 ILE Chi-restraints excluded: chain A residue 368 ILE Chi-restraints excluded: chain A residue 380 THR Chi-restraints excluded: chain A residue 384 PRO Chi-restraints excluded: chain A residue 386 ILE Chi-restraints excluded: chain A residue 389 LEU Chi-restraints excluded: chain A residue 392 THR Chi-restraints excluded: chain A residue 398 ARG Chi-restraints excluded: chain A residue 399 VAL Chi-restraints excluded: chain A residue 406 ILE Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 426 PRO Chi-restraints excluded: chain A residue 432 PHE Chi-restraints excluded: chain A residue 439 ILE Chi-restraints excluded: chain A residue 440 THR Chi-restraints excluded: chain A residue 446 ASN Chi-restraints excluded: chain A residue 448 GLN Chi-restraints excluded: chain A residue 457 ASN Chi-restraints excluded: chain A residue 459 PHE Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 463 PHE Chi-restraints excluded: chain A residue 465 MET Chi-restraints excluded: chain A residue 471 LEU Chi-restraints excluded: chain A residue 472 PRO Chi-restraints excluded: chain A residue 475 LEU Chi-restraints excluded: chain A residue 479 PRO Chi-restraints excluded: chain A residue 497 LEU Chi-restraints excluded: chain A residue 501 MET Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 515 VAL Chi-restraints excluded: chain A residue 527 TRP Chi-restraints excluded: chain A residue 542 LYS Chi-restraints excluded: chain A residue 545 ASP Chi-restraints excluded: chain A residue 546 PHE Chi-restraints excluded: chain A residue 558 PHE Chi-restraints excluded: chain A residue 560 LYS Chi-restraints excluded: chain A residue 563 PRO Chi-restraints excluded: chain A residue 564 ILE Chi-restraints excluded: chain A residue 565 CYS Chi-restraints excluded: chain B residue 31 MET Chi-restraints excluded: chain B residue 33 TYR Chi-restraints excluded: chain B residue 39 PRO Chi-restraints excluded: chain B residue 40 PRO Chi-restraints excluded: chain B residue 44 CYS Chi-restraints excluded: chain B residue 45 ILE Chi-restraints excluded: chain B residue 49 PHE Chi-restraints excluded: chain B residue 50 GLN Chi-restraints excluded: chain B residue 51 HIS Chi-restraints excluded: chain B residue 55 CYS Chi-restraints excluded: chain B residue 60 ILE Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 85 THR Chi-restraints excluded: chain B residue 88 THR Chi-restraints excluded: chain B residue 97 GLN Chi-restraints excluded: chain B residue 98 THR Chi-restraints excluded: chain B residue 99 THR Chi-restraints excluded: chain B residue 106 LEU Chi-restraints excluded: chain B residue 117 PRO Chi-restraints excluded: chain B residue 119 LYS Chi-restraints excluded: chain B residue 121 ILE Chi-restraints excluded: chain B residue 130 PRO Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 149 TRP Chi-restraints excluded: chain B residue 150 HIS Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain B residue 160 ILE Chi-restraints excluded: chain B residue 162 VAL Chi-restraints excluded: chain B residue 167 GLU Chi-restraints excluded: chain B residue 176 PRO Chi-restraints excluded: chain B residue 186 LEU Chi-restraints excluded: chain B residue 190 PRO Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 195 ILE Chi-restraints excluded: chain B residue 199 VAL Chi-restraints excluded: chain B residue 200 PHE Chi-restraints excluded: chain B residue 201 GLN Chi-restraints excluded: chain B residue 211 TRP Chi-restraints excluded: chain B residue 214 SER Chi-restraints excluded: chain B residue 221 ILE Chi-restraints excluded: chain B residue 222 ILE Chi-restraints excluded: chain B residue 226 GLN Chi-restraints excluded: chain B residue 229 ARG Chi-restraints excluded: chain B residue 250 GLN Chi-restraints excluded: chain B residue 252 PHE Chi-restraints excluded: chain B residue 268 CYS Chi-restraints excluded: chain B residue 269 TYR Chi-restraints excluded: chain B residue 284 TYR Chi-restraints excluded: chain B residue 301 PRO Chi-restraints excluded: chain B residue 306 PRO Chi-restraints excluded: chain B residue 308 PRO Chi-restraints excluded: chain B residue 311 TRP Chi-restraints excluded: chain B residue 313 LEU Chi-restraints excluded: chain B residue 316 VAL Chi-restraints excluded: chain B residue 317 THR Chi-restraints excluded: chain B residue 321 VAL Chi-restraints excluded: chain B residue 325 PHE Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 334 GLU Chi-restraints excluded: chain B residue 335 SER Chi-restraints excluded: chain B residue 336 ILE Chi-restraints excluded: chain B residue 338 ASP Chi-restraints excluded: chain B residue 339 TYR Chi-restraints excluded: chain B residue 340 TYR Chi-restraints excluded: chain B residue 345 LEU Chi-restraints excluded: chain B residue 356 ILE Chi-restraints excluded: chain B residue 361 PHE Chi-restraints excluded: chain B residue 366 CYS Chi-restraints excluded: chain B residue 380 THR Chi-restraints excluded: chain B residue 384 PRO Chi-restraints excluded: chain B residue 386 ILE Chi-restraints excluded: chain B residue 389 LEU Chi-restraints excluded: chain B residue 397 ARG Chi-restraints excluded: chain B residue 398 ARG Chi-restraints excluded: chain B residue 401 GLN Chi-restraints excluded: chain B residue 407 MET Chi-restraints excluded: chain B residue 409 VAL Chi-restraints excluded: chain B residue 413 ILE Chi-restraints excluded: chain B residue 419 LEU Chi-restraints excluded: chain B residue 426 PRO Chi-restraints excluded: chain B residue 427 ILE Chi-restraints excluded: chain B residue 438 MET Chi-restraints excluded: chain B residue 455 SER Chi-restraints excluded: chain B residue 464 SER Chi-restraints excluded: chain B residue 465 MET Chi-restraints excluded: chain B residue 466 PHE Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 472 PRO Chi-restraints excluded: chain B residue 473 ASN Chi-restraints excluded: chain B residue 496 LEU Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 501 MET Chi-restraints excluded: chain B residue 502 PHE Chi-restraints excluded: chain B residue 506 CYS Chi-restraints excluded: chain B residue 509 PHE Chi-restraints excluded: chain B residue 516 PRO Chi-restraints excluded: chain B residue 519 PRO Chi-restraints excluded: chain B residue 542 LYS Chi-restraints excluded: chain B residue 569 LYS Chi-restraints excluded: chain C residue 33 TYR Chi-restraints excluded: chain C residue 38 VAL Chi-restraints excluded: chain C residue 40 PRO Chi-restraints excluded: chain C residue 44 CYS Chi-restraints excluded: chain C residue 47 LEU Chi-restraints excluded: chain C residue 49 PHE Chi-restraints excluded: chain C residue 51 HIS Chi-restraints excluded: chain C residue 52 TYR Chi-restraints excluded: chain C residue 53 LEU Chi-restraints excluded: chain C residue 60 ILE Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 72 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 87 PHE Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 93 THR Chi-restraints excluded: chain C residue 102 ILE Chi-restraints excluded: chain C residue 106 LEU Chi-restraints excluded: chain C residue 108 GLN Chi-restraints excluded: chain C residue 114 PHE Chi-restraints excluded: chain C residue 121 ILE Chi-restraints excluded: chain C residue 139 TRP Chi-restraints excluded: chain C residue 145 THR Chi-restraints excluded: chain C residue 152 ARG Chi-restraints excluded: chain C residue 153 ILE Chi-restraints excluded: chain C residue 165 VAL Chi-restraints excluded: chain C residue 167 GLU Chi-restraints excluded: chain C residue 176 PRO Chi-restraints excluded: chain C residue 182 TYR Chi-restraints excluded: chain C residue 188 VAL Chi-restraints excluded: chain C residue 195 ILE Chi-restraints excluded: chain C residue 197 LEU Chi-restraints excluded: chain C residue 206 ARG Chi-restraints excluded: chain C residue 221 ILE Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 226 GLN Chi-restraints excluded: chain C residue 231 LEU Chi-restraints excluded: chain C residue 233 PHE Chi-restraints excluded: chain C residue 257 ILE Chi-restraints excluded: chain C residue 261 ILE Chi-restraints excluded: chain C residue 265 TRP Chi-restraints excluded: chain C residue 266 LEU Chi-restraints excluded: chain C residue 268 CYS Chi-restraints excluded: chain C residue 279 THR Chi-restraints excluded: chain C residue 293 ARG Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 306 PRO Chi-restraints excluded: chain C residue 308 PRO Chi-restraints excluded: chain C residue 311 TRP Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 335 SER Chi-restraints excluded: chain C residue 342 CYS Chi-restraints excluded: chain C residue 352 PRO Chi-restraints excluded: chain C residue 353 VAL Chi-restraints excluded: chain C residue 354 HIS Chi-restraints excluded: chain C residue 357 ASN Chi-restraints excluded: chain C residue 358 ARG Chi-restraints excluded: chain C residue 360 ILE Chi-restraints excluded: chain C residue 363 GLU Chi-restraints excluded: chain C residue 365 ILE Chi-restraints excluded: chain C residue 368 ILE Chi-restraints excluded: chain C residue 384 PRO Chi-restraints excluded: chain C residue 389 LEU Chi-restraints excluded: chain C residue 391 ILE Chi-restraints excluded: chain C residue 392 THR Chi-restraints excluded: chain C residue 399 VAL Chi-restraints excluded: chain C residue 406 ILE Chi-restraints excluded: chain C residue 417 THR Chi-restraints excluded: chain C residue 426 PRO Chi-restraints excluded: chain C residue 432 PHE Chi-restraints excluded: chain C residue 459 PHE Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 463 PHE Chi-restraints excluded: chain C residue 465 MET Chi-restraints excluded: chain C residue 471 LEU Chi-restraints excluded: chain C residue 472 PRO Chi-restraints excluded: chain C residue 475 LEU Chi-restraints excluded: chain C residue 479 PRO Chi-restraints excluded: chain C residue 492 ILE Chi-restraints excluded: chain C residue 497 LEU Chi-restraints excluded: chain C residue 498 THR Chi-restraints excluded: chain C residue 500 GLU Chi-restraints excluded: chain C residue 501 MET Chi-restraints excluded: chain C residue 503 VAL Chi-restraints excluded: chain C residue 510 ILE Chi-restraints excluded: chain C residue 515 VAL Chi-restraints excluded: chain C residue 520 GLU Chi-restraints excluded: chain C residue 524 LEU Chi-restraints excluded: chain C residue 527 TRP Chi-restraints excluded: chain C residue 542 LYS Chi-restraints excluded: chain C residue 545 ASP Chi-restraints excluded: chain C residue 546 PHE Chi-restraints excluded: chain C residue 558 PHE Chi-restraints excluded: chain C residue 560 LYS Chi-restraints excluded: chain C residue 563 PRO Chi-restraints excluded: chain C residue 564 ILE Chi-restraints excluded: chain C residue 565 CYS Chi-restraints excluded: chain D residue 33 TYR Chi-restraints excluded: chain D residue 39 PRO Chi-restraints excluded: chain D residue 40 PRO Chi-restraints excluded: chain D residue 44 CYS Chi-restraints excluded: chain D residue 45 ILE Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 49 PHE Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 51 HIS Chi-restraints excluded: chain D residue 54 THR Chi-restraints excluded: chain D residue 60 ILE Chi-restraints excluded: chain D residue 74 HIS Chi-restraints excluded: chain D residue 77 HIS Chi-restraints excluded: chain D residue 78 MET Chi-restraints excluded: chain D residue 85 THR Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 97 GLN Chi-restraints excluded: chain D residue 99 THR Chi-restraints excluded: chain D residue 106 LEU Chi-restraints excluded: chain D residue 117 PRO Chi-restraints excluded: chain D residue 121 ILE Chi-restraints excluded: chain D residue 122 LEU Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 130 PRO Chi-restraints excluded: chain D residue 150 HIS Chi-restraints excluded: chain D residue 155 GLU Chi-restraints excluded: chain D residue 157 GLN Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 167 GLU Chi-restraints excluded: chain D residue 172 LEU Chi-restraints excluded: chain D residue 176 PRO Chi-restraints excluded: chain D residue 180 LEU Chi-restraints excluded: chain D residue 186 LEU Chi-restraints excluded: chain D residue 190 PRO Chi-restraints excluded: chain D residue 192 VAL Chi-restraints excluded: chain D residue 194 LEU Chi-restraints excluded: chain D residue 195 ILE Chi-restraints excluded: chain D residue 199 VAL Chi-restraints excluded: chain D residue 200 PHE Chi-restraints excluded: chain D residue 201 GLN Chi-restraints excluded: chain D residue 210 HIS Chi-restraints excluded: chain D residue 211 TRP Chi-restraints excluded: chain D residue 214 SER Chi-restraints excluded: chain D residue 221 ILE Chi-restraints excluded: chain D residue 222 ILE Chi-restraints excluded: chain D residue 229 ARG Chi-restraints excluded: chain D residue 250 GLN Chi-restraints excluded: chain D residue 252 PHE Chi-restraints excluded: chain D residue 255 PHE Chi-restraints excluded: chain D residue 268 CYS Chi-restraints excluded: chain D residue 269 TYR Chi-restraints excluded: chain D residue 284 TYR Chi-restraints excluded: chain D residue 301 PRO Chi-restraints excluded: chain D residue 306 PRO Chi-restraints excluded: chain D residue 308 PRO Chi-restraints excluded: chain D residue 313 LEU Chi-restraints excluded: chain D residue 316 VAL Chi-restraints excluded: chain D residue 317 THR Chi-restraints excluded: chain D residue 321 VAL Chi-restraints excluded: chain D residue 326 SER Chi-restraints excluded: chain D residue 328 THR Chi-restraints excluded: chain D residue 329 LEU Chi-restraints excluded: chain D residue 332 ILE Chi-restraints excluded: chain D residue 335 SER Chi-restraints excluded: chain D residue 336 ILE Chi-restraints excluded: chain D residue 340 TYR Chi-restraints excluded: chain D residue 344 ARG Chi-restraints excluded: chain D residue 361 PHE Chi-restraints excluded: chain D residue 366 CYS Chi-restraints excluded: chain D residue 372 LEU Chi-restraints excluded: chain D residue 379 SER Chi-restraints excluded: chain D residue 380 THR Chi-restraints excluded: chain D residue 384 PRO Chi-restraints excluded: chain D residue 385 ASN Chi-restraints excluded: chain D residue 386 ILE Chi-restraints excluded: chain D residue 389 LEU Chi-restraints excluded: chain D residue 396 SER Chi-restraints excluded: chain D residue 398 ARG Chi-restraints excluded: chain D residue 407 MET Chi-restraints excluded: chain D residue 409 VAL Chi-restraints excluded: chain D residue 419 LEU Chi-restraints excluded: chain D residue 426 PRO Chi-restraints excluded: chain D residue 427 ILE Chi-restraints excluded: chain D residue 431 MET Chi-restraints excluded: chain D residue 454 SER Chi-restraints excluded: chain D residue 455 SER Chi-restraints excluded: chain D residue 457 ASN Chi-restraints excluded: chain D residue 464 SER Chi-restraints excluded: chain D residue 465 MET Chi-restraints excluded: chain D residue 466 PHE Chi-restraints excluded: chain D residue 470 THR Chi-restraints excluded: chain D residue 472 PRO Chi-restraints excluded: chain D residue 473 ASN Chi-restraints excluded: chain D residue 493 LEU Chi-restraints excluded: chain D residue 495 VAL Chi-restraints excluded: chain D residue 498 THR Chi-restraints excluded: chain D residue 501 MET Chi-restraints excluded: chain D residue 502 PHE Chi-restraints excluded: chain D residue 511 LEU Chi-restraints excluded: chain D residue 516 PRO Chi-restraints excluded: chain D residue 519 PRO Chi-restraints excluded: chain D residue 521 GLU Chi-restraints excluded: chain D residue 528 LYS Chi-restraints excluded: chain D residue 542 LYS Chi-restraints excluded: chain D residue 546 PHE Chi-restraints excluded: chain D residue 565 CYS Chi-restraints excluded: chain D residue 569 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 51 optimal weight: 5.9990 chunk 132 optimal weight: 50.0000 chunk 37 optimal weight: 5.9990 chunk 118 optimal weight: 50.0000 chunk 61 optimal weight: 8.9990 chunk 13 optimal weight: 50.0000 chunk 73 optimal weight: 30.0000 chunk 171 optimal weight: 50.0000 chunk 191 optimal weight: 50.0000 chunk 89 optimal weight: 50.0000 chunk 156 optimal weight: 20.0000 overall best weight: 14.1994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 473 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 478 ASN ** A 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 448 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 453 ASN ** B 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 478 ASN C 491 GLN ** C 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 401 GLN ** D 448 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 478 ASN ** 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 = 0.5270 r_free = 0.5270 target = 0.337867 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 71)----------------| | r_work = 0.5196 r_free = 0.5196 target = 0.326745 restraints weight = 28526.352| |-----------------------------------------------------------------------------| r_work (start): 0.5190 rms_B_bonded: 1.83 r_work: 0.5086 rms_B_bonded: 2.69 restraints_weight: 0.5000 r_work (final): 0.5086 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.5081 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.5081 r_free = 0.5081 target_work(ls_wunit_k1) = 0.311 | | occupancies: max = 1.00 min = 0.51 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.5081 r_free = 0.5081 target_work(ls_wunit_k1) = 0.311 | | occupancies: max = 1.00 min = 0.73 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 4 (10 function evaluations) r_final: 0.5081 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3856 moved from start: 2.5250 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.098 2.913 19411 Z= 6.316 Angle : 9.963 99.144 29828 Z= 5.987 Chirality : 0.439 4.322 2928 Planarity : 0.063 0.348 2712 Dihedral : 37.366 178.962 4534 Min Nonbonded Distance : 1.133 Molprobity Statistics. All-atom Clashscore : 605.05 Ramachandran Plot: Outliers : 44.55 % Allowed : 31.49 % Favored : 23.96 % Rotamer: Outliers : 40.50 % Allowed : 22.92 % Favored : 36.58 % Cbeta Deviations : 58.05 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 63.64 % Twisted General : 56.09 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -9.46 (0.07), residues: 2020 helix: -5.55 (0.03), residues: 634 sheet: None (None), residues: 0 loop : -7.29 (0.08), residues: 1386 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.043 0.006 ARG B 229 TYR 0.108 0.017 TYR B 52 PHE 0.209 0.020 PHE A 112 TRP 0.122 0.019 TRP B 149 HIS 0.093 0.018 HIS C 354 Details of bonding type rmsd/Z covalent geometry : bond 0.08680 / 5.32 (17336) covalent geometry : angle 8.51582 / 5.39 (23676) SS BOND : bond 0.04965 / 3.20 ( 28) SS BOND : angle 10.06684 / 5.95 ( 56) hydrogen bonds : bond 0.90880 / 61.10 ( 968) hydrogen bonds : angle 27.79123 / 20.11 ( 2844) Misc. bond : bond 0.01759 / 1.03 ( 15) link_TRANS : bond 0.16555 / 11.11 ( 2032) link_TRANS : angle 14.25218 / 9.87 ( 6096) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 865 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 682 poor density : 183 time to evaluate : 0.550 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 112 PHE cc_start: 0.4667 (OUTLIER) cc_final: 0.4280 (t80) REVERT: A 122 LEU cc_start: 0.1767 (OUTLIER) cc_final: 0.1143 (tp) REVERT: A 147 HIS cc_start: 0.5463 (OUTLIER) cc_final: 0.5253 (p-80) REVERT: A 183 ILE cc_start: 0.0848 (OUTLIER) cc_final: 0.0366 (mm) REVERT: A 227 TYR cc_start: 0.4108 (OUTLIER) cc_final: 0.3435 (p90) REVERT: A 233 PHE cc_start: 0.0430 (OUTLIER) cc_final: -0.0212 (t80) REVERT: A 336 ILE cc_start: 0.5690 (OUTLIER) cc_final: 0.5335 (mt) REVERT: A 527 TRP cc_start: 0.4612 (OUTLIER) cc_final: 0.3042 (t60) REVERT: B 49 PHE cc_start: 0.5919 (OUTLIER) cc_final: 0.5525 (t80) REVERT: B 51 HIS cc_start: 0.5940 (OUTLIER) cc_final: 0.5517 (t-90) REVERT: B 190 PRO cc_start: 0.5785 (OUTLIER) cc_final: 0.5411 (Cg_endo) REVERT: B 197 LEU cc_start: 0.4646 (OUTLIER) cc_final: 0.4292 (pp) REVERT: B 338 ASP cc_start: 0.7065 (OUTLIER) cc_final: 0.6795 (t0) REVERT: B 467 PHE cc_start: 0.5421 (OUTLIER) cc_final: 0.4903 (m-10) REVERT: B 499 THR cc_start: 0.6503 (OUTLIER) cc_final: 0.6267 (m) REVERT: B 522 ARG cc_start: 0.2415 (OUTLIER) cc_final: 0.2200 (mtp85) REVERT: C 74 HIS cc_start: 0.5960 (OUTLIER) cc_final: 0.5756 (m-70) REVERT: C 79 VAL cc_start: 0.6732 (OUTLIER) cc_final: 0.6529 (t) REVERT: C 234 LEU cc_start: 0.0029 (OUTLIER) cc_final: -0.0348 (tt) REVERT: C 336 ILE cc_start: 0.5604 (OUTLIER) cc_final: 0.5338 (mt) REVERT: C 458 LEU cc_start: 0.6962 (OUTLIER) cc_final: 0.6433 (tt) REVERT: D 51 HIS cc_start: 0.6028 (OUTLIER) cc_final: 0.5715 (t-90) REVERT: D 66 LEU cc_start: 0.6431 (OUTLIER) cc_final: 0.6056 (mt) REVERT: D 85 THR cc_start: 0.6450 (OUTLIER) cc_final: 0.6222 (m) REVERT: D 150 HIS cc_start: 0.4424 (OUTLIER) cc_final: 0.4036 (m-70) REVERT: D 186 LEU cc_start: 0.4482 (OUTLIER) cc_final: 0.4038 (mp) REVERT: D 356 ILE cc_start: 0.5883 (OUTLIER) cc_final: 0.5616 (mp) REVERT: D 379 SER cc_start: 0.7081 (OUTLIER) cc_final: 0.6803 (m) REVERT: D 444 LEU cc_start: 0.5107 (OUTLIER) cc_final: 0.4900 (tp) REVERT: D 467 PHE cc_start: 0.5166 (OUTLIER) cc_final: 0.4738 (m-10) REVERT: D 502 PHE cc_start: 0.4627 (OUTLIER) cc_final: 0.4416 (p90) REVERT: D 509 PHE cc_start: 0.3499 (OUTLIER) cc_final: 0.2997 (t80) REVERT: D 544 TYR cc_start: 0.3087 (m-80) cc_final: 0.2659 (m-80) REVERT: D 550 MET cc_start: 0.4949 (mtt) cc_final: 0.4665 (ttm) outliers start: 682 outliers final: 351 residues processed: 782 average time/residue: 0.3022 time to fit residues: 294.6183 Evaluate side-chains 545 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 383 poor density : 162 time to evaluate : 0.517 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 33 TYR Chi-restraints excluded: chain A residue 38 VAL Chi-restraints excluded: chain A residue 40 PRO Chi-restraints excluded: chain A residue 45 ILE Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 50 GLN Chi-restraints excluded: chain A residue 51 HIS Chi-restraints excluded: chain A residue 52 TYR Chi-restraints excluded: chain A residue 53 LEU Chi-restraints excluded: chain A residue 57 SER Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 72 VAL Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 97 GLN Chi-restraints excluded: chain A residue 102 ILE Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 112 PHE Chi-restraints excluded: chain A residue 114 PHE Chi-restraints excluded: chain A residue 122 LEU Chi-restraints excluded: chain A residue 135 ILE Chi-restraints excluded: chain A residue 147 HIS Chi-restraints excluded: chain A residue 149 TRP Chi-restraints excluded: chain A residue 152 ARG Chi-restraints excluded: chain A residue 153 ILE Chi-restraints excluded: chain A residue 163 SER Chi-restraints excluded: chain A residue 167 GLU Chi-restraints excluded: chain A residue 169 VAL Chi-restraints excluded: chain A residue 176 PRO Chi-restraints excluded: chain A residue 183 ILE Chi-restraints excluded: chain A residue 187 THR Chi-restraints excluded: chain A residue 188 VAL Chi-restraints excluded: chain A residue 197 LEU Chi-restraints excluded: chain A residue 206 ARG Chi-restraints excluded: chain A residue 221 ILE Chi-restraints excluded: chain A residue 224 PHE Chi-restraints excluded: chain A residue 225 SER Chi-restraints excluded: chain A residue 226 GLN Chi-restraints excluded: chain A residue 227 TYR Chi-restraints excluded: chain A residue 233 PHE Chi-restraints excluded: chain A residue 257 ILE Chi-restraints excluded: chain A residue 261 ILE Chi-restraints excluded: chain A residue 265 TRP Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 267 LEU Chi-restraints excluded: chain A residue 273 LEU Chi-restraints excluded: chain A residue 287 GLN Chi-restraints excluded: chain A residue 306 PRO Chi-restraints excluded: chain A residue 308 PRO Chi-restraints excluded: chain A residue 311 TRP Chi-restraints excluded: chain A residue 321 VAL Chi-restraints excluded: chain A residue 336 ILE Chi-restraints excluded: chain A residue 342 CYS Chi-restraints excluded: chain A residue 358 ARG Chi-restraints excluded: chain A residue 360 ILE Chi-restraints excluded: chain A residue 367 CYS Chi-restraints excluded: chain A residue 368 ILE Chi-restraints excluded: chain A residue 369 ILE Chi-restraints excluded: chain A residue 380 THR Chi-restraints excluded: chain A residue 384 PRO Chi-restraints excluded: chain A residue 389 LEU Chi-restraints excluded: chain A residue 392 THR Chi-restraints excluded: chain A residue 399 VAL Chi-restraints excluded: chain A residue 413 ILE Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 419 LEU Chi-restraints excluded: chain A residue 426 PRO Chi-restraints excluded: chain A residue 432 PHE Chi-restraints excluded: chain A residue 440 THR Chi-restraints excluded: chain A residue 446 ASN Chi-restraints excluded: chain A residue 457 ASN Chi-restraints excluded: chain A residue 463 PHE Chi-restraints excluded: chain A residue 465 MET Chi-restraints excluded: chain A residue 471 LEU Chi-restraints excluded: chain A residue 479 PRO Chi-restraints excluded: chain A residue 499 THR Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 526 GLN Chi-restraints excluded: chain A residue 527 TRP Chi-restraints excluded: chain A residue 528 LYS Chi-restraints excluded: chain A residue 545 ASP Chi-restraints excluded: chain A residue 546 PHE Chi-restraints excluded: chain A residue 562 ILE Chi-restraints excluded: chain A residue 563 PRO Chi-restraints excluded: chain A residue 564 ILE Chi-restraints excluded: chain A residue 565 CYS Chi-restraints excluded: chain B residue 33 TYR Chi-restraints excluded: chain B residue 39 PRO Chi-restraints excluded: chain B residue 42 TYR Chi-restraints excluded: chain B residue 45 ILE Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 49 PHE Chi-restraints excluded: chain B residue 50 GLN Chi-restraints excluded: chain B residue 51 HIS Chi-restraints excluded: chain B residue 74 HIS Chi-restraints excluded: chain B residue 88 THR Chi-restraints excluded: chain B residue 89 CYS Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 97 GLN Chi-restraints excluded: chain B residue 117 PRO Chi-restraints excluded: chain B residue 121 ILE Chi-restraints excluded: chain B residue 130 PRO Chi-restraints excluded: chain B residue 149 TRP Chi-restraints excluded: chain B residue 154 ARG Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 160 ILE Chi-restraints excluded: chain B residue 162 VAL Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain B residue 167 GLU Chi-restraints excluded: chain B residue 176 PRO Chi-restraints excluded: chain B residue 179 LEU Chi-restraints excluded: chain B residue 186 LEU Chi-restraints excluded: chain B residue 188 VAL Chi-restraints excluded: chain B residue 190 PRO Chi-restraints excluded: chain B residue 195 ILE Chi-restraints excluded: chain B residue 197 LEU Chi-restraints excluded: chain B residue 200 PHE Chi-restraints excluded: chain B residue 201 GLN Chi-restraints excluded: chain B residue 214 SER Chi-restraints excluded: chain B residue 221 ILE Chi-restraints excluded: chain B residue 222 ILE Chi-restraints excluded: chain B residue 229 ARG Chi-restraints excluded: chain B residue 234 LEU Chi-restraints excluded: chain B residue 250 GLN Chi-restraints excluded: chain B residue 252 PHE Chi-restraints excluded: chain B residue 268 CYS Chi-restraints excluded: chain B residue 284 TYR Chi-restraints excluded: chain B residue 289 ARG Chi-restraints excluded: chain B residue 301 PRO Chi-restraints excluded: chain B residue 306 PRO Chi-restraints excluded: chain B residue 308 PRO Chi-restraints excluded: chain B residue 313 LEU Chi-restraints excluded: chain B residue 325 PHE Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 334 GLU Chi-restraints excluded: chain B residue 336 ILE Chi-restraints excluded: chain B residue 338 ASP Chi-restraints excluded: chain B residue 339 TYR Chi-restraints excluded: chain B residue 340 TYR Chi-restraints excluded: chain B residue 344 ARG Chi-restraints excluded: chain B residue 366 CYS Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain B residue 377 ASN Chi-restraints excluded: chain B residue 384 PRO Chi-restraints excluded: chain B residue 385 ASN Chi-restraints excluded: chain B residue 386 ILE Chi-restraints excluded: chain B residue 396 SER Chi-restraints excluded: chain B residue 397 ARG Chi-restraints excluded: chain B residue 407 MET Chi-restraints excluded: chain B residue 416 PHE Chi-restraints excluded: chain B residue 426 PRO Chi-restraints excluded: chain B residue 427 ILE Chi-restraints excluded: chain B residue 438 MET Chi-restraints excluded: chain B residue 439 ILE Chi-restraints excluded: chain B residue 456 ARG Chi-restraints excluded: chain B residue 465 MET Chi-restraints excluded: chain B residue 466 PHE Chi-restraints excluded: chain B residue 467 PHE Chi-restraints excluded: chain B residue 469 LEU Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 472 PRO Chi-restraints excluded: chain B residue 473 ASN Chi-restraints excluded: chain B residue 496 LEU Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 501 MET Chi-restraints excluded: chain B residue 507 LEU Chi-restraints excluded: chain B residue 509 PHE Chi-restraints excluded: chain B residue 514 THR Chi-restraints excluded: chain B residue 516 PRO Chi-restraints excluded: chain B residue 519 PRO Chi-restraints excluded: chain B residue 522 ARG Chi-restraints excluded: chain B residue 526 GLN Chi-restraints excluded: chain B residue 556 ILE Chi-restraints excluded: chain B residue 569 LYS Chi-restraints excluded: chain C residue 33 TYR Chi-restraints excluded: chain C residue 37 ASP Chi-restraints excluded: chain C residue 38 VAL Chi-restraints excluded: chain C residue 40 PRO Chi-restraints excluded: chain C residue 45 ILE Chi-restraints excluded: chain C residue 47 LEU Chi-restraints excluded: chain C residue 49 PHE Chi-restraints excluded: chain C residue 50 GLN Chi-restraints excluded: chain C residue 51 HIS Chi-restraints excluded: chain C residue 52 TYR Chi-restraints excluded: chain C residue 53 LEU Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 72 VAL Chi-restraints excluded: chain C residue 74 HIS Chi-restraints excluded: chain C residue 75 ASP Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 87 PHE Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 93 THR Chi-restraints excluded: chain C residue 97 GLN Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain C residue 102 ILE Chi-restraints excluded: chain C residue 112 PHE Chi-restraints excluded: chain C residue 114 PHE Chi-restraints excluded: chain C residue 115 LEU Chi-restraints excluded: chain C residue 121 ILE Chi-restraints excluded: chain C residue 139 TRP Chi-restraints excluded: chain C residue 145 THR Chi-restraints excluded: chain C residue 152 ARG Chi-restraints excluded: chain C residue 153 ILE Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 168 VAL Chi-restraints excluded: chain C residue 169 VAL Chi-restraints excluded: chain C residue 172 LEU Chi-restraints excluded: chain C residue 176 PRO Chi-restraints excluded: chain C residue 188 VAL Chi-restraints excluded: chain C residue 195 ILE Chi-restraints excluded: chain C residue 197 LEU Chi-restraints excluded: chain C residue 206 ARG Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 221 ILE Chi-restraints excluded: chain C residue 224 PHE Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 226 GLN Chi-restraints excluded: chain C residue 231 LEU Chi-restraints excluded: chain C residue 234 LEU Chi-restraints excluded: chain C residue 261 ILE Chi-restraints excluded: chain C residue 265 TRP Chi-restraints excluded: chain C residue 267 LEU Chi-restraints excluded: chain C residue 273 LEU Chi-restraints excluded: chain C residue 293 ARG Chi-restraints excluded: chain C residue 306 PRO Chi-restraints excluded: chain C residue 307 TYR Chi-restraints excluded: chain C residue 308 PRO Chi-restraints excluded: chain C residue 311 TRP Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 324 MET Chi-restraints excluded: chain C residue 333 ILE Chi-restraints excluded: chain C residue 335 SER Chi-restraints excluded: chain C residue 336 ILE Chi-restraints excluded: chain C residue 342 CYS Chi-restraints excluded: chain C residue 358 ARG Chi-restraints excluded: chain C residue 360 ILE Chi-restraints excluded: chain C residue 367 CYS Chi-restraints excluded: chain C residue 368 ILE Chi-restraints excluded: chain C residue 369 ILE Chi-restraints excluded: chain C residue 373 LEU Chi-restraints excluded: chain C residue 380 THR Chi-restraints excluded: chain C residue 384 PRO Chi-restraints excluded: chain C residue 391 ILE Chi-restraints excluded: chain C residue 392 THR Chi-restraints excluded: chain C residue 399 VAL Chi-restraints excluded: chain C residue 401 GLN Chi-restraints excluded: chain C residue 406 ILE Chi-restraints excluded: chain C residue 413 ILE Chi-restraints excluded: chain C residue 417 THR Chi-restraints excluded: chain C residue 426 PRO Chi-restraints excluded: chain C residue 428 LEU Chi-restraints excluded: chain C residue 432 PHE Chi-restraints excluded: chain C residue 434 THR Chi-restraints excluded: chain C residue 436 PHE Chi-restraints excluded: chain C residue 439 ILE Chi-restraints excluded: chain C residue 440 THR Chi-restraints excluded: chain C residue 446 ASN Chi-restraints excluded: chain C residue 451 ASP Chi-restraints excluded: chain C residue 457 ASN Chi-restraints excluded: chain C residue 458 LEU Chi-restraints excluded: chain C residue 459 PHE Chi-restraints excluded: chain C residue 463 PHE Chi-restraints excluded: chain C residue 465 MET Chi-restraints excluded: chain C residue 471 LEU Chi-restraints excluded: chain C residue 479 PRO Chi-restraints excluded: chain C residue 497 LEU Chi-restraints excluded: chain C residue 498 THR Chi-restraints excluded: chain C residue 499 THR Chi-restraints excluded: chain C residue 500 GLU Chi-restraints excluded: chain C residue 503 VAL Chi-restraints excluded: chain C residue 510 ILE Chi-restraints excluded: chain C residue 515 VAL Chi-restraints excluded: chain C residue 520 GLU Chi-restraints excluded: chain C residue 527 TRP Chi-restraints excluded: chain C residue 528 LYS Chi-restraints excluded: chain C residue 546 PHE Chi-restraints excluded: chain C residue 562 ILE Chi-restraints excluded: chain C residue 563 PRO Chi-restraints excluded: chain C residue 564 ILE Chi-restraints excluded: chain C residue 565 CYS Chi-restraints excluded: chain D residue 31 MET Chi-restraints excluded: chain D residue 33 TYR Chi-restraints excluded: chain D residue 39 PRO Chi-restraints excluded: chain D residue 42 TYR Chi-restraints excluded: chain D residue 45 ILE Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 51 HIS Chi-restraints excluded: chain D residue 54 THR Chi-restraints excluded: chain D residue 55 CYS Chi-restraints excluded: chain D residue 60 ILE Chi-restraints excluded: chain D residue 64 PHE Chi-restraints excluded: chain D residue 66 LEU Chi-restraints excluded: chain D residue 70 LEU Chi-restraints excluded: chain D residue 74 HIS Chi-restraints excluded: chain D residue 85 THR Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 88 THR Chi-restraints excluded: chain D residue 93 THR Chi-restraints excluded: chain D residue 97 GLN Chi-restraints excluded: chain D residue 106 LEU Chi-restraints excluded: chain D residue 117 PRO Chi-restraints excluded: chain D residue 121 ILE Chi-restraints excluded: chain D residue 126 ARG Chi-restraints excluded: chain D residue 130 PRO Chi-restraints excluded: chain D residue 139 TRP Chi-restraints excluded: chain D residue 146 SER Chi-restraints excluded: chain D residue 150 HIS Chi-restraints excluded: chain D residue 155 GLU Chi-restraints excluded: chain D residue 157 GLN Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 167 GLU Chi-restraints excluded: chain D residue 168 VAL Chi-restraints excluded: chain D residue 175 LEU Chi-restraints excluded: chain D residue 176 PRO Chi-restraints excluded: chain D residue 179 LEU Chi-restraints excluded: chain D residue 186 LEU Chi-restraints excluded: chain D residue 187 THR Chi-restraints excluded: chain D residue 188 VAL Chi-restraints excluded: chain D residue 190 PRO Chi-restraints excluded: chain D residue 195 ILE Chi-restraints excluded: chain D residue 200 PHE Chi-restraints excluded: chain D residue 201 GLN Chi-restraints excluded: chain D residue 214 SER Chi-restraints excluded: chain D residue 221 ILE Chi-restraints excluded: chain D residue 222 ILE Chi-restraints excluded: chain D residue 226 GLN Chi-restraints excluded: chain D residue 228 LEU Chi-restraints excluded: chain D residue 229 ARG Chi-restraints excluded: chain D residue 252 PHE Chi-restraints excluded: chain D residue 268 CYS Chi-restraints excluded: chain D residue 284 TYR Chi-restraints excluded: chain D residue 286 PHE Chi-restraints excluded: chain D residue 289 ARG Chi-restraints excluded: chain D residue 301 PRO Chi-restraints excluded: chain D residue 306 PRO Chi-restraints excluded: chain D residue 308 PRO Chi-restraints excluded: chain D residue 313 LEU Chi-restraints excluded: chain D residue 325 PHE Chi-restraints excluded: chain D residue 328 THR Chi-restraints excluded: chain D residue 329 LEU Chi-restraints excluded: chain D residue 332 ILE Chi-restraints excluded: chain D residue 335 SER Chi-restraints excluded: chain D residue 339 TYR Chi-restraints excluded: chain D residue 340 TYR Chi-restraints excluded: chain D residue 344 ARG Chi-restraints excluded: chain D residue 354 HIS Chi-restraints excluded: chain D residue 356 ILE Chi-restraints excluded: chain D residue 366 CYS Chi-restraints excluded: chain D residue 379 SER Chi-restraints excluded: chain D residue 380 THR Chi-restraints excluded: chain D residue 384 PRO Chi-restraints excluded: chain D residue 386 ILE Chi-restraints excluded: chain D residue 410 LEU Chi-restraints excluded: chain D residue 415 LYS Chi-restraints excluded: chain D residue 416 PHE Chi-restraints excluded: chain D residue 419 LEU Chi-restraints excluded: chain D residue 423 LEU Chi-restraints excluded: chain D residue 426 PRO Chi-restraints excluded: chain D residue 427 ILE Chi-restraints excluded: chain D residue 431 MET Chi-restraints excluded: chain D residue 444 LEU Chi-restraints excluded: chain D residue 455 SER Chi-restraints excluded: chain D residue 457 ASN Chi-restraints excluded: chain D residue 458 LEU Chi-restraints excluded: chain D residue 464 SER Chi-restraints excluded: chain D residue 466 PHE Chi-restraints excluded: chain D residue 467 PHE Chi-restraints excluded: chain D residue 470 THR Chi-restraints excluded: chain D residue 472 PRO Chi-restraints excluded: chain D residue 473 ASN Chi-restraints excluded: chain D residue 493 LEU Chi-restraints excluded: chain D residue 495 VAL Chi-restraints excluded: chain D residue 498 THR Chi-restraints excluded: chain D residue 501 MET Chi-restraints excluded: chain D residue 502 PHE Chi-restraints excluded: chain D residue 509 PHE Chi-restraints excluded: chain D residue 556 ILE Chi-restraints excluded: chain D residue 568 PHE Chi-restraints excluded: chain D residue 569 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 45 optimal weight: 50.0000 chunk 157 optimal weight: 20.0000 chunk 12 optimal weight: 20.0000 chunk 183 optimal weight: 30.0000 chunk 98 optimal weight: 30.0000 chunk 187 optimal weight: 50.0000 chunk 50 optimal weight: 5.9990 chunk 145 optimal weight: 9.9990 chunk 148 optimal weight: 7.9990 chunk 78 optimal weight: 7.9990 chunk 105 optimal weight: 20.0000 overall best weight: 10.3992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 491 GLN ** A 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 377 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 448 GLN D 453 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5334 r_free = 0.5334 target = 0.346761 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.5251 r_free = 0.5251 target = 0.335335 restraints weight = 31887.576| |-----------------------------------------------------------------------------| r_work (start): 0.5246 rms_B_bonded: 1.98 r_work: 0.5145 rms_B_bonded: 2.84 restraints_weight: 0.5000 r_work (final): 0.5145 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.5144 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.5144 r_free = 0.5144 target_work(ls_wunit_k1) = 0.320 | | occupancies: max = 1.00 min = 0.73 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.5143 r_free = 0.5143 target_work(ls_wunit_k1) = 0.320 | | occupancies: max = 1.00 min = 0.74 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (11 function evaluations) r_final: 0.5143 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3507 moved from start: 2.7304 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.096 2.898 19411 Z= 6.231 Angle : 9.725 100.421 29828 Z= 5.875 Chirality : 0.402 4.179 2928 Planarity : 0.064 0.334 2712 Dihedral : 37.240 179.589 4532 Min Nonbonded Distance : 1.104 Molprobity Statistics. All-atom Clashscore : 566.89 Ramachandran Plot: Outliers : 44.60 % Allowed : 30.99 % Favored : 24.41 % Rotamer: Outliers : 35.87 % Allowed : 25.30 % Favored : 38.84 % Cbeta Deviations : 56.53 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 64.39 % Twisted General : 57.41 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -9.46 (0.07), residues: 2020 helix: -5.59 (0.03), residues: 608 sheet: None (None), residues: 0 loop : -7.26 (0.08), residues: 1412 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.043 0.005 ARG A 344 TYR 0.114 0.014 TYR B 52 PHE 0.187 0.019 PHE A 112 TRP 0.127 0.014 TRP C 139 HIS 0.079 0.016 HIS A 210 Details of bonding type rmsd/Z covalent geometry : bond 0.08437 / 5.23 (17336) covalent geometry : angle 8.19599 / 5.25 (23676) SS BOND : bond 0.05327 / 3.45 ( 28) SS BOND : angle 11.09217 / 6.66 ( 56) hydrogen bonds : bond 0.92520 / 62.34 ( 968) hydrogen bonds : angle 28.17225 / 20.37 ( 2844) Misc. bond : bond 0.01499 / 0.87 ( 15) link_TRANS : bond 0.16392 / 10.97 ( 2032) link_TRANS : angle 14.16767 / 9.82 ( 6096) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 761 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 604 poor density : 157 time to evaluate : 0.503 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 112 PHE cc_start: 0.4669 (OUTLIER) cc_final: 0.4319 (t80) REVERT: A 138 ASN cc_start: 0.5558 (OUTLIER) cc_final: 0.5342 (t0) REVERT: A 206 ARG cc_start: 0.1250 (OUTLIER) cc_final: 0.0734 (tmt90) REVERT: A 227 TYR cc_start: 0.3698 (OUTLIER) cc_final: 0.3265 (p90) REVERT: A 297 MET cc_start: 0.3913 (OUTLIER) cc_final: 0.3376 (mmt) REVERT: A 345 LEU cc_start: 0.6459 (OUTLIER) cc_final: 0.6243 (pp) REVERT: A 358 ARG cc_start: 0.4339 (OUTLIER) cc_final: 0.3477 (ttp-170) REVERT: A 401 GLN cc_start: 0.3181 (OUTLIER) cc_final: 0.2678 (mp10) REVERT: B 42 TYR cc_start: 0.3118 (OUTLIER) cc_final: 0.2738 (p90) REVERT: B 116 VAL cc_start: 0.4370 (OUTLIER) cc_final: 0.4152 (t) REVERT: B 121 ILE cc_start: 0.3189 (OUTLIER) cc_final: 0.2661 (mm) REVERT: B 150 HIS cc_start: 0.4491 (OUTLIER) cc_final: 0.3978 (t-90) REVERT: B 284 TYR cc_start: 0.3223 (OUTLIER) cc_final: 0.2405 (m-80) REVERT: B 345 LEU cc_start: 0.7398 (OUTLIER) cc_final: 0.7162 (tt) REVERT: B 397 ARG cc_start: 0.4231 (OUTLIER) cc_final: 0.3574 (tpt170) REVERT: B 492 ILE cc_start: 0.1544 (OUTLIER) cc_final: 0.1169 (mt) REVERT: B 544 TYR cc_start: 0.3159 (m-80) cc_final: 0.2305 (t80) REVERT: C 227 TYR cc_start: 0.4115 (OUTLIER) cc_final: 0.2906 (p90) REVERT: C 258 MET cc_start: 0.0052 (OUTLIER) cc_final: -0.0198 (ttm) REVERT: C 357 ASN cc_start: 0.5870 (OUTLIER) cc_final: 0.5322 (m-40) REVERT: C 448 GLN cc_start: 0.0967 (OUTLIER) cc_final: 0.0527 (tt0) REVERT: C 456 ARG cc_start: 0.4781 (OUTLIER) cc_final: 0.4279 (ttp80) REVERT: C 466 PHE cc_start: 0.3820 (OUTLIER) cc_final: 0.3440 (m-80) REVERT: C 507 LEU cc_start: 0.2596 (OUTLIER) cc_final: 0.2384 (mp) REVERT: D 42 TYR cc_start: 0.3500 (OUTLIER) cc_final: 0.3108 (p90) REVERT: D 150 HIS cc_start: 0.4486 (OUTLIER) cc_final: 0.3921 (t70) REVERT: D 154 ARG cc_start: 0.4238 (OUTLIER) cc_final: 0.4015 (mpt180) REVERT: D 201 GLN cc_start: 0.4779 (OUTLIER) cc_final: 0.4554 (tt0) REVERT: D 284 TYR cc_start: 0.3754 (OUTLIER) cc_final: 0.2922 (m-80) REVERT: D 304 ARG cc_start: -0.0791 (OUTLIER) cc_final: -0.2168 (ttt180) REVERT: D 389 LEU cc_start: 0.6335 (OUTLIER) cc_final: 0.6093 (mp) REVERT: D 472 PRO cc_start: 0.5060 (OUTLIER) cc_final: 0.4586 (Cg_endo) REVERT: D 567 VAL cc_start: 0.4048 (OUTLIER) cc_final: 0.3636 (m) outliers start: 604 outliers final: 333 residues processed: 694 average time/residue: 0.2895 time to fit residues: 247.9559 Evaluate side-chains 507 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 365 poor density : 142 time to evaluate : 0.505 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 38 VAL Chi-restraints excluded: chain A residue 40 PRO Chi-restraints excluded: chain A residue 45 ILE Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 49 PHE Chi-restraints excluded: chain A residue 50 GLN Chi-restraints excluded: chain A residue 51 HIS Chi-restraints excluded: chain A residue 52 TYR Chi-restraints excluded: chain A residue 53 LEU Chi-restraints excluded: chain A residue 56 PHE Chi-restraints excluded: chain A residue 57 SER Chi-restraints excluded: chain A residue 72 VAL Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 97 GLN Chi-restraints excluded: chain A residue 98 THR Chi-restraints excluded: chain A residue 100 VAL Chi-restraints excluded: chain A residue 102 ILE Chi-restraints excluded: chain A residue 103 ARG Chi-restraints excluded: chain A residue 108 GLN Chi-restraints excluded: chain A residue 112 PHE Chi-restraints excluded: chain A residue 114 PHE Chi-restraints excluded: chain A residue 129 CYS Chi-restraints excluded: chain A residue 130 PRO Chi-restraints excluded: chain A residue 135 ILE Chi-restraints excluded: chain A residue 138 ASN Chi-restraints excluded: chain A residue 149 TRP Chi-restraints excluded: chain A residue 152 ARG Chi-restraints excluded: chain A residue 153 ILE Chi-restraints excluded: chain A residue 161 MET Chi-restraints excluded: chain A residue 167 GLU Chi-restraints excluded: chain A residue 176 PRO Chi-restraints excluded: chain A residue 188 VAL Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 195 ILE Chi-restraints excluded: chain A residue 197 LEU Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain A residue 206 ARG Chi-restraints excluded: chain A residue 219 LEU Chi-restraints excluded: chain A residue 225 SER Chi-restraints excluded: chain A residue 226 GLN Chi-restraints excluded: chain A residue 227 TYR Chi-restraints excluded: chain A residue 257 ILE Chi-restraints excluded: chain A residue 258 MET Chi-restraints excluded: chain A residue 261 ILE Chi-restraints excluded: chain A residue 265 TRP Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 267 LEU Chi-restraints excluded: chain A residue 271 LEU Chi-restraints excluded: chain A residue 273 LEU Chi-restraints excluded: chain A residue 287 GLN Chi-restraints excluded: chain A residue 297 MET Chi-restraints excluded: chain A residue 305 ILE Chi-restraints excluded: chain A residue 306 PRO Chi-restraints excluded: chain A residue 308 PRO Chi-restraints excluded: chain A residue 321 VAL Chi-restraints excluded: chain A residue 333 ILE Chi-restraints excluded: chain A residue 345 LEU Chi-restraints excluded: chain A residue 358 ARG Chi-restraints excluded: chain A residue 360 ILE Chi-restraints excluded: chain A residue 367 CYS Chi-restraints excluded: chain A residue 368 ILE Chi-restraints excluded: chain A residue 380 THR Chi-restraints excluded: chain A residue 384 PRO Chi-restraints excluded: chain A residue 389 LEU Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain A residue 401 GLN Chi-restraints excluded: chain A residue 406 ILE Chi-restraints excluded: chain A residue 410 LEU Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 419 LEU Chi-restraints excluded: chain A residue 426 PRO Chi-restraints excluded: chain A residue 440 THR Chi-restraints excluded: chain A residue 456 ARG Chi-restraints excluded: chain A residue 457 ASN Chi-restraints excluded: chain A residue 463 PHE Chi-restraints excluded: chain A residue 465 MET Chi-restraints excluded: chain A residue 467 PHE Chi-restraints excluded: chain A residue 471 LEU Chi-restraints excluded: chain A residue 479 PRO Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 510 ILE Chi-restraints excluded: chain A residue 518 SER Chi-restraints excluded: chain A residue 527 TRP Chi-restraints excluded: chain A residue 528 LYS Chi-restraints excluded: chain A residue 546 PHE Chi-restraints excluded: chain A residue 562 ILE Chi-restraints excluded: chain A residue 563 PRO Chi-restraints excluded: chain A residue 564 ILE Chi-restraints excluded: chain A residue 565 CYS Chi-restraints excluded: chain B residue 31 MET Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 39 PRO Chi-restraints excluded: chain B residue 42 TYR Chi-restraints excluded: chain B residue 45 ILE Chi-restraints excluded: chain B residue 46 LEU Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 50 GLN Chi-restraints excluded: chain B residue 60 ILE Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 64 PHE Chi-restraints excluded: chain B residue 83 ILE Chi-restraints excluded: chain B residue 85 THR Chi-restraints excluded: chain B residue 86 ILE Chi-restraints excluded: chain B residue 88 THR Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 97 GLN Chi-restraints excluded: chain B residue 106 LEU Chi-restraints excluded: chain B residue 116 VAL Chi-restraints excluded: chain B residue 117 PRO Chi-restraints excluded: chain B residue 121 ILE Chi-restraints excluded: chain B residue 130 PRO Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 149 TRP Chi-restraints excluded: chain B residue 150 HIS Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 160 ILE Chi-restraints excluded: chain B residue 162 VAL Chi-restraints excluded: chain B residue 167 GLU Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 176 PRO Chi-restraints excluded: chain B residue 185 PRO Chi-restraints excluded: chain B residue 188 VAL Chi-restraints excluded: chain B residue 190 PRO Chi-restraints excluded: chain B residue 192 VAL Chi-restraints excluded: chain B residue 195 ILE Chi-restraints excluded: chain B residue 197 LEU Chi-restraints excluded: chain B residue 200 PHE Chi-restraints excluded: chain B residue 201 GLN Chi-restraints excluded: chain B residue 211 TRP Chi-restraints excluded: chain B residue 213 ILE Chi-restraints excluded: chain B residue 214 SER Chi-restraints excluded: chain B residue 221 ILE Chi-restraints excluded: chain B residue 222 ILE Chi-restraints excluded: chain B residue 229 ARG Chi-restraints excluded: chain B residue 250 GLN Chi-restraints excluded: chain B residue 255 PHE Chi-restraints excluded: chain B residue 257 ILE Chi-restraints excluded: chain B residue 268 CYS Chi-restraints excluded: chain B residue 284 TYR Chi-restraints excluded: chain B residue 301 PRO Chi-restraints excluded: chain B residue 306 PRO Chi-restraints excluded: chain B residue 308 PRO Chi-restraints excluded: chain B residue 325 PHE Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 334 GLU Chi-restraints excluded: chain B residue 339 TYR Chi-restraints excluded: chain B residue 340 TYR Chi-restraints excluded: chain B residue 344 ARG Chi-restraints excluded: chain B residue 345 LEU Chi-restraints excluded: chain B residue 366 CYS Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain B residue 377 ASN Chi-restraints excluded: chain B residue 384 PRO Chi-restraints excluded: chain B residue 386 ILE Chi-restraints excluded: chain B residue 397 ARG Chi-restraints excluded: chain B residue 407 MET Chi-restraints excluded: chain B residue 409 VAL Chi-restraints excluded: chain B residue 410 LEU Chi-restraints excluded: chain B residue 415 LYS Chi-restraints excluded: chain B residue 420 PHE Chi-restraints excluded: chain B residue 426 PRO Chi-restraints excluded: chain B residue 427 ILE Chi-restraints excluded: chain B residue 438 MET Chi-restraints excluded: chain B residue 465 MET Chi-restraints excluded: chain B residue 466 PHE Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 472 PRO Chi-restraints excluded: chain B residue 473 ASN Chi-restraints excluded: chain B residue 492 ILE Chi-restraints excluded: chain B residue 498 THR Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 501 MET Chi-restraints excluded: chain B residue 507 LEU Chi-restraints excluded: chain B residue 509 PHE Chi-restraints excluded: chain B residue 514 THR Chi-restraints excluded: chain B residue 516 PRO Chi-restraints excluded: chain B residue 519 PRO Chi-restraints excluded: chain B residue 542 LYS Chi-restraints excluded: chain B residue 561 TYR Chi-restraints excluded: chain B residue 564 ILE Chi-restraints excluded: chain C residue 40 PRO Chi-restraints excluded: chain C residue 44 CYS Chi-restraints excluded: chain C residue 45 ILE Chi-restraints excluded: chain C residue 47 LEU Chi-restraints excluded: chain C residue 49 PHE Chi-restraints excluded: chain C residue 50 GLN Chi-restraints excluded: chain C residue 51 HIS Chi-restraints excluded: chain C residue 52 TYR Chi-restraints excluded: chain C residue 53 LEU Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 72 VAL Chi-restraints excluded: chain C residue 75 ASP Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 87 PHE Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 93 THR Chi-restraints excluded: chain C residue 97 GLN Chi-restraints excluded: chain C residue 98 THR Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain C residue 102 ILE Chi-restraints excluded: chain C residue 114 PHE Chi-restraints excluded: chain C residue 115 LEU Chi-restraints excluded: chain C residue 126 ARG Chi-restraints excluded: chain C residue 132 GLU Chi-restraints excluded: chain C residue 139 TRP Chi-restraints excluded: chain C residue 145 THR Chi-restraints excluded: chain C residue 151 PRO Chi-restraints excluded: chain C residue 152 ARG Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 163 SER Chi-restraints excluded: chain C residue 165 VAL Chi-restraints excluded: chain C residue 172 LEU Chi-restraints excluded: chain C residue 176 PRO Chi-restraints excluded: chain C residue 183 ILE Chi-restraints excluded: chain C residue 188 VAL Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 195 ILE Chi-restraints excluded: chain C residue 197 LEU Chi-restraints excluded: chain C residue 206 ARG Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 221 ILE Chi-restraints excluded: chain C residue 224 PHE Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 227 TYR Chi-restraints excluded: chain C residue 258 MET Chi-restraints excluded: chain C residue 261 ILE Chi-restraints excluded: chain C residue 265 TRP Chi-restraints excluded: chain C residue 266 LEU Chi-restraints excluded: chain C residue 267 LEU Chi-restraints excluded: chain C residue 293 ARG Chi-restraints excluded: chain C residue 305 ILE Chi-restraints excluded: chain C residue 306 PRO Chi-restraints excluded: chain C residue 308 PRO Chi-restraints excluded: chain C residue 311 TRP Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 324 MET Chi-restraints excluded: chain C residue 333 ILE Chi-restraints excluded: chain C residue 354 HIS Chi-restraints excluded: chain C residue 357 ASN Chi-restraints excluded: chain C residue 358 ARG Chi-restraints excluded: chain C residue 360 ILE Chi-restraints excluded: chain C residue 367 CYS Chi-restraints excluded: chain C residue 368 ILE Chi-restraints excluded: chain C residue 373 LEU Chi-restraints excluded: chain C residue 380 THR Chi-restraints excluded: chain C residue 384 PRO Chi-restraints excluded: chain C residue 392 THR Chi-restraints excluded: chain C residue 397 ARG Chi-restraints excluded: chain C residue 401 GLN Chi-restraints excluded: chain C residue 406 ILE Chi-restraints excluded: chain C residue 413 ILE Chi-restraints excluded: chain C residue 417 THR Chi-restraints excluded: chain C residue 426 PRO Chi-restraints excluded: chain C residue 428 LEU Chi-restraints excluded: chain C residue 434 THR Chi-restraints excluded: chain C residue 436 PHE Chi-restraints excluded: chain C residue 438 MET Chi-restraints excluded: chain C residue 439 ILE Chi-restraints excluded: chain C residue 440 THR Chi-restraints excluded: chain C residue 448 GLN Chi-restraints excluded: chain C residue 456 ARG Chi-restraints excluded: chain C residue 457 ASN Chi-restraints excluded: chain C residue 458 LEU Chi-restraints excluded: chain C residue 459 PHE Chi-restraints excluded: chain C residue 463 PHE Chi-restraints excluded: chain C residue 465 MET Chi-restraints excluded: chain C residue 466 PHE Chi-restraints excluded: chain C residue 467 PHE Chi-restraints excluded: chain C residue 471 LEU Chi-restraints excluded: chain C residue 479 PRO Chi-restraints excluded: chain C residue 497 LEU Chi-restraints excluded: chain C residue 500 GLU Chi-restraints excluded: chain C residue 507 LEU Chi-restraints excluded: chain C residue 515 VAL Chi-restraints excluded: chain C residue 527 TRP Chi-restraints excluded: chain C residue 528 LYS Chi-restraints excluded: chain C residue 562 ILE Chi-restraints excluded: chain C residue 563 PRO Chi-restraints excluded: chain C residue 564 ILE Chi-restraints excluded: chain C residue 565 CYS Chi-restraints excluded: chain D residue 31 MET Chi-restraints excluded: chain D residue 35 ILE Chi-restraints excluded: chain D residue 39 PRO Chi-restraints excluded: chain D residue 42 TYR Chi-restraints excluded: chain D residue 45 ILE Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 62 VAL Chi-restraints excluded: chain D residue 64 PHE Chi-restraints excluded: chain D residue 74 HIS Chi-restraints excluded: chain D residue 78 MET Chi-restraints excluded: chain D residue 82 LEU Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 87 PHE Chi-restraints excluded: chain D residue 88 THR Chi-restraints excluded: chain D residue 106 LEU Chi-restraints excluded: chain D residue 108 GLN Chi-restraints excluded: chain D residue 116 VAL Chi-restraints excluded: chain D residue 117 PRO Chi-restraints excluded: chain D residue 130 PRO Chi-restraints excluded: chain D residue 139 TRP Chi-restraints excluded: chain D residue 150 HIS Chi-restraints excluded: chain D residue 154 ARG Chi-restraints excluded: chain D residue 157 GLN Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 167 GLU Chi-restraints excluded: chain D residue 168 VAL Chi-restraints excluded: chain D residue 175 LEU Chi-restraints excluded: chain D residue 176 PRO Chi-restraints excluded: chain D residue 188 VAL Chi-restraints excluded: chain D residue 189 THR Chi-restraints excluded: chain D residue 190 PRO Chi-restraints excluded: chain D residue 195 ILE Chi-restraints excluded: chain D residue 200 PHE Chi-restraints excluded: chain D residue 201 GLN Chi-restraints excluded: chain D residue 213 ILE Chi-restraints excluded: chain D residue 214 SER Chi-restraints excluded: chain D residue 221 ILE Chi-restraints excluded: chain D residue 222 ILE Chi-restraints excluded: chain D residue 229 ARG Chi-restraints excluded: chain D residue 251 ILE Chi-restraints excluded: chain D residue 255 PHE Chi-restraints excluded: chain D residue 265 TRP Chi-restraints excluded: chain D residue 268 CYS Chi-restraints excluded: chain D residue 280 ASP Chi-restraints excluded: chain D residue 284 TYR Chi-restraints excluded: chain D residue 301 PRO Chi-restraints excluded: chain D residue 304 ARG Chi-restraints excluded: chain D residue 306 PRO Chi-restraints excluded: chain D residue 308 PRO Chi-restraints excluded: chain D residue 313 LEU Chi-restraints excluded: chain D residue 317 THR Chi-restraints excluded: chain D residue 325 PHE Chi-restraints excluded: chain D residue 332 ILE Chi-restraints excluded: chain D residue 336 ILE Chi-restraints excluded: chain D residue 340 TYR Chi-restraints excluded: chain D residue 345 LEU Chi-restraints excluded: chain D residue 366 CYS Chi-restraints excluded: chain D residue 380 THR Chi-restraints excluded: chain D residue 384 PRO Chi-restraints excluded: chain D residue 385 ASN Chi-restraints excluded: chain D residue 386 ILE Chi-restraints excluded: chain D residue 389 LEU Chi-restraints excluded: chain D residue 415 LYS Chi-restraints excluded: chain D residue 416 PHE Chi-restraints excluded: chain D residue 419 LEU Chi-restraints excluded: chain D residue 426 PRO Chi-restraints excluded: chain D residue 427 ILE Chi-restraints excluded: chain D residue 431 MET Chi-restraints excluded: chain D residue 439 ILE Chi-restraints excluded: chain D residue 457 ASN Chi-restraints excluded: chain D residue 466 PHE Chi-restraints excluded: chain D residue 470 THR Chi-restraints excluded: chain D residue 472 PRO Chi-restraints excluded: chain D residue 473 ASN Chi-restraints excluded: chain D residue 501 MET Chi-restraints excluded: chain D residue 542 LYS Chi-restraints excluded: chain D residue 564 ILE Chi-restraints excluded: chain D residue 567 VAL Chi-restraints excluded: chain D residue 569 LYS Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 58 optimal weight: 9.9990 chunk 186 optimal weight: 9.9990 chunk 4 optimal weight: 6.9990 chunk 144 optimal weight: 30.0000 chunk 120 optimal weight: 40.0000 chunk 156 optimal weight: 20.0000 chunk 29 optimal weight: 20.0000 chunk 189 optimal weight: 20.0000 chunk 174 optimal weight: 20.0000 chunk 55 optimal weight: 8.9990 chunk 183 optimal weight: 9.9990 overall best weight: 9.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 230 ASN ** A 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 513 ASN ** B 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 453 ASN ** B 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 310 GLN ** C 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5345 r_free = 0.5345 target = 0.347952 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.5275 r_free = 0.5275 target = 0.337494 restraints weight = 31070.872| |-----------------------------------------------------------------------------| r_work (start): 0.5271 rms_B_bonded: 1.91 r_work: 0.5180 rms_B_bonded: 2.67 restraints_weight: 0.5000 r_work (final): 0.5180 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.5177 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.5177 r_free = 0.5177 target_work(ls_wunit_k1) = 0.324 | | occupancies: max = 1.00 min = 0.74 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.5177 r_free = 0.5177 target_work(ls_wunit_k1) = 0.324 | | occupancies: max = 1.00 min = 0.72 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 4 (10 function evaluations) r_final: 0.5177 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3263 moved from start: 2.9013 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.094 2.822 19411 Z= 6.168 Angle : 9.602 100.193 29828 Z= 5.811 Chirality : 0.390 3.574 2928 Planarity : 0.064 0.294 2712 Dihedral : 37.126 179.574 4532 Min Nonbonded Distance : 1.115 Molprobity Statistics. All-atom Clashscore : 538.18 Ramachandran Plot: Outliers : 44.01 % Allowed : 31.49 % Favored : 24.50 % Rotamer: Outliers : 32.78 % Allowed : 26.19 % Favored : 41.03 % Cbeta Deviations : 55.35 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 68.94 % Twisted General : 58.25 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -9.51 (0.07), residues: 2020 helix: -5.58 (0.03), residues: 642 sheet: None (None), residues: 0 loop : -7.33 (0.08), residues: 1378 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.036 0.004 ARG C 344 TYR 0.118 0.013 TYR B 52 PHE 0.175 0.017 PHE B 200 TRP 0.120 0.013 TRP C 139 HIS 0.058 0.015 HIS C 210 Details of bonding type rmsd/Z covalent geometry : bond 0.08283 / 5.17 (17336) covalent geometry : angle 8.03968 / 5.17 (23676) SS BOND : bond 0.05788 / 3.73 ( 28) SS BOND : angle 11.59920 / 6.92 ( 56) hydrogen bonds : bond 0.93518 / 63.10 ( 968) hydrogen bonds : angle 28.13989 / 20.33 ( 2844) Misc. bond : bond 0.01516 / 0.89 ( 15) link_TRANS : bond 0.16262 / 10.86 ( 2032) link_TRANS : angle 14.10276 / 9.77 ( 6096) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 708 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 552 poor density : 156 time to evaluate : 0.419 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 210 HIS cc_start: 0.3871 (OUTLIER) cc_final: 0.3586 (m90) REVERT: A 227 TYR cc_start: 0.3990 (OUTLIER) cc_final: 0.3655 (p90) REVERT: A 254 MET cc_start: 0.3468 (pmm) cc_final: 0.2843 (pmm) REVERT: A 353 VAL cc_start: 0.4653 (t) cc_final: 0.4417 (m) REVERT: A 358 ARG cc_start: 0.3969 (OUTLIER) cc_final: 0.3650 (ttp-170) REVERT: A 360 ILE cc_start: 0.3631 (OUTLIER) cc_final: 0.3263 (mm) REVERT: A 456 ARG cc_start: 0.4309 (OUTLIER) cc_final: 0.3732 (ttp80) REVERT: A 461 LEU cc_start: 0.4524 (OUTLIER) cc_final: 0.4071 (mt) REVERT: A 550 MET cc_start: 0.3432 (OUTLIER) cc_final: 0.3095 (ppp) REVERT: B 42 TYR cc_start: 0.3180 (OUTLIER) cc_final: 0.2899 (p90) REVERT: B 83 ILE cc_start: 0.6044 (OUTLIER) cc_final: 0.5786 (mt) REVERT: B 150 HIS cc_start: 0.3780 (OUTLIER) cc_final: 0.3388 (t-90) REVERT: B 262 MET cc_start: 0.0552 (tpt) cc_final: 0.0310 (mtt) REVERT: B 397 ARG cc_start: 0.4551 (OUTLIER) cc_final: 0.4214 (tpp80) REVERT: C 206 ARG cc_start: 0.1237 (OUTLIER) cc_final: -0.0134 (ttt180) REVERT: C 229 ARG cc_start: 0.4963 (OUTLIER) cc_final: 0.4261 (mtt180) REVERT: C 262 MET cc_start: 0.2157 (mpp) cc_final: 0.1862 (mpp) REVERT: C 357 ASN cc_start: 0.5040 (OUTLIER) cc_final: 0.4747 (m-40) REVERT: C 358 ARG cc_start: 0.4312 (OUTLIER) cc_final: 0.3955 (ttp-170) REVERT: C 456 ARG cc_start: 0.4365 (OUTLIER) cc_final: 0.3009 (mtp85) REVERT: C 550 MET cc_start: 0.3341 (OUTLIER) cc_final: 0.3056 (pp-130) REVERT: D 42 TYR cc_start: 0.3253 (OUTLIER) cc_final: 0.2926 (p90) REVERT: D 49 PHE cc_start: 0.4742 (OUTLIER) cc_final: 0.4515 (t80) REVERT: D 104 LEU cc_start: 0.5497 (OUTLIER) cc_final: 0.5214 (mt) REVERT: D 150 HIS cc_start: 0.4641 (OUTLIER) cc_final: 0.3887 (t70) REVERT: D 289 ARG cc_start: 0.3269 (OUTLIER) cc_final: 0.3054 (mpp-170) REVERT: D 295 ASP cc_start: 0.2141 (OUTLIER) cc_final: 0.1739 (m-30) REVERT: D 304 ARG cc_start: -0.1711 (OUTLIER) cc_final: -0.2547 (tmm160) REVERT: D 472 PRO cc_start: 0.4588 (OUTLIER) cc_final: 0.4194 (Cg_exo) outliers start: 552 outliers final: 320 residues processed: 647 average time/residue: 0.2954 time to fit residues: 235.4070 Evaluate side-chains 489 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 345 poor density : 144 time to evaluate : 0.498 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 PRO Chi-restraints excluded: chain A residue 45 ILE Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 49 PHE Chi-restraints excluded: chain A residue 50 GLN Chi-restraints excluded: chain A residue 51 HIS Chi-restraints excluded: chain A residue 52 TYR Chi-restraints excluded: chain A residue 53 LEU Chi-restraints excluded: chain A residue 56 PHE Chi-restraints excluded: chain A residue 57 SER Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 72 VAL Chi-restraints excluded: chain A residue 75 ASP Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 95 LEU Chi-restraints excluded: chain A residue 96 ILE Chi-restraints excluded: chain A residue 97 GLN Chi-restraints excluded: chain A residue 98 THR Chi-restraints excluded: chain A residue 100 VAL Chi-restraints excluded: chain A residue 102 ILE Chi-restraints excluded: chain A residue 108 GLN Chi-restraints excluded: chain A residue 114 PHE Chi-restraints excluded: chain A residue 129 CYS Chi-restraints excluded: chain A residue 130 PRO Chi-restraints excluded: chain A residue 135 ILE Chi-restraints excluded: chain A residue 136 TYR Chi-restraints excluded: chain A residue 149 TRP Chi-restraints excluded: chain A residue 152 ARG Chi-restraints excluded: chain A residue 153 ILE Chi-restraints excluded: chain A residue 155 GLU Chi-restraints excluded: chain A residue 163 SER Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 176 PRO Chi-restraints excluded: chain A residue 183 ILE Chi-restraints excluded: chain A residue 188 VAL Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 195 ILE Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain A residue 206 ARG Chi-restraints excluded: chain A residue 210 HIS Chi-restraints excluded: chain A residue 219 LEU Chi-restraints excluded: chain A residue 225 SER Chi-restraints excluded: chain A residue 226 GLN Chi-restraints excluded: chain A residue 227 TYR Chi-restraints excluded: chain A residue 261 ILE Chi-restraints excluded: chain A residue 262 MET Chi-restraints excluded: chain A residue 265 TRP Chi-restraints excluded: chain A residue 271 LEU Chi-restraints excluded: chain A residue 287 GLN Chi-restraints excluded: chain A residue 306 PRO Chi-restraints excluded: chain A residue 308 PRO Chi-restraints excluded: chain A residue 321 VAL Chi-restraints excluded: chain A residue 324 MET Chi-restraints excluded: chain A residue 333 ILE Chi-restraints excluded: chain A residue 358 ARG Chi-restraints excluded: chain A residue 360 ILE Chi-restraints excluded: chain A residue 363 GLU Chi-restraints excluded: chain A residue 367 CYS Chi-restraints excluded: chain A residue 368 ILE Chi-restraints excluded: chain A residue 380 THR Chi-restraints excluded: chain A residue 384 PRO Chi-restraints excluded: chain A residue 392 THR Chi-restraints excluded: chain A residue 397 ARG Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain A residue 406 ILE Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 419 LEU Chi-restraints excluded: chain A residue 422 SER Chi-restraints excluded: chain A residue 426 PRO Chi-restraints excluded: chain A residue 434 THR Chi-restraints excluded: chain A residue 439 ILE Chi-restraints excluded: chain A residue 440 THR Chi-restraints excluded: chain A residue 456 ARG Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 465 MET Chi-restraints excluded: chain A residue 467 PHE Chi-restraints excluded: chain A residue 479 PRO Chi-restraints excluded: chain A residue 494 ILE Chi-restraints excluded: chain A residue 503 VAL Chi-restraints excluded: chain A residue 528 LYS Chi-restraints excluded: chain A residue 550 MET Chi-restraints excluded: chain A residue 562 ILE Chi-restraints excluded: chain A residue 563 PRO Chi-restraints excluded: chain A residue 564 ILE Chi-restraints excluded: chain A residue 565 CYS Chi-restraints excluded: chain B residue 31 MET Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 39 PRO Chi-restraints excluded: chain B residue 42 TYR Chi-restraints excluded: chain B residue 45 ILE Chi-restraints excluded: chain B residue 46 LEU Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 50 GLN Chi-restraints excluded: chain B residue 60 ILE Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 64 PHE Chi-restraints excluded: chain B residue 74 HIS Chi-restraints excluded: chain B residue 82 LEU Chi-restraints excluded: chain B residue 83 ILE Chi-restraints excluded: chain B residue 85 THR Chi-restraints excluded: chain B residue 86 ILE Chi-restraints excluded: chain B residue 88 THR Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 97 GLN Chi-restraints excluded: chain B residue 99 THR Chi-restraints excluded: chain B residue 117 PRO Chi-restraints excluded: chain B residue 130 PRO Chi-restraints excluded: chain B residue 135 ILE Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 149 TRP Chi-restraints excluded: chain B residue 150 HIS Chi-restraints excluded: chain B residue 154 ARG Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 160 ILE Chi-restraints excluded: chain B residue 167 GLU Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 179 LEU Chi-restraints excluded: chain B residue 185 PRO Chi-restraints excluded: chain B residue 188 VAL Chi-restraints excluded: chain B residue 190 PRO Chi-restraints excluded: chain B residue 195 ILE Chi-restraints excluded: chain B residue 197 LEU Chi-restraints excluded: chain B residue 200 PHE Chi-restraints excluded: chain B residue 201 GLN Chi-restraints excluded: chain B residue 211 TRP Chi-restraints excluded: chain B residue 213 ILE Chi-restraints excluded: chain B residue 214 SER Chi-restraints excluded: chain B residue 221 ILE Chi-restraints excluded: chain B residue 223 LEU Chi-restraints excluded: chain B residue 229 ARG Chi-restraints excluded: chain B residue 255 PHE Chi-restraints excluded: chain B residue 257 ILE Chi-restraints excluded: chain B residue 268 CYS Chi-restraints excluded: chain B residue 289 ARG Chi-restraints excluded: chain B residue 301 PRO Chi-restraints excluded: chain B residue 308 PRO Chi-restraints excluded: chain B residue 325 PHE Chi-restraints excluded: chain B residue 326 SER Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 339 TYR Chi-restraints excluded: chain B residue 340 TYR Chi-restraints excluded: chain B residue 344 ARG Chi-restraints excluded: chain B residue 360 ILE Chi-restraints excluded: chain B residue 366 CYS Chi-restraints excluded: chain B residue 384 PRO Chi-restraints excluded: chain B residue 385 ASN Chi-restraints excluded: chain B residue 386 ILE Chi-restraints excluded: chain B residue 397 ARG Chi-restraints excluded: chain B residue 399 VAL Chi-restraints excluded: chain B residue 407 MET Chi-restraints excluded: chain B residue 409 VAL Chi-restraints excluded: chain B residue 415 LYS Chi-restraints excluded: chain B residue 420 PHE Chi-restraints excluded: chain B residue 426 PRO Chi-restraints excluded: chain B residue 427 ILE Chi-restraints excluded: chain B residue 428 LEU Chi-restraints excluded: chain B residue 435 LEU Chi-restraints excluded: chain B residue 438 MET Chi-restraints excluded: chain B residue 465 MET Chi-restraints excluded: chain B residue 466 PHE Chi-restraints excluded: chain B residue 472 PRO Chi-restraints excluded: chain B residue 473 ASN Chi-restraints excluded: chain B residue 501 MET Chi-restraints excluded: chain B residue 507 LEU Chi-restraints excluded: chain B residue 509 PHE Chi-restraints excluded: chain B residue 514 THR Chi-restraints excluded: chain B residue 516 PRO Chi-restraints excluded: chain B residue 519 PRO Chi-restraints excluded: chain B residue 564 ILE Chi-restraints excluded: chain C residue 32 LEU Chi-restraints excluded: chain C residue 38 VAL Chi-restraints excluded: chain C residue 40 PRO Chi-restraints excluded: chain C residue 44 CYS Chi-restraints excluded: chain C residue 45 ILE Chi-restraints excluded: chain C residue 49 PHE Chi-restraints excluded: chain C residue 50 GLN Chi-restraints excluded: chain C residue 51 HIS Chi-restraints excluded: chain C residue 52 TYR Chi-restraints excluded: chain C residue 53 LEU Chi-restraints excluded: chain C residue 56 PHE Chi-restraints excluded: chain C residue 72 VAL Chi-restraints excluded: chain C residue 75 ASP Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 87 PHE Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 96 ILE Chi-restraints excluded: chain C residue 97 GLN Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain C residue 102 ILE Chi-restraints excluded: chain C residue 103 ARG Chi-restraints excluded: chain C residue 108 GLN Chi-restraints excluded: chain C residue 114 PHE Chi-restraints excluded: chain C residue 115 LEU Chi-restraints excluded: chain C residue 126 ARG Chi-restraints excluded: chain C residue 129 CYS Chi-restraints excluded: chain C residue 148 ILE Chi-restraints excluded: chain C residue 152 ARG Chi-restraints excluded: chain C residue 156 VAL Chi-restraints excluded: chain C residue 157 GLN Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 168 VAL Chi-restraints excluded: chain C residue 172 LEU Chi-restraints excluded: chain C residue 176 PRO Chi-restraints excluded: chain C residue 183 ILE Chi-restraints excluded: chain C residue 188 VAL Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 197 LEU Chi-restraints excluded: chain C residue 199 VAL Chi-restraints excluded: chain C residue 206 ARG Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 221 ILE Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 229 ARG Chi-restraints excluded: chain C residue 250 GLN Chi-restraints excluded: chain C residue 254 MET Chi-restraints excluded: chain C residue 257 ILE Chi-restraints excluded: chain C residue 261 ILE Chi-restraints excluded: chain C residue 267 LEU Chi-restraints excluded: chain C residue 303 ILE Chi-restraints excluded: chain C residue 308 PRO Chi-restraints excluded: chain C residue 311 TRP Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 333 ILE Chi-restraints excluded: chain C residue 354 HIS Chi-restraints excluded: chain C residue 356 ILE Chi-restraints excluded: chain C residue 357 ASN Chi-restraints excluded: chain C residue 358 ARG Chi-restraints excluded: chain C residue 360 ILE Chi-restraints excluded: chain C residue 367 CYS Chi-restraints excluded: chain C residue 368 ILE Chi-restraints excluded: chain C residue 373 LEU Chi-restraints excluded: chain C residue 384 PRO Chi-restraints excluded: chain C residue 392 THR Chi-restraints excluded: chain C residue 397 ARG Chi-restraints excluded: chain C residue 398 ARG Chi-restraints excluded: chain C residue 400 VAL Chi-restraints excluded: chain C residue 401 GLN Chi-restraints excluded: chain C residue 415 LYS Chi-restraints excluded: chain C residue 417 THR Chi-restraints excluded: chain C residue 426 PRO Chi-restraints excluded: chain C residue 428 LEU Chi-restraints excluded: chain C residue 436 PHE Chi-restraints excluded: chain C residue 438 MET Chi-restraints excluded: chain C residue 439 ILE Chi-restraints excluded: chain C residue 440 THR Chi-restraints excluded: chain C residue 450 VAL Chi-restraints excluded: chain C residue 456 ARG Chi-restraints excluded: chain C residue 457 ASN Chi-restraints excluded: chain C residue 458 LEU Chi-restraints excluded: chain C residue 459 PHE Chi-restraints excluded: chain C residue 465 MET Chi-restraints excluded: chain C residue 467 PHE Chi-restraints excluded: chain C residue 471 LEU Chi-restraints excluded: chain C residue 479 PRO Chi-restraints excluded: chain C residue 489 VAL Chi-restraints excluded: chain C residue 498 THR Chi-restraints excluded: chain C residue 499 THR Chi-restraints excluded: chain C residue 515 VAL Chi-restraints excluded: chain C residue 528 LYS Chi-restraints excluded: chain C residue 546 PHE Chi-restraints excluded: chain C residue 550 MET Chi-restraints excluded: chain C residue 562 ILE Chi-restraints excluded: chain C residue 563 PRO Chi-restraints excluded: chain C residue 564 ILE Chi-restraints excluded: chain C residue 565 CYS Chi-restraints excluded: chain D residue 31 MET Chi-restraints excluded: chain D residue 39 PRO Chi-restraints excluded: chain D residue 42 TYR Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 49 PHE Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 64 PHE Chi-restraints excluded: chain D residue 72 VAL Chi-restraints excluded: chain D residue 74 HIS Chi-restraints excluded: chain D residue 78 MET Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 88 THR Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 104 LEU Chi-restraints excluded: chain D residue 106 LEU Chi-restraints excluded: chain D residue 108 GLN Chi-restraints excluded: chain D residue 116 VAL Chi-restraints excluded: chain D residue 117 PRO Chi-restraints excluded: chain D residue 130 PRO Chi-restraints excluded: chain D residue 135 ILE Chi-restraints excluded: chain D residue 150 HIS Chi-restraints excluded: chain D residue 157 GLN Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 166 VAL Chi-restraints excluded: chain D residue 167 GLU Chi-restraints excluded: chain D residue 168 VAL Chi-restraints excluded: chain D residue 175 LEU Chi-restraints excluded: chain D residue 176 PRO Chi-restraints excluded: chain D residue 179 LEU Chi-restraints excluded: chain D residue 180 LEU Chi-restraints excluded: chain D residue 188 VAL Chi-restraints excluded: chain D residue 190 PRO Chi-restraints excluded: chain D residue 195 ILE Chi-restraints excluded: chain D residue 200 PHE Chi-restraints excluded: chain D residue 213 ILE Chi-restraints excluded: chain D residue 214 SER Chi-restraints excluded: chain D residue 221 ILE Chi-restraints excluded: chain D residue 222 ILE Chi-restraints excluded: chain D residue 229 ARG Chi-restraints excluded: chain D residue 234 LEU Chi-restraints excluded: chain D residue 255 PHE Chi-restraints excluded: chain D residue 257 ILE Chi-restraints excluded: chain D residue 265 TRP Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 268 CYS Chi-restraints excluded: chain D residue 289 ARG Chi-restraints excluded: chain D residue 295 ASP Chi-restraints excluded: chain D residue 301 PRO Chi-restraints excluded: chain D residue 304 ARG Chi-restraints excluded: chain D residue 308 PRO Chi-restraints excluded: chain D residue 325 PHE Chi-restraints excluded: chain D residue 340 TYR Chi-restraints excluded: chain D residue 366 CYS Chi-restraints excluded: chain D residue 380 THR Chi-restraints excluded: chain D residue 384 PRO Chi-restraints excluded: chain D residue 386 ILE Chi-restraints excluded: chain D residue 409 VAL Chi-restraints excluded: chain D residue 415 LYS Chi-restraints excluded: chain D residue 419 LEU Chi-restraints excluded: chain D residue 426 PRO Chi-restraints excluded: chain D residue 428 LEU Chi-restraints excluded: chain D residue 431 MET Chi-restraints excluded: chain D residue 438 MET Chi-restraints excluded: chain D residue 439 ILE Chi-restraints excluded: chain D residue 444 LEU Chi-restraints excluded: chain D residue 457 ASN Chi-restraints excluded: chain D residue 466 PHE Chi-restraints excluded: chain D residue 470 THR Chi-restraints excluded: chain D residue 472 PRO Chi-restraints excluded: chain D residue 473 ASN Chi-restraints excluded: chain D residue 501 MET Chi-restraints excluded: chain D residue 552 ILE Chi-restraints excluded: chain D residue 564 ILE Chi-restraints excluded: chain D residue 565 CYS Chi-restraints excluded: chain D residue 568 PHE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 94 optimal weight: 8.9990 chunk 157 optimal weight: 9.9990 chunk 90 optimal weight: 40.0000 chunk 201 optimal weight: 9.9990 chunk 126 optimal weight: 8.9990 chunk 143 optimal weight: 30.0000 chunk 132 optimal weight: 50.0000 chunk 46 optimal weight: 8.9990 chunk 156 optimal weight: 30.0000 chunk 131 optimal weight: 20.0000 chunk 138 optimal weight: 6.9990 overall best weight: 8.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 81 GLN ** A 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 513 ASN ** B 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 377 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 230 ASN ** C 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 377 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 526 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5412 r_free = 0.5412 target = 0.354450 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 71)----------------| | r_work = 0.5341 r_free = 0.5341 target = 0.344042 restraints weight = 32938.415| |-----------------------------------------------------------------------------| r_work (start): 0.5332 rms_B_bonded: 1.87 r_work: 0.5233 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work (final): 0.5233 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.5233 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.5233 r_free = 0.5233 target_work(ls_wunit_k1) = 0.329 | | occupancies: max = 1.00 min = 0.72 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.5232 r_free = 0.5232 target_work(ls_wunit_k1) = 0.329 | | occupancies: max = 1.00 min = 0.67 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 4 (10 function evaluations) r_final: 0.5232 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3167 moved from start: 3.0147 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.094 2.721 19411 Z= 6.128 Angle : 9.526 94.555 29828 Z= 5.768 Chirality : 0.381 3.241 2928 Planarity : 0.065 0.323 2712 Dihedral : 37.109 179.117 4532 Min Nonbonded Distance : 1.119 Molprobity Statistics. All-atom Clashscore : 520.66 Ramachandran Plot: Outliers : 43.96 % Allowed : 31.39 % Favored : 24.65 % Rotamer: Outliers : 30.46 % Allowed : 27.32 % Favored : 42.22 % Cbeta Deviations : 54.81 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 70.45 % Twisted General : 58.56 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -9.49 (0.07), residues: 2020 helix: -5.55 (0.04), residues: 588 sheet: None (None), residues: 0 loop : -7.31 (0.07), residues: 1432 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.034 0.004 ARG C 152 TYR 0.114 0.012 TYR B 52 PHE 0.178 0.016 PHE D 200 TRP 0.111 0.012 TRP C 139 HIS 0.050 0.013 HIS C 210 Details of bonding type rmsd/Z covalent geometry : bond 0.08225 / 5.14 (17336) covalent geometry : angle 7.95988 / 5.13 (23676) SS BOND : bond 0.06033 / 3.90 ( 28) SS BOND : angle 11.55698 / 6.79 ( 56) hydrogen bonds : bond 0.93779 / 63.39 ( 968) hydrogen bonds : angle 28.11751 / 20.29 ( 2844) Misc. bond : bond 0.01590 / 0.93 ( 15) link_TRANS : bond 0.16150 / 10.79 ( 2032) link_TRANS : angle 14.02416 / 9.69 ( 6096) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 672 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 513 poor density : 159 time to evaluate : 0.470 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 210 HIS cc_start: 0.3641 (OUTLIER) cc_final: 0.3165 (m90) REVERT: A 227 TYR cc_start: 0.3979 (OUTLIER) cc_final: 0.3675 (p90) REVERT: A 233 PHE cc_start: -0.1317 (OUTLIER) cc_final: -0.1560 (t80) REVERT: A 254 MET cc_start: 0.3455 (pmm) cc_final: 0.2760 (pmm) REVERT: A 310 GLN cc_start: 0.1764 (OUTLIER) cc_final: 0.1560 (mm-40) REVERT: A 360 ILE cc_start: 0.3284 (OUTLIER) cc_final: 0.3082 (mm) REVERT: A 375 THR cc_start: 0.5988 (p) cc_final: 0.5522 (t) REVERT: A 456 ARG cc_start: 0.4391 (OUTLIER) cc_final: 0.4099 (ttp80) REVERT: B 42 TYR cc_start: 0.3082 (OUTLIER) cc_final: 0.2715 (p90) REVERT: B 135 ILE cc_start: 0.1579 (OUTLIER) cc_final: 0.0941 (mp) REVERT: B 150 HIS cc_start: 0.3950 (OUTLIER) cc_final: 0.3505 (t70) REVERT: B 258 MET cc_start: 0.0772 (tpt) cc_final: 0.0209 (tpt) REVERT: B 284 TYR cc_start: 0.2477 (OUTLIER) cc_final: 0.1833 (m-10) REVERT: C 80 SER cc_start: 0.6058 (p) cc_final: 0.5565 (m) REVERT: C 358 ARG cc_start: 0.4097 (OUTLIER) cc_final: 0.3793 (ttp-170) REVERT: C 406 ILE cc_start: 0.0243 (OUTLIER) cc_final: -0.0171 (mt) REVERT: C 448 GLN cc_start: -0.0860 (OUTLIER) cc_final: -0.1152 (tt0) REVERT: C 473 ASN cc_start: 0.4208 (OUTLIER) cc_final: 0.3784 (t0) REVERT: C 527 TRP cc_start: 0.2329 (OUTLIER) cc_final: 0.0829 (t60) REVERT: D 32 LEU cc_start: 0.2563 (OUTLIER) cc_final: 0.2207 (tt) REVERT: D 42 TYR cc_start: 0.2865 (OUTLIER) cc_final: 0.2449 (p90) REVERT: D 89 CYS cc_start: 0.5149 (OUTLIER) cc_final: 0.4852 (p) REVERT: D 150 HIS cc_start: 0.4485 (OUTLIER) cc_final: 0.4189 (t70) REVERT: D 284 TYR cc_start: 0.3049 (OUTLIER) cc_final: 0.2478 (m-80) REVERT: D 304 ARG cc_start: -0.2009 (OUTLIER) cc_final: -0.2302 (tmm-80) outliers start: 513 outliers final: 318 residues processed: 607 average time/residue: 0.3112 time to fit residues: 230.6230 Evaluate side-chains 489 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 339 poor density : 150 time to evaluate : 0.553 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 LEU Chi-restraints excluded: chain A residue 40 PRO Chi-restraints excluded: chain A residue 45 ILE Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 50 GLN Chi-restraints excluded: chain A residue 51 HIS Chi-restraints excluded: chain A residue 52 TYR Chi-restraints excluded: chain A residue 53 LEU Chi-restraints excluded: chain A residue 56 PHE Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 72 VAL Chi-restraints excluded: chain A residue 75 ASP Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 95 LEU Chi-restraints excluded: chain A residue 97 GLN Chi-restraints excluded: chain A residue 98 THR Chi-restraints excluded: chain A residue 102 ILE Chi-restraints excluded: chain A residue 105 PRO Chi-restraints excluded: chain A residue 108 GLN Chi-restraints excluded: chain A residue 114 PHE Chi-restraints excluded: chain A residue 136 TYR Chi-restraints excluded: chain A residue 149 TRP Chi-restraints excluded: chain A residue 152 ARG Chi-restraints excluded: chain A residue 153 ILE Chi-restraints excluded: chain A residue 155 GLU Chi-restraints excluded: chain A residue 161 MET Chi-restraints excluded: chain A residue 167 GLU Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 176 PRO Chi-restraints excluded: chain A residue 182 TYR Chi-restraints excluded: chain A residue 183 ILE Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 195 ILE Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain A residue 206 ARG Chi-restraints excluded: chain A residue 210 HIS Chi-restraints excluded: chain A residue 219 LEU Chi-restraints excluded: chain A residue 225 SER Chi-restraints excluded: chain A residue 226 GLN Chi-restraints excluded: chain A residue 227 TYR Chi-restraints excluded: chain A residue 233 PHE Chi-restraints excluded: chain A residue 250 GLN Chi-restraints excluded: chain A residue 253 LYS Chi-restraints excluded: chain A residue 261 ILE Chi-restraints excluded: chain A residue 265 TRP Chi-restraints excluded: chain A residue 271 LEU Chi-restraints excluded: chain A residue 287 GLN Chi-restraints excluded: chain A residue 290 THR Chi-restraints excluded: chain A residue 308 PRO Chi-restraints excluded: chain A residue 310 GLN Chi-restraints excluded: chain A residue 321 VAL Chi-restraints excluded: chain A residue 333 ILE Chi-restraints excluded: chain A residue 360 ILE Chi-restraints excluded: chain A residue 363 GLU Chi-restraints excluded: chain A residue 367 CYS Chi-restraints excluded: chain A residue 368 ILE Chi-restraints excluded: chain A residue 380 THR Chi-restraints excluded: chain A residue 384 PRO Chi-restraints excluded: chain A residue 392 THR Chi-restraints excluded: chain A residue 397 ARG Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain A residue 406 ILE Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 426 PRO Chi-restraints excluded: chain A residue 434 THR Chi-restraints excluded: chain A residue 436 PHE Chi-restraints excluded: chain A residue 439 ILE Chi-restraints excluded: chain A residue 440 THR Chi-restraints excluded: chain A residue 448 GLN Chi-restraints excluded: chain A residue 456 ARG Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 465 MET Chi-restraints excluded: chain A residue 467 PHE Chi-restraints excluded: chain A residue 479 PRO Chi-restraints excluded: chain A residue 494 ILE Chi-restraints excluded: chain A residue 518 SER Chi-restraints excluded: chain A residue 528 LYS Chi-restraints excluded: chain A residue 562 ILE Chi-restraints excluded: chain A residue 563 PRO Chi-restraints excluded: chain A residue 564 ILE Chi-restraints excluded: chain A residue 565 CYS Chi-restraints excluded: chain B residue 31 MET Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 39 PRO Chi-restraints excluded: chain B residue 42 TYR Chi-restraints excluded: chain B residue 45 ILE Chi-restraints excluded: chain B residue 53 LEU Chi-restraints excluded: chain B residue 60 ILE Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 64 PHE Chi-restraints excluded: chain B residue 74 HIS Chi-restraints excluded: chain B residue 83 ILE Chi-restraints excluded: chain B residue 85 THR Chi-restraints excluded: chain B residue 86 ILE Chi-restraints excluded: chain B residue 87 PHE Chi-restraints excluded: chain B residue 88 THR Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 97 GLN Chi-restraints excluded: chain B residue 99 THR Chi-restraints excluded: chain B residue 104 LEU Chi-restraints excluded: chain B residue 116 VAL Chi-restraints excluded: chain B residue 117 PRO Chi-restraints excluded: chain B residue 130 PRO Chi-restraints excluded: chain B residue 135 ILE Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 149 TRP Chi-restraints excluded: chain B residue 150 HIS Chi-restraints excluded: chain B residue 153 ILE Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 160 ILE Chi-restraints excluded: chain B residue 166 VAL Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 179 LEU Chi-restraints excluded: chain B residue 185 PRO Chi-restraints excluded: chain B residue 190 PRO Chi-restraints excluded: chain B residue 195 ILE Chi-restraints excluded: chain B residue 197 LEU Chi-restraints excluded: chain B residue 200 PHE Chi-restraints excluded: chain B residue 201 GLN Chi-restraints excluded: chain B residue 211 TRP Chi-restraints excluded: chain B residue 213 ILE Chi-restraints excluded: chain B residue 214 SER Chi-restraints excluded: chain B residue 221 ILE Chi-restraints excluded: chain B residue 223 LEU Chi-restraints excluded: chain B residue 229 ARG Chi-restraints excluded: chain B residue 255 PHE Chi-restraints excluded: chain B residue 257 ILE Chi-restraints excluded: chain B residue 268 CYS Chi-restraints excluded: chain B residue 284 TYR Chi-restraints excluded: chain B residue 301 PRO Chi-restraints excluded: chain B residue 308 PRO Chi-restraints excluded: chain B residue 325 PHE Chi-restraints excluded: chain B residue 326 SER Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 339 TYR Chi-restraints excluded: chain B residue 340 TYR Chi-restraints excluded: chain B residue 344 ARG Chi-restraints excluded: chain B residue 360 ILE Chi-restraints excluded: chain B residue 366 CYS Chi-restraints excluded: chain B residue 384 PRO Chi-restraints excluded: chain B residue 385 ASN Chi-restraints excluded: chain B residue 386 ILE Chi-restraints excluded: chain B residue 399 VAL Chi-restraints excluded: chain B residue 407 MET Chi-restraints excluded: chain B residue 409 VAL Chi-restraints excluded: chain B residue 415 LYS Chi-restraints excluded: chain B residue 420 PHE Chi-restraints excluded: chain B residue 426 PRO Chi-restraints excluded: chain B residue 427 ILE Chi-restraints excluded: chain B residue 428 LEU Chi-restraints excluded: chain B residue 431 MET Chi-restraints excluded: chain B residue 438 MET Chi-restraints excluded: chain B residue 444 LEU Chi-restraints excluded: chain B residue 452 MET Chi-restraints excluded: chain B residue 456 ARG Chi-restraints excluded: chain B residue 465 MET Chi-restraints excluded: chain B residue 466 PHE Chi-restraints excluded: chain B residue 472 PRO Chi-restraints excluded: chain B residue 473 ASN Chi-restraints excluded: chain B residue 501 MET Chi-restraints excluded: chain B residue 509 PHE Chi-restraints excluded: chain B residue 514 THR Chi-restraints excluded: chain B residue 516 PRO Chi-restraints excluded: chain B residue 519 PRO Chi-restraints excluded: chain B residue 565 CYS Chi-restraints excluded: chain B residue 568 PHE Chi-restraints excluded: chain C residue 32 LEU Chi-restraints excluded: chain C residue 40 PRO Chi-restraints excluded: chain C residue 45 ILE Chi-restraints excluded: chain C residue 49 PHE Chi-restraints excluded: chain C residue 50 GLN Chi-restraints excluded: chain C residue 51 HIS Chi-restraints excluded: chain C residue 52 TYR Chi-restraints excluded: chain C residue 56 PHE Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 72 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 87 PHE Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 94 THR Chi-restraints excluded: chain C residue 96 ILE Chi-restraints excluded: chain C residue 97 GLN Chi-restraints excluded: chain C residue 98 THR Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain C residue 102 ILE Chi-restraints excluded: chain C residue 103 ARG Chi-restraints excluded: chain C residue 114 PHE Chi-restraints excluded: chain C residue 126 ARG Chi-restraints excluded: chain C residue 129 CYS Chi-restraints excluded: chain C residue 136 TYR Chi-restraints excluded: chain C residue 138 ASN Chi-restraints excluded: chain C residue 148 ILE Chi-restraints excluded: chain C residue 152 ARG Chi-restraints excluded: chain C residue 155 GLU Chi-restraints excluded: chain C residue 157 GLN Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 164 SER Chi-restraints excluded: chain C residue 172 LEU Chi-restraints excluded: chain C residue 187 THR Chi-restraints excluded: chain C residue 188 VAL Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 195 ILE Chi-restraints excluded: chain C residue 197 LEU Chi-restraints excluded: chain C residue 199 VAL Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 253 LYS Chi-restraints excluded: chain C residue 254 MET Chi-restraints excluded: chain C residue 257 ILE Chi-restraints excluded: chain C residue 261 ILE Chi-restraints excluded: chain C residue 265 TRP Chi-restraints excluded: chain C residue 267 LEU Chi-restraints excluded: chain C residue 271 LEU Chi-restraints excluded: chain C residue 290 THR Chi-restraints excluded: chain C residue 306 PRO Chi-restraints excluded: chain C residue 308 PRO Chi-restraints excluded: chain C residue 310 GLN Chi-restraints excluded: chain C residue 311 TRP Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 333 ILE Chi-restraints excluded: chain C residue 354 HIS Chi-restraints excluded: chain C residue 356 ILE Chi-restraints excluded: chain C residue 357 ASN Chi-restraints excluded: chain C residue 358 ARG Chi-restraints excluded: chain C residue 360 ILE Chi-restraints excluded: chain C residue 367 CYS Chi-restraints excluded: chain C residue 373 LEU Chi-restraints excluded: chain C residue 384 PRO Chi-restraints excluded: chain C residue 398 ARG Chi-restraints excluded: chain C residue 400 VAL Chi-restraints excluded: chain C residue 406 ILE Chi-restraints excluded: chain C residue 407 MET Chi-restraints excluded: chain C residue 417 THR Chi-restraints excluded: chain C residue 426 PRO Chi-restraints excluded: chain C residue 428 LEU Chi-restraints excluded: chain C residue 436 PHE Chi-restraints excluded: chain C residue 438 MET Chi-restraints excluded: chain C residue 439 ILE Chi-restraints excluded: chain C residue 440 THR Chi-restraints excluded: chain C residue 448 GLN Chi-restraints excluded: chain C residue 450 VAL Chi-restraints excluded: chain C residue 456 ARG Chi-restraints excluded: chain C residue 459 PHE Chi-restraints excluded: chain C residue 465 MET Chi-restraints excluded: chain C residue 467 PHE Chi-restraints excluded: chain C residue 473 ASN Chi-restraints excluded: chain C residue 479 PRO Chi-restraints excluded: chain C residue 489 VAL Chi-restraints excluded: chain C residue 494 ILE Chi-restraints excluded: chain C residue 510 ILE Chi-restraints excluded: chain C residue 515 VAL Chi-restraints excluded: chain C residue 516 PRO Chi-restraints excluded: chain C residue 518 SER Chi-restraints excluded: chain C residue 522 ARG Chi-restraints excluded: chain C residue 527 TRP Chi-restraints excluded: chain C residue 528 LYS Chi-restraints excluded: chain C residue 546 PHE Chi-restraints excluded: chain C residue 562 ILE Chi-restraints excluded: chain C residue 563 PRO Chi-restraints excluded: chain C residue 564 ILE Chi-restraints excluded: chain D residue 31 MET Chi-restraints excluded: chain D residue 32 LEU Chi-restraints excluded: chain D residue 39 PRO Chi-restraints excluded: chain D residue 42 TYR Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 64 PHE Chi-restraints excluded: chain D residue 72 VAL Chi-restraints excluded: chain D residue 74 HIS Chi-restraints excluded: chain D residue 77 HIS Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 88 THR Chi-restraints excluded: chain D residue 89 CYS Chi-restraints excluded: chain D residue 90 VAL Chi-restraints excluded: chain D residue 93 THR Chi-restraints excluded: chain D residue 95 LEU Chi-restraints excluded: chain D residue 99 THR Chi-restraints excluded: chain D residue 103 ARG Chi-restraints excluded: chain D residue 114 PHE Chi-restraints excluded: chain D residue 116 VAL Chi-restraints excluded: chain D residue 117 PRO Chi-restraints excluded: chain D residue 130 PRO Chi-restraints excluded: chain D residue 150 HIS Chi-restraints excluded: chain D residue 154 ARG Chi-restraints excluded: chain D residue 157 GLN Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 168 VAL Chi-restraints excluded: chain D residue 175 LEU Chi-restraints excluded: chain D residue 179 LEU Chi-restraints excluded: chain D residue 188 VAL Chi-restraints excluded: chain D residue 190 PRO Chi-restraints excluded: chain D residue 195 ILE Chi-restraints excluded: chain D residue 200 PHE Chi-restraints excluded: chain D residue 213 ILE Chi-restraints excluded: chain D residue 214 SER Chi-restraints excluded: chain D residue 221 ILE Chi-restraints excluded: chain D residue 222 ILE Chi-restraints excluded: chain D residue 234 LEU Chi-restraints excluded: chain D residue 255 PHE Chi-restraints excluded: chain D residue 262 MET Chi-restraints excluded: chain D residue 265 TRP Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 268 CYS Chi-restraints excluded: chain D residue 284 TYR Chi-restraints excluded: chain D residue 301 PRO Chi-restraints excluded: chain D residue 304 ARG Chi-restraints excluded: chain D residue 308 PRO Chi-restraints excluded: chain D residue 325 PHE Chi-restraints excluded: chain D residue 334 GLU Chi-restraints excluded: chain D residue 340 TYR Chi-restraints excluded: chain D residue 345 LEU Chi-restraints excluded: chain D residue 366 CYS Chi-restraints excluded: chain D residue 384 PRO Chi-restraints excluded: chain D residue 386 ILE Chi-restraints excluded: chain D residue 409 VAL Chi-restraints excluded: chain D residue 426 PRO Chi-restraints excluded: chain D residue 428 LEU Chi-restraints excluded: chain D residue 431 MET Chi-restraints excluded: chain D residue 438 MET Chi-restraints excluded: chain D residue 439 ILE Chi-restraints excluded: chain D residue 444 LEU Chi-restraints excluded: chain D residue 456 ARG Chi-restraints excluded: chain D residue 457 ASN Chi-restraints excluded: chain D residue 460 VAL Chi-restraints excluded: chain D residue 466 PHE Chi-restraints excluded: chain D residue 472 PRO Chi-restraints excluded: chain D residue 501 MET Chi-restraints excluded: chain D residue 502 PHE Chi-restraints excluded: chain D residue 513 ASN Chi-restraints excluded: chain D residue 515 VAL Chi-restraints excluded: chain D residue 564 ILE Chi-restraints excluded: chain D residue 565 CYS Chi-restraints excluded: chain D residue 568 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 127 optimal weight: 6.9990 chunk 96 optimal weight: 6.9990 chunk 44 optimal weight: 6.9990 chunk 133 optimal weight: 20.0000 chunk 92 optimal weight: 20.0000 chunk 109 optimal weight: 8.9990 chunk 9 optimal weight: 6.9990 chunk 51 optimal weight: 40.0000 chunk 37 optimal weight: 5.9990 chunk 56 optimal weight: 40.0000 chunk 114 optimal weight: 9.9990 overall best weight: 6.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 513 ASN ** B 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 377 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 453 ASN ** B 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 377 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5454 r_free = 0.5454 target = 0.359859 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 69)----------------| | r_work = 0.5387 r_free = 0.5387 target = 0.349974 restraints weight = 32512.604| |-----------------------------------------------------------------------------| r_work (start): 0.5369 rms_B_bonded: 1.94 r_work: 0.5264 rms_B_bonded: 2.93 restraints_weight: 0.5000 r_work (final): 0.5264 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.5273 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.5273 r_free = 0.5273 target_work(ls_wunit_k1) = 0.335 | | occupancies: max = 1.00 min = 0.67 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.5273 r_free = 0.5273 target_work(ls_wunit_k1) = 0.334 | | occupancies: max = 1.00 min = 0.60 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 4 (5 function evaluations) r_final: 0.5273 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.2870 moved from start: 3.1832 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.093 2.670 19411 Z= 6.102 Angle : 9.473 92.616 29828 Z= 5.735 Chirality : 0.374 3.155 2928 Planarity : 0.065 0.292 2712 Dihedral : 37.107 179.799 4532 Min Nonbonded Distance : 1.120 Molprobity Statistics. All-atom Clashscore : 500.67 Ramachandran Plot: Outliers : 43.56 % Allowed : 30.89 % Favored : 25.54 % Rotamer: Outliers : 27.38 % Allowed : 28.86 % Favored : 43.76 % Cbeta Deviations : 54.27 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 71.97 % Twisted General : 58.72 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -9.53 (0.07), residues: 2020 helix: -5.56 (0.04), residues: 596 sheet: None (None), residues: 0 loop : -7.35 (0.07), residues: 1424 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.032 0.004 ARG D 397 TYR 0.101 0.010 TYR B 52 PHE 0.179 0.016 PHE D 200 TRP 0.108 0.013 TRP B 149 HIS 0.051 0.013 HIS C 51 Details of bonding type rmsd/Z covalent geometry : bond 0.08145 / 5.12 (17336) covalent geometry : angle 7.90595 / 5.10 (23676) SS BOND : bond 0.06136 / 4.00 ( 28) SS BOND : angle 11.50207 / 6.81 ( 56) hydrogen bonds : bond 0.94487 / 63.92 ( 968) hydrogen bonds : angle 28.07456 / 20.28 ( 2844) Misc. bond : bond 0.01569 / 0.91 ( 15) link_TRANS : bond 0.16081 / 10.74 ( 2032) link_TRANS : angle 13.96698 / 9.64 ( 6096) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 602 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 461 poor density : 141 time to evaluate : 0.488 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 164 SER cc_start: 0.2769 (OUTLIER) cc_final: 0.1785 (m) REVERT: A 210 HIS cc_start: 0.2931 (OUTLIER) cc_final: 0.2514 (m90) REVERT: A 254 MET cc_start: 0.3344 (pmm) cc_final: 0.2996 (pmm) REVERT: A 310 GLN cc_start: 0.0916 (OUTLIER) cc_final: 0.0068 (mm-40) REVERT: B 42 TYR cc_start: 0.2704 (OUTLIER) cc_final: 0.2413 (p90) REVERT: B 70 LEU cc_start: 0.6083 (OUTLIER) cc_final: 0.5794 (tp) REVERT: B 78 MET cc_start: 0.3518 (ttt) cc_final: 0.3289 (ttm) REVERT: B 135 ILE cc_start: 0.1638 (OUTLIER) cc_final: 0.1145 (mt) REVERT: B 150 HIS cc_start: 0.3654 (OUTLIER) cc_final: 0.3273 (t-90) REVERT: B 258 MET cc_start: 0.0635 (tpt) cc_final: 0.0033 (tpt) REVERT: B 295 ASP cc_start: 0.1944 (OUTLIER) cc_final: 0.1235 (t0) REVERT: C 164 SER cc_start: 0.2908 (OUTLIER) cc_final: 0.2033 (t) REVERT: C 210 HIS cc_start: 0.3356 (OUTLIER) cc_final: 0.2863 (m90) REVERT: C 229 ARG cc_start: 0.4730 (OUTLIER) cc_final: 0.4104 (ttt180) REVERT: C 339 TYR cc_start: 0.4841 (m-80) cc_final: 0.4592 (m-10) REVERT: C 408 LEU cc_start: 0.0732 (OUTLIER) cc_final: 0.0368 (pt) REVERT: C 431 MET cc_start: 0.5460 (ttt) cc_final: 0.5184 (ttt) REVERT: C 527 TRP cc_start: 0.1175 (OUTLIER) cc_final: 0.0474 (t60) REVERT: C 558 PHE cc_start: 0.0963 (OUTLIER) cc_final: 0.0710 (t80) REVERT: D 42 TYR cc_start: 0.2804 (OUTLIER) cc_final: 0.2431 (p90) REVERT: D 89 CYS cc_start: 0.4326 (OUTLIER) cc_final: 0.4073 (p) REVERT: D 104 LEU cc_start: 0.5111 (OUTLIER) cc_final: 0.4546 (mt) REVERT: D 150 HIS cc_start: 0.4212 (OUTLIER) cc_final: 0.3836 (t-170) REVERT: D 250 GLN cc_start: 0.1219 (OUTLIER) cc_final: 0.0983 (pm20) REVERT: D 258 MET cc_start: 0.1147 (tpt) cc_final: 0.0490 (tpt) REVERT: D 265 TRP cc_start: 0.4044 (OUTLIER) cc_final: 0.3781 (t60) REVERT: D 301 PRO cc_start: -0.1331 (OUTLIER) cc_final: -0.1668 (Cg_endo) REVERT: D 398 ARG cc_start: 0.5417 (OUTLIER) cc_final: 0.5181 (tpp80) REVERT: D 456 ARG cc_start: 0.3334 (OUTLIER) cc_final: 0.2325 (mmt-90) REVERT: D 528 LYS cc_start: 0.4209 (OUTLIER) cc_final: 0.3021 (ptmt) outliers start: 461 outliers final: 274 residues processed: 556 average time/residue: 0.2920 time to fit residues: 198.3104 Evaluate side-chains 427 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 298 poor density : 129 time to evaluate : 0.380 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 LEU Chi-restraints excluded: chain A residue 40 PRO Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 45 ILE Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 49 PHE Chi-restraints excluded: chain A residue 50 GLN Chi-restraints excluded: chain A residue 51 HIS Chi-restraints excluded: chain A residue 56 PHE Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 72 VAL Chi-restraints excluded: chain A residue 75 ASP Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 97 GLN Chi-restraints excluded: chain A residue 98 THR Chi-restraints excluded: chain A residue 100 VAL Chi-restraints excluded: chain A residue 102 ILE Chi-restraints excluded: chain A residue 110 SER Chi-restraints excluded: chain A residue 114 PHE Chi-restraints excluded: chain A residue 135 ILE Chi-restraints excluded: chain A residue 136 TYR Chi-restraints excluded: chain A residue 149 TRP Chi-restraints excluded: chain A residue 153 ILE Chi-restraints excluded: chain A residue 155 GLU Chi-restraints excluded: chain A residue 157 GLN Chi-restraints excluded: chain A residue 164 SER Chi-restraints excluded: chain A residue 167 GLU Chi-restraints excluded: chain A residue 172 LEU Chi-restraints excluded: chain A residue 182 TYR Chi-restraints excluded: chain A residue 183 ILE Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 197 LEU Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain A residue 210 HIS Chi-restraints excluded: chain A residue 225 SER Chi-restraints excluded: chain A residue 226 GLN Chi-restraints excluded: chain A residue 253 LYS Chi-restraints excluded: chain A residue 265 TRP Chi-restraints excluded: chain A residue 271 LEU Chi-restraints excluded: chain A residue 287 GLN Chi-restraints excluded: chain A residue 290 THR Chi-restraints excluded: chain A residue 306 PRO Chi-restraints excluded: chain A residue 308 PRO Chi-restraints excluded: chain A residue 310 GLN Chi-restraints excluded: chain A residue 321 VAL Chi-restraints excluded: chain A residue 333 ILE Chi-restraints excluded: chain A residue 367 CYS Chi-restraints excluded: chain A residue 368 ILE Chi-restraints excluded: chain A residue 384 PRO Chi-restraints excluded: chain A residue 392 THR Chi-restraints excluded: chain A residue 394 VAL Chi-restraints excluded: chain A residue 406 ILE Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 423 LEU Chi-restraints excluded: chain A residue 426 PRO Chi-restraints excluded: chain A residue 436 PHE Chi-restraints excluded: chain A residue 439 ILE Chi-restraints excluded: chain A residue 440 THR Chi-restraints excluded: chain A residue 448 GLN Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 465 MET Chi-restraints excluded: chain A residue 467 PHE Chi-restraints excluded: chain A residue 479 PRO Chi-restraints excluded: chain A residue 494 ILE Chi-restraints excluded: chain A residue 546 PHE Chi-restraints excluded: chain A residue 562 ILE Chi-restraints excluded: chain A residue 563 PRO Chi-restraints excluded: chain A residue 564 ILE Chi-restraints excluded: chain A residue 565 CYS Chi-restraints excluded: chain B residue 31 MET Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 39 PRO Chi-restraints excluded: chain B residue 42 TYR Chi-restraints excluded: chain B residue 50 GLN Chi-restraints excluded: chain B residue 53 LEU Chi-restraints excluded: chain B residue 60 ILE Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 64 PHE Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 85 THR Chi-restraints excluded: chain B residue 86 ILE Chi-restraints excluded: chain B residue 88 THR Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 97 GLN Chi-restraints excluded: chain B residue 104 LEU Chi-restraints excluded: chain B residue 117 PRO Chi-restraints excluded: chain B residue 130 PRO Chi-restraints excluded: chain B residue 135 ILE Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 149 TRP Chi-restraints excluded: chain B residue 150 HIS Chi-restraints excluded: chain B residue 153 ILE Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 160 ILE Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 179 LEU Chi-restraints excluded: chain B residue 185 PRO Chi-restraints excluded: chain B residue 190 PRO Chi-restraints excluded: chain B residue 195 ILE Chi-restraints excluded: chain B residue 197 LEU Chi-restraints excluded: chain B residue 200 PHE Chi-restraints excluded: chain B residue 201 GLN Chi-restraints excluded: chain B residue 213 ILE Chi-restraints excluded: chain B residue 214 SER Chi-restraints excluded: chain B residue 221 ILE Chi-restraints excluded: chain B residue 223 LEU Chi-restraints excluded: chain B residue 255 PHE Chi-restraints excluded: chain B residue 268 CYS Chi-restraints excluded: chain B residue 295 ASP Chi-restraints excluded: chain B residue 301 PRO Chi-restraints excluded: chain B residue 306 PRO Chi-restraints excluded: chain B residue 308 PRO Chi-restraints excluded: chain B residue 313 LEU Chi-restraints excluded: chain B residue 325 PHE Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 339 TYR Chi-restraints excluded: chain B residue 340 TYR Chi-restraints excluded: chain B residue 344 ARG Chi-restraints excluded: chain B residue 366 CYS Chi-restraints excluded: chain B residue 372 LEU Chi-restraints excluded: chain B residue 384 PRO Chi-restraints excluded: chain B residue 385 ASN Chi-restraints excluded: chain B residue 386 ILE Chi-restraints excluded: chain B residue 399 VAL Chi-restraints excluded: chain B residue 407 MET Chi-restraints excluded: chain B residue 415 LYS Chi-restraints excluded: chain B residue 420 PHE Chi-restraints excluded: chain B residue 426 PRO Chi-restraints excluded: chain B residue 427 ILE Chi-restraints excluded: chain B residue 428 LEU Chi-restraints excluded: chain B residue 431 MET Chi-restraints excluded: chain B residue 438 MET Chi-restraints excluded: chain B residue 444 LEU Chi-restraints excluded: chain B residue 456 ARG Chi-restraints excluded: chain B residue 465 MET Chi-restraints excluded: chain B residue 466 PHE Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 472 PRO Chi-restraints excluded: chain B residue 473 ASN Chi-restraints excluded: chain B residue 497 LEU Chi-restraints excluded: chain B residue 501 MET Chi-restraints excluded: chain B residue 509 PHE Chi-restraints excluded: chain B residue 513 ASN Chi-restraints excluded: chain B residue 514 THR Chi-restraints excluded: chain B residue 516 PRO Chi-restraints excluded: chain B residue 565 CYS Chi-restraints excluded: chain B residue 568 PHE Chi-restraints excluded: chain C residue 38 VAL Chi-restraints excluded: chain C residue 40 PRO Chi-restraints excluded: chain C residue 45 ILE Chi-restraints excluded: chain C residue 49 PHE Chi-restraints excluded: chain C residue 50 GLN Chi-restraints excluded: chain C residue 51 HIS Chi-restraints excluded: chain C residue 52 TYR Chi-restraints excluded: chain C residue 53 LEU Chi-restraints excluded: chain C residue 56 PHE Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 72 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 87 PHE Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 97 GLN Chi-restraints excluded: chain C residue 98 THR Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain C residue 102 ILE Chi-restraints excluded: chain C residue 103 ARG Chi-restraints excluded: chain C residue 108 GLN Chi-restraints excluded: chain C residue 114 PHE Chi-restraints excluded: chain C residue 129 CYS Chi-restraints excluded: chain C residue 136 TYR Chi-restraints excluded: chain C residue 138 ASN Chi-restraints excluded: chain C residue 148 ILE Chi-restraints excluded: chain C residue 152 ARG Chi-restraints excluded: chain C residue 155 GLU Chi-restraints excluded: chain C residue 157 GLN Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 164 SER Chi-restraints excluded: chain C residue 185 PRO Chi-restraints excluded: chain C residue 188 VAL Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 197 LEU Chi-restraints excluded: chain C residue 199 VAL Chi-restraints excluded: chain C residue 210 HIS Chi-restraints excluded: chain C residue 213 ILE Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 229 ARG Chi-restraints excluded: chain C residue 253 LYS Chi-restraints excluded: chain C residue 254 MET Chi-restraints excluded: chain C residue 261 ILE Chi-restraints excluded: chain C residue 265 TRP Chi-restraints excluded: chain C residue 267 LEU Chi-restraints excluded: chain C residue 290 THR Chi-restraints excluded: chain C residue 306 PRO Chi-restraints excluded: chain C residue 308 PRO Chi-restraints excluded: chain C residue 310 GLN Chi-restraints excluded: chain C residue 311 TRP Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 324 MET Chi-restraints excluded: chain C residue 333 ILE Chi-restraints excluded: chain C residue 354 HIS Chi-restraints excluded: chain C residue 356 ILE Chi-restraints excluded: chain C residue 373 LEU Chi-restraints excluded: chain C residue 384 PRO Chi-restraints excluded: chain C residue 398 ARG Chi-restraints excluded: chain C residue 400 VAL Chi-restraints excluded: chain C residue 406 ILE Chi-restraints excluded: chain C residue 407 MET Chi-restraints excluded: chain C residue 408 LEU Chi-restraints excluded: chain C residue 415 LYS Chi-restraints excluded: chain C residue 417 THR Chi-restraints excluded: chain C residue 423 LEU Chi-restraints excluded: chain C residue 426 PRO Chi-restraints excluded: chain C residue 428 LEU Chi-restraints excluded: chain C residue 436 PHE Chi-restraints excluded: chain C residue 439 ILE Chi-restraints excluded: chain C residue 440 THR Chi-restraints excluded: chain C residue 465 MET Chi-restraints excluded: chain C residue 467 PHE Chi-restraints excluded: chain C residue 479 PRO Chi-restraints excluded: chain C residue 489 VAL Chi-restraints excluded: chain C residue 510 ILE Chi-restraints excluded: chain C residue 527 TRP Chi-restraints excluded: chain C residue 528 LYS Chi-restraints excluded: chain C residue 558 PHE Chi-restraints excluded: chain C residue 562 ILE Chi-restraints excluded: chain C residue 563 PRO Chi-restraints excluded: chain C residue 564 ILE Chi-restraints excluded: chain D residue 31 MET Chi-restraints excluded: chain D residue 39 PRO Chi-restraints excluded: chain D residue 42 TYR Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 64 PHE Chi-restraints excluded: chain D residue 72 VAL Chi-restraints excluded: chain D residue 77 HIS Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 88 THR Chi-restraints excluded: chain D residue 89 CYS Chi-restraints excluded: chain D residue 93 THR Chi-restraints excluded: chain D residue 99 THR Chi-restraints excluded: chain D residue 104 LEU Chi-restraints excluded: chain D residue 108 GLN Chi-restraints excluded: chain D residue 114 PHE Chi-restraints excluded: chain D residue 116 VAL Chi-restraints excluded: chain D residue 117 PRO Chi-restraints excluded: chain D residue 130 PRO Chi-restraints excluded: chain D residue 150 HIS Chi-restraints excluded: chain D residue 153 ILE Chi-restraints excluded: chain D residue 157 GLN Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 168 VAL Chi-restraints excluded: chain D residue 175 LEU Chi-restraints excluded: chain D residue 179 LEU Chi-restraints excluded: chain D residue 185 PRO Chi-restraints excluded: chain D residue 188 VAL Chi-restraints excluded: chain D residue 190 PRO Chi-restraints excluded: chain D residue 195 ILE Chi-restraints excluded: chain D residue 200 PHE Chi-restraints excluded: chain D residue 221 ILE Chi-restraints excluded: chain D residue 222 ILE Chi-restraints excluded: chain D residue 224 PHE Chi-restraints excluded: chain D residue 250 GLN Chi-restraints excluded: chain D residue 265 TRP Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 268 CYS Chi-restraints excluded: chain D residue 289 ARG Chi-restraints excluded: chain D residue 297 MET Chi-restraints excluded: chain D residue 301 PRO Chi-restraints excluded: chain D residue 308 PRO Chi-restraints excluded: chain D residue 325 PHE Chi-restraints excluded: chain D residue 334 GLU Chi-restraints excluded: chain D residue 340 TYR Chi-restraints excluded: chain D residue 365 ILE Chi-restraints excluded: chain D residue 366 CYS Chi-restraints excluded: chain D residue 384 PRO Chi-restraints excluded: chain D residue 386 ILE Chi-restraints excluded: chain D residue 398 ARG Chi-restraints excluded: chain D residue 406 ILE Chi-restraints excluded: chain D residue 420 PHE Chi-restraints excluded: chain D residue 426 PRO Chi-restraints excluded: chain D residue 428 LEU Chi-restraints excluded: chain D residue 431 MET Chi-restraints excluded: chain D residue 438 MET Chi-restraints excluded: chain D residue 439 ILE Chi-restraints excluded: chain D residue 444 LEU Chi-restraints excluded: chain D residue 456 ARG Chi-restraints excluded: chain D residue 460 VAL Chi-restraints excluded: chain D residue 466 PHE Chi-restraints excluded: chain D residue 472 PRO Chi-restraints excluded: chain D residue 501 MET Chi-restraints excluded: chain D residue 525 ILE Chi-restraints excluded: chain D residue 528 LYS Chi-restraints excluded: chain D residue 560 LYS Chi-restraints excluded: chain D residue 564 ILE Chi-restraints excluded: chain D residue 565 CYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 7 optimal weight: 30.0000 chunk 176 optimal weight: 7.9990 chunk 13 optimal weight: 50.0000 chunk 170 optimal weight: 7.9990 chunk 194 optimal weight: 10.0000 chunk 149 optimal weight: 6.9990 chunk 164 optimal weight: 50.0000 chunk 101 optimal weight: 5.9990 chunk 89 optimal weight: 30.0000 chunk 26 optimal weight: 6.9990 chunk 74 optimal weight: 9.9990 overall best weight: 7.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 513 ASN ** B 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 377 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 448 GLN ** C 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 377 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 446 ASN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5456 r_free = 0.5456 target = 0.360208 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.5392 r_free = 0.5392 target = 0.350705 restraints weight = 30224.183| |-----------------------------------------------------------------------------| r_work (start): 0.5373 rms_B_bonded: 1.85 r_work: 0.5273 rms_B_bonded: 2.75 restraints_weight: 0.5000 r_work (final): 0.5273 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.5291 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.5291 r_free = 0.5291 target_work(ls_wunit_k1) = 0.337 | | occupancies: max = 1.00 min = 0.60 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.5291 r_free = 0.5291 target_work(ls_wunit_k1) = 0.337 | | occupancies: max = 1.00 min = 0.45 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (9 function evaluations) r_final: 0.5291 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.2898 moved from start: 3.1943 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.093 2.678 19411 Z= 6.101 Angle : 9.493 91.417 29828 Z= 5.739 Chirality : 0.379 3.631 2928 Planarity : 0.065 0.279 2712 Dihedral : 37.081 179.652 4532 Min Nonbonded Distance : 1.106 Molprobity Statistics. All-atom Clashscore : 503.56 Ramachandran Plot: Outliers : 43.37 % Allowed : 31.83 % Favored : 24.80 % Rotamer: Outliers : 22.92 % Allowed : 32.36 % Favored : 44.71 % Cbeta Deviations : 54.21 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 73.48 % Twisted General : 58.93 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -9.54 (0.07), residues: 2020 helix: -5.57 (0.04), residues: 610 sheet: None (None), residues: 0 loop : -7.36 (0.07), residues: 1410 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.061 0.005 ARG A 152 TYR 0.109 0.011 TYR B 52 PHE 0.180 0.017 PHE D 200 TRP 0.111 0.013 TRP B 149 HIS 0.051 0.012 HIS C 51 Details of bonding type rmsd/Z covalent geometry : bond 0.08183 / 5.13 (17336) covalent geometry : angle 7.94293 / 5.11 (23676) SS BOND : bond 0.06223 / 4.02 ( 28) SS BOND : angle 12.18930 / 7.18 ( 56) hydrogen bonds : bond 0.94566 / 63.97 ( 968) hydrogen bonds : angle 28.06904 / 20.29 ( 2844) Misc. bond : bond 0.01786 / 1.08 ( 15) link_TRANS : bond 0.16040 / 10.72 ( 2032) link_TRANS : angle 13.94900 / 9.63 ( 6096) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 521 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 386 poor density : 135 time to evaluate : 0.436 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 210 HIS cc_start: 0.2878 (OUTLIER) cc_final: 0.2470 (m90) REVERT: A 310 GLN cc_start: 0.1200 (OUTLIER) cc_final: 0.0388 (mm110) REVERT: A 375 THR cc_start: 0.5815 (OUTLIER) cc_final: 0.5283 (t) REVERT: B 32 LEU cc_start: 0.2377 (OUTLIER) cc_final: 0.2080 (mm) REVERT: B 42 TYR cc_start: 0.2791 (OUTLIER) cc_final: 0.2453 (p90) REVERT: B 70 LEU cc_start: 0.6067 (OUTLIER) cc_final: 0.5832 (tp) REVERT: B 135 ILE cc_start: 0.1726 (OUTLIER) cc_final: 0.1262 (mt) REVERT: B 150 HIS cc_start: 0.3779 (OUTLIER) cc_final: 0.3573 (t-90) REVERT: B 214 SER cc_start: 0.6245 (OUTLIER) cc_final: 0.6034 (m) REVERT: B 226 GLN cc_start: 0.5091 (OUTLIER) cc_final: 0.4356 (mp-120) REVERT: B 258 MET cc_start: 0.0845 (tpt) cc_final: 0.0464 (tpt) REVERT: B 295 ASP cc_start: 0.1887 (OUTLIER) cc_final: 0.1245 (t70) REVERT: B 297 MET cc_start: 0.2072 (OUTLIER) cc_final: 0.1833 (ttm) REVERT: B 433 CYS cc_start: 0.5196 (OUTLIER) cc_final: 0.4939 (m) REVERT: B 545 ASP cc_start: 0.1862 (OUTLIER) cc_final: 0.1618 (t70) REVERT: C 31 MET cc_start: 0.2065 (tmm) cc_final: 0.1810 (tpp) REVERT: C 164 SER cc_start: 0.2999 (OUTLIER) cc_final: 0.2159 (t) REVERT: C 210 HIS cc_start: 0.3104 (OUTLIER) cc_final: 0.2695 (m90) REVERT: C 226 GLN cc_start: 0.5448 (OUTLIER) cc_final: 0.5096 (tt0) REVERT: C 408 LEU cc_start: 0.0672 (OUTLIER) cc_final: 0.0342 (pt) REVERT: C 431 MET cc_start: 0.5410 (ttt) cc_final: 0.5157 (ttt) REVERT: C 527 TRP cc_start: 0.1146 (OUTLIER) cc_final: 0.0459 (t60) REVERT: C 558 PHE cc_start: 0.0758 (OUTLIER) cc_final: 0.0538 (t80) REVERT: D 42 TYR cc_start: 0.2678 (OUTLIER) cc_final: 0.2311 (p90) REVERT: D 89 CYS cc_start: 0.4247 (OUTLIER) cc_final: 0.4018 (p) REVERT: D 104 LEU cc_start: 0.5163 (OUTLIER) cc_final: 0.4588 (mt) REVERT: D 150 HIS cc_start: 0.3999 (OUTLIER) cc_final: 0.3768 (t-170) REVERT: D 258 MET cc_start: 0.0858 (tpt) cc_final: 0.0310 (tpt) REVERT: D 265 TRP cc_start: 0.4087 (OUTLIER) cc_final: 0.3637 (t60) REVERT: D 301 PRO cc_start: -0.1324 (OUTLIER) cc_final: -0.1660 (Cg_endo) REVERT: D 398 ARG cc_start: 0.5475 (OUTLIER) cc_final: 0.5255 (tpp80) REVERT: D 456 ARG cc_start: 0.3147 (OUTLIER) cc_final: 0.1992 (mtm110) REVERT: D 528 LYS cc_start: 0.4124 (mptp) cc_final: 0.3074 (ptmt) outliers start: 386 outliers final: 273 residues processed: 479 average time/residue: 0.3032 time to fit residues: 176.5657 Evaluate side-chains 429 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 301 poor density : 128 time to evaluate : 0.501 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 LEU Chi-restraints excluded: chain A residue 40 PRO Chi-restraints excluded: chain A residue 41 TRP Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 45 ILE Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 49 PHE Chi-restraints excluded: chain A residue 50 GLN Chi-restraints excluded: chain A residue 51 HIS Chi-restraints excluded: chain A residue 56 PHE Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 72 VAL Chi-restraints excluded: chain A residue 75 ASP Chi-restraints excluded: chain A residue 78 MET Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 97 GLN Chi-restraints excluded: chain A residue 98 THR Chi-restraints excluded: chain A residue 100 VAL Chi-restraints excluded: chain A residue 102 ILE Chi-restraints excluded: chain A residue 105 PRO Chi-restraints excluded: chain A residue 110 SER Chi-restraints excluded: chain A residue 114 PHE Chi-restraints excluded: chain A residue 136 TYR Chi-restraints excluded: chain A residue 149 TRP Chi-restraints excluded: chain A residue 153 ILE Chi-restraints excluded: chain A residue 155 GLU Chi-restraints excluded: chain A residue 157 GLN Chi-restraints excluded: chain A residue 164 SER Chi-restraints excluded: chain A residue 167 GLU Chi-restraints excluded: chain A residue 182 TYR Chi-restraints excluded: chain A residue 183 ILE Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 197 LEU Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain A residue 210 HIS Chi-restraints excluded: chain A residue 214 SER Chi-restraints excluded: chain A residue 219 LEU Chi-restraints excluded: chain A residue 225 SER Chi-restraints excluded: chain A residue 226 GLN Chi-restraints excluded: chain A residue 265 TRP Chi-restraints excluded: chain A residue 271 LEU Chi-restraints excluded: chain A residue 287 GLN Chi-restraints excluded: chain A residue 290 THR Chi-restraints excluded: chain A residue 306 PRO Chi-restraints excluded: chain A residue 308 PRO Chi-restraints excluded: chain A residue 310 GLN Chi-restraints excluded: chain A residue 321 VAL Chi-restraints excluded: chain A residue 333 ILE Chi-restraints excluded: chain A residue 358 ARG Chi-restraints excluded: chain A residue 361 PHE Chi-restraints excluded: chain A residue 367 CYS Chi-restraints excluded: chain A residue 368 ILE Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 384 PRO Chi-restraints excluded: chain A residue 392 THR Chi-restraints excluded: chain A residue 394 VAL Chi-restraints excluded: chain A residue 406 ILE Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 423 LEU Chi-restraints excluded: chain A residue 426 PRO Chi-restraints excluded: chain A residue 436 PHE Chi-restraints excluded: chain A residue 439 ILE Chi-restraints excluded: chain A residue 440 THR Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 465 MET Chi-restraints excluded: chain A residue 467 PHE Chi-restraints excluded: chain A residue 479 PRO Chi-restraints excluded: chain A residue 494 ILE Chi-restraints excluded: chain A residue 562 ILE Chi-restraints excluded: chain A residue 563 PRO Chi-restraints excluded: chain A residue 565 CYS Chi-restraints excluded: chain B residue 31 MET Chi-restraints excluded: chain B residue 32 LEU Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 39 PRO Chi-restraints excluded: chain B residue 42 TYR Chi-restraints excluded: chain B residue 50 GLN Chi-restraints excluded: chain B residue 53 LEU Chi-restraints excluded: chain B residue 60 ILE Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 85 THR Chi-restraints excluded: chain B residue 86 ILE Chi-restraints excluded: chain B residue 88 THR Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 97 GLN Chi-restraints excluded: chain B residue 104 LEU Chi-restraints excluded: chain B residue 117 PRO Chi-restraints excluded: chain B residue 130 PRO Chi-restraints excluded: chain B residue 135 ILE Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 149 TRP Chi-restraints excluded: chain B residue 150 HIS Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 160 ILE Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 179 LEU Chi-restraints excluded: chain B residue 185 PRO Chi-restraints excluded: chain B residue 190 PRO Chi-restraints excluded: chain B residue 195 ILE Chi-restraints excluded: chain B residue 197 LEU Chi-restraints excluded: chain B residue 200 PHE Chi-restraints excluded: chain B residue 201 GLN Chi-restraints excluded: chain B residue 213 ILE Chi-restraints excluded: chain B residue 214 SER Chi-restraints excluded: chain B residue 221 ILE Chi-restraints excluded: chain B residue 223 LEU Chi-restraints excluded: chain B residue 226 GLN Chi-restraints excluded: chain B residue 255 PHE Chi-restraints excluded: chain B residue 268 CYS Chi-restraints excluded: chain B residue 295 ASP Chi-restraints excluded: chain B residue 297 MET Chi-restraints excluded: chain B residue 301 PRO Chi-restraints excluded: chain B residue 308 PRO Chi-restraints excluded: chain B residue 313 LEU Chi-restraints excluded: chain B residue 325 PHE Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 339 TYR Chi-restraints excluded: chain B residue 340 TYR Chi-restraints excluded: chain B residue 344 ARG Chi-restraints excluded: chain B residue 360 ILE Chi-restraints excluded: chain B residue 365 ILE Chi-restraints excluded: chain B residue 366 CYS Chi-restraints excluded: chain B residue 372 LEU Chi-restraints excluded: chain B residue 384 PRO Chi-restraints excluded: chain B residue 385 ASN Chi-restraints excluded: chain B residue 386 ILE Chi-restraints excluded: chain B residue 399 VAL Chi-restraints excluded: chain B residue 407 MET Chi-restraints excluded: chain B residue 415 LYS Chi-restraints excluded: chain B residue 420 PHE Chi-restraints excluded: chain B residue 426 PRO Chi-restraints excluded: chain B residue 427 ILE Chi-restraints excluded: chain B residue 428 LEU Chi-restraints excluded: chain B residue 431 MET Chi-restraints excluded: chain B residue 433 CYS Chi-restraints excluded: chain B residue 438 MET Chi-restraints excluded: chain B residue 444 LEU Chi-restraints excluded: chain B residue 456 ARG Chi-restraints excluded: chain B residue 465 MET Chi-restraints excluded: chain B residue 466 PHE Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 472 PRO Chi-restraints excluded: chain B residue 473 ASN Chi-restraints excluded: chain B residue 497 LEU Chi-restraints excluded: chain B residue 501 MET Chi-restraints excluded: chain B residue 509 PHE Chi-restraints excluded: chain B residue 510 ILE Chi-restraints excluded: chain B residue 513 ASN Chi-restraints excluded: chain B residue 514 THR Chi-restraints excluded: chain B residue 516 PRO Chi-restraints excluded: chain B residue 545 ASP Chi-restraints excluded: chain B residue 565 CYS Chi-restraints excluded: chain B residue 568 PHE Chi-restraints excluded: chain C residue 38 VAL Chi-restraints excluded: chain C residue 40 PRO Chi-restraints excluded: chain C residue 43 LEU Chi-restraints excluded: chain C residue 45 ILE Chi-restraints excluded: chain C residue 49 PHE Chi-restraints excluded: chain C residue 50 GLN Chi-restraints excluded: chain C residue 51 HIS Chi-restraints excluded: chain C residue 52 TYR Chi-restraints excluded: chain C residue 53 LEU Chi-restraints excluded: chain C residue 56 PHE Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 72 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 87 PHE Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 97 GLN Chi-restraints excluded: chain C residue 98 THR Chi-restraints excluded: chain C residue 102 ILE Chi-restraints excluded: chain C residue 103 ARG Chi-restraints excluded: chain C residue 108 GLN Chi-restraints excluded: chain C residue 114 PHE Chi-restraints excluded: chain C residue 126 ARG Chi-restraints excluded: chain C residue 129 CYS Chi-restraints excluded: chain C residue 136 TYR Chi-restraints excluded: chain C residue 138 ASN Chi-restraints excluded: chain C residue 148 ILE Chi-restraints excluded: chain C residue 152 ARG Chi-restraints excluded: chain C residue 155 GLU Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 164 SER Chi-restraints excluded: chain C residue 185 PRO Chi-restraints excluded: chain C residue 188 VAL Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 197 LEU Chi-restraints excluded: chain C residue 199 VAL Chi-restraints excluded: chain C residue 210 HIS Chi-restraints excluded: chain C residue 213 ILE Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 226 GLN Chi-restraints excluded: chain C residue 229 ARG Chi-restraints excluded: chain C residue 254 MET Chi-restraints excluded: chain C residue 261 ILE Chi-restraints excluded: chain C residue 265 TRP Chi-restraints excluded: chain C residue 267 LEU Chi-restraints excluded: chain C residue 306 PRO Chi-restraints excluded: chain C residue 308 PRO Chi-restraints excluded: chain C residue 310 GLN Chi-restraints excluded: chain C residue 311 TRP Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 354 HIS Chi-restraints excluded: chain C residue 356 ILE Chi-restraints excluded: chain C residue 357 ASN Chi-restraints excluded: chain C residue 360 ILE Chi-restraints excluded: chain C residue 363 GLU Chi-restraints excluded: chain C residue 367 CYS Chi-restraints excluded: chain C residue 384 PRO Chi-restraints excluded: chain C residue 398 ARG Chi-restraints excluded: chain C residue 400 VAL Chi-restraints excluded: chain C residue 406 ILE Chi-restraints excluded: chain C residue 407 MET Chi-restraints excluded: chain C residue 408 LEU Chi-restraints excluded: chain C residue 415 LYS Chi-restraints excluded: chain C residue 417 THR Chi-restraints excluded: chain C residue 426 PRO Chi-restraints excluded: chain C residue 428 LEU Chi-restraints excluded: chain C residue 438 MET Chi-restraints excluded: chain C residue 439 ILE Chi-restraints excluded: chain C residue 440 THR Chi-restraints excluded: chain C residue 465 MET Chi-restraints excluded: chain C residue 467 PHE Chi-restraints excluded: chain C residue 479 PRO Chi-restraints excluded: chain C residue 489 VAL Chi-restraints excluded: chain C residue 510 ILE Chi-restraints excluded: chain C residue 527 TRP Chi-restraints excluded: chain C residue 528 LYS Chi-restraints excluded: chain C residue 558 PHE Chi-restraints excluded: chain C residue 562 ILE Chi-restraints excluded: chain C residue 563 PRO Chi-restraints excluded: chain C residue 564 ILE Chi-restraints excluded: chain D residue 31 MET Chi-restraints excluded: chain D residue 39 PRO Chi-restraints excluded: chain D residue 42 TYR Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 62 VAL Chi-restraints excluded: chain D residue 64 PHE Chi-restraints excluded: chain D residue 72 VAL Chi-restraints excluded: chain D residue 74 HIS Chi-restraints excluded: chain D residue 77 HIS Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 88 THR Chi-restraints excluded: chain D residue 89 CYS Chi-restraints excluded: chain D residue 93 THR Chi-restraints excluded: chain D residue 97 GLN Chi-restraints excluded: chain D residue 104 LEU Chi-restraints excluded: chain D residue 108 GLN Chi-restraints excluded: chain D residue 114 PHE Chi-restraints excluded: chain D residue 117 PRO Chi-restraints excluded: chain D residue 130 PRO Chi-restraints excluded: chain D residue 150 HIS Chi-restraints excluded: chain D residue 157 GLN Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 168 VAL Chi-restraints excluded: chain D residue 170 ILE Chi-restraints excluded: chain D residue 175 LEU Chi-restraints excluded: chain D residue 185 PRO Chi-restraints excluded: chain D residue 188 VAL Chi-restraints excluded: chain D residue 190 PRO Chi-restraints excluded: chain D residue 195 ILE Chi-restraints excluded: chain D residue 200 PHE Chi-restraints excluded: chain D residue 213 ILE Chi-restraints excluded: chain D residue 221 ILE Chi-restraints excluded: chain D residue 222 ILE Chi-restraints excluded: chain D residue 265 TRP Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 268 CYS Chi-restraints excluded: chain D residue 297 MET Chi-restraints excluded: chain D residue 301 PRO Chi-restraints excluded: chain D residue 308 PRO Chi-restraints excluded: chain D residue 325 PHE Chi-restraints excluded: chain D residue 334 GLU Chi-restraints excluded: chain D residue 340 TYR Chi-restraints excluded: chain D residue 365 ILE Chi-restraints excluded: chain D residue 366 CYS Chi-restraints excluded: chain D residue 384 PRO Chi-restraints excluded: chain D residue 386 ILE Chi-restraints excluded: chain D residue 398 ARG Chi-restraints excluded: chain D residue 420 PHE Chi-restraints excluded: chain D residue 426 PRO Chi-restraints excluded: chain D residue 428 LEU Chi-restraints excluded: chain D residue 431 MET Chi-restraints excluded: chain D residue 438 MET Chi-restraints excluded: chain D residue 439 ILE Chi-restraints excluded: chain D residue 444 LEU Chi-restraints excluded: chain D residue 456 ARG Chi-restraints excluded: chain D residue 460 VAL Chi-restraints excluded: chain D residue 466 PHE Chi-restraints excluded: chain D residue 472 PRO Chi-restraints excluded: chain D residue 501 MET Chi-restraints excluded: chain D residue 560 LYS Chi-restraints excluded: chain D residue 565 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 117 optimal weight: 10.0000 chunk 7 skipped: trial refinement blew up (Bond distance > max_reasonable_bond_distance: 60.7643 > 50:) chunk 89 optimal weight: 30.0000 chunk 170 optimal weight: 7.9990 chunk 1 optimal weight: 30.0000 chunk 29 optimal weight: 30.0000 chunk 178 optimal weight: 5.9990 chunk 165 optimal weight: 40.0000 chunk 56 optimal weight: 20.0000 chunk 151 optimal weight: 10.0000 chunk 98 optimal weight: 50.0000 overall best weight: 10.7996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 448 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 513 ASN ** B 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 377 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 448 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 377 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5450 r_free = 0.5450 target = 0.358900 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.5377 r_free = 0.5377 target = 0.348465 restraints weight = 32395.533| |-----------------------------------------------------------------------------| r_work (start): 0.5360 rms_B_bonded: 1.99 r_work: 0.5257 rms_B_bonded: 2.95 restraints_weight: 0.5000 r_work (final): 0.5257 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.5262 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.5262 r_free = 0.5262 target_work(ls_wunit_k1) = 0.333 | | occupancies: max = 1.00 min = 0.45 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.5262 r_free = 0.5262 target_work(ls_wunit_k1) = 0.333 | | occupancies: max = 1.00 min = 0.45 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (9 function evaluations) r_final: 0.5262 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.2964 moved from start: 3.1960 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.094 2.690 19411 Z= 6.104 Angle : 9.522 89.069 29828 Z= 5.748 Chirality : 0.386 4.003 2928 Planarity : 0.065 0.280 2712 Dihedral : 37.058 179.672 4532 Min Nonbonded Distance : 1.103 Molprobity Statistics. All-atom Clashscore : 507.59 Ramachandran Plot: Outliers : 43.37 % Allowed : 31.63 % Favored : 25.00 % Rotamer: Outliers : 21.20 % Allowed : 34.44 % Favored : 44.36 % Cbeta Deviations : 54.16 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 73.48 % Twisted General : 58.98 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -9.53 (0.07), residues: 2020 helix: -5.56 (0.04), residues: 614 sheet: None (None), residues: 0 loop : -7.35 (0.07), residues: 1406 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.045 0.005 ARG A 152 TYR 0.150 0.012 TYR A 474 PHE 0.180 0.017 PHE D 200 TRP 0.110 0.013 TRP B 149 HIS 0.053 0.012 HIS C 51 Details of bonding type rmsd/Z covalent geometry : bond 0.08263 / 5.13 (17336) covalent geometry : angle 7.98774 / 5.12 (23676) SS BOND : bond 0.06402 / 4.12 ( 28) SS BOND : angle 12.36605 / 7.27 ( 56) hydrogen bonds : bond 0.94491 / 63.90 ( 968) hydrogen bonds : angle 28.04655 / 20.28 ( 2844) Misc. bond : bond 0.05613 / 2.85 ( 15) link_TRANS : bond 0.16002 / 10.69 ( 2032) link_TRANS : angle 13.94467 / 9.62 ( 6096) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 4040 Ramachandran restraints generated. 2020 Oldfield, 0 Emsley, 2020 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 487 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 357 poor density : 130 time to evaluate : 0.537 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 210 HIS cc_start: 0.3001 (OUTLIER) cc_final: 0.2604 (m90) REVERT: A 310 GLN cc_start: 0.1052 (OUTLIER) cc_final: 0.0287 (mm110) REVERT: A 375 THR cc_start: 0.5930 (OUTLIER) cc_final: 0.5349 (t) REVERT: B 32 LEU cc_start: 0.2619 (OUTLIER) cc_final: 0.2158 (mm) REVERT: B 42 TYR cc_start: 0.2768 (OUTLIER) cc_final: 0.2436 (p90) REVERT: B 70 LEU cc_start: 0.6133 (OUTLIER) cc_final: 0.5866 (tp) REVERT: B 135 ILE cc_start: 0.1722 (OUTLIER) cc_final: 0.1293 (mt) REVERT: B 226 GLN cc_start: 0.5157 (OUTLIER) cc_final: 0.4714 (mm-40) REVERT: B 258 MET cc_start: 0.1380 (tpt) cc_final: 0.1017 (tpt) REVERT: B 295 ASP cc_start: 0.1790 (OUTLIER) cc_final: 0.1191 (t70) REVERT: B 297 MET cc_start: 0.2059 (OUTLIER) cc_final: 0.1812 (ttm) REVERT: B 545 ASP cc_start: 0.1940 (OUTLIER) cc_final: 0.1682 (t70) REVERT: C 31 MET cc_start: 0.2066 (tmm) cc_final: 0.1766 (tpp) REVERT: C 164 SER cc_start: 0.3004 (OUTLIER) cc_final: 0.2175 (t) REVERT: C 210 HIS cc_start: 0.3140 (OUTLIER) cc_final: 0.2752 (m90) REVERT: C 226 GLN cc_start: 0.5426 (OUTLIER) cc_final: 0.4959 (tt0) REVERT: C 229 ARG cc_start: 0.4961 (OUTLIER) cc_final: 0.3903 (tpp80) REVERT: C 250 GLN cc_start: 0.2426 (OUTLIER) cc_final: 0.1998 (tm-30) REVERT: C 408 LEU cc_start: 0.0834 (OUTLIER) cc_final: 0.0489 (pt) REVERT: C 431 MET cc_start: 0.5443 (ttt) cc_final: 0.5207 (ttt) REVERT: C 527 TRP cc_start: 0.1057 (OUTLIER) cc_final: 0.0311 (t60) REVERT: C 558 PHE cc_start: 0.0817 (OUTLIER) cc_final: 0.0582 (t80) REVERT: D 42 TYR cc_start: 0.2681 (OUTLIER) cc_final: 0.2336 (p90) REVERT: D 89 CYS cc_start: 0.4311 (OUTLIER) cc_final: 0.4022 (p) REVERT: D 104 LEU cc_start: 0.5233 (OUTLIER) cc_final: 0.4649 (mt) REVERT: D 150 HIS cc_start: 0.4102 (OUTLIER) cc_final: 0.3845 (t-170) REVERT: D 250 GLN cc_start: 0.0864 (OUTLIER) cc_final: -0.0337 (pm20) REVERT: D 258 MET cc_start: 0.0911 (tpt) cc_final: 0.0351 (tpt) REVERT: D 265 TRP cc_start: 0.4149 (OUTLIER) cc_final: 0.3355 (t60) REVERT: D 301 PRO cc_start: -0.1066 (OUTLIER) cc_final: -0.1391 (Cg_endo) REVERT: D 398 ARG cc_start: 0.5550 (OUTLIER) cc_final: 0.5330 (tpp80) REVERT: D 456 ARG cc_start: 0.3679 (OUTLIER) cc_final: 0.2220 (ttm110) REVERT: D 528 LYS cc_start: 0.4232 (mptp) cc_final: 0.3175 (ptmt) outliers start: 357 outliers final: 288 residues processed: 443 average time/residue: 0.2901 time to fit residues: 157.1749 Evaluate side-chains 443 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 316 poor density : 127 time to evaluate : 0.384 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 32 LEU Chi-restraints excluded: chain A residue 40 PRO Chi-restraints excluded: chain A residue 41 TRP Chi-restraints excluded: chain A residue 43 LEU Chi-restraints excluded: chain A residue 45 ILE Chi-restraints excluded: chain A residue 47 LEU Chi-restraints excluded: chain A residue 50 GLN Chi-restraints excluded: chain A residue 51 HIS Chi-restraints excluded: chain A residue 53 LEU Chi-restraints excluded: chain A residue 56 PHE Chi-restraints excluded: chain A residue 59 THR Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 72 VAL Chi-restraints excluded: chain A residue 75 ASP Chi-restraints excluded: chain A residue 78 MET Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 97 GLN Chi-restraints excluded: chain A residue 98 THR Chi-restraints excluded: chain A residue 102 ILE Chi-restraints excluded: chain A residue 105 PRO Chi-restraints excluded: chain A residue 110 SER Chi-restraints excluded: chain A residue 114 PHE Chi-restraints excluded: chain A residue 136 TYR Chi-restraints excluded: chain A residue 149 TRP Chi-restraints excluded: chain A residue 153 ILE Chi-restraints excluded: chain A residue 155 GLU Chi-restraints excluded: chain A residue 157 GLN Chi-restraints excluded: chain A residue 167 GLU Chi-restraints excluded: chain A residue 182 TYR Chi-restraints excluded: chain A residue 183 ILE Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 197 LEU Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain A residue 206 ARG Chi-restraints excluded: chain A residue 210 HIS Chi-restraints excluded: chain A residue 214 SER Chi-restraints excluded: chain A residue 219 LEU Chi-restraints excluded: chain A residue 225 SER Chi-restraints excluded: chain A residue 226 GLN Chi-restraints excluded: chain A residue 261 ILE Chi-restraints excluded: chain A residue 265 TRP Chi-restraints excluded: chain A residue 267 LEU Chi-restraints excluded: chain A residue 271 LEU Chi-restraints excluded: chain A residue 287 GLN Chi-restraints excluded: chain A residue 290 THR Chi-restraints excluded: chain A residue 306 PRO Chi-restraints excluded: chain A residue 308 PRO Chi-restraints excluded: chain A residue 310 GLN Chi-restraints excluded: chain A residue 321 VAL Chi-restraints excluded: chain A residue 333 ILE Chi-restraints excluded: chain A residue 358 ARG Chi-restraints excluded: chain A residue 367 CYS Chi-restraints excluded: chain A residue 368 ILE Chi-restraints excluded: chain A residue 369 ILE Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 384 PRO Chi-restraints excluded: chain A residue 392 THR Chi-restraints excluded: chain A residue 394 VAL Chi-restraints excluded: chain A residue 406 ILE Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 423 LEU Chi-restraints excluded: chain A residue 426 PRO Chi-restraints excluded: chain A residue 436 PHE Chi-restraints excluded: chain A residue 439 ILE Chi-restraints excluded: chain A residue 440 THR Chi-restraints excluded: chain A residue 452 MET Chi-restraints excluded: chain A residue 461 LEU Chi-restraints excluded: chain A residue 465 MET Chi-restraints excluded: chain A residue 467 PHE Chi-restraints excluded: chain A residue 479 PRO Chi-restraints excluded: chain A residue 489 VAL Chi-restraints excluded: chain A residue 494 ILE Chi-restraints excluded: chain A residue 509 PHE Chi-restraints excluded: chain A residue 562 ILE Chi-restraints excluded: chain A residue 563 PRO Chi-restraints excluded: chain A residue 565 CYS Chi-restraints excluded: chain B residue 31 MET Chi-restraints excluded: chain B residue 32 LEU Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 39 PRO Chi-restraints excluded: chain B residue 42 TYR Chi-restraints excluded: chain B residue 50 GLN Chi-restraints excluded: chain B residue 53 LEU Chi-restraints excluded: chain B residue 60 ILE Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 85 THR Chi-restraints excluded: chain B residue 86 ILE Chi-restraints excluded: chain B residue 88 THR Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 97 GLN Chi-restraints excluded: chain B residue 104 LEU Chi-restraints excluded: chain B residue 116 VAL Chi-restraints excluded: chain B residue 117 PRO Chi-restraints excluded: chain B residue 130 PRO Chi-restraints excluded: chain B residue 135 ILE Chi-restraints excluded: chain B residue 136 TYR Chi-restraints excluded: chain B residue 141 LEU Chi-restraints excluded: chain B residue 149 TRP Chi-restraints excluded: chain B residue 155 GLU Chi-restraints excluded: chain B residue 157 GLN Chi-restraints excluded: chain B residue 160 ILE Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 179 LEU Chi-restraints excluded: chain B residue 185 PRO Chi-restraints excluded: chain B residue 186 LEU Chi-restraints excluded: chain B residue 190 PRO Chi-restraints excluded: chain B residue 195 ILE Chi-restraints excluded: chain B residue 197 LEU Chi-restraints excluded: chain B residue 200 PHE Chi-restraints excluded: chain B residue 201 GLN Chi-restraints excluded: chain B residue 213 ILE Chi-restraints excluded: chain B residue 221 ILE Chi-restraints excluded: chain B residue 223 LEU Chi-restraints excluded: chain B residue 226 GLN Chi-restraints excluded: chain B residue 255 PHE Chi-restraints excluded: chain B residue 262 MET Chi-restraints excluded: chain B residue 268 CYS Chi-restraints excluded: chain B residue 295 ASP Chi-restraints excluded: chain B residue 297 MET Chi-restraints excluded: chain B residue 301 PRO Chi-restraints excluded: chain B residue 308 PRO Chi-restraints excluded: chain B residue 313 LEU Chi-restraints excluded: chain B residue 321 VAL Chi-restraints excluded: chain B residue 325 PHE Chi-restraints excluded: chain B residue 332 ILE Chi-restraints excluded: chain B residue 339 TYR Chi-restraints excluded: chain B residue 340 TYR Chi-restraints excluded: chain B residue 344 ARG Chi-restraints excluded: chain B residue 360 ILE Chi-restraints excluded: chain B residue 365 ILE Chi-restraints excluded: chain B residue 366 CYS Chi-restraints excluded: chain B residue 384 PRO Chi-restraints excluded: chain B residue 385 ASN Chi-restraints excluded: chain B residue 386 ILE Chi-restraints excluded: chain B residue 399 VAL Chi-restraints excluded: chain B residue 407 MET Chi-restraints excluded: chain B residue 409 VAL Chi-restraints excluded: chain B residue 415 LYS Chi-restraints excluded: chain B residue 420 PHE Chi-restraints excluded: chain B residue 426 PRO Chi-restraints excluded: chain B residue 427 ILE Chi-restraints excluded: chain B residue 428 LEU Chi-restraints excluded: chain B residue 431 MET Chi-restraints excluded: chain B residue 435 LEU Chi-restraints excluded: chain B residue 438 MET Chi-restraints excluded: chain B residue 444 LEU Chi-restraints excluded: chain B residue 456 ARG Chi-restraints excluded: chain B residue 465 MET Chi-restraints excluded: chain B residue 466 PHE Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 472 PRO Chi-restraints excluded: chain B residue 473 ASN Chi-restraints excluded: chain B residue 497 LEU Chi-restraints excluded: chain B residue 501 MET Chi-restraints excluded: chain B residue 509 PHE Chi-restraints excluded: chain B residue 510 ILE Chi-restraints excluded: chain B residue 513 ASN Chi-restraints excluded: chain B residue 514 THR Chi-restraints excluded: chain B residue 516 PRO Chi-restraints excluded: chain B residue 545 ASP Chi-restraints excluded: chain B residue 565 CYS Chi-restraints excluded: chain B residue 568 PHE Chi-restraints excluded: chain C residue 38 VAL Chi-restraints excluded: chain C residue 40 PRO Chi-restraints excluded: chain C residue 43 LEU Chi-restraints excluded: chain C residue 45 ILE Chi-restraints excluded: chain C residue 49 PHE Chi-restraints excluded: chain C residue 50 GLN Chi-restraints excluded: chain C residue 51 HIS Chi-restraints excluded: chain C residue 52 TYR Chi-restraints excluded: chain C residue 53 LEU Chi-restraints excluded: chain C residue 56 PHE Chi-restraints excluded: chain C residue 68 GLU Chi-restraints excluded: chain C residue 72 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 85 THR Chi-restraints excluded: chain C residue 87 PHE Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 97 GLN Chi-restraints excluded: chain C residue 98 THR Chi-restraints excluded: chain C residue 102 ILE Chi-restraints excluded: chain C residue 103 ARG Chi-restraints excluded: chain C residue 108 GLN Chi-restraints excluded: chain C residue 114 PHE Chi-restraints excluded: chain C residue 126 ARG Chi-restraints excluded: chain C residue 129 CYS Chi-restraints excluded: chain C residue 136 TYR Chi-restraints excluded: chain C residue 138 ASN Chi-restraints excluded: chain C residue 148 ILE Chi-restraints excluded: chain C residue 152 ARG Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 164 SER Chi-restraints excluded: chain C residue 185 PRO Chi-restraints excluded: chain C residue 188 VAL Chi-restraints excluded: chain C residue 194 LEU Chi-restraints excluded: chain C residue 197 LEU Chi-restraints excluded: chain C residue 199 VAL Chi-restraints excluded: chain C residue 210 HIS Chi-restraints excluded: chain C residue 213 ILE Chi-restraints excluded: chain C residue 223 LEU Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 226 GLN Chi-restraints excluded: chain C residue 229 ARG Chi-restraints excluded: chain C residue 250 GLN Chi-restraints excluded: chain C residue 254 MET Chi-restraints excluded: chain C residue 261 ILE Chi-restraints excluded: chain C residue 265 TRP Chi-restraints excluded: chain C residue 267 LEU Chi-restraints excluded: chain C residue 306 PRO Chi-restraints excluded: chain C residue 308 PRO Chi-restraints excluded: chain C residue 310 GLN Chi-restraints excluded: chain C residue 311 TRP Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 324 MET Chi-restraints excluded: chain C residue 332 ILE Chi-restraints excluded: chain C residue 333 ILE Chi-restraints excluded: chain C residue 354 HIS Chi-restraints excluded: chain C residue 356 ILE Chi-restraints excluded: chain C residue 360 ILE Chi-restraints excluded: chain C residue 363 GLU Chi-restraints excluded: chain C residue 367 CYS Chi-restraints excluded: chain C residue 384 PRO Chi-restraints excluded: chain C residue 398 ARG Chi-restraints excluded: chain C residue 400 VAL Chi-restraints excluded: chain C residue 406 ILE Chi-restraints excluded: chain C residue 407 MET Chi-restraints excluded: chain C residue 408 LEU Chi-restraints excluded: chain C residue 415 LYS Chi-restraints excluded: chain C residue 417 THR Chi-restraints excluded: chain C residue 426 PRO Chi-restraints excluded: chain C residue 428 LEU Chi-restraints excluded: chain C residue 438 MET Chi-restraints excluded: chain C residue 439 ILE Chi-restraints excluded: chain C residue 440 THR Chi-restraints excluded: chain C residue 465 MET Chi-restraints excluded: chain C residue 479 PRO Chi-restraints excluded: chain C residue 489 VAL Chi-restraints excluded: chain C residue 510 ILE Chi-restraints excluded: chain C residue 527 TRP Chi-restraints excluded: chain C residue 528 LYS Chi-restraints excluded: chain C residue 558 PHE Chi-restraints excluded: chain C residue 562 ILE Chi-restraints excluded: chain C residue 563 PRO Chi-restraints excluded: chain C residue 564 ILE Chi-restraints excluded: chain D residue 31 MET Chi-restraints excluded: chain D residue 39 PRO Chi-restraints excluded: chain D residue 42 TYR Chi-restraints excluded: chain D residue 46 LEU Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 62 VAL Chi-restraints excluded: chain D residue 64 PHE Chi-restraints excluded: chain D residue 72 VAL Chi-restraints excluded: chain D residue 74 HIS Chi-restraints excluded: chain D residue 77 HIS Chi-restraints excluded: chain D residue 86 ILE Chi-restraints excluded: chain D residue 88 THR Chi-restraints excluded: chain D residue 89 CYS Chi-restraints excluded: chain D residue 93 THR Chi-restraints excluded: chain D residue 97 GLN Chi-restraints excluded: chain D residue 104 LEU Chi-restraints excluded: chain D residue 108 GLN Chi-restraints excluded: chain D residue 114 PHE Chi-restraints excluded: chain D residue 117 PRO Chi-restraints excluded: chain D residue 130 PRO Chi-restraints excluded: chain D residue 150 HIS Chi-restraints excluded: chain D residue 157 GLN Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain D residue 162 VAL Chi-restraints excluded: chain D residue 168 VAL Chi-restraints excluded: chain D residue 170 ILE Chi-restraints excluded: chain D residue 175 LEU Chi-restraints excluded: chain D residue 179 LEU Chi-restraints excluded: chain D residue 185 PRO Chi-restraints excluded: chain D residue 188 VAL Chi-restraints excluded: chain D residue 190 PRO Chi-restraints excluded: chain D residue 200 PHE Chi-restraints excluded: chain D residue 213 ILE Chi-restraints excluded: chain D residue 221 ILE Chi-restraints excluded: chain D residue 222 ILE Chi-restraints excluded: chain D residue 250 GLN Chi-restraints excluded: chain D residue 257 ILE Chi-restraints excluded: chain D residue 265 TRP Chi-restraints excluded: chain D residue 266 LEU Chi-restraints excluded: chain D residue 268 CYS Chi-restraints excluded: chain D residue 296 ILE Chi-restraints excluded: chain D residue 297 MET Chi-restraints excluded: chain D residue 301 PRO Chi-restraints excluded: chain D residue 308 PRO Chi-restraints excluded: chain D residue 325 PHE Chi-restraints excluded: chain D residue 334 GLU Chi-restraints excluded: chain D residue 336 ILE Chi-restraints excluded: chain D residue 340 TYR Chi-restraints excluded: chain D residue 365 ILE Chi-restraints excluded: chain D residue 366 CYS Chi-restraints excluded: chain D residue 384 PRO Chi-restraints excluded: chain D residue 386 ILE Chi-restraints excluded: chain D residue 398 ARG Chi-restraints excluded: chain D residue 399 VAL Chi-restraints excluded: chain D residue 420 PHE Chi-restraints excluded: chain D residue 426 PRO Chi-restraints excluded: chain D residue 428 LEU Chi-restraints excluded: chain D residue 431 MET Chi-restraints excluded: chain D residue 438 MET Chi-restraints excluded: chain D residue 439 ILE Chi-restraints excluded: chain D residue 444 LEU Chi-restraints excluded: chain D residue 456 ARG Chi-restraints excluded: chain D residue 460 VAL Chi-restraints excluded: chain D residue 466 PHE Chi-restraints excluded: chain D residue 472 PRO Chi-restraints excluded: chain D residue 501 MET Chi-restraints excluded: chain D residue 560 LYS Chi-restraints excluded: chain D residue 564 ILE Chi-restraints excluded: chain D residue 565 CYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 91 optimal weight: 6.9990 chunk 199 optimal weight: 5.9990 chunk 3 optimal weight: 10.0000 chunk 61 optimal weight: 5.9990 chunk 193 optimal weight: 9.9990 chunk 57 optimal weight: 20.0000 chunk 82 optimal weight: 40.0000 chunk 123 optimal weight: 5.9990 chunk 190 optimal weight: 20.0000 chunk 45 optimal weight: 30.0000 chunk 163 optimal weight: 10.0000 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... ** A 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 448 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 491 GLN ** B 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 377 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 448 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 250 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 377 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5448 r_free = 0.5448 target = 0.358796 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 71)----------------| | r_work = 0.5377 r_free = 0.5377 target = 0.348792 restraints weight = 32486.995| |-----------------------------------------------------------------------------| r_work (start): 0.5357 rms_B_bonded: 1.95 r_work: 0.5256 rms_B_bonded: 2.90 restraints_weight: 0.5000 r_work (final): 0.5256 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.5264 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.5264 r_free = 0.5264 target_work(ls_wunit_k1) = 0.333 | | occupancies: max = 1.00 min = 0.45 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.5264 r_free = 0.5264 target_work(ls_wunit_k1) = 0.333 | | occupancies: max = 1.00 min = 0.49 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| Number of minimizer iterations: 3 (9 function evaluations) r_final: 0.5264 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.2941 moved from start: 3.1985 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.094 2.692 19411 Z= 6.129 Angle : 9.535 99.889 29828 Z= 5.752 Chirality : 0.384 3.886 2928 Planarity : 0.065 0.284 2712 Dihedral : 37.055 179.674 4532 Min Nonbonded Distance : 1.105 Molprobity Statistics. All-atom Clashscore : 508.58 Ramachandran Plot: Outliers : 43.37 % Allowed : 31.63 % Favored : 25.00 % Rotamer: Outliers : 21.26 % Allowed : 35.15 % Favored : 43.59 % Cbeta Deviations : 54.10 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 73.48 % Twisted General : 58.98 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -9.54 (0.07), residues: 2020 helix: -5.57 (0.04), residues: 616 sheet: None (None), residues: 0 loop : -7.37 (0.07), residues: 1404 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.041 0.005 ARG A 152 TYR 0.148 0.011 TYR A 474 PHE 0.180 0.017 PHE D 200 TRP 0.116 0.013 TRP B 149 HIS 0.053 0.012 HIS C 51 Details of bonding type rmsd/Z covalent geometry : bond 0.08344 / 5.16 (17336) covalent geometry : angle 8.00281 / 5.12 (23676) SS BOND : bond 0.08327 / 4.57 ( 28) SS BOND : angle 13.27381 / 8.58 ( 56) hydrogen bonds : bond 0.94551 / 63.95 ( 968) hydrogen bonds : angle 28.07206 / 20.29 ( 2844) Misc. bond : bond 0.07687 / 3.86 ( 15) link_TRANS : bond 0.16028 / 10.71 ( 2032) link_TRANS : angle 13.94550 / 9.62 ( 6096) =============================================================================== Job complete usr+sys time: 5901.40 seconds wall clock time: 105 minutes 50.65 seconds (6350.65 seconds total)