Starting phenix.real_space_refine on Sun Aug 24 04:14:06 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8jf1_36206/08_2025/8jf1_36206_neut.cif Found real_map, /net/cci-nas-00/data/ceres_data/8jf1_36206/08_2025/8jf1_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 { real_map_files = "/net/cci-nas-00/data/ceres_data/8jf1_36206/08_2025/8jf1_36206.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8jf1_36206/08_2025/8jf1_36206.map" model { file = "/net/cci-nas-00/data/ceres_data/8jf1_36206/08_2025/8jf1_36206_neut.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8jf1_36206/08_2025/8jf1_36206_neut.cif" } 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-2.0-5787/lib/python3.9/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: 4.01, per 1000 atoms: 0.24 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: 5.91 Conformation dependent library (CDL) restraints added in 756.9 milliseconds Enol-peptide restraints added in 715.3 nanoseconds 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: 0.31 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: 4.42 Time building geometry restraints manager: 6.53 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: 0.04 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: 0.010 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.080 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: 0.010 Extract box with map and model: 0.230 Check model and map are aligned: 0.030 Set scattering table: 0.030 Process input model: 22.940 Find NCS groups from input model: 0.110 Set up NCS constraints: 0.020 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: 0.000 Load rotamer database and sin/cos tables:6.160 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 29.620 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8008 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 aren 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 covalent geometry : bond 0.01478 (17336) covalent geometry : angle 1.88435 (23676) SS BOND : bond 2.02959 ( 28) SS BOND : angle 49.28385 ( 56) hydrogen bonds : bond 0.22039 ( 968) hydrogen bonds : angle 8.95914 ( 2844) Misc. bond : bond 1.68089 ( 15) link_TRANS : bond 0.00950 ( 2032) link_TRANS : angle 1.90126 ( 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 : 0.461 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 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revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash 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: 0.4581 time to fit residues: 204.7995 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 : 0.401 ------------------------------------------------------------------------------- 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: 50.0000 chunk 194 optimal weight: 0.0670 chunk 107 optimal weight: 50.0000 chunk 10 optimal weight: 9.9990 chunk 66 optimal weight: 30.0000 chunk 130 optimal weight: 0.4980 chunk 124 optimal weight: 2.9990 chunk 103 optimal weight: 0.2980 chunk 200 optimal weight: 40.0000 chunk 77 optimal weight: 8.9990 chunk 122 optimal weight: 50.0000 overall best weight: 2.5722 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 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 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 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 453 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** ** B 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 491 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 81 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 201 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 210 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 377 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 448 GLN ** C 453 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 473 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 478 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 491 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 77 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 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 377 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 453 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 478 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 491 GLN ** 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 = 0.5127 r_free = 0.5127 target = 0.322031 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.5092 r_free = 0.5092 target = 0.316876 restraints weight = 28925.826| |-----------------------------------------------------------------------------| r_work (start): 0.5093 rms_B_bonded: 0.87 r_work: 0.5043 rms_B_bonded: 1.20 restraints_weight: 0.5000 r_work: 0.4960 rms_B_bonded: 2.59 restraints_weight: 0.2500 r_work (final): 0.4960 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.4924 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.4924 r_free = 0.4924 target_work(ls_wunit_k1) = 0.294 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.4923 r_free = 0.4923 target_work(ls_wunit_k1) = 0.294 | | occupancies: max = 1.00 min = 0.60 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.4923 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.4073 moved from start: 1.7944 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.121 2.751 19411 Z= 7.173 Angle : 11.800 88.676 29828 Z= 6.722 Chirality : 0.720 5.189 2928 Planarity : 0.071 0.527 2712 Dihedral : 36.347 177.166 4564 Min Nonbonded Distance : 0.939 Molprobity Statistics. All-atom Clashscore : 933.44 Ramachandran Plot: Outliers : 51.39 % Allowed : 23.37 % Favored : 25.25 % Rotamer: Outliers : 44.54 % Allowed : 18.11 % Favored : 37.35 % Cbeta Deviations : 72.03 % Peptide Plane: Cis-proline : 2.27 % Cis-general : 0.00 % Twisted Proline : 48.48 % Twisted General : 50.68 % 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 aren not related in a simple way. whole: -9.36 (0.08), residues: 2020 helix: -5.49 (0.03), residues: 642 sheet: None (None), residues: 0 loop : -7.22 (0.08), residues: 1378 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.138 0.014 ARG D 229 TYR 0.236 0.031 TYR D 402 PHE 0.186 0.036 PHE D 112 TRP 0.273 0.042 TRP C 149 HIS 0.124 0.035 HIS A 210 Details of bonding type rmsd covalent geometry : bond 0.11256 (17336) covalent geometry : angle 10.94107 (23676) SS BOND : bond 0.05942 ( 28) SS BOND : angle 12.07970 ( 56) hydrogen bonds : bond 0.85845 ( 968) hydrogen bonds : angle 26.92509 ( 2844) Misc. bond : bond 0.02120 ( 15) link_TRANS : bond 0.17827 ( 2032) link_TRANS : angle 14.66397 ( 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 1044 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 750 poor density : 294 time to evaluate : 0.500 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: A 138 ASN cc_start: 0.6698 (OUTLIER) cc_final: 0.6218 (m110) REVERT: A 221 ILE cc_start: 0.5713 (OUTLIER) cc_final: 0.5502 (mt) REVERT: A 249 ILE cc_start: 0.4023 (OUTLIER) cc_final: 0.3370 (mm) REVERT: A 398 ARG cc_start: 0.5560 (OUTLIER) cc_final: 0.5336 (mtt180) REVERT: A 474 TYR cc_start: 0.5238 (OUTLIER) cc_final: 0.4509 (p90) REVERT: A 521 GLU cc_start: 0.5003 (OUTLIER) cc_final: 0.4788 (tt0) REVERT: A 562 ILE cc_start: 0.2903 (OUTLIER) cc_final: 0.2537 (pt) REVERT: B 78 MET cc_start: 0.4514 (OUTLIER) cc_final: 0.3476 (tmt) REVERT: B 223 LEU cc_start: 0.5961 (OUTLIER) cc_final: 0.5706 (tt) REVERT: B 233 PHE cc_start: 0.2431 (OUTLIER) cc_final: 0.2045 (t80) REVERT: B 282 LYS cc_start: 0.5598 (OUTLIER) cc_final: 0.5314 (tmtp) REVERT: B 401 GLN cc_start: 0.5689 (OUTLIER) cc_final: 0.5282 (tt0) REVERT: B 419 LEU cc_start: 0.6634 (OUTLIER) cc_final: 0.6317 (mp) REVERT: B 431 MET cc_start: 0.6631 (OUTLIER) cc_final: 0.5187 (mmt) REVERT: B 502 PHE cc_start: 0.6766 (OUTLIER) cc_final: 0.5973 (p90) REVERT: C 129 CYS cc_start: 0.5597 (OUTLIER) cc_final: 0.5107 (p) REVERT: C 223 LEU cc_start: 0.6935 (OUTLIER) cc_final: 0.6108 (mp) REVERT: C 258 MET cc_start: 0.3594 (OUTLIER) cc_final: 0.3380 (ttp) REVERT: C 280 ASP cc_start: 0.4783 (t70) cc_final: 0.4349 (m-30) REVERT: C 401 GLN cc_start: 0.6365 (OUTLIER) cc_final: 0.5850 (mp10) REVERT: C 474 TYR cc_start: 0.4793 (OUTLIER) cc_final: 0.4433 (p90) REVERT: C 500 GLU cc_start: 0.6619 (OUTLIER) cc_final: 0.6015 (mt-10) REVERT: D 31 MET cc_start: 0.4522 (OUTLIER) cc_final: 0.4301 (mtt) REVERT: D 51 HIS cc_start: 0.6059 (OUTLIER) cc_final: 0.5610 (t-90) REVERT: D 190 PRO cc_start: 0.6111 (OUTLIER) cc_final: 0.5797 (Cg_endo) REVERT: D 218 ILE cc_start: 0.5852 (mm) cc_final: 0.5516 (mm) REVERT: D 233 PHE cc_start: 0.2937 (OUTLIER) cc_final: 0.2604 (t80) REVERT: D 367 CYS cc_start: 0.5435 (OUTLIER) cc_final: 0.5191 (p) REVERT: D 444 LEU cc_start: 0.4006 (OUTLIER) cc_final: 0.3679 (tt) REVERT: D 472 PRO cc_start: 0.7340 (OUTLIER) cc_final: 0.6916 (Cg_endo) REVERT: D 502 PHE cc_start: 0.6659 (OUTLIER) cc_final: 0.5652 (p90) outliers start: 750 outliers final: 398 residues processed: 912 average time/residue: 0.3018 time to fit residues: 337.6723 Evaluate side-chains 682 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 427 poor density : 255 time to evaluate : 0.577 ------------------------------------------------------------------------------- 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 49 PHE Chi-restraints excluded: chain A residue 50 GLN Chi-restraints excluded: chain A residue 51 HIS Chi-restraints excluded: chain A residue 55 CYS 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 78 MET Chi-restraints excluded: chain A residue 81 GLN Chi-restraints excluded: chain A residue 82 LEU Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 94 THR Chi-restraints excluded: chain A residue 98 THR Chi-restraints excluded: chain A residue 102 ILE Chi-restraints excluded: chain A residue 106 LEU 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 138 ASN Chi-restraints excluded: chain A residue 139 TRP Chi-restraints excluded: chain A residue 141 LEU Chi-restraints excluded: chain A residue 143 LEU Chi-restraints excluded: chain A residue 146 SER Chi-restraints excluded: chain A residue 148 ILE Chi-restraints excluded: chain A residue 149 TRP Chi-restraints excluded: chain A residue 150 HIS Chi-restraints excluded: chain A residue 151 PRO Chi-restraints excluded: chain A residue 152 ARG Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 157 GLN Chi-restraints excluded: chain A residue 165 VAL Chi-restraints excluded: chain A residue 167 GLU Chi-restraints excluded: chain A residue 182 TYR Chi-restraints excluded: chain A residue 190 PRO Chi-restraints excluded: chain A residue 195 ILE Chi-restraints excluded: chain A residue 206 ARG 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 226 GLN Chi-restraints excluded: chain A residue 228 LEU Chi-restraints excluded: chain A residue 231 LEU Chi-restraints excluded: chain A residue 249 ILE Chi-restraints excluded: chain A residue 253 LYS Chi-restraints excluded: chain A residue 254 MET Chi-restraints excluded: chain A residue 255 PHE Chi-restraints excluded: chain A residue 257 ILE Chi-restraints excluded: chain A residue 264 VAL Chi-restraints excluded: chain A residue 266 LEU Chi-restraints excluded: chain A residue 267 LEU Chi-restraints excluded: chain A residue 269 TYR Chi-restraints excluded: chain A residue 275 ASP Chi-restraints excluded: chain A residue 279 THR Chi-restraints excluded: chain A residue 281 PRO Chi-restraints excluded: chain A residue 284 TYR Chi-restraints excluded: chain A residue 289 ARG Chi-restraints excluded: chain A residue 290 THR 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 324 MET Chi-restraints excluded: chain A residue 333 ILE 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 369 ILE Chi-restraints excluded: chain A residue 388 VAL Chi-restraints excluded: chain A residue 391 ILE Chi-restraints excluded: chain A residue 397 ARG Chi-restraints excluded: chain A residue 398 ARG Chi-restraints excluded: chain A residue 399 VAL 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 407 MET Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 412 THR 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 449 PHE 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 465 MET Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain A residue 471 LEU Chi-restraints excluded: chain A residue 472 PRO Chi-restraints excluded: chain A residue 474 TYR 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 498 THR Chi-restraints excluded: chain A residue 500 GLU Chi-restraints excluded: chain A residue 510 ILE Chi-restraints excluded: chain A residue 512 ASP Chi-restraints excluded: chain A residue 519 PRO Chi-restraints excluded: chain A residue 521 GLU Chi-restraints excluded: chain A residue 522 ARG Chi-restraints excluded: chain A residue 526 GLN Chi-restraints excluded: chain A residue 542 LYS Chi-restraints excluded: chain A residue 546 PHE Chi-restraints excluded: chain A residue 561 TYR Chi-restraints excluded: chain A residue 562 ILE Chi-restraints excluded: chain A residue 564 ILE Chi-restraints excluded: chain A residue 568 PHE Chi-restraints excluded: chain B residue 31 MET Chi-restraints excluded: chain B residue 39 PRO Chi-restraints excluded: chain B residue 50 GLN Chi-restraints excluded: chain B residue 51 HIS Chi-restraints excluded: chain B residue 64 PHE Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 72 VAL Chi-restraints excluded: chain B residue 74 HIS Chi-restraints excluded: chain B residue 77 HIS Chi-restraints excluded: chain B residue 78 MET Chi-restraints excluded: chain B residue 86 ILE Chi-restraints excluded: chain B residue 89 CYS Chi-restraints excluded: chain B residue 93 THR Chi-restraints excluded: chain B residue 98 THR Chi-restraints excluded: chain B residue 100 VAL Chi-restraints excluded: chain B residue 107 PHE Chi-restraints excluded: chain B residue 115 LEU Chi-restraints excluded: chain B residue 124 LEU Chi-restraints excluded: chain B residue 127 TRP Chi-restraints excluded: chain B residue 145 THR Chi-restraints excluded: chain B residue 156 VAL 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 172 LEU Chi-restraints excluded: chain B residue 180 LEU Chi-restraints excluded: chain B residue 183 ILE 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 218 ILE Chi-restraints excluded: chain B residue 221 ILE Chi-restraints excluded: chain B residue 222 ILE Chi-restraints excluded: chain B residue 223 LEU 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 255 PHE 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 272 THR Chi-restraints excluded: chain B residue 277 LEU Chi-restraints excluded: chain B residue 282 LYS Chi-restraints excluded: chain B residue 287 GLN Chi-restraints excluded: chain B residue 290 THR 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 321 VAL Chi-restraints excluded: chain B residue 325 PHE Chi-restraints excluded: chain B residue 328 THR Chi-restraints excluded: chain B residue 333 ILE Chi-restraints excluded: chain B residue 335 SER 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 366 CYS Chi-restraints excluded: chain B residue 368 ILE 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 391 ILE Chi-restraints excluded: chain B residue 397 ARG Chi-restraints excluded: chain B residue 399 VAL Chi-restraints excluded: chain B residue 401 GLN Chi-restraints excluded: chain B residue 407 MET Chi-restraints excluded: chain B residue 413 ILE Chi-restraints excluded: chain B residue 419 LEU 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 431 MET Chi-restraints excluded: chain B residue 435 LEU Chi-restraints excluded: chain B residue 436 PHE Chi-restraints excluded: chain B residue 438 MET Chi-restraints excluded: chain B residue 439 ILE Chi-restraints excluded: chain B residue 447 LEU Chi-restraints excluded: chain B residue 449 PHE Chi-restraints excluded: chain B residue 457 ASN Chi-restraints excluded: chain B residue 465 MET Chi-restraints excluded: chain B residue 471 LEU 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 503 VAL Chi-restraints excluded: chain B residue 506 CYS Chi-restraints excluded: chain B residue 516 PRO Chi-restraints excluded: chain B residue 524 LEU Chi-restraints excluded: chain B residue 527 TRP Chi-restraints excluded: chain B residue 542 LYS Chi-restraints excluded: chain B residue 556 ILE Chi-restraints excluded: chain B residue 559 LEU Chi-restraints excluded: chain B residue 562 ILE Chi-restraints excluded: chain B residue 568 PHE Chi-restraints excluded: chain C residue 33 TYR Chi-restraints excluded: chain C residue 34 LYS 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 50 GLN Chi-restraints excluded: chain C residue 51 HIS Chi-restraints excluded: chain C residue 52 TYR Chi-restraints excluded: chain C residue 59 THR Chi-restraints excluded: chain C residue 60 ILE Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 70 LEU Chi-restraints excluded: chain C residue 71 CYS Chi-restraints excluded: chain C residue 78 MET Chi-restraints excluded: chain C residue 80 SER Chi-restraints excluded: chain C residue 87 PHE Chi-restraints excluded: chain C residue 99 THR Chi-restraints excluded: chain C residue 102 ILE Chi-restraints excluded: chain C residue 106 LEU Chi-restraints excluded: chain C residue 126 ARG Chi-restraints excluded: chain C residue 127 TRP Chi-restraints excluded: chain C residue 129 CYS Chi-restraints excluded: chain C residue 136 TYR Chi-restraints excluded: chain C residue 139 TRP Chi-restraints excluded: chain C residue 143 LEU Chi-restraints excluded: chain C residue 149 TRP Chi-restraints excluded: chain C residue 150 HIS 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 167 GLU Chi-restraints excluded: chain C residue 182 TYR Chi-restraints excluded: chain C residue 183 ILE Chi-restraints excluded: chain C residue 192 VAL Chi-restraints excluded: chain C residue 195 ILE Chi-restraints excluded: chain C residue 206 ARG Chi-restraints excluded: chain C residue 210 HIS Chi-restraints excluded: chain C residue 213 ILE 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 226 GLN Chi-restraints excluded: chain C residue 227 TYR Chi-restraints excluded: chain C residue 228 LEU Chi-restraints excluded: chain C residue 229 ARG Chi-restraints excluded: chain C residue 249 ILE Chi-restraints excluded: chain C residue 255 PHE Chi-restraints excluded: chain C residue 258 MET Chi-restraints excluded: chain C residue 262 MET Chi-restraints excluded: chain C residue 266 LEU Chi-restraints excluded: chain C residue 267 LEU Chi-restraints excluded: chain C residue 279 THR Chi-restraints excluded: chain C residue 289 ARG Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 315 THR 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 342 CYS Chi-restraints excluded: chain C residue 344 ARG Chi-restraints excluded: chain C residue 352 PRO Chi-restraints excluded: chain C residue 353 VAL Chi-restraints excluded: chain C residue 361 PHE Chi-restraints excluded: chain C residue 379 SER Chi-restraints excluded: chain C residue 384 PRO Chi-restraints excluded: chain C residue 391 ILE Chi-restraints excluded: chain C residue 397 ARG Chi-restraints excluded: chain C residue 399 VAL Chi-restraints excluded: chain C residue 401 GLN Chi-restraints excluded: chain C residue 412 THR Chi-restraints excluded: chain C residue 426 PRO Chi-restraints excluded: chain C residue 427 ILE Chi-restraints excluded: chain C residue 433 CYS Chi-restraints excluded: chain C residue 448 GLN Chi-restraints excluded: chain C residue 452 MET Chi-restraints excluded: chain C residue 456 ARG 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 474 TYR Chi-restraints excluded: chain C residue 475 LEU Chi-restraints excluded: chain C residue 497 LEU Chi-restraints excluded: chain C residue 500 GLU Chi-restraints excluded: chain C residue 510 ILE Chi-restraints excluded: chain C residue 519 PRO Chi-restraints excluded: chain C residue 520 GLU Chi-restraints excluded: chain C residue 522 ARG Chi-restraints excluded: chain C residue 526 GLN 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 555 ARG Chi-restraints excluded: chain C residue 561 TYR Chi-restraints excluded: chain C residue 564 ILE Chi-restraints excluded: chain C residue 568 PHE Chi-restraints excluded: chain D residue 31 MET Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 51 HIS Chi-restraints excluded: chain D residue 60 ILE Chi-restraints excluded: chain D residue 64 PHE Chi-restraints excluded: chain D residue 70 LEU 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 93 THR 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 107 PHE Chi-restraints excluded: chain D residue 115 LEU Chi-restraints excluded: chain D residue 117 PRO Chi-restraints excluded: chain D residue 124 LEU Chi-restraints excluded: chain D residue 127 TRP Chi-restraints excluded: chain D residue 136 TYR Chi-restraints excluded: chain D residue 141 LEU Chi-restraints excluded: chain D residue 143 LEU Chi-restraints excluded: chain D residue 147 HIS Chi-restraints excluded: chain D residue 153 ILE Chi-restraints excluded: chain D residue 155 GLU Chi-restraints excluded: chain D residue 157 GLN Chi-restraints excluded: chain D residue 167 GLU Chi-restraints excluded: chain D residue 170 ILE Chi-restraints excluded: chain D residue 172 LEU Chi-restraints excluded: chain D residue 175 LEU Chi-restraints excluded: chain D residue 180 LEU Chi-restraints excluded: chain D residue 181 ASN Chi-restraints excluded: chain D residue 182 TYR 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 200 PHE Chi-restraints excluded: chain D residue 210 HIS 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 233 PHE Chi-restraints excluded: chain D residue 251 ILE Chi-restraints excluded: chain D residue 252 PHE Chi-restraints excluded: chain D residue 255 PHE Chi-restraints excluded: chain D residue 257 ILE Chi-restraints excluded: chain D residue 262 MET Chi-restraints excluded: chain D residue 268 CYS Chi-restraints excluded: chain D residue 269 TYR Chi-restraints excluded: chain D residue 286 PHE Chi-restraints excluded: chain D residue 289 ARG Chi-restraints excluded: chain D residue 299 ILE 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 311 TRP 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 333 ILE Chi-restraints excluded: chain D residue 335 SER Chi-restraints excluded: chain D residue 338 ASP Chi-restraints excluded: chain D residue 339 TYR Chi-restraints excluded: chain D residue 340 TYR Chi-restraints excluded: chain D residue 342 CYS Chi-restraints excluded: chain D residue 344 ARG Chi-restraints excluded: chain D residue 350 PRO Chi-restraints excluded: chain D residue 354 HIS Chi-restraints excluded: chain D residue 366 CYS Chi-restraints excluded: chain D residue 367 CYS Chi-restraints excluded: chain D residue 368 ILE Chi-restraints excluded: chain D residue 384 PRO Chi-restraints excluded: chain D residue 388 VAL Chi-restraints excluded: chain D residue 389 LEU Chi-restraints excluded: chain D residue 399 VAL Chi-restraints excluded: chain D residue 413 ILE Chi-restraints excluded: chain D residue 420 PHE Chi-restraints excluded: chain D residue 422 SER Chi-restraints excluded: chain D residue 425 ASP 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 435 LEU 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 449 PHE Chi-restraints excluded: chain D residue 455 SER Chi-restraints excluded: chain D residue 466 PHE Chi-restraints excluded: chain D residue 471 LEU Chi-restraints excluded: chain D residue 472 PRO Chi-restraints excluded: chain D residue 473 ASN Chi-restraints excluded: chain D residue 496 LEU Chi-restraints excluded: chain D residue 498 THR Chi-restraints excluded: chain D residue 499 THR 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 514 THR Chi-restraints excluded: chain D residue 516 PRO Chi-restraints excluded: chain D residue 520 GLU Chi-restraints excluded: chain D residue 522 ARG Chi-restraints excluded: chain D residue 541 LEU Chi-restraints excluded: chain D residue 542 LYS Chi-restraints excluded: chain D residue 556 ILE Chi-restraints excluded: chain D residue 560 LYS Chi-restraints excluded: chain D residue 562 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: 40.0000 chunk 187 optimal weight: 40.0000 chunk 138 optimal weight: 9.9990 chunk 137 optimal weight: 9.9990 chunk 113 optimal weight: 20.0000 chunk 191 optimal weight: 30.0000 chunk 184 optimal weight: 50.0000 chunk 36 optimal weight: 20.0000 chunk 134 optimal weight: 40.0000 chunk 183 optimal weight: 30.0000 chunk 95 optimal weight: 50.0000 overall best weight: 17.9996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 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 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 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 473 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 478 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 526 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 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 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 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 448 GLN ** B 453 ASN ** 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 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 147 HIS ** C 150 HIS ** 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 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 491 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 513 ASN ** D 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 150 HIS ** 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 287 GLN ** D 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 401 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 448 GLN D 453 ASN ** 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: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5237 r_free = 0.5237 target = 0.333486 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.5161 r_free = 0.5161 target = 0.322885 restraints weight = 26688.964| |-----------------------------------------------------------------------------| r_work (start): 0.5156 rms_B_bonded: 1.74 r_work: 0.5063 rms_B_bonded: 2.46 restraints_weight: 0.5000 r_work (final): 0.5063 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.5041 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.5041 r_free = 0.5041 target_work(ls_wunit_k1) = 0.307 | | occupancies: max = 1.00 min = 0.60 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.5041 r_free = 0.5041 target_work(ls_wunit_k1) = 0.307 | | occupancies: max = 1.00 min = 0.43 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.5041 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3934 moved from start: 2.2531 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.101 2.745 19411 Z= 6.447 Angle : 10.408 79.953 29828 Z= 6.162 Chirality : 0.513 4.339 2928 Planarity : 0.066 0.474 2712 Dihedral : 36.447 178.808 4552 Min Nonbonded Distance : 1.051 Molprobity Statistics. All-atom Clashscore : 685.34 Ramachandran Plot: Outliers : 45.99 % Allowed : 29.31 % Favored : 24.70 % Rotamer: Outliers : 43.41 % Allowed : 20.72 % Favored : 35.87 % Cbeta Deviations : 63.44 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 55.30 % Twisted General : 55.83 % 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 aren not related in a simple way. whole: -9.53 (0.07), residues: 2020 helix: -5.51 (0.03), residues: 662 sheet: None (None), residues: 0 loop : -7.39 (0.08), residues: 1358 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.050 0.006 ARG A 293 TYR 0.118 0.018 TYR A 182 PHE 0.198 0.022 PHE C 112 TRP 0.145 0.024 TRP C 211 HIS 0.064 0.022 HIS C 150 Details of bonding type rmsd covalent geometry : bond 0.08959 (17336) covalent geometry : angle 9.11463 (23676) SS BOND : bond 0.04956 ( 28) SS BOND : angle 8.58463 ( 56) hydrogen bonds : bond 0.90000 ( 968) hydrogen bonds : angle 27.69247 ( 2844) Misc. bond : bond 0.01607 ( 15) link_TRANS : bond 0.16742 ( 2032) link_TRANS : angle 14.37868 ( 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 950 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 731 poor density : 219 time to evaluate : 0.630 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: A 407 MET cc_start: 0.4772 (OUTLIER) cc_final: 0.4198 (tpp) REVERT: A 431 MET cc_start: 0.5902 (mtt) cc_final: 0.5663 (ttt) REVERT: A 542 LYS cc_start: 0.4492 (OUTLIER) cc_final: 0.4131 (ttmt) REVERT: B 104 LEU cc_start: 0.5472 (OUTLIER) cc_final: 0.5235 (mt) REVERT: B 213 ILE cc_start: 0.5856 (OUTLIER) cc_final: 0.5654 (mm) REVERT: B 373 LEU cc_start: 0.5751 (OUTLIER) cc_final: 0.5530 (mt) REVERT: B 472 PRO cc_start: 0.6727 (OUTLIER) cc_final: 0.6159 (Cg_endo) REVERT: B 528 LYS cc_start: 0.6065 (OUTLIER) cc_final: 0.5832 (ptmt) REVERT: C 70 LEU cc_start: 0.3073 (OUTLIER) cc_final: 0.2846 (mt) REVERT: C 129 CYS cc_start: 0.4795 (OUTLIER) cc_final: 0.4436 (p) REVERT: C 134 GLU cc_start: 0.6419 (OUTLIER) cc_final: 0.6143 (tp30) REVERT: C 151 PRO cc_start: 0.7219 (OUTLIER) cc_final: 0.6919 (Cg_exo) REVERT: C 284 TYR cc_start: 0.4155 (OUTLIER) cc_final: 0.3274 (p90) REVERT: C 310 GLN cc_start: 0.5320 (OUTLIER) cc_final: 0.4874 (mm-40) REVERT: C 335 SER cc_start: 0.6045 (OUTLIER) cc_final: 0.5806 (m) REVERT: C 550 MET cc_start: 0.3381 (mmm) cc_final: 0.2417 (tpt) REVERT: D 102 ILE cc_start: 0.5000 (OUTLIER) cc_final: 0.4734 (tp) REVERT: D 150 HIS cc_start: 0.5164 (OUTLIER) cc_final: 0.4838 (m90) REVERT: D 304 ARG cc_start: 0.1731 (OUTLIER) cc_final: 0.1047 (tpp80) REVERT: D 420 PHE cc_start: 0.6096 (OUTLIER) cc_final: 0.5801 (m-80) REVERT: D 472 PRO cc_start: 0.6481 (OUTLIER) cc_final: 0.5941 (Cg_endo) outliers start: 731 outliers final: 399 residues processed: 835 average time/residue: 0.3806 time to fit residues: 389.4206 Evaluate side-chains 613 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 418 poor density : 195 time to evaluate : 0.598 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 33 TYR Chi-restraints excluded: chain A residue 34 LYS Chi-restraints excluded: chain A residue 38 VAL Chi-restraints excluded: chain A residue 40 PRO 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 55 CYS Chi-restraints excluded: chain A residue 78 MET Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 87 PHE Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 95 LEU Chi-restraints excluded: chain A residue 98 THR Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 100 VAL 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 139 TRP Chi-restraints excluded: chain A residue 149 TRP Chi-restraints excluded: chain A residue 155 GLU Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 160 ILE Chi-restraints excluded: chain A residue 165 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 186 LEU Chi-restraints excluded: chain A residue 190 PRO Chi-restraints excluded: chain A residue 191 THR Chi-restraints excluded: chain A residue 195 ILE Chi-restraints excluded: chain A residue 200 PHE Chi-restraints excluded: chain A residue 206 ARG Chi-restraints excluded: chain A residue 213 ILE Chi-restraints excluded: chain A residue 216 CYS Chi-restraints excluded: chain A residue 220 LEU Chi-restraints excluded: chain A residue 221 ILE Chi-restraints excluded: chain A residue 223 LEU Chi-restraints excluded: chain A residue 226 GLN 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 262 MET Chi-restraints excluded: chain A residue 274 THR Chi-restraints excluded: chain A residue 279 THR Chi-restraints excluded: chain A residue 281 PRO Chi-restraints excluded: chain A residue 287 GLN Chi-restraints excluded: chain A residue 291 ASP Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 301 PRO 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 322 LEU Chi-restraints excluded: chain A residue 335 SER Chi-restraints excluded: chain A residue 342 CYS Chi-restraints excluded: chain A residue 351 PRO 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 368 ILE Chi-restraints excluded: chain A residue 380 THR Chi-restraints excluded: chain A residue 389 LEU Chi-restraints excluded: chain A residue 391 ILE Chi-restraints excluded: chain A residue 392 THR Chi-restraints excluded: chain A residue 397 ARG Chi-restraints excluded: chain A residue 399 VAL Chi-restraints excluded: chain A residue 401 GLN Chi-restraints excluded: chain A residue 407 MET Chi-restraints excluded: chain A residue 413 ILE Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 420 PHE Chi-restraints excluded: chain A residue 423 LEU Chi-restraints excluded: chain A residue 426 PRO Chi-restraints excluded: chain A residue 428 LEU Chi-restraints excluded: chain A residue 433 CYS Chi-restraints excluded: chain A residue 434 THR Chi-restraints excluded: chain A residue 444 LEU Chi-restraints excluded: chain A residue 447 LEU Chi-restraints excluded: chain A residue 452 MET Chi-restraints excluded: chain A residue 465 MET Chi-restraints excluded: chain A residue 470 THR Chi-restraints excluded: chain A residue 471 LEU Chi-restraints excluded: chain A residue 472 PRO Chi-restraints excluded: chain A residue 479 PRO Chi-restraints excluded: chain A residue 493 LEU Chi-restraints excluded: chain A residue 497 LEU Chi-restraints excluded: chain A residue 500 GLU Chi-restraints excluded: chain A residue 526 GLN Chi-restraints excluded: chain A residue 527 TRP Chi-restraints excluded: chain A residue 542 LYS Chi-restraints excluded: chain A residue 546 PHE Chi-restraints excluded: chain A residue 554 LYS Chi-restraints excluded: chain A residue 559 LEU 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 33 TYR Chi-restraints excluded: chain B residue 36 GLU Chi-restraints excluded: chain B residue 45 ILE 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 74 HIS Chi-restraints excluded: chain B residue 78 MET Chi-restraints excluded: chain B residue 82 LEU Chi-restraints excluded: chain B residue 83 ILE Chi-restraints excluded: chain B residue 89 CYS Chi-restraints excluded: chain B residue 97 GLN Chi-restraints excluded: chain B residue 100 VAL Chi-restraints excluded: chain B residue 104 LEU Chi-restraints excluded: chain B residue 106 LEU Chi-restraints excluded: chain B residue 115 LEU Chi-restraints excluded: chain B residue 116 VAL Chi-restraints excluded: chain B residue 117 PRO Chi-restraints excluded: chain B residue 124 LEU Chi-restraints excluded: chain B residue 127 TRP Chi-restraints excluded: chain B residue 129 CYS Chi-restraints excluded: chain B residue 130 PRO Chi-restraints excluded: chain B residue 133 GLU Chi-restraints excluded: chain B residue 134 GLU Chi-restraints excluded: chain B residue 136 TYR Chi-restraints excluded: chain B residue 149 TRP Chi-restraints excluded: chain B residue 153 ILE 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 165 VAL Chi-restraints excluded: chain B residue 170 ILE Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 176 PRO 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 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 226 GLN Chi-restraints excluded: chain B residue 229 ARG Chi-restraints excluded: chain B residue 250 GLN Chi-restraints excluded: chain B residue 251 ILE Chi-restraints excluded: chain B residue 252 PHE Chi-restraints excluded: chain B residue 261 ILE Chi-restraints excluded: chain B residue 268 CYS Chi-restraints excluded: chain B residue 287 GLN Chi-restraints excluded: chain B residue 289 ARG Chi-restraints excluded: chain B residue 304 ARG Chi-restraints excluded: chain B residue 308 PRO Chi-restraints excluded: chain B residue 313 LEU Chi-restraints excluded: chain B residue 317 THR Chi-restraints excluded: chain B residue 324 MET Chi-restraints excluded: chain B residue 325 PHE Chi-restraints excluded: chain B residue 328 THR 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 345 LEU Chi-restraints excluded: chain B residue 352 PRO 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 388 VAL Chi-restraints excluded: chain B residue 397 ARG Chi-restraints excluded: chain B residue 398 ARG Chi-restraints excluded: chain B residue 399 VAL Chi-restraints excluded: chain B residue 407 MET Chi-restraints excluded: chain B residue 419 LEU Chi-restraints excluded: chain B residue 424 PRO Chi-restraints excluded: chain B residue 426 PRO Chi-restraints excluded: chain B residue 427 ILE Chi-restraints excluded: chain B residue 431 MET Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 466 PHE Chi-restraints excluded: chain B residue 467 PHE 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 506 CYS Chi-restraints excluded: chain B residue 511 LEU Chi-restraints excluded: chain B residue 515 VAL Chi-restraints excluded: chain B residue 516 PRO Chi-restraints excluded: chain B residue 521 GLU Chi-restraints excluded: chain B residue 528 LYS Chi-restraints excluded: chain B residue 552 ILE Chi-restraints excluded: chain B residue 556 ILE 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 43 LEU Chi-restraints excluded: chain C residue 50 GLN Chi-restraints excluded: chain C residue 51 HIS Chi-restraints excluded: chain C residue 53 LEU Chi-restraints excluded: chain C residue 56 PHE Chi-restraints excluded: chain C residue 59 THR Chi-restraints excluded: chain C residue 65 LEU Chi-restraints excluded: chain C residue 70 LEU Chi-restraints excluded: chain C residue 78 MET Chi-restraints excluded: chain C residue 82 LEU Chi-restraints excluded: chain C residue 86 ILE Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 93 THR Chi-restraints excluded: chain C residue 99 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 121 ILE Chi-restraints excluded: chain C residue 129 CYS Chi-restraints excluded: chain C residue 134 GLU Chi-restraints excluded: chain C residue 135 ILE 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 153 ILE Chi-restraints excluded: chain C residue 156 VAL Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 167 GLU Chi-restraints excluded: chain C residue 168 VAL Chi-restraints excluded: chain C residue 170 ILE Chi-restraints excluded: chain C residue 176 PRO Chi-restraints excluded: chain C residue 182 TYR Chi-restraints excluded: chain C residue 183 ILE Chi-restraints excluded: chain C residue 195 ILE Chi-restraints excluded: chain C residue 197 LEU Chi-restraints excluded: chain C residue 200 PHE Chi-restraints excluded: chain C residue 205 ASP Chi-restraints excluded: chain C residue 206 ARG Chi-restraints excluded: chain C residue 213 ILE Chi-restraints excluded: chain C residue 216 CYS Chi-restraints excluded: chain C residue 220 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 226 GLN Chi-restraints excluded: chain C residue 227 TYR Chi-restraints excluded: chain C residue 255 PHE Chi-restraints excluded: chain C residue 257 ILE Chi-restraints excluded: chain C residue 265 TRP Chi-restraints excluded: chain C residue 266 LEU Chi-restraints excluded: chain C residue 276 VAL Chi-restraints excluded: chain C residue 279 THR Chi-restraints excluded: chain C residue 284 TYR Chi-restraints excluded: chain C residue 287 GLN Chi-restraints excluded: chain C residue 291 ASP Chi-restraints excluded: chain C residue 293 ARG Chi-restraints excluded: chain C residue 297 MET Chi-restraints excluded: chain C residue 306 PRO Chi-restraints excluded: chain C residue 310 GLN Chi-restraints excluded: chain C residue 322 LEU Chi-restraints excluded: chain C residue 324 MET Chi-restraints excluded: chain C residue 334 GLU Chi-restraints excluded: chain C residue 335 SER Chi-restraints excluded: chain C residue 342 CYS Chi-restraints excluded: chain C residue 353 VAL Chi-restraints excluded: chain C residue 357 ASN Chi-restraints excluded: chain C residue 358 ARG Chi-restraints excluded: chain C residue 363 GLU Chi-restraints excluded: chain C residue 365 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 377 ASN 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 397 ARG Chi-restraints excluded: chain C residue 401 GLN Chi-restraints excluded: chain C residue 406 ILE Chi-restraints excluded: chain C residue 412 THR Chi-restraints excluded: chain C residue 413 ILE Chi-restraints excluded: chain C residue 417 THR Chi-restraints excluded: chain C residue 422 SER Chi-restraints excluded: chain C residue 426 PRO Chi-restraints excluded: chain C residue 433 CYS Chi-restraints excluded: chain C residue 448 GLN Chi-restraints excluded: chain C residue 465 MET Chi-restraints excluded: chain C residue 467 PHE Chi-restraints excluded: chain C residue 470 THR Chi-restraints excluded: chain C residue 471 LEU Chi-restraints excluded: chain C residue 472 PRO Chi-restraints excluded: chain C residue 478 ASN Chi-restraints excluded: chain C residue 494 ILE Chi-restraints excluded: chain C residue 497 LEU Chi-restraints excluded: chain C residue 500 GLU Chi-restraints excluded: chain C residue 503 VAL Chi-restraints excluded: chain C residue 513 ASN 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 526 GLN Chi-restraints excluded: chain C residue 527 TRP Chi-restraints excluded: chain C residue 546 PHE Chi-restraints excluded: chain C residue 559 LEU 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 568 PHE Chi-restraints excluded: chain D residue 31 MET Chi-restraints excluded: chain D residue 35 ILE Chi-restraints excluded: chain D residue 45 ILE Chi-restraints excluded: chain D residue 47 LEU 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 74 HIS Chi-restraints excluded: chain D residue 77 HIS Chi-restraints excluded: chain D residue 78 MET Chi-restraints excluded: chain D residue 82 LEU Chi-restraints excluded: chain D residue 88 THR Chi-restraints excluded: chain D residue 89 CYS Chi-restraints excluded: chain D residue 97 GLN Chi-restraints excluded: chain D residue 100 VAL Chi-restraints excluded: chain D residue 102 ILE 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 136 TYR Chi-restraints excluded: chain D residue 146 SER Chi-restraints excluded: chain D residue 150 HIS Chi-restraints excluded: chain D residue 154 ARG Chi-restraints excluded: chain D residue 155 GLU Chi-restraints excluded: chain D residue 160 ILE Chi-restraints excluded: chain D residue 161 MET 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 179 LEU 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 199 VAL Chi-restraints excluded: chain D residue 200 PHE Chi-restraints excluded: chain D residue 211 TRP Chi-restraints excluded: chain D residue 214 SER Chi-restraints excluded: chain D residue 219 LEU Chi-restraints excluded: chain D residue 221 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 250 GLN Chi-restraints excluded: chain D residue 252 PHE Chi-restraints excluded: chain D residue 268 CYS Chi-restraints excluded: chain D residue 269 TYR Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 284 TYR Chi-restraints excluded: chain D residue 289 ARG Chi-restraints excluded: chain D residue 290 THR Chi-restraints excluded: chain D residue 302 TRP 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 311 TRP Chi-restraints excluded: chain D residue 313 LEU Chi-restraints excluded: chain D residue 325 PHE Chi-restraints excluded: chain D residue 340 TYR Chi-restraints excluded: chain D residue 342 CYS 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 368 ILE Chi-restraints excluded: chain D residue 375 THR Chi-restraints excluded: chain D residue 381 SER 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 391 ILE Chi-restraints excluded: chain D residue 396 SER Chi-restraints excluded: chain D residue 399 VAL Chi-restraints excluded: chain D residue 409 VAL Chi-restraints excluded: chain D residue 413 ILE 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 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 431 MET Chi-restraints excluded: chain D residue 438 MET 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 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 496 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 516 PRO Chi-restraints excluded: chain D residue 519 PRO Chi-restraints excluded: chain D residue 521 GLU Chi-restraints excluded: chain D residue 565 CYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 51 optimal weight: 6.9990 chunk 132 optimal weight: 10.0000 chunk 37 optimal weight: 7.9990 chunk 118 optimal weight: 40.0000 chunk 61 optimal weight: 10.0000 chunk 13 optimal weight: 50.0000 chunk 73 optimal weight: 50.0000 chunk 171 optimal weight: 50.0000 chunk 191 optimal weight: 40.0000 chunk 89 optimal weight: 10.0000 chunk 156 optimal weight: 6.9990 overall best weight: 8.3994 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 51 HIS ** 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 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 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 448 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 453 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 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 513 ASN ** D 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 150 HIS D 201 GLN ** D 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 478 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 = 0.5357 r_free = 0.5357 target = 0.351643 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 61)----------------| | r_work = 0.5289 r_free = 0.5289 target = 0.342058 restraints weight = 30860.644| |-----------------------------------------------------------------------------| r_work (start): 0.5284 rms_B_bonded: 1.84 r_work: 0.5192 rms_B_bonded: 2.56 restraints_weight: 0.5000 r_work (final): 0.5192 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.5183 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.5183 r_free = 0.5183 target_work(ls_wunit_k1) = 0.327 | | occupancies: max = 1.00 min = 0.43 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.5183 r_free = 0.5183 target_work(ls_wunit_k1) = 0.327 | | occupancies: max = 1.00 min = 0.37 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.5183 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.3218 moved from start: 2.6299 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.095 2.922 19411 Z= 6.263 Angle : 9.983 77.391 29828 Z= 5.966 Chirality : 0.435 3.514 2928 Planarity : 0.064 0.368 2712 Dihedral : 36.822 178.669 4549 Min Nonbonded Distance : 1.104 Molprobity Statistics. All-atom Clashscore : 584.98 Ramachandran Plot: Outliers : 45.54 % Allowed : 30.84 % Favored : 23.61 % Rotamer: Outliers : 39.49 % Allowed : 21.20 % Favored : 39.31 % Cbeta Deviations : 59.40 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 56.82 % Twisted General : 57.14 % 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 aren not related in a simple way. whole: -9.51 (0.07), residues: 2020 helix: -5.53 (0.04), residues: 636 sheet: None (None), residues: 0 loop : -7.36 (0.08), residues: 1384 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.046 0.006 ARG B 289 TYR 0.110 0.014 TYR A 33 PHE 0.193 0.020 PHE C 112 TRP 0.193 0.021 TRP B 211 HIS 0.055 0.018 HIS A 354 Details of bonding type rmsd covalent geometry : bond 0.08325 (17336) covalent geometry : angle 8.52721 (23676) SS BOND : bond 0.05389 ( 28) SS BOND : angle 9.36670 ( 56) hydrogen bonds : bond 0.93518 ( 968) hydrogen bonds : angle 28.17115 ( 2844) Misc. bond : bond 0.01637 ( 15) link_TRANS : bond 0.16505 ( 2032) link_TRANS : angle 14.29867 ( 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 840 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 665 poor density : 175 time to evaluate : 0.619 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: A 106 LEU cc_start: 0.6545 (OUTLIER) cc_final: 0.5726 (pt) REVERT: A 155 GLU cc_start: 0.5669 (OUTLIER) cc_final: 0.5342 (pt0) REVERT: A 176 PRO cc_start: 0.5317 (OUTLIER) cc_final: 0.5046 (Cg_exo) REVERT: A 195 ILE cc_start: 0.5794 (OUTLIER) cc_final: 0.5566 (mt) REVERT: A 200 PHE cc_start: 0.4934 (OUTLIER) cc_final: 0.4452 (m-10) REVERT: A 227 TYR cc_start: 0.3265 (OUTLIER) cc_final: 0.2677 (p90) REVERT: A 368 ILE cc_start: 0.4476 (OUTLIER) cc_final: 0.4257 (mp) REVERT: A 373 LEU cc_start: 0.5608 (OUTLIER) cc_final: 0.5363 (mm) REVERT: A 458 LEU cc_start: 0.4770 (OUTLIER) cc_final: 0.4447 (mp) REVERT: B 104 LEU cc_start: 0.5162 (OUTLIER) cc_final: 0.4867 (tp) REVERT: B 115 LEU cc_start: 0.5034 (OUTLIER) cc_final: 0.4653 (mm) REVERT: B 121 ILE cc_start: 0.2932 (OUTLIER) cc_final: 0.2678 (mt) REVERT: B 146 SER cc_start: 0.1774 (OUTLIER) cc_final: 0.0843 (m) REVERT: B 150 HIS cc_start: 0.4793 (OUTLIER) cc_final: 0.4584 (m170) REVERT: B 190 PRO cc_start: 0.5638 (OUTLIER) cc_final: 0.5388 (Cg_endo) REVERT: B 218 ILE cc_start: 0.5031 (mm) cc_final: 0.4689 (mm) REVERT: B 302 TRP cc_start: 0.1399 (OUTLIER) cc_final: 0.0627 (m100) REVERT: B 397 ARG cc_start: 0.3734 (OUTLIER) cc_final: 0.3496 (ttt-90) REVERT: B 456 ARG cc_start: 0.3994 (OUTLIER) cc_final: 0.3559 (tmt-80) REVERT: B 457 ASN cc_start: 0.6124 (OUTLIER) cc_final: 0.5797 (m-40) REVERT: B 467 PHE cc_start: 0.4635 (m-10) cc_final: 0.4324 (m-10) REVERT: B 492 ILE cc_start: 0.0254 (OUTLIER) cc_final: 0.0034 (mt) REVERT: C 56 PHE cc_start: 0.4330 (OUTLIER) cc_final: 0.3655 (t80) REVERT: C 97 GLN cc_start: 0.1868 (OUTLIER) cc_final: 0.1368 (pp30) REVERT: C 151 PRO cc_start: 0.7091 (OUTLIER) cc_final: 0.6875 (Cg_exo) REVERT: C 205 ASP cc_start: 0.2882 (OUTLIER) cc_final: 0.2613 (m-30) REVERT: C 335 SER cc_start: 0.6111 (OUTLIER) cc_final: 0.5886 (m) REVERT: C 336 ILE cc_start: 0.5668 (OUTLIER) cc_final: 0.5422 (mt) REVERT: C 396 SER cc_start: 0.1090 (OUTLIER) cc_final: 0.0642 (m) REVERT: C 401 GLN cc_start: 0.3318 (OUTLIER) cc_final: 0.3044 (mt0) REVERT: C 422 SER cc_start: 0.4549 (OUTLIER) cc_final: 0.3930 (t) REVERT: C 431 MET cc_start: 0.5336 (OUTLIER) cc_final: 0.5125 (ttt) REVERT: C 451 ASP cc_start: 0.1369 (OUTLIER) cc_final: 0.0983 (m-30) REVERT: D 104 LEU cc_start: 0.5046 (OUTLIER) cc_final: 0.4291 (pt) REVERT: D 125 GLU cc_start: 0.4968 (OUTLIER) cc_final: 0.4652 (mp0) REVERT: D 127 TRP cc_start: 0.1291 (OUTLIER) cc_final: 0.0330 (m100) REVERT: D 146 SER cc_start: 0.1553 (OUTLIER) cc_final: 0.1207 (m) REVERT: D 154 ARG cc_start: 0.3602 (OUTLIER) cc_final: 0.3242 (ptt180) REVERT: D 179 LEU cc_start: 0.2762 (OUTLIER) cc_final: 0.2050 (mt) REVERT: D 186 LEU cc_start: 0.3090 (OUTLIER) cc_final: 0.2301 (mt) REVERT: D 197 LEU cc_start: 0.3835 (OUTLIER) cc_final: 0.3374 (mp) REVERT: D 302 TRP cc_start: 0.1912 (OUTLIER) cc_final: 0.1644 (m100) REVERT: D 304 ARG cc_start: 0.0348 (OUTLIER) cc_final: -0.1339 (tpt-90) REVERT: D 368 ILE cc_start: 0.4558 (OUTLIER) cc_final: 0.4264 (tt) REVERT: D 472 PRO cc_start: 0.5298 (OUTLIER) cc_final: 0.4824 (Cg_endo) REVERT: D 499 THR cc_start: 0.6756 (OUTLIER) cc_final: 0.6511 (m) REVERT: D 559 LEU cc_start: 0.1445 (OUTLIER) cc_final: 0.1161 (tt) outliers start: 665 outliers final: 338 residues processed: 760 average time/residue: 0.3433 time to fit residues: 322.5213 Evaluate side-chains 549 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 383 poor density : 166 time to evaluate : 0.615 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 40 PRO Chi-restraints excluded: chain A residue 44 CYS Chi-restraints excluded: chain A residue 45 ILE 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 55 CYS 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 79 VAL Chi-restraints excluded: chain A residue 81 GLN Chi-restraints excluded: chain A residue 86 ILE Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 95 LEU Chi-restraints excluded: chain A residue 98 THR Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 100 VAL Chi-restraints excluded: chain A residue 102 ILE Chi-restraints excluded: chain A residue 106 LEU Chi-restraints excluded: chain A residue 114 PHE Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 126 ARG Chi-restraints excluded: chain A residue 143 LEU Chi-restraints excluded: chain A residue 149 TRP Chi-restraints excluded: chain A residue 152 ARG Chi-restraints excluded: chain A residue 155 GLU 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 169 VAL Chi-restraints excluded: chain A residue 170 ILE Chi-restraints excluded: chain A residue 176 PRO Chi-restraints excluded: chain A residue 190 PRO Chi-restraints excluded: chain A residue 195 ILE Chi-restraints excluded: chain A residue 200 PHE Chi-restraints excluded: chain A residue 206 ARG Chi-restraints excluded: chain A residue 220 LEU 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 227 TYR 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 281 PRO Chi-restraints excluded: chain A residue 287 GLN Chi-restraints excluded: chain A residue 302 TRP Chi-restraints excluded: chain A residue 304 ARG 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 335 SER Chi-restraints excluded: chain A residue 342 CYS 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 373 LEU Chi-restraints excluded: chain A residue 380 THR Chi-restraints excluded: chain A residue 389 LEU Chi-restraints excluded: chain A residue 398 ARG Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain A residue 401 GLN 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 428 LEU Chi-restraints excluded: chain A residue 433 CYS Chi-restraints excluded: chain A residue 434 THR Chi-restraints excluded: chain A residue 444 LEU Chi-restraints excluded: chain A residue 446 ASN Chi-restraints excluded: chain A residue 452 MET Chi-restraints excluded: chain A residue 458 LEU Chi-restraints excluded: chain A residue 461 LEU 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 477 SER Chi-restraints excluded: chain A residue 479 PRO Chi-restraints excluded: chain A residue 510 ILE Chi-restraints excluded: chain A residue 519 PRO Chi-restraints excluded: chain A residue 526 GLN Chi-restraints excluded: chain A residue 527 TRP Chi-restraints excluded: chain A residue 546 PHE Chi-restraints excluded: chain A residue 563 PRO Chi-restraints excluded: chain A residue 564 ILE Chi-restraints excluded: chain B residue 31 MET Chi-restraints excluded: chain B residue 33 TYR Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 39 PRO Chi-restraints excluded: chain B residue 44 CYS Chi-restraints excluded: chain B residue 45 ILE 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 78 MET Chi-restraints excluded: chain B residue 83 ILE 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 104 LEU Chi-restraints excluded: chain B residue 106 LEU Chi-restraints excluded: chain B residue 115 LEU Chi-restraints excluded: chain B residue 116 VAL 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 124 LEU Chi-restraints excluded: chain B residue 129 CYS Chi-restraints excluded: chain B residue 130 PRO Chi-restraints excluded: chain B residue 136 TYR Chi-restraints excluded: chain B residue 139 TRP Chi-restraints excluded: chain B residue 146 SER 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 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 170 ILE 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 185 PRO Chi-restraints excluded: chain B residue 188 VAL Chi-restraints excluded: chain B residue 190 PRO Chi-restraints excluded: chain B residue 197 LEU Chi-restraints excluded: chain B residue 200 PHE 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 251 ILE Chi-restraints excluded: chain B residue 268 CYS Chi-restraints excluded: chain B residue 289 ARG Chi-restraints excluded: chain B residue 297 MET Chi-restraints excluded: chain B residue 302 TRP Chi-restraints excluded: chain B residue 304 ARG 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 325 PHE Chi-restraints excluded: chain B residue 328 THR Chi-restraints excluded: chain B residue 332 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 345 LEU Chi-restraints excluded: chain B residue 353 VAL Chi-restraints excluded: chain B residue 366 CYS Chi-restraints excluded: chain B residue 367 CYS Chi-restraints excluded: chain B residue 384 PRO Chi-restraints excluded: chain B residue 388 VAL Chi-restraints excluded: chain B residue 397 ARG Chi-restraints excluded: chain B residue 398 ARG Chi-restraints excluded: chain B residue 399 VAL Chi-restraints excluded: chain B residue 407 MET Chi-restraints excluded: chain B residue 413 ILE Chi-restraints excluded: chain B residue 415 LYS Chi-restraints excluded: chain B residue 416 PHE Chi-restraints excluded: chain B residue 419 LEU Chi-restraints excluded: chain B residue 423 LEU Chi-restraints excluded: chain B residue 424 PRO Chi-restraints excluded: chain B residue 426 PRO Chi-restraints excluded: chain B residue 428 LEU Chi-restraints excluded: chain B residue 456 ARG Chi-restraints excluded: chain B residue 457 ASN Chi-restraints excluded: chain B residue 458 LEU Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 471 LEU Chi-restraints excluded: chain B residue 473 ASN Chi-restraints excluded: chain B residue 492 ILE Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 516 PRO Chi-restraints excluded: chain B residue 521 GLU Chi-restraints excluded: chain B residue 556 ILE Chi-restraints excluded: chain C residue 35 ILE 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 46 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 56 PHE Chi-restraints excluded: chain C residue 65 LEU Chi-restraints excluded: chain C residue 71 CYS 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 86 ILE Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 93 THR Chi-restraints excluded: chain C residue 95 LEU 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 129 CYS Chi-restraints excluded: chain C residue 135 ILE Chi-restraints excluded: chain C residue 148 ILE Chi-restraints excluded: chain C residue 151 PRO 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 163 SER Chi-restraints excluded: chain C residue 166 VAL Chi-restraints excluded: chain C residue 170 ILE Chi-restraints excluded: chain C residue 176 PRO Chi-restraints excluded: chain C residue 183 ILE Chi-restraints excluded: chain C residue 186 LEU 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 205 ASP Chi-restraints excluded: chain C residue 213 ILE Chi-restraints excluded: chain C residue 216 CYS Chi-restraints excluded: chain C residue 217 SER Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 227 TYR Chi-restraints excluded: chain C residue 228 LEU 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 271 LEU Chi-restraints excluded: chain C residue 273 LEU Chi-restraints excluded: chain C residue 280 ASP Chi-restraints excluded: chain C residue 284 TYR Chi-restraints excluded: chain C residue 287 GLN Chi-restraints excluded: chain C residue 291 ASP Chi-restraints excluded: chain C residue 293 ARG Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 301 PRO Chi-restraints excluded: chain C residue 306 PRO Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 322 LEU 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 353 VAL Chi-restraints excluded: chain C residue 358 ARG Chi-restraints excluded: chain C residue 369 ILE Chi-restraints excluded: chain C residue 373 LEU Chi-restraints excluded: chain C residue 377 ASN Chi-restraints excluded: chain C residue 383 SER Chi-restraints excluded: chain C residue 384 PRO Chi-restraints excluded: chain C residue 389 LEU Chi-restraints excluded: chain C residue 392 THR Chi-restraints excluded: chain C residue 396 SER Chi-restraints excluded: chain C residue 401 GLN Chi-restraints excluded: chain C residue 408 LEU Chi-restraints excluded: chain C residue 417 THR Chi-restraints excluded: chain C residue 419 LEU Chi-restraints excluded: chain C residue 422 SER Chi-restraints excluded: chain C residue 426 PRO Chi-restraints excluded: chain C residue 428 LEU Chi-restraints excluded: chain C residue 431 MET Chi-restraints excluded: chain C residue 433 CYS Chi-restraints excluded: chain C residue 451 ASP Chi-restraints excluded: chain C residue 458 LEU Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 465 MET Chi-restraints excluded: chain C residue 470 THR Chi-restraints excluded: chain C residue 471 LEU Chi-restraints excluded: chain C residue 473 ASN Chi-restraints excluded: chain C residue 475 LEU Chi-restraints excluded: chain C residue 478 ASN Chi-restraints excluded: chain C residue 479 PRO Chi-restraints excluded: chain C residue 491 GLN Chi-restraints excluded: chain C residue 497 LEU 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 526 GLN Chi-restraints excluded: chain C residue 527 TRP Chi-restraints excluded: chain C residue 546 PHE Chi-restraints excluded: chain C residue 553 VAL 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 45 ILE Chi-restraints excluded: chain D residue 47 LEU Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 55 CYS Chi-restraints excluded: chain D residue 64 PHE Chi-restraints excluded: chain D residue 78 MET Chi-restraints excluded: chain D residue 81 GLN Chi-restraints excluded: chain D residue 88 THR Chi-restraints excluded: chain D residue 89 CYS Chi-restraints excluded: chain D residue 97 GLN Chi-restraints excluded: chain D residue 104 LEU Chi-restraints excluded: chain D residue 106 LEU Chi-restraints excluded: chain D residue 117 PRO Chi-restraints excluded: chain D residue 125 GLU Chi-restraints excluded: chain D residue 127 TRP Chi-restraints excluded: chain D residue 139 TRP Chi-restraints excluded: chain D residue 146 SER Chi-restraints excluded: chain D residue 153 ILE Chi-restraints excluded: chain D residue 154 ARG 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 165 VAL Chi-restraints excluded: chain D residue 166 VAL Chi-restraints excluded: chain D residue 167 GLU Chi-restraints excluded: chain D residue 172 LEU 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 185 PRO Chi-restraints excluded: chain D residue 186 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 197 LEU Chi-restraints excluded: chain D residue 200 PHE 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 251 ILE Chi-restraints excluded: chain D residue 252 PHE Chi-restraints excluded: chain D residue 268 CYS Chi-restraints excluded: chain D residue 302 TRP 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 321 VAL Chi-restraints excluded: chain D residue 325 PHE 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 342 CYS Chi-restraints excluded: chain D residue 366 CYS Chi-restraints excluded: chain D residue 368 ILE 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 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 438 MET Chi-restraints excluded: chain D residue 465 MET 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 496 LEU Chi-restraints excluded: chain D residue 499 THR Chi-restraints excluded: chain D residue 501 MET Chi-restraints excluded: chain D residue 509 PHE Chi-restraints excluded: chain D residue 516 PRO Chi-restraints excluded: chain D residue 519 PRO Chi-restraints excluded: chain D residue 528 LYS Chi-restraints excluded: chain D residue 559 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 45 optimal weight: 30.0000 chunk 157 optimal weight: 20.0000 chunk 12 optimal weight: 20.0000 chunk 183 optimal weight: 8.9990 chunk 98 optimal weight: 10.0000 chunk 187 optimal weight: 50.0000 chunk 50 optimal weight: 1.9990 chunk 145 optimal weight: 20.0000 chunk 148 optimal weight: 8.9990 chunk 78 optimal weight: 7.9990 chunk 105 optimal weight: 30.0000 overall best weight: 7.5992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 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 147 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** ** B 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 144 ASN ** B 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 287 GLN ** B 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 448 GLN ** B 453 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 513 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 526 GLN ** 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 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 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 448 GLN ** C 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 76 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 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** ** 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: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5412 r_free = 0.5412 target = 0.357995 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 74)----------------| | r_work = 0.5395 r_free = 0.5395 target = 0.355830 restraints weight = 30989.631| |-----------------------------------------------------------------------------| r_work (start): 0.5398 rms_B_bonded: 0.42 r_work: 0.5379 rms_B_bonded: 0.57 restraints_weight: 0.5000 r_work: 0.5331 rms_B_bonded: 1.47 restraints_weight: 0.2500 r_work (final): 0.5331 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.5332 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.5332 r_free = 0.5332 target_work(ls_wunit_k1) = 0.346 | | occupancies: max = 1.00 min = 0.37 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.5333 r_free = 0.5333 target_work(ls_wunit_k1) = 0.345 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.5333 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.2902 moved from start: 2.8526 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.093 2.868 19411 Z= 6.172 Angle : 9.760 91.392 29828 Z= 5.867 Chirality : 0.406 4.178 2928 Planarity : 0.064 0.298 2712 Dihedral : 37.027 178.103 4539 Min Nonbonded Distance : 1.117 Molprobity Statistics. All-atom Clashscore : 542.73 Ramachandran Plot: Outliers : 45.00 % Allowed : 31.44 % Favored : 23.56 % Rotamer: Outliers : 36.52 % Allowed : 23.28 % Favored : 40.20 % Cbeta Deviations : 56.97 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 60.61 % Twisted General : 57.98 % 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 aren not related in a simple way. whole: -9.57 (0.07), residues: 2020 helix: -5.56 (0.04), residues: 582 sheet: None (None), residues: 0 loop : -7.39 (0.07), residues: 1438 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.063 0.005 ARG D 522 TYR 0.098 0.013 TYR C 474 PHE 0.198 0.017 PHE C 112 TRP 0.124 0.015 TRP B 149 HIS 0.057 0.014 HIS D 210 Details of bonding type rmsd covalent geometry : bond 0.08107 (17336) covalent geometry : angle 8.24233 (23676) SS BOND : bond 0.04975 ( 28) SS BOND : angle 9.83466 ( 56) hydrogen bonds : bond 0.94324 ( 968) hydrogen bonds : angle 28.30920 ( 2844) Misc. bond : bond 0.01705 ( 15) link_TRANS : bond 0.16282 ( 2032) link_TRANS : angle 14.19007 ( 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 771 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 615 poor density : 156 time to evaluate : 0.587 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: A 98 THR cc_start: 0.1733 (OUTLIER) cc_final: 0.1290 (t) REVERT: A 106 LEU cc_start: 0.6126 (OUTLIER) cc_final: 0.5703 (pt) REVERT: A 195 ILE cc_start: 0.5896 (OUTLIER) cc_final: 0.5601 (mt) REVERT: A 229 ARG cc_start: 0.5352 (mtm-85) cc_final: 0.4911 (mtm180) REVERT: A 373 LEU cc_start: 0.5227 (OUTLIER) cc_final: 0.5009 (mm) REVERT: A 401 GLN cc_start: 0.2843 (OUTLIER) cc_final: 0.2595 (mt0) REVERT: B 104 LEU cc_start: 0.4565 (OUTLIER) cc_final: 0.4097 (mt) REVERT: B 304 ARG cc_start: -0.2016 (OUTLIER) cc_final: -0.3103 (ttt-90) REVERT: B 397 ARG cc_start: 0.3330 (OUTLIER) cc_final: 0.3062 (ttt-90) REVERT: C 97 GLN cc_start: 0.0514 (OUTLIER) cc_final: -0.0364 (pp30) REVERT: C 310 GLN cc_start: 0.3069 (OUTLIER) cc_final: 0.2183 (mm110) REVERT: C 315 THR cc_start: -0.1252 (OUTLIER) cc_final: -0.1770 (t) REVERT: C 383 SER cc_start: 0.5224 (OUTLIER) cc_final: 0.4947 (m) REVERT: C 397 ARG cc_start: 0.2902 (OUTLIER) cc_final: 0.1926 (ptp-170) REVERT: C 422 SER cc_start: 0.3918 (OUTLIER) cc_final: 0.3099 (t) REVERT: D 42 TYR cc_start: 0.2626 (OUTLIER) cc_final: 0.2099 (p90) REVERT: D 49 PHE cc_start: 0.4063 (OUTLIER) cc_final: 0.3820 (t80) REVERT: D 104 LEU cc_start: 0.4450 (OUTLIER) cc_final: 0.3942 (pt) REVERT: D 127 TRP cc_start: -0.0029 (OUTLIER) cc_final: -0.0792 (m100) REVERT: D 154 ARG cc_start: 0.3463 (OUTLIER) cc_final: 0.3008 (ptt180) REVERT: D 197 LEU cc_start: 0.4157 (OUTLIER) cc_final: 0.3909 (mp) REVERT: D 223 LEU cc_start: 0.5749 (OUTLIER) cc_final: 0.5511 (mm) REVERT: D 249 ILE cc_start: 0.1662 (OUTLIER) cc_final: 0.1230 (mm) REVERT: D 302 TRP cc_start: 0.2203 (OUTLIER) cc_final: 0.1980 (m100) REVERT: D 304 ARG cc_start: -0.1257 (OUTLIER) cc_final: -0.2118 (tmm-80) REVERT: D 416 PHE cc_start: 0.3780 (OUTLIER) cc_final: 0.3334 (m-80) REVERT: D 472 PRO cc_start: 0.4390 (OUTLIER) cc_final: 0.4189 (Cg_exo) REVERT: D 499 THR cc_start: 0.6039 (OUTLIER) cc_final: 0.5720 (m) REVERT: D 544 TYR cc_start: 0.1528 (m-10) cc_final: 0.1199 (m-10) outliers start: 615 outliers final: 327 residues processed: 709 average time/residue: 0.3400 time to fit residues: 294.5269 Evaluate side-chains 498 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 354 poor density : 144 time to evaluate : 0.478 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 35 ILE Chi-restraints excluded: chain A residue 40 PRO Chi-restraints excluded: chain A residue 42 TYR Chi-restraints excluded: chain A residue 45 ILE 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 55 CYS Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 75 ASP Chi-restraints excluded: chain A residue 78 MET Chi-restraints excluded: chain A residue 81 GLN Chi-restraints excluded: chain A residue 90 VAL Chi-restraints excluded: chain A residue 93 THR Chi-restraints excluded: chain A residue 95 LEU Chi-restraints excluded: chain A residue 96 ILE 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 106 LEU Chi-restraints excluded: chain A residue 114 PHE Chi-restraints excluded: chain A residue 149 TRP Chi-restraints excluded: chain A residue 152 ARG Chi-restraints excluded: chain A residue 165 VAL Chi-restraints excluded: chain A residue 166 VAL Chi-restraints excluded: chain A residue 170 ILE Chi-restraints excluded: chain A residue 176 PRO Chi-restraints excluded: chain A residue 186 LEU Chi-restraints excluded: chain A residue 190 PRO Chi-restraints excluded: chain A residue 195 ILE Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain A residue 200 PHE Chi-restraints excluded: chain A residue 213 ILE 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 233 PHE Chi-restraints excluded: chain A residue 261 ILE Chi-restraints excluded: chain A residue 265 TRP Chi-restraints excluded: chain A residue 273 LEU Chi-restraints excluded: chain A residue 281 PRO Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 302 TRP Chi-restraints excluded: chain A residue 304 ARG Chi-restraints excluded: chain A residue 306 PRO Chi-restraints excluded: chain A residue 307 TYR Chi-restraints excluded: chain A residue 308 PRO Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 333 ILE Chi-restraints excluded: chain A residue 339 TYR 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 373 LEU Chi-restraints excluded: chain A residue 389 LEU Chi-restraints excluded: chain A residue 398 ARG Chi-restraints excluded: chain A residue 401 GLN 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 427 ILE Chi-restraints excluded: chain A residue 428 LEU Chi-restraints excluded: chain A residue 431 MET Chi-restraints excluded: chain A residue 433 CYS 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 479 PRO Chi-restraints excluded: chain A residue 498 THR Chi-restraints excluded: chain A residue 519 PRO Chi-restraints excluded: chain A residue 546 PHE Chi-restraints excluded: chain A residue 563 PRO Chi-restraints excluded: chain A residue 564 ILE Chi-restraints excluded: chain B residue 35 ILE Chi-restraints excluded: chain B residue 39 PRO Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 50 GLN Chi-restraints excluded: chain B residue 62 VAL Chi-restraints excluded: chain B residue 78 MET 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 104 LEU 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 126 ARG Chi-restraints excluded: chain B residue 130 PRO Chi-restraints excluded: chain B residue 139 TRP Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain B residue 149 TRP Chi-restraints excluded: chain B residue 153 ILE 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 162 VAL Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain B residue 170 ILE 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 182 TYR Chi-restraints excluded: chain B residue 185 PRO Chi-restraints excluded: chain B residue 188 VAL Chi-restraints excluded: chain B residue 193 SER 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 250 GLN 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 304 ARG Chi-restraints excluded: chain B residue 308 PRO Chi-restraints excluded: chain B residue 328 THR 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 345 LEU Chi-restraints excluded: chain B residue 366 CYS Chi-restraints excluded: chain B residue 367 CYS Chi-restraints excluded: chain B residue 375 THR Chi-restraints excluded: chain B residue 380 THR Chi-restraints excluded: chain B residue 384 PRO Chi-restraints excluded: chain B residue 388 VAL Chi-restraints excluded: chain B residue 397 ARG Chi-restraints excluded: chain B residue 398 ARG Chi-restraints excluded: chain B residue 399 VAL Chi-restraints excluded: chain B residue 407 MET Chi-restraints excluded: chain B residue 419 LEU Chi-restraints excluded: chain B residue 424 PRO Chi-restraints excluded: chain B residue 426 PRO Chi-restraints excluded: chain B residue 456 ARG Chi-restraints excluded: chain B residue 466 PHE Chi-restraints excluded: chain B residue 469 LEU Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 473 ASN Chi-restraints excluded: chain B residue 475 LEU Chi-restraints excluded: chain B residue 492 ILE Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 500 GLU Chi-restraints excluded: chain B residue 501 MET Chi-restraints excluded: chain B residue 516 PRO Chi-restraints excluded: chain B residue 521 GLU Chi-restraints excluded: chain B residue 527 TRP Chi-restraints excluded: chain B residue 542 LYS Chi-restraints excluded: chain C residue 31 MET 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 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 56 PHE Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 65 LEU Chi-restraints excluded: chain C residue 66 LEU Chi-restraints excluded: chain C residue 71 CYS 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 85 THR Chi-restraints excluded: chain C residue 86 ILE Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 93 THR Chi-restraints excluded: chain C residue 95 LEU 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 115 LEU Chi-restraints excluded: chain C residue 129 CYS Chi-restraints excluded: chain C residue 132 GLU Chi-restraints excluded: chain C residue 135 ILE Chi-restraints excluded: chain C residue 153 ILE Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 164 SER Chi-restraints excluded: chain C residue 168 VAL Chi-restraints excluded: chain C residue 176 PRO Chi-restraints excluded: chain C residue 183 ILE Chi-restraints excluded: chain C residue 186 LEU Chi-restraints excluded: chain C residue 195 ILE Chi-restraints excluded: chain C residue 199 VAL Chi-restraints excluded: chain C residue 200 PHE Chi-restraints excluded: chain C residue 201 GLN Chi-restraints excluded: chain C residue 211 TRP Chi-restraints excluded: chain C residue 213 ILE Chi-restraints excluded: chain C residue 216 CYS Chi-restraints excluded: chain C residue 217 SER Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 227 TYR Chi-restraints excluded: chain C residue 255 PHE Chi-restraints excluded: chain C residue 261 ILE Chi-restraints excluded: chain C residue 266 LEU Chi-restraints excluded: chain C residue 268 CYS Chi-restraints excluded: chain C residue 271 LEU Chi-restraints excluded: chain C residue 273 LEU Chi-restraints excluded: chain C residue 280 ASP Chi-restraints excluded: chain C residue 287 GLN Chi-restraints excluded: chain C residue 293 ARG Chi-restraints excluded: chain C residue 299 ILE Chi-restraints excluded: chain C residue 301 PRO Chi-restraints excluded: chain C residue 306 PRO Chi-restraints excluded: chain C residue 310 GLN Chi-restraints excluded: chain C residue 315 THR Chi-restraints excluded: chain C residue 342 CYS Chi-restraints excluded: chain C residue 354 HIS 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 368 ILE Chi-restraints excluded: chain C residue 369 ILE Chi-restraints excluded: chain C residue 373 LEU Chi-restraints excluded: chain C residue 377 ASN Chi-restraints excluded: chain C residue 383 SER 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 408 LEU Chi-restraints excluded: chain C residue 413 ILE Chi-restraints excluded: chain C residue 417 THR Chi-restraints excluded: chain C residue 422 SER Chi-restraints excluded: chain C residue 426 PRO Chi-restraints excluded: chain C residue 433 CYS Chi-restraints excluded: chain C residue 434 THR Chi-restraints excluded: chain C residue 438 MET Chi-restraints excluded: chain C residue 446 ASN Chi-restraints excluded: chain C residue 458 LEU Chi-restraints excluded: chain C residue 463 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 478 ASN Chi-restraints excluded: chain C residue 479 PRO Chi-restraints excluded: chain C residue 491 GLN Chi-restraints excluded: chain C residue 494 ILE Chi-restraints excluded: chain C residue 497 LEU Chi-restraints excluded: chain C residue 510 ILE Chi-restraints excluded: chain C residue 515 VAL Chi-restraints excluded: chain C residue 527 TRP Chi-restraints excluded: chain C residue 545 ASP 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 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 55 CYS Chi-restraints excluded: chain D residue 60 ILE Chi-restraints excluded: chain D residue 64 PHE Chi-restraints excluded: chain D residue 71 CYS Chi-restraints excluded: chain D residue 78 MET Chi-restraints excluded: chain D residue 81 GLN 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 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 110 SER Chi-restraints excluded: chain D residue 112 PHE Chi-restraints excluded: chain D residue 117 PRO Chi-restraints excluded: chain D residue 121 ILE Chi-restraints excluded: chain D residue 127 TRP Chi-restraints excluded: chain D residue 132 GLU Chi-restraints excluded: chain D residue 153 ILE Chi-restraints excluded: chain D residue 154 ARG 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 165 VAL Chi-restraints excluded: chain D residue 166 VAL Chi-restraints excluded: chain D residue 172 LEU 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 185 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 197 LEU 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 223 LEU Chi-restraints excluded: chain D residue 226 GLN Chi-restraints excluded: chain D residue 249 ILE Chi-restraints excluded: chain D residue 250 GLN Chi-restraints excluded: chain D residue 263 THR Chi-restraints excluded: chain D residue 268 CYS Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 296 ILE Chi-restraints excluded: chain D residue 302 TRP 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 311 TRP Chi-restraints excluded: chain D residue 313 LEU Chi-restraints excluded: chain D residue 317 THR Chi-restraints excluded: chain D residue 321 VAL Chi-restraints excluded: chain D residue 325 PHE 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 342 CYS 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 389 LEU Chi-restraints excluded: chain D residue 398 ARG Chi-restraints excluded: chain D residue 400 VAL Chi-restraints excluded: chain D residue 416 PHE Chi-restraints excluded: chain D residue 419 LEU Chi-restraints excluded: chain D residue 422 SER Chi-restraints excluded: chain D residue 426 PRO Chi-restraints excluded: chain D residue 427 ILE Chi-restraints excluded: chain D residue 439 ILE 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 489 VAL Chi-restraints excluded: chain D residue 497 LEU Chi-restraints excluded: chain D residue 499 THR Chi-restraints excluded: chain D residue 501 MET Chi-restraints excluded: chain D residue 509 PHE Chi-restraints excluded: chain D residue 516 PRO Chi-restraints excluded: chain D residue 519 PRO Chi-restraints excluded: chain D residue 553 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 58 optimal weight: 30.0000 chunk 186 optimal weight: 20.0000 chunk 4 optimal weight: 5.9990 chunk 144 optimal weight: 8.9990 chunk 120 optimal weight: 6.9990 chunk 156 optimal weight: 20.0000 chunk 29 optimal weight: 30.0000 chunk 189 optimal weight: 9.9990 chunk 174 optimal weight: 40.0000 chunk 55 optimal weight: 8.9990 chunk 183 optimal weight: 9.9990 overall best weight: 8.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 147 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** ** B 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 144 ASN ** B 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 446 ASN ** B 457 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 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 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 108 GLN ** 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 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 473 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 526 GLN ** D 74 HIS ** 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 287 GLN ** D 310 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** D 448 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5401 r_free = 0.5401 target = 0.357852 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 76)----------------| | r_work = 0.5352 r_free = 0.5352 target = 0.350290 restraints weight = 27279.786| |-----------------------------------------------------------------------------| r_work (start): 0.5356 rms_B_bonded: 1.55 r_work: 0.5287 rms_B_bonded: 2.14 restraints_weight: 0.5000 r_work: 0.5181 rms_B_bonded: 4.38 restraints_weight: 0.2500 r_work (final): 0.5181 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.5166 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.5166 r_free = 0.5166 target_work(ls_wunit_k1) = 0.323 | | occupancies: max = 1.00 min = 0.40 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.5166 r_free = 0.5166 target_work(ls_wunit_k1) = 0.323 | | occupancies: max = 1.00 min = 0.44 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.5166 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.2974 moved from start: 2.9977 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.092 2.821 19411 Z= 6.109 Angle : 9.617 97.226 29828 Z= 5.804 Chirality : 0.387 3.467 2928 Planarity : 0.064 0.297 2712 Dihedral : 36.858 178.848 4536 Min Nonbonded Distance : 1.122 Molprobity Statistics. All-atom Clashscore : 523.84 Ramachandran Plot: Outliers : 44.50 % Allowed : 31.34 % Favored : 24.16 % Rotamer: Outliers : 32.96 % Allowed : 24.58 % Favored : 42.46 % Cbeta Deviations : 55.72 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 60.61 % Twisted General : 58.19 % 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 aren not related in a simple way. whole: -9.55 (0.07), residues: 2020 helix: -5.57 (0.04), residues: 578 sheet: None (None), residues: 0 loop : -7.36 (0.08), residues: 1442 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.038 0.004 ARG B 289 TYR 0.093 0.013 TYR A 42 PHE 0.199 0.016 PHE C 112 TRP 0.125 0.015 TRP B 149 HIS 0.060 0.014 HIS D 210 Details of bonding type rmsd covalent geometry : bond 0.07995 (17336) covalent geometry : angle 8.05610 (23676) SS BOND : bond 0.05256 ( 28) SS BOND : angle 9.89979 ( 56) hydrogen bonds : bond 0.94776 ( 968) hydrogen bonds : angle 28.33608 ( 2844) Misc. bond : bond 0.01528 ( 15) link_TRANS : bond 0.16112 ( 2032) link_TRANS : angle 14.12705 ( 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 702 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 555 poor density : 147 time to evaluate : 0.584 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: A 200 PHE cc_start: 0.5084 (OUTLIER) cc_final: 0.4804 (m-10) REVERT: A 229 ARG cc_start: 0.5112 (OUTLIER) cc_final: 0.4805 (ttm170) REVERT: A 297 MET cc_start: 0.1669 (mmt) cc_final: -0.0394 (ptp) REVERT: A 360 ILE cc_start: 0.3099 (OUTLIER) cc_final: 0.2885 (mm) REVERT: A 524 LEU cc_start: 0.4087 (OUTLIER) cc_final: 0.3768 (tt) REVERT: A 527 TRP cc_start: 0.1080 (OUTLIER) cc_final: 0.0420 (t60) REVERT: A 562 ILE cc_start: -0.0215 (OUTLIER) cc_final: -0.0526 (mp) REVERT: B 197 LEU cc_start: 0.5140 (mp) cc_final: 0.4829 (mp) REVERT: B 297 MET cc_start: 0.3037 (mmt) cc_final: 0.2378 (tmm) REVERT: B 345 LEU cc_start: 0.6207 (OUTLIER) cc_final: 0.5333 (tm) REVERT: B 456 ARG cc_start: 0.3872 (OUTLIER) cc_final: 0.3647 (ttp80) REVERT: C 180 LEU cc_start: 0.2308 (OUTLIER) cc_final: 0.2074 (mm) REVERT: C 227 TYR cc_start: 0.3156 (OUTLIER) cc_final: 0.2506 (p90) REVERT: C 358 ARG cc_start: 0.3818 (OUTLIER) cc_final: 0.3366 (ttp-110) REVERT: C 422 SER cc_start: 0.3413 (OUTLIER) cc_final: 0.2672 (t) REVERT: C 446 ASN cc_start: 0.1182 (OUTLIER) cc_final: 0.0615 (t0) REVERT: D 42 TYR cc_start: 0.3142 (OUTLIER) cc_final: 0.2664 (p90) REVERT: D 121 ILE cc_start: 0.1038 (OUTLIER) cc_final: 0.0469 (mp) REVERT: D 223 LEU cc_start: 0.5943 (OUTLIER) cc_final: 0.5697 (mm) REVERT: D 297 MET cc_start: 0.2590 (mmm) cc_final: 0.2300 (mmm) REVERT: D 416 PHE cc_start: 0.4121 (OUTLIER) cc_final: 0.3592 (m-80) REVERT: D 450 VAL cc_start: 0.0154 (OUTLIER) cc_final: -0.0152 (t) REVERT: D 472 PRO cc_start: 0.3836 (OUTLIER) cc_final: 0.3623 (Cg_exo) REVERT: D 545 ASP cc_start: 0.1691 (OUTLIER) cc_final: 0.1452 (p0) REVERT: D 569 LYS cc_start: 0.6343 (OUTLIER) cc_final: 0.6127 (tttm) outliers start: 555 outliers final: 333 residues processed: 644 average time/residue: 0.3541 time to fit residues: 281.0658 Evaluate side-chains 492 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 354 poor density : 138 time to evaluate : 0.580 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 35 ILE Chi-restraints excluded: chain A residue 40 PRO Chi-restraints excluded: chain A residue 42 TYR Chi-restraints excluded: chain A residue 45 ILE 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 55 CYS Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 65 LEU Chi-restraints excluded: chain A residue 68 GLU Chi-restraints excluded: chain A residue 75 ASP Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 81 GLN Chi-restraints excluded: chain A residue 87 PHE 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 98 THR Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 100 VAL Chi-restraints excluded: chain A residue 102 ILE Chi-restraints excluded: chain A residue 114 PHE 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 161 MET Chi-restraints excluded: chain A residue 165 VAL Chi-restraints excluded: chain A residue 166 VAL Chi-restraints excluded: chain A residue 176 PRO Chi-restraints excluded: chain A residue 185 PRO Chi-restraints excluded: chain A residue 186 LEU Chi-restraints excluded: chain A residue 187 THR Chi-restraints excluded: chain A residue 190 PRO Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain A residue 200 PHE Chi-restraints excluded: chain A residue 213 ILE Chi-restraints excluded: chain A residue 219 LEU 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 225 SER Chi-restraints excluded: chain A residue 229 ARG Chi-restraints excluded: chain A residue 232 THR Chi-restraints excluded: chain A residue 257 ILE 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 273 LEU Chi-restraints excluded: chain A residue 281 PRO Chi-restraints excluded: chain A residue 287 GLN Chi-restraints excluded: chain A residue 293 ARG Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 301 PRO Chi-restraints excluded: chain A residue 302 TRP Chi-restraints excluded: chain A residue 304 ARG Chi-restraints excluded: chain A residue 306 PRO Chi-restraints excluded: chain A residue 307 TYR Chi-restraints excluded: chain A residue 308 PRO Chi-restraints excluded: chain A residue 321 VAL Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 333 ILE Chi-restraints excluded: chain A residue 339 TYR 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 367 CYS Chi-restraints excluded: chain A residue 368 ILE Chi-restraints excluded: chain A residue 375 THR Chi-restraints excluded: chain A residue 392 THR Chi-restraints excluded: chain A residue 398 ARG Chi-restraints excluded: chain A residue 400 VAL Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 425 ASP Chi-restraints excluded: chain A residue 426 PRO Chi-restraints excluded: chain A residue 431 MET 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 471 LEU Chi-restraints excluded: chain A residue 472 PRO Chi-restraints excluded: chain A residue 479 PRO Chi-restraints excluded: chain A residue 497 LEU Chi-restraints excluded: chain A residue 510 ILE Chi-restraints excluded: chain A residue 518 SER Chi-restraints excluded: chain A residue 519 PRO Chi-restraints excluded: chain A residue 524 LEU Chi-restraints excluded: chain A residue 527 TRP 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 35 ILE Chi-restraints excluded: chain B residue 39 PRO Chi-restraints excluded: chain B residue 42 TYR Chi-restraints excluded: chain B residue 46 LEU Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 64 PHE Chi-restraints excluded: chain B residue 82 LEU 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 95 LEU Chi-restraints excluded: chain B residue 106 LEU Chi-restraints excluded: chain B residue 112 PHE 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 136 TYR Chi-restraints excluded: chain B residue 149 TRP Chi-restraints excluded: chain B residue 153 ILE 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 162 VAL Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain B residue 170 ILE Chi-restraints excluded: chain B residue 175 LEU Chi-restraints excluded: chain B residue 176 PRO Chi-restraints excluded: chain B residue 182 TYR Chi-restraints excluded: chain B residue 185 PRO Chi-restraints excluded: chain B residue 188 VAL 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 250 GLN Chi-restraints excluded: chain B residue 257 ILE Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 268 CYS Chi-restraints excluded: chain B residue 289 ARG Chi-restraints excluded: chain B residue 308 PRO Chi-restraints excluded: chain B residue 325 PHE Chi-restraints excluded: chain B residue 328 THR 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 345 LEU Chi-restraints excluded: chain B residue 366 CYS Chi-restraints excluded: chain B residue 367 CYS Chi-restraints excluded: chain B residue 384 PRO Chi-restraints excluded: chain B residue 388 VAL Chi-restraints excluded: chain B residue 397 ARG Chi-restraints excluded: chain B residue 398 ARG Chi-restraints excluded: chain B residue 399 VAL Chi-restraints excluded: chain B residue 407 MET Chi-restraints excluded: chain B residue 416 PHE Chi-restraints excluded: chain B residue 417 THR Chi-restraints excluded: chain B residue 424 PRO Chi-restraints excluded: chain B residue 426 PRO Chi-restraints excluded: chain B residue 439 ILE Chi-restraints excluded: chain B residue 456 ARG Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 466 PHE Chi-restraints excluded: chain B residue 470 THR Chi-restraints excluded: chain B residue 471 LEU Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 501 MET Chi-restraints excluded: chain B residue 516 PRO Chi-restraints excluded: chain B residue 521 GLU Chi-restraints excluded: chain B residue 527 TRP Chi-restraints excluded: chain C residue 31 MET 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 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 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 62 VAL Chi-restraints excluded: chain C residue 65 LEU Chi-restraints excluded: chain C residue 66 LEU 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 81 GLN Chi-restraints excluded: chain C residue 85 THR Chi-restraints excluded: chain C residue 86 ILE Chi-restraints excluded: chain C residue 90 VAL Chi-restraints excluded: chain C residue 93 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 115 LEU Chi-restraints excluded: chain C residue 122 LEU Chi-restraints excluded: chain C residue 129 CYS Chi-restraints excluded: chain C residue 130 PRO Chi-restraints excluded: chain C residue 152 ARG Chi-restraints excluded: chain C residue 153 ILE Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 167 GLU Chi-restraints excluded: chain C residue 180 LEU Chi-restraints excluded: chain C residue 183 ILE Chi-restraints excluded: chain C residue 186 LEU Chi-restraints excluded: chain C residue 195 ILE Chi-restraints excluded: chain C residue 199 VAL Chi-restraints excluded: chain C residue 200 PHE Chi-restraints excluded: chain C residue 210 HIS Chi-restraints excluded: chain C residue 211 TRP Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 227 TYR Chi-restraints excluded: chain C residue 259 LEU Chi-restraints excluded: chain C residue 261 ILE Chi-restraints excluded: chain C residue 271 LEU Chi-restraints excluded: chain C residue 273 LEU Chi-restraints excluded: chain C residue 284 TYR Chi-restraints excluded: chain C residue 290 THR 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 310 GLN Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 342 CYS Chi-restraints excluded: chain C residue 353 VAL Chi-restraints excluded: chain C residue 358 ARG Chi-restraints excluded: chain C residue 363 GLU 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 377 ASN 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 408 LEU Chi-restraints excluded: chain C residue 413 ILE Chi-restraints excluded: chain C residue 417 THR Chi-restraints excluded: chain C residue 419 LEU Chi-restraints excluded: chain C residue 422 SER Chi-restraints excluded: chain C residue 426 PRO 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 438 MET Chi-restraints excluded: chain C residue 446 ASN Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 465 MET Chi-restraints excluded: chain C residue 467 PHE Chi-restraints excluded: chain C residue 470 THR Chi-restraints excluded: chain C residue 478 ASN Chi-restraints excluded: chain C residue 479 PRO Chi-restraints excluded: chain C residue 497 LEU Chi-restraints excluded: chain C residue 512 ASP Chi-restraints excluded: chain C residue 515 VAL Chi-restraints excluded: chain C residue 545 ASP 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 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 49 PHE Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 55 CYS Chi-restraints excluded: chain D residue 60 ILE Chi-restraints excluded: chain D residue 71 CYS Chi-restraints excluded: chain D residue 77 HIS Chi-restraints excluded: chain D residue 82 LEU 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 99 THR Chi-restraints excluded: chain D residue 100 VAL Chi-restraints excluded: chain D residue 106 LEU Chi-restraints excluded: chain D residue 110 SER Chi-restraints excluded: chain D residue 112 PHE Chi-restraints excluded: chain D residue 117 PRO Chi-restraints excluded: chain D residue 121 ILE Chi-restraints excluded: chain D residue 125 GLU Chi-restraints excluded: chain D residue 127 TRP Chi-restraints excluded: chain D residue 132 GLU Chi-restraints excluded: chain D residue 153 ILE 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 165 VAL Chi-restraints excluded: chain D residue 176 PRO 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 189 THR Chi-restraints excluded: chain D residue 190 PRO Chi-restraints excluded: chain D residue 195 ILE Chi-restraints excluded: chain D residue 197 LEU Chi-restraints excluded: chain D residue 200 PHE Chi-restraints excluded: chain D residue 214 SER Chi-restraints excluded: chain D residue 221 ILE Chi-restraints excluded: chain D residue 223 LEU Chi-restraints excluded: chain D residue 226 GLN Chi-restraints excluded: chain D residue 229 ARG Chi-restraints excluded: chain D residue 268 CYS Chi-restraints excluded: chain D residue 271 LEU Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 296 ILE 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 325 PHE 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 342 CYS Chi-restraints excluded: chain D residue 363 GLU 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 398 ARG Chi-restraints excluded: chain D residue 400 VAL Chi-restraints excluded: chain D residue 416 PHE 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 439 ILE Chi-restraints excluded: chain D residue 450 VAL Chi-restraints excluded: chain D residue 454 SER Chi-restraints excluded: chain D residue 460 VAL 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 476 GLU Chi-restraints excluded: chain D residue 497 LEU Chi-restraints excluded: chain D residue 501 MET Chi-restraints excluded: chain D residue 509 PHE Chi-restraints excluded: chain D residue 516 PRO Chi-restraints excluded: chain D residue 519 PRO Chi-restraints excluded: chain D residue 527 TRP Chi-restraints excluded: chain D residue 545 ASP Chi-restraints excluded: chain D residue 569 LYS Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 94 optimal weight: 7.9990 chunk 157 optimal weight: 10.0000 chunk 90 optimal weight: 40.0000 chunk 201 optimal weight: 30.0000 chunk 126 optimal weight: 8.9990 chunk 143 optimal weight: 30.0000 chunk 132 optimal weight: 50.0000 chunk 46 optimal weight: 9.9990 chunk 156 optimal weight: 20.0000 chunk 131 optimal weight: 30.0000 chunk 138 optimal weight: 6.9990 overall best weight: 8.7992 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 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 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 226 GLN A 230 ASN ** A 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 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 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 210 HIS ** 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 ** B 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 457 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 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 287 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 74 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 150 HIS ** 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 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 448 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5391 r_free = 0.5391 target = 0.356472 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 73)----------------| | r_work = 0.5336 r_free = 0.5336 target = 0.347968 restraints weight = 29645.292| |-----------------------------------------------------------------------------| r_work (start): 0.5334 rms_B_bonded: 1.66 r_work: 0.5259 rms_B_bonded: 2.33 restraints_weight: 0.5000 r_work: 0.5137 rms_B_bonded: 4.91 restraints_weight: 0.2500 r_work (final): 0.5137 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.5130 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.5130 r_free = 0.5130 target_work(ls_wunit_k1) = 0.318 | | occupancies: max = 1.00 min = 0.44 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.5130 r_free = 0.5130 target_work(ls_wunit_k1) = 0.317 | | occupancies: max = 1.00 min = 0.59 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.5130 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.2949 moved from start: 3.1292 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.091 2.737 19411 Z= 6.069 Angle : 9.546 96.915 29828 Z= 5.768 Chirality : 0.377 3.278 2928 Planarity : 0.064 0.298 2712 Dihedral : 36.996 178.903 4536 Min Nonbonded Distance : 1.123 Molprobity Statistics. All-atom Clashscore : 511.26 Ramachandran Plot: Outliers : 44.01 % Allowed : 31.24 % Favored : 24.75 % Rotamer: Outliers : 29.45 % Allowed : 27.79 % Favored : 42.76 % Cbeta Deviations : 55.29 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 63.64 % Twisted General : 58.51 % 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 aren not related in a simple way. whole: -9.48 (0.08), residues: 2020 helix: -5.58 (0.04), residues: 568 sheet: None (None), residues: 0 loop : -7.28 (0.08), residues: 1452 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.039 0.004 ARG D 522 TYR 0.096 0.012 TYR A 42 PHE 0.187 0.016 PHE A 112 TRP 0.108 0.013 TRP A 527 HIS 0.045 0.011 HIS D 210 Details of bonding type rmsd covalent geometry : bond 0.07924 (17336) covalent geometry : angle 7.96189 (23676) SS BOND : bond 0.05655 ( 28) SS BOND : angle 10.36129 ( 56) hydrogen bonds : bond 0.94808 ( 968) hydrogen bonds : angle 28.42421 ( 2844) Misc. bond : bond 0.01425 ( 15) link_TRANS : bond 0.15996 ( 2032) link_TRANS : angle 14.09425 ( 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 639 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 496 poor density : 143 time to evaluate : 0.609 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: A 139 TRP cc_start: 0.2733 (OUTLIER) cc_final: 0.1387 (m-10) REVERT: A 297 MET cc_start: 0.2283 (mmt) cc_final: -0.0006 (tpp) REVERT: A 357 ASN cc_start: 0.3669 (m-40) cc_final: 0.3396 (m110) REVERT: A 360 ILE cc_start: 0.2574 (OUTLIER) cc_final: 0.2270 (mm) REVERT: A 408 LEU cc_start: -0.0746 (OUTLIER) cc_final: -0.1487 (tp) REVERT: A 558 PHE cc_start: 0.3030 (OUTLIER) cc_final: 0.2650 (m-80) REVERT: B 31 MET cc_start: 0.0846 (ptt) cc_final: -0.0370 (ptt) REVERT: B 78 MET cc_start: 0.5451 (tmt) cc_final: 0.3562 (ttp) REVERT: B 197 LEU cc_start: 0.4271 (OUTLIER) cc_final: 0.3585 (mp) REVERT: B 210 HIS cc_start: 0.5281 (OUTLIER) cc_final: 0.4963 (m90) REVERT: B 397 ARG cc_start: 0.4091 (OUTLIER) cc_final: 0.3822 (ttt90) REVERT: C 31 MET cc_start: 0.2814 (OUTLIER) cc_final: 0.2515 (ppp) REVERT: C 79 VAL cc_start: 0.6358 (OUTLIER) cc_final: 0.6156 (t) REVERT: C 152 ARG cc_start: 0.3594 (OUTLIER) cc_final: 0.3387 (mtt90) REVERT: C 200 PHE cc_start: 0.4711 (OUTLIER) cc_final: 0.4295 (m-10) REVERT: C 227 TYR cc_start: 0.3282 (OUTLIER) cc_final: 0.2750 (p90) REVERT: C 262 MET cc_start: 0.1953 (mpp) cc_final: 0.1401 (mpp) REVERT: D 70 LEU cc_start: 0.5662 (mt) cc_final: 0.5264 (mt) REVERT: D 77 HIS cc_start: 0.5715 (OUTLIER) cc_final: 0.5502 (t-90) REVERT: D 104 LEU cc_start: 0.4828 (OUTLIER) cc_final: 0.4315 (tp) REVERT: D 119 LYS cc_start: 0.2789 (OUTLIER) cc_final: 0.2475 (mmmt) REVERT: D 121 ILE cc_start: 0.0510 (OUTLIER) cc_final: -0.0162 (mp) REVERT: D 262 MET cc_start: 0.1829 (mpm) cc_final: 0.1557 (tpt) REVERT: D 297 MET cc_start: 0.2908 (mmm) cc_final: 0.2553 (mmm) REVERT: D 302 TRP cc_start: 0.1905 (OUTLIER) cc_final: 0.1422 (m100) REVERT: D 416 PHE cc_start: 0.4102 (OUTLIER) cc_final: 0.3736 (m-80) REVERT: D 433 CYS cc_start: 0.4268 (OUTLIER) cc_final: 0.3985 (t) REVERT: D 450 VAL cc_start: -0.0615 (OUTLIER) cc_final: -0.0815 (p) REVERT: D 545 ASP cc_start: 0.1322 (OUTLIER) cc_final: 0.1105 (t70) REVERT: D 550 MET cc_start: 0.0782 (mtp) cc_final: 0.0551 (mtm) REVERT: D 559 LEU cc_start: 0.1361 (OUTLIER) cc_final: 0.1013 (mt) outliers start: 496 outliers final: 304 residues processed: 590 average time/residue: 0.3611 time to fit residues: 262.4746 Evaluate side-chains 459 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 326 poor density : 133 time to evaluate : 0.653 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 35 ILE Chi-restraints excluded: chain A residue 40 PRO Chi-restraints excluded: chain A residue 42 TYR Chi-restraints excluded: chain A residue 45 ILE 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 55 CYS Chi-restraints excluded: chain A residue 62 VAL 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 79 VAL Chi-restraints excluded: chain A residue 81 GLN Chi-restraints excluded: chain A residue 87 PHE 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 98 THR Chi-restraints excluded: chain A residue 99 THR Chi-restraints excluded: chain A residue 100 VAL Chi-restraints excluded: chain A residue 102 ILE Chi-restraints excluded: chain A residue 114 PHE Chi-restraints excluded: chain A residue 115 LEU 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 151 PRO Chi-restraints excluded: chain A residue 152 ARG Chi-restraints excluded: chain A residue 154 ARG Chi-restraints excluded: chain A residue 166 VAL Chi-restraints excluded: chain A residue 185 PRO Chi-restraints excluded: chain A residue 186 LEU Chi-restraints excluded: chain A residue 187 THR Chi-restraints excluded: chain A residue 190 PRO Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain A residue 200 PHE Chi-restraints excluded: chain A residue 219 LEU 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 232 THR Chi-restraints excluded: chain A residue 261 ILE Chi-restraints excluded: chain A residue 265 TRP Chi-restraints excluded: chain A residue 273 LEU Chi-restraints excluded: chain A residue 299 ILE Chi-restraints excluded: chain A residue 301 PRO Chi-restraints excluded: chain A residue 306 PRO Chi-restraints excluded: chain A residue 307 TYR Chi-restraints excluded: chain A residue 308 PRO Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 324 MET Chi-restraints excluded: chain A residue 333 ILE Chi-restraints excluded: chain A residue 339 TYR Chi-restraints excluded: chain A residue 344 ARG 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 392 THR Chi-restraints excluded: chain A residue 398 ARG Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 413 ILE Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 423 LEU Chi-restraints excluded: chain A residue 427 ILE 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 465 MET Chi-restraints excluded: chain A residue 467 PHE Chi-restraints excluded: chain A residue 472 PRO Chi-restraints excluded: chain A residue 479 PRO Chi-restraints excluded: chain A residue 497 LEU Chi-restraints excluded: chain A residue 510 ILE Chi-restraints excluded: chain A residue 519 PRO Chi-restraints excluded: chain A residue 527 TRP Chi-restraints excluded: chain A residue 558 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 35 ILE Chi-restraints excluded: chain B residue 39 PRO Chi-restraints excluded: chain B residue 42 TYR Chi-restraints excluded: chain B residue 46 LEU Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 64 PHE 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 106 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 149 TRP 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 165 VAL Chi-restraints excluded: chain B residue 170 ILE Chi-restraints excluded: chain B residue 185 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 210 HIS 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 250 GLN Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 268 CYS Chi-restraints excluded: chain B residue 271 LEU Chi-restraints excluded: chain B residue 287 GLN Chi-restraints excluded: chain B residue 289 ARG Chi-restraints excluded: chain B residue 308 PRO Chi-restraints excluded: chain B residue 315 THR Chi-restraints excluded: chain B residue 325 PHE Chi-restraints excluded: chain B residue 335 SER 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 345 LEU Chi-restraints excluded: chain B residue 352 PRO Chi-restraints excluded: chain B residue 366 CYS Chi-restraints excluded: chain B residue 367 CYS Chi-restraints excluded: chain B residue 384 PRO Chi-restraints excluded: chain B residue 388 VAL Chi-restraints excluded: chain B residue 397 ARG Chi-restraints excluded: chain B residue 398 ARG Chi-restraints excluded: chain B residue 407 MET Chi-restraints excluded: chain B residue 416 PHE Chi-restraints excluded: chain B residue 424 PRO Chi-restraints excluded: chain B residue 426 PRO Chi-restraints excluded: chain B residue 454 SER Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 466 PHE Chi-restraints excluded: chain B residue 471 LEU Chi-restraints excluded: chain B residue 497 LEU Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 501 MET Chi-restraints excluded: chain B residue 509 PHE Chi-restraints excluded: chain B residue 516 PRO Chi-restraints excluded: chain B residue 518 SER Chi-restraints excluded: chain B residue 527 TRP Chi-restraints excluded: chain B residue 545 ASP Chi-restraints excluded: chain C residue 31 MET 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 51 HIS Chi-restraints excluded: chain C residue 53 LEU Chi-restraints excluded: chain C residue 56 PHE Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 65 LEU 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 81 GLN Chi-restraints excluded: chain C residue 85 THR Chi-restraints excluded: chain C residue 86 ILE 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 98 THR Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain C residue 102 ILE Chi-restraints excluded: chain C residue 108 GLN Chi-restraints excluded: chain C residue 115 LEU Chi-restraints excluded: chain C residue 129 CYS Chi-restraints excluded: chain C residue 130 PRO Chi-restraints excluded: chain C residue 136 TYR Chi-restraints excluded: chain C residue 152 ARG Chi-restraints excluded: chain C residue 153 ILE Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 167 GLU Chi-restraints excluded: chain C residue 170 ILE Chi-restraints excluded: chain C residue 199 VAL Chi-restraints excluded: chain C residue 200 PHE Chi-restraints excluded: chain C residue 211 TRP Chi-restraints excluded: chain C residue 213 ILE Chi-restraints excluded: chain C residue 217 SER Chi-restraints excluded: chain C residue 218 ILE Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 227 TYR Chi-restraints excluded: chain C residue 229 ARG Chi-restraints excluded: chain C residue 250 GLN Chi-restraints excluded: chain C residue 259 LEU Chi-restraints excluded: chain C residue 271 LEU Chi-restraints excluded: chain C residue 273 LEU Chi-restraints excluded: chain C residue 276 VAL Chi-restraints excluded: chain C residue 284 TYR Chi-restraints excluded: chain C residue 297 MET Chi-restraints excluded: chain C residue 306 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 342 CYS Chi-restraints excluded: chain C residue 350 PRO 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 363 GLU 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 377 ASN 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 408 LEU 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 438 MET Chi-restraints excluded: chain C residue 439 ILE Chi-restraints excluded: chain C residue 440 THR Chi-restraints excluded: chain C residue 458 LEU Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 465 MET Chi-restraints excluded: chain C residue 467 PHE Chi-restraints excluded: chain C residue 470 THR Chi-restraints excluded: chain C residue 471 LEU Chi-restraints excluded: chain C residue 478 ASN Chi-restraints excluded: chain C residue 479 PRO Chi-restraints excluded: chain C residue 512 ASP Chi-restraints excluded: chain C residue 515 VAL Chi-restraints excluded: chain C residue 545 ASP Chi-restraints excluded: chain C residue 546 PHE 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 45 ILE Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 55 CYS Chi-restraints excluded: chain D residue 60 ILE Chi-restraints excluded: chain D residue 77 HIS 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 93 THR Chi-restraints excluded: chain D residue 94 THR Chi-restraints excluded: chain D residue 97 GLN Chi-restraints excluded: chain D residue 99 THR Chi-restraints excluded: chain D residue 100 VAL Chi-restraints excluded: chain D residue 104 LEU Chi-restraints excluded: chain D residue 110 SER Chi-restraints excluded: chain D residue 112 PHE Chi-restraints excluded: chain D residue 117 PRO Chi-restraints excluded: chain D residue 119 LYS Chi-restraints excluded: chain D residue 121 ILE Chi-restraints excluded: chain D residue 125 GLU Chi-restraints excluded: chain D residue 130 PRO Chi-restraints excluded: chain D residue 132 GLU Chi-restraints excluded: chain D residue 136 TYR 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 165 VAL Chi-restraints excluded: chain D residue 176 PRO Chi-restraints excluded: chain D residue 179 LEU Chi-restraints excluded: chain D residue 185 PRO Chi-restraints excluded: chain D residue 186 LEU 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 197 LEU 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 268 CYS Chi-restraints excluded: chain D residue 271 LEU Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 296 ILE Chi-restraints excluded: chain D residue 302 TRP Chi-restraints excluded: chain D residue 306 PRO Chi-restraints excluded: chain D residue 308 PRO Chi-restraints excluded: chain D residue 325 PHE 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 342 CYS Chi-restraints excluded: chain D residue 363 GLU 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 400 VAL Chi-restraints excluded: chain D residue 416 PHE 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 426 PRO Chi-restraints excluded: chain D residue 427 ILE Chi-restraints excluded: chain D residue 433 CYS Chi-restraints excluded: chain D residue 439 ILE Chi-restraints excluded: chain D residue 450 VAL Chi-restraints excluded: chain D residue 460 VAL Chi-restraints excluded: chain D residue 466 PHE Chi-restraints excluded: chain D residue 470 THR Chi-restraints excluded: chain D residue 473 ASN Chi-restraints excluded: chain D residue 495 VAL Chi-restraints excluded: chain D residue 497 LEU Chi-restraints excluded: chain D residue 501 MET Chi-restraints excluded: chain D residue 509 PHE Chi-restraints excluded: chain D residue 519 PRO Chi-restraints excluded: chain D residue 522 ARG Chi-restraints excluded: chain D residue 527 TRP Chi-restraints excluded: chain D residue 545 ASP Chi-restraints excluded: chain D residue 559 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 127 optimal weight: 8.9990 chunk 96 optimal weight: 6.9990 chunk 44 optimal weight: 9.9990 chunk 133 optimal weight: 10.0000 chunk 92 optimal weight: 20.0000 chunk 109 optimal weight: 6.9990 chunk 9 optimal weight: 6.9990 chunk 51 optimal weight: 6.9990 chunk 37 optimal weight: 5.9990 chunk 56 optimal weight: 8.9990 chunk 114 optimal weight: 9.9990 overall best weight: 6.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 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 147 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 354 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 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 226 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 457 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 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 108 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 230 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 448 GLN ** C 457 ASN ** 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 144 ASN ** 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 310 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 446 ASN D 448 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.5437 r_free = 0.5437 target = 0.359967 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 63)----------------| | r_work = 0.5378 r_free = 0.5378 target = 0.350987 restraints weight = 28755.413| |-----------------------------------------------------------------------------| r_work (start): 0.5366 rms_B_bonded: 1.77 r_work: 0.5286 rms_B_bonded: 2.49 restraints_weight: 0.5000 r_work (final): 0.5286 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.5292 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.5292 r_free = 0.5292 target_work(ls_wunit_k1) = 0.340 | | occupancies: max = 1.00 min = 0.59 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.5291 r_free = 0.5291 target_work(ls_wunit_k1) = 0.340 | | occupancies: max = 1.00 min = 0.84 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.5291 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.2711 moved from start: 3.2372 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.091 2.756 19411 Z= 6.051 Angle : 9.497 89.559 29828 Z= 5.741 Chirality : 0.376 3.136 2928 Planarity : 0.064 0.294 2712 Dihedral : 37.188 179.290 4536 Min Nonbonded Distance : 1.118 Molprobity Statistics. All-atom Clashscore : 496.23 Ramachandran Plot: Outliers : 44.06 % Allowed : 31.78 % Favored : 24.16 % Rotamer: Outliers : 26.90 % Allowed : 29.69 % Favored : 43.41 % Cbeta Deviations : 55.29 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 65.91 % Twisted General : 59.09 % 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 aren not related in a simple way. whole: -9.46 (0.08), residues: 2020 helix: -5.56 (0.04), residues: 588 sheet: None (None), residues: 0 loop : -7.27 (0.08), residues: 1432 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.042 0.004 ARG C 456 TYR 0.092 0.010 TYR A 42 PHE 0.191 0.015 PHE A 112 TRP 0.111 0.013 TRP B 149 HIS 0.040 0.010 HIS C 210 Details of bonding type rmsd covalent geometry : bond 0.07919 (17336) covalent geometry : angle 7.90483 (23676) SS BOND : bond 0.07299 ( 28) SS BOND : angle 11.08357 ( 56) hydrogen bonds : bond 0.95597 ( 968) hydrogen bonds : angle 28.47386 ( 2844) Misc. bond : bond 0.01389 ( 15) link_TRANS : bond 0.15934 ( 2032) link_TRANS : angle 14.05371 ( 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 581 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 453 poor density : 128 time to evaluate : 0.595 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: A 31 MET cc_start: 0.2527 (tpp) cc_final: 0.2146 (tmt) REVERT: A 37 ASP cc_start: -0.1304 (OUTLIER) cc_final: -0.1644 (m-30) REVERT: A 56 PHE cc_start: 0.3893 (OUTLIER) cc_final: 0.3557 (t80) REVERT: A 360 ILE cc_start: 0.2290 (OUTLIER) cc_final: 0.2066 (mm) REVERT: A 373 LEU cc_start: 0.4304 (OUTLIER) cc_final: 0.3862 (mt) REVERT: A 408 LEU cc_start: -0.0913 (OUTLIER) cc_final: -0.1373 (tt) REVERT: B 78 MET cc_start: 0.5019 (OUTLIER) cc_final: 0.3776 (ttp) REVERT: B 182 TYR cc_start: 0.2708 (m-80) cc_final: 0.2359 (m-80) REVERT: B 250 GLN cc_start: 0.0867 (OUTLIER) cc_final: 0.0499 (pm20) REVERT: B 397 ARG cc_start: 0.3579 (OUTLIER) cc_final: 0.3290 (ttt90) REVERT: B 472 PRO cc_start: 0.3964 (OUTLIER) cc_final: 0.3705 (Cg_exo) REVERT: B 501 MET cc_start: 0.4622 (OUTLIER) cc_final: 0.4159 (ptt) REVERT: B 568 PHE cc_start: 0.3646 (t80) cc_final: 0.3428 (m-80) REVERT: C 31 MET cc_start: 0.2453 (mmp) cc_final: 0.2095 (ppp) REVERT: C 96 ILE cc_start: -0.0363 (OUTLIER) cc_final: -0.0820 (mt) REVERT: C 262 MET cc_start: 0.1420 (mpp) cc_final: 0.1134 (mpp) REVERT: C 284 TYR cc_start: 0.4095 (OUTLIER) cc_final: 0.3460 (p90) REVERT: C 413 ILE cc_start: 0.0837 (OUTLIER) cc_final: 0.0635 (mt) REVERT: C 491 GLN cc_start: 0.4663 (OUTLIER) cc_final: 0.4401 (mp10) REVERT: C 524 LEU cc_start: 0.4190 (OUTLIER) cc_final: 0.3979 (tm) REVERT: D 104 LEU cc_start: 0.4320 (OUTLIER) cc_final: 0.3684 (pt) REVERT: D 119 LYS cc_start: 0.2261 (OUTLIER) cc_final: 0.1943 (mmmt) REVERT: D 218 ILE cc_start: 0.5151 (mm) cc_final: 0.4868 (mm) REVERT: D 301 PRO cc_start: -0.1213 (OUTLIER) cc_final: -0.1475 (Cg_endo) REVERT: D 302 TRP cc_start: 0.1422 (OUTLIER) cc_final: 0.1160 (t-100) outliers start: 453 outliers final: 286 residues processed: 537 average time/residue: 0.3661 time to fit residues: 239.7939 Evaluate side-chains 425 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 305 poor density : 120 time to evaluate : 0.574 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 35 ILE Chi-restraints excluded: chain A residue 37 ASP Chi-restraints excluded: chain A residue 40 PRO Chi-restraints excluded: chain A residue 42 TYR Chi-restraints excluded: chain A residue 45 ILE 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 55 CYS Chi-restraints excluded: chain A residue 56 PHE Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 75 ASP Chi-restraints excluded: chain A residue 78 MET Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 81 GLN Chi-restraints excluded: chain A residue 87 PHE 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 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 115 LEU Chi-restraints excluded: chain A residue 126 ARG Chi-restraints excluded: chain A residue 136 TYR Chi-restraints excluded: chain A residue 145 THR 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 165 VAL Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain A residue 185 PRO Chi-restraints excluded: chain A residue 186 LEU Chi-restraints excluded: chain A residue 190 PRO Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain A residue 200 PHE Chi-restraints excluded: chain A residue 219 LEU 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 261 ILE Chi-restraints excluded: chain A residue 265 TRP Chi-restraints excluded: chain A residue 273 LEU Chi-restraints excluded: chain A residue 308 PRO Chi-restraints excluded: chain A residue 322 LEU Chi-restraints excluded: chain A residue 324 MET Chi-restraints excluded: chain A residue 333 ILE Chi-restraints excluded: chain A residue 344 ARG 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 373 LEU Chi-restraints excluded: chain A residue 392 THR Chi-restraints excluded: chain A residue 398 ARG Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 413 ILE Chi-restraints excluded: chain A residue 417 THR Chi-restraints excluded: chain A residue 423 LEU Chi-restraints excluded: chain A residue 439 ILE 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 470 THR Chi-restraints excluded: chain A residue 472 PRO Chi-restraints excluded: chain A residue 479 PRO Chi-restraints excluded: chain A residue 510 ILE Chi-restraints excluded: chain A residue 519 PRO Chi-restraints excluded: chain A residue 562 ILE Chi-restraints excluded: chain A residue 564 ILE Chi-restraints excluded: chain A residue 565 CYS 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 46 LEU Chi-restraints excluded: chain B residue 47 LEU Chi-restraints excluded: chain B residue 50 GLN Chi-restraints excluded: chain B residue 64 PHE Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 78 MET 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 96 ILE Chi-restraints excluded: chain B residue 100 VAL 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 130 PRO Chi-restraints excluded: chain B residue 144 ASN Chi-restraints excluded: chain B residue 149 TRP Chi-restraints excluded: chain B residue 153 ILE 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 170 ILE Chi-restraints excluded: chain B residue 185 PRO 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 250 GLN Chi-restraints excluded: chain B residue 255 PHE Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 268 CYS Chi-restraints excluded: chain B residue 289 ARG Chi-restraints excluded: chain B residue 308 PRO Chi-restraints excluded: chain B residue 315 THR Chi-restraints excluded: chain B residue 325 PHE Chi-restraints excluded: chain B residue 335 SER 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 345 LEU Chi-restraints excluded: chain B residue 352 PRO Chi-restraints excluded: chain B residue 366 CYS Chi-restraints excluded: chain B residue 367 CYS Chi-restraints excluded: chain B residue 384 PRO Chi-restraints excluded: chain B residue 397 ARG Chi-restraints excluded: chain B residue 398 ARG Chi-restraints excluded: chain B residue 399 VAL Chi-restraints excluded: chain B residue 407 MET Chi-restraints excluded: chain B residue 416 PHE Chi-restraints excluded: chain B residue 424 PRO Chi-restraints excluded: chain B residue 426 PRO Chi-restraints excluded: chain B residue 454 SER Chi-restraints excluded: chain B residue 456 ARG Chi-restraints excluded: chain B residue 460 VAL Chi-restraints excluded: chain B residue 461 LEU Chi-restraints excluded: chain B residue 466 PHE Chi-restraints excluded: chain B residue 471 LEU Chi-restraints excluded: chain B residue 472 PRO Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 501 MET Chi-restraints excluded: chain B residue 509 PHE Chi-restraints excluded: chain B residue 516 PRO Chi-restraints excluded: chain B residue 527 TRP Chi-restraints excluded: chain C residue 35 ILE 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 51 HIS Chi-restraints excluded: chain C residue 53 LEU Chi-restraints excluded: chain C residue 56 PHE Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 65 LEU 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 81 GLN Chi-restraints excluded: chain C residue 85 THR Chi-restraints excluded: chain C residue 86 ILE 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 98 THR Chi-restraints excluded: chain C residue 100 VAL Chi-restraints excluded: chain C residue 102 ILE Chi-restraints excluded: chain C residue 115 LEU Chi-restraints excluded: chain C residue 129 CYS Chi-restraints excluded: chain C residue 130 PRO Chi-restraints excluded: chain C residue 136 TYR Chi-restraints excluded: chain C residue 153 ILE Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 167 GLU Chi-restraints excluded: chain C residue 183 ILE Chi-restraints excluded: chain C residue 199 VAL Chi-restraints excluded: chain C residue 200 PHE Chi-restraints excluded: chain C residue 213 ILE Chi-restraints excluded: chain C residue 217 SER Chi-restraints excluded: chain C residue 218 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 227 TYR Chi-restraints excluded: chain C residue 229 ARG Chi-restraints excluded: chain C residue 259 LEU Chi-restraints excluded: chain C residue 261 ILE Chi-restraints excluded: chain C residue 273 LEU Chi-restraints excluded: chain C residue 284 TYR Chi-restraints excluded: chain C residue 297 MET Chi-restraints excluded: chain C residue 306 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 342 CYS Chi-restraints excluded: chain C residue 350 PRO 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 363 GLU 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 377 ASN Chi-restraints excluded: chain C residue 384 PRO Chi-restraints excluded: chain C residue 392 THR Chi-restraints excluded: chain C residue 398 ARG Chi-restraints excluded: chain C residue 406 ILE Chi-restraints excluded: chain C residue 408 LEU Chi-restraints excluded: chain C residue 413 ILE 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 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 461 LEU Chi-restraints excluded: chain C residue 465 MET Chi-restraints excluded: chain C residue 467 PHE Chi-restraints excluded: chain C residue 470 THR Chi-restraints excluded: chain C residue 471 LEU Chi-restraints excluded: chain C residue 473 ASN Chi-restraints excluded: chain C residue 479 PRO Chi-restraints excluded: chain C residue 491 GLN Chi-restraints excluded: chain C residue 510 ILE Chi-restraints excluded: chain C residue 512 ASP Chi-restraints excluded: chain C residue 515 VAL Chi-restraints excluded: chain C residue 519 PRO Chi-restraints excluded: chain C residue 524 LEU 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 41 TRP Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 55 CYS Chi-restraints excluded: chain D residue 60 ILE Chi-restraints excluded: chain D residue 82 LEU 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 94 THR Chi-restraints excluded: chain D residue 97 GLN Chi-restraints excluded: chain D residue 99 THR Chi-restraints excluded: chain D residue 100 VAL Chi-restraints excluded: chain D residue 104 LEU Chi-restraints excluded: chain D residue 110 SER Chi-restraints excluded: chain D residue 112 PHE Chi-restraints excluded: chain D residue 117 PRO Chi-restraints excluded: chain D residue 119 LYS Chi-restraints excluded: chain D residue 121 ILE Chi-restraints excluded: chain D residue 125 GLU Chi-restraints excluded: chain D residue 130 PRO Chi-restraints excluded: chain D residue 132 GLU Chi-restraints excluded: chain D residue 147 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 185 PRO Chi-restraints excluded: chain D residue 186 LEU 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 205 ASP 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 268 CYS Chi-restraints excluded: chain D residue 271 LEU Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 286 PHE Chi-restraints excluded: chain D residue 296 ILE Chi-restraints excluded: chain D residue 301 PRO Chi-restraints excluded: chain D residue 302 TRP Chi-restraints excluded: chain D residue 306 PRO Chi-restraints excluded: chain D residue 308 PRO Chi-restraints excluded: chain D residue 325 PHE 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 342 CYS Chi-restraints excluded: chain D residue 363 GLU Chi-restraints excluded: chain D residue 366 CYS 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 398 ARG Chi-restraints excluded: chain D residue 400 VAL Chi-restraints excluded: chain D residue 426 PRO Chi-restraints excluded: chain D residue 427 ILE Chi-restraints excluded: chain D residue 439 ILE Chi-restraints excluded: chain D residue 444 LEU Chi-restraints excluded: chain D residue 460 VAL Chi-restraints excluded: chain D residue 466 PHE Chi-restraints excluded: chain D residue 470 THR Chi-restraints excluded: chain D residue 473 ASN Chi-restraints excluded: chain D residue 495 VAL Chi-restraints excluded: chain D residue 497 LEU Chi-restraints excluded: chain D residue 501 MET Chi-restraints excluded: chain D residue 509 PHE Chi-restraints excluded: chain D residue 527 TRP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 7 optimal weight: 9.9990 chunk 176 optimal weight: 9.9990 chunk 13 optimal weight: 50.0000 chunk 170 optimal weight: 30.0000 chunk 194 optimal weight: 10.0000 chunk 149 optimal weight: 6.9990 chunk 164 optimal weight: 10.0000 chunk 101 optimal weight: 7.9990 chunk 89 optimal weight: 40.0000 chunk 26 optimal weight: 5.9990 chunk 74 optimal weight: 50.0000 overall best weight: 8.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 287 GLN ** B 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 473 ASN ** 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 81 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 457 ASN ** 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 144 ASN ** 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 385 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 = 0.5432 r_free = 0.5432 target = 0.358589 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.5373 r_free = 0.5373 target = 0.349532 restraints weight = 29901.302| |-----------------------------------------------------------------------------| r_work (start): 0.5367 rms_B_bonded: 1.84 r_work: 0.5280 rms_B_bonded: 2.58 restraints_weight: 0.5000 r_work (final): 0.5280 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.5280 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.5280 r_free = 0.5280 target_work(ls_wunit_k1) = 0.338 | | occupancies: max = 1.00 min = 0.84 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.5280 r_free = 0.5280 target_work(ls_wunit_k1) = 0.338 | | occupancies: max = 1.00 min = 0.84 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.5280 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.2738 moved from start: 3.2879 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.091 2.764 19411 Z= 6.043 Angle : 9.501 88.768 29828 Z= 5.737 Chirality : 0.379 3.138 2928 Planarity : 0.065 0.292 2712 Dihedral : 37.119 179.478 4536 Min Nonbonded Distance : 1.119 Molprobity Statistics. All-atom Clashscore : 492.88 Ramachandran Plot: Outliers : 43.32 % Allowed : 32.28 % Favored : 24.41 % Rotamer: Outliers : 24.05 % Allowed : 31.41 % Favored : 44.54 % Cbeta Deviations : 54.81 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 65.91 % Twisted General : 59.30 % 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 aren not related in a simple way. whole: -9.51 (0.08), residues: 2020 helix: -5.56 (0.04), residues: 568 sheet: None (None), residues: 0 loop : -7.32 (0.08), residues: 1452 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.047 0.004 ARG C 456 TYR 0.123 0.011 TYR A 284 PHE 0.195 0.016 PHE A 112 TRP 0.123 0.013 TRP A 302 HIS 0.053 0.012 HIS C 210 Details of bonding type rmsd covalent geometry : bond 0.07948 (17336) covalent geometry : angle 7.92462 (23676) SS BOND : bond 0.07924 ( 28) SS BOND : angle 10.90520 ( 56) hydrogen bonds : bond 0.95538 ( 968) hydrogen bonds : angle 28.45453 ( 2844) Misc. bond : bond 0.02419 ( 15) link_TRANS : bond 0.15878 ( 2032) link_TRANS : angle 14.02415 ( 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: 405 poor density : 116 time to evaluate : 0.587 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 56 PHE cc_start: 0.4086 (OUTLIER) cc_final: 0.3814 (t80) REVERT: A 200 PHE cc_start: 0.5091 (OUTLIER) cc_final: 0.4704 (m-10) REVERT: A 360 ILE cc_start: 0.2370 (OUTLIER) cc_final: 0.2155 (mm) REVERT: A 373 LEU cc_start: 0.4128 (OUTLIER) cc_final: 0.3640 (mt) REVERT: A 408 LEU cc_start: -0.0839 (OUTLIER) cc_final: -0.1268 (tp) REVERT: B 78 MET cc_start: 0.4759 (OUTLIER) cc_final: 0.4492 (tmt) REVERT: B 155 GLU cc_start: 0.5045 (OUTLIER) cc_final: 0.4816 (mm-30) REVERT: B 197 LEU cc_start: 0.4323 (OUTLIER) cc_final: 0.4099 (mt) REVERT: B 250 GLN cc_start: 0.0239 (OUTLIER) cc_final: -0.0070 (pm20) REVERT: B 258 MET cc_start: 0.1200 (tpt) cc_final: 0.0576 (tpt) REVERT: B 397 ARG cc_start: 0.3963 (OUTLIER) cc_final: 0.3659 (ttt90) REVERT: B 472 PRO cc_start: 0.4069 (OUTLIER) cc_final: 0.3804 (Cg_exo) REVERT: C 31 MET cc_start: 0.2460 (mmp) cc_final: 0.2096 (ppp) REVERT: C 183 ILE cc_start: 0.0438 (OUTLIER) cc_final: 0.0046 (mm) REVERT: C 227 TYR cc_start: 0.3201 (OUTLIER) cc_final: 0.2758 (p90) REVERT: C 310 GLN cc_start: 0.1238 (OUTLIER) cc_final: 0.0779 (mm110) REVERT: C 315 THR cc_start: 0.0537 (OUTLIER) cc_final: 0.0198 (m) REVERT: C 408 LEU cc_start: 0.0573 (OUTLIER) cc_final: 0.0141 (tp) REVERT: C 524 LEU cc_start: 0.4209 (OUTLIER) cc_final: 0.3957 (tm) REVERT: D 42 TYR cc_start: 0.2360 (OUTLIER) cc_final: 0.1823 (p90) REVERT: D 119 LYS cc_start: 0.2214 (OUTLIER) cc_final: 0.1963 (mmmt) REVERT: D 154 ARG cc_start: 0.2404 (OUTLIER) cc_final: 0.1896 (ptp90) REVERT: D 197 LEU cc_start: 0.3053 (OUTLIER) cc_final: 0.2646 (mp) REVERT: D 218 ILE cc_start: 0.5072 (mm) cc_final: 0.4844 (mm) REVERT: D 516 PRO cc_start: 0.1579 (OUTLIER) cc_final: 0.1326 (Cg_exo) outliers start: 405 outliers final: 293 residues processed: 482 average time/residue: 0.3557 time to fit residues: 210.7303 Evaluate side-chains 429 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 315 poor density : 114 time to evaluate : 0.460 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 35 ILE Chi-restraints excluded: chain A residue 40 PRO Chi-restraints excluded: chain A residue 42 TYR 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 55 CYS Chi-restraints excluded: chain A residue 56 PHE Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 78 MET Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 87 PHE 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 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 115 LEU Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 126 ARG Chi-restraints excluded: chain A residue 136 TYR Chi-restraints excluded: chain A residue 145 THR Chi-restraints excluded: chain A residue 149 TRP Chi-restraints excluded: chain A residue 151 PRO Chi-restraints excluded: chain A residue 173 LEU Chi-restraints excluded: chain A residue 185 PRO Chi-restraints excluded: chain A residue 186 LEU Chi-restraints excluded: chain A residue 188 VAL Chi-restraints excluded: chain A residue 190 PRO Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain A residue 200 PHE Chi-restraints excluded: chain A residue 219 LEU 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 261 ILE Chi-restraints excluded: chain A residue 265 TRP Chi-restraints excluded: chain A residue 273 LEU Chi-restraints excluded: chain A residue 306 PRO Chi-restraints excluded: chain A residue 308 PRO Chi-restraints excluded: chain A residue 322 LEU 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 367 CYS Chi-restraints excluded: chain A residue 368 ILE Chi-restraints excluded: chain A residue 369 ILE Chi-restraints excluded: chain A residue 373 LEU Chi-restraints excluded: chain A residue 386 ILE Chi-restraints excluded: chain A residue 393 LYS Chi-restraints excluded: chain A residue 398 ARG Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 413 ILE Chi-restraints excluded: chain A residue 423 LEU Chi-restraints excluded: chain A residue 427 ILE 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 470 THR Chi-restraints excluded: chain A residue 472 PRO Chi-restraints excluded: chain A residue 479 PRO Chi-restraints excluded: chain A residue 510 ILE Chi-restraints excluded: chain A residue 519 PRO Chi-restraints excluded: chain A residue 562 ILE Chi-restraints excluded: chain A residue 564 ILE Chi-restraints excluded: chain A residue 565 CYS 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 46 LEU Chi-restraints excluded: chain B residue 50 GLN Chi-restraints excluded: chain B residue 64 PHE Chi-restraints excluded: chain B residue 78 MET 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 100 VAL 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 149 TRP Chi-restraints excluded: chain B residue 153 ILE 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 167 GLU Chi-restraints excluded: chain B residue 170 ILE Chi-restraints excluded: chain B residue 185 PRO Chi-restraints excluded: chain B residue 195 ILE Chi-restraints excluded: chain B residue 197 LEU Chi-restraints excluded: chain B residue 214 SER Chi-restraints excluded: chain B residue 217 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 250 GLN Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 268 CYS Chi-restraints excluded: chain B residue 271 LEU 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 315 THR Chi-restraints excluded: chain B residue 325 PHE 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 345 LEU Chi-restraints excluded: chain B residue 352 PRO Chi-restraints excluded: chain B residue 366 CYS Chi-restraints excluded: chain B residue 367 CYS Chi-restraints excluded: chain B residue 384 PRO Chi-restraints excluded: chain B residue 388 VAL Chi-restraints excluded: chain B residue 397 ARG Chi-restraints excluded: chain B residue 398 ARG Chi-restraints excluded: chain B residue 399 VAL Chi-restraints excluded: chain B residue 407 MET Chi-restraints excluded: chain B residue 416 PHE Chi-restraints excluded: chain B residue 424 PRO Chi-restraints excluded: chain B residue 426 PRO Chi-restraints excluded: chain B residue 438 MET Chi-restraints excluded: chain B residue 439 ILE Chi-restraints excluded: chain B residue 458 LEU Chi-restraints excluded: chain B residue 460 VAL Chi-restraints excluded: chain B residue 466 PHE Chi-restraints excluded: chain B residue 471 LEU Chi-restraints excluded: chain B residue 472 PRO Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 501 MET Chi-restraints excluded: chain B residue 509 PHE Chi-restraints excluded: chain B residue 516 PRO Chi-restraints excluded: chain B residue 521 GLU Chi-restraints excluded: chain B residue 527 TRP Chi-restraints excluded: chain C residue 35 ILE 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 51 HIS Chi-restraints excluded: chain C residue 53 LEU Chi-restraints excluded: chain C residue 56 PHE Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 65 LEU 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 81 GLN Chi-restraints excluded: chain C residue 85 THR Chi-restraints excluded: chain C residue 86 ILE 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 112 PHE Chi-restraints excluded: chain C residue 115 LEU Chi-restraints excluded: chain C residue 130 PRO Chi-restraints excluded: chain C residue 136 TYR Chi-restraints excluded: chain C residue 153 ILE Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 167 GLU Chi-restraints excluded: chain C residue 183 ILE Chi-restraints excluded: chain C residue 199 VAL Chi-restraints excluded: chain C residue 200 PHE Chi-restraints excluded: chain C residue 213 ILE Chi-restraints excluded: chain C residue 217 SER 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 227 TYR Chi-restraints excluded: chain C residue 229 ARG Chi-restraints excluded: chain C residue 250 GLN Chi-restraints excluded: chain C residue 252 PHE Chi-restraints excluded: chain C residue 259 LEU Chi-restraints excluded: chain C residue 261 ILE Chi-restraints excluded: chain C residue 273 LEU Chi-restraints excluded: chain C residue 279 THR Chi-restraints excluded: chain C residue 284 TYR Chi-restraints excluded: chain C residue 297 MET Chi-restraints excluded: chain C residue 306 PRO Chi-restraints excluded: chain C residue 310 GLN Chi-restraints excluded: chain C residue 311 TRP Chi-restraints excluded: chain C residue 315 THR Chi-restraints excluded: chain C residue 321 VAL Chi-restraints excluded: chain C residue 324 MET Chi-restraints excluded: chain C residue 342 CYS Chi-restraints excluded: chain C residue 350 PRO 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 363 GLU 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 377 ASN Chi-restraints excluded: chain C residue 384 PRO Chi-restraints excluded: chain C residue 392 THR Chi-restraints excluded: chain C residue 398 ARG Chi-restraints excluded: chain C residue 406 ILE Chi-restraints excluded: chain C residue 408 LEU Chi-restraints excluded: chain C residue 413 ILE Chi-restraints excluded: chain C residue 426 PRO Chi-restraints excluded: chain C residue 427 ILE 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 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 452 MET Chi-restraints excluded: chain C residue 458 LEU Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 465 MET Chi-restraints excluded: chain C residue 467 PHE Chi-restraints excluded: chain C residue 470 THR Chi-restraints excluded: chain C residue 473 ASN Chi-restraints excluded: chain C residue 476 GLU Chi-restraints excluded: chain C residue 479 PRO Chi-restraints excluded: chain C residue 510 ILE Chi-restraints excluded: chain C residue 512 ASP Chi-restraints excluded: chain C residue 515 VAL Chi-restraints excluded: chain C residue 519 PRO Chi-restraints excluded: chain C residue 524 LEU 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 41 TRP Chi-restraints excluded: chain D residue 42 TYR Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 55 CYS Chi-restraints excluded: chain D residue 60 ILE 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 94 THR Chi-restraints excluded: chain D residue 97 GLN Chi-restraints excluded: chain D residue 99 THR Chi-restraints excluded: chain D residue 100 VAL Chi-restraints excluded: chain D residue 104 LEU Chi-restraints excluded: chain D residue 110 SER Chi-restraints excluded: chain D residue 112 PHE Chi-restraints excluded: chain D residue 117 PRO Chi-restraints excluded: chain D residue 119 LYS Chi-restraints excluded: chain D residue 121 ILE Chi-restraints excluded: chain D residue 125 GLU Chi-restraints excluded: chain D residue 130 PRO Chi-restraints excluded: chain D residue 132 GLU Chi-restraints excluded: chain D residue 147 HIS Chi-restraints excluded: chain D residue 154 ARG 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 185 PRO Chi-restraints excluded: chain D residue 186 LEU 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 197 LEU 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 261 ILE Chi-restraints excluded: chain D residue 268 CYS Chi-restraints excluded: chain D residue 271 LEU Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 279 THR Chi-restraints excluded: chain D residue 286 PHE Chi-restraints excluded: chain D residue 306 PRO Chi-restraints excluded: chain D residue 308 PRO Chi-restraints excluded: chain D residue 325 PHE 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 342 CYS Chi-restraints excluded: chain D residue 363 GLU Chi-restraints excluded: chain D residue 366 CYS 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 398 ARG Chi-restraints excluded: chain D residue 400 VAL Chi-restraints excluded: chain D residue 420 PHE Chi-restraints excluded: chain D residue 426 PRO Chi-restraints excluded: chain D residue 427 ILE Chi-restraints excluded: chain D residue 439 ILE Chi-restraints excluded: chain D residue 444 LEU Chi-restraints excluded: chain D residue 452 MET Chi-restraints excluded: chain D residue 460 VAL Chi-restraints excluded: chain D residue 466 PHE Chi-restraints excluded: chain D residue 470 THR Chi-restraints excluded: chain D residue 471 LEU Chi-restraints excluded: chain D residue 473 ASN Chi-restraints excluded: chain D residue 495 VAL Chi-restraints excluded: chain D residue 501 MET Chi-restraints excluded: chain D residue 509 PHE Chi-restraints excluded: chain D residue 516 PRO Chi-restraints excluded: chain D residue 527 TRP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 204 random chunks: chunk 117 optimal weight: 6.9990 chunk 7 optimal weight: 8.9990 chunk 89 optimal weight: 50.0000 chunk 170 optimal weight: 8.9990 chunk 1 optimal weight: 6.9990 chunk 29 optimal weight: 20.0000 chunk 178 optimal weight: 10.0000 chunk 165 optimal weight: 9.9990 chunk 56 optimal weight: 6.9990 chunk 151 optimal weight: 20.0000 chunk 98 optimal weight: 8.9990 overall best weight: 7.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 448 GLN ** B 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 144 ASN ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 473 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 478 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 51 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 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 457 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 144 ASN ** 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 385 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 = 0.5432 r_free = 0.5432 target = 0.358565 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.5371 r_free = 0.5371 target = 0.349344 restraints weight = 30259.239| |-----------------------------------------------------------------------------| r_work (start): 0.5363 rms_B_bonded: 1.86 r_work: 0.5280 rms_B_bonded: 2.55 restraints_weight: 0.5000 r_work (final): 0.5280 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.5284 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.5284 r_free = 0.5284 target_work(ls_wunit_k1) = 0.337 | | occupancies: max = 1.00 min = 0.84 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.5284 r_free = 0.5284 target_work(ls_wunit_k1) = 0.337 | | occupancies: max = 1.00 min = 0.73 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.5284 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.2753 moved from start: 3.2895 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.092 2.761 19411 Z= 6.067 Angle : 9.545 88.715 29828 Z= 5.757 Chirality : 0.382 2.997 2928 Planarity : 0.065 0.292 2712 Dihedral : 37.153 179.460 4536 Min Nonbonded Distance : 1.120 Molprobity Statistics. All-atom Clashscore : 503.62 Ramachandran Plot: Outliers : 43.32 % Allowed : 32.28 % Favored : 24.41 % Rotamer: Outliers : 22.68 % Allowed : 31.83 % Favored : 45.49 % Cbeta Deviations : 55.13 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 66.67 % Twisted General : 59.40 % 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 aren not related in a simple way. whole: -9.52 (0.08), residues: 2020 helix: -5.57 (0.04), residues: 556 sheet: None (None), residues: 0 loop : -7.33 (0.08), residues: 1464 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.048 0.004 ARG C 456 TYR 0.134 0.013 TYR C 42 PHE 0.199 0.017 PHE A 112 TRP 0.113 0.013 TRP A 302 HIS 0.052 0.012 HIS C 210 Details of bonding type rmsd covalent geometry : bond 0.08102 (17336) covalent geometry : angle 7.98354 (23676) SS BOND : bond 0.07134 ( 28) SS BOND : angle 12.59625 ( 56) hydrogen bonds : bond 0.95521 ( 968) hydrogen bonds : angle 28.45364 ( 2844) Misc. bond : bond 0.07050 ( 15) link_TRANS : bond 0.15869 ( 2032) link_TRANS : angle 14.02678 ( 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 496 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 382 poor density : 114 time to evaluate : 0.364 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: A 56 PHE cc_start: 0.4078 (OUTLIER) cc_final: 0.3858 (t80) REVERT: A 200 PHE cc_start: 0.5082 (OUTLIER) cc_final: 0.4665 (m-10) REVERT: A 360 ILE cc_start: 0.2315 (OUTLIER) cc_final: 0.2111 (mm) REVERT: A 373 LEU cc_start: 0.4132 (OUTLIER) cc_final: 0.3615 (mt) REVERT: A 408 LEU cc_start: -0.0819 (OUTLIER) cc_final: -0.1268 (tp) REVERT: B 49 PHE cc_start: 0.3254 (OUTLIER) cc_final: 0.2880 (t80) REVERT: B 78 MET cc_start: 0.4737 (OUTLIER) cc_final: 0.4456 (tmt) REVERT: B 250 GLN cc_start: 0.0178 (OUTLIER) cc_final: -0.0125 (pm20) REVERT: B 258 MET cc_start: 0.1097 (tpt) cc_final: 0.0638 (tpt) REVERT: B 397 ARG cc_start: 0.3967 (OUTLIER) cc_final: 0.3678 (ttt90) REVERT: B 472 PRO cc_start: 0.4008 (OUTLIER) cc_final: 0.3769 (Cg_exo) REVERT: B 522 ARG cc_start: 0.4522 (ttm110) cc_final: 0.4221 (ttm170) REVERT: C 31 MET cc_start: 0.2332 (mmp) cc_final: 0.1962 (ppp) REVERT: C 227 TYR cc_start: 0.3338 (OUTLIER) cc_final: 0.2865 (p90) REVERT: C 310 GLN cc_start: 0.1290 (OUTLIER) cc_final: 0.0793 (mm110) REVERT: C 315 THR cc_start: 0.0458 (OUTLIER) cc_final: 0.0107 (m) REVERT: C 408 LEU cc_start: 0.0574 (OUTLIER) cc_final: 0.0267 (tt) REVERT: C 524 LEU cc_start: 0.4247 (OUTLIER) cc_final: 0.4000 (tm) REVERT: C 562 ILE cc_start: 0.0207 (OUTLIER) cc_final: -0.0173 (mp) REVERT: D 42 TYR cc_start: 0.2459 (OUTLIER) cc_final: 0.1895 (p90) REVERT: D 70 LEU cc_start: 0.4938 (mt) cc_final: 0.4680 (mt) REVERT: D 119 LYS cc_start: 0.2058 (OUTLIER) cc_final: 0.1776 (mmmt) REVERT: D 121 ILE cc_start: -0.0639 (OUTLIER) cc_final: -0.1055 (mp) REVERT: D 154 ARG cc_start: 0.2408 (OUTLIER) cc_final: 0.1907 (ptp90) REVERT: D 197 LEU cc_start: 0.3045 (OUTLIER) cc_final: 0.2608 (mp) REVERT: D 218 ILE cc_start: 0.5106 (mm) cc_final: 0.4879 (mm) REVERT: D 293 ARG cc_start: -0.0814 (OUTLIER) cc_final: -0.1763 (tpp80) REVERT: D 516 PRO cc_start: 0.1554 (OUTLIER) cc_final: 0.1320 (Cg_exo) outliers start: 382 outliers final: 305 residues processed: 454 average time/residue: 0.3566 time to fit residues: 197.5742 Evaluate side-chains 440 residues out of total 1692 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 328 poor density : 112 time to evaluate : 0.489 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 35 ILE Chi-restraints excluded: chain A residue 37 ASP Chi-restraints excluded: chain A residue 40 PRO Chi-restraints excluded: chain A residue 42 TYR 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 53 LEU Chi-restraints excluded: chain A residue 55 CYS Chi-restraints excluded: chain A residue 56 PHE Chi-restraints excluded: chain A residue 62 VAL Chi-restraints excluded: chain A residue 79 VAL Chi-restraints excluded: chain A residue 87 PHE 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 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 115 LEU Chi-restraints excluded: chain A residue 116 VAL Chi-restraints excluded: chain A residue 126 ARG Chi-restraints excluded: chain A residue 136 TYR Chi-restraints excluded: chain A residue 143 LEU Chi-restraints excluded: chain A residue 145 THR 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 173 LEU Chi-restraints excluded: chain A residue 185 PRO Chi-restraints excluded: chain A residue 186 LEU Chi-restraints excluded: chain A residue 187 THR Chi-restraints excluded: chain A residue 188 VAL Chi-restraints excluded: chain A residue 190 PRO Chi-restraints excluded: chain A residue 194 LEU Chi-restraints excluded: chain A residue 199 VAL Chi-restraints excluded: chain A residue 200 PHE Chi-restraints excluded: chain A residue 219 LEU 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 261 ILE Chi-restraints excluded: chain A residue 262 MET Chi-restraints excluded: chain A residue 265 TRP Chi-restraints excluded: chain A residue 273 LEU 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 322 LEU Chi-restraints excluded: chain A residue 333 ILE Chi-restraints excluded: chain A residue 340 TYR 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 373 LEU Chi-restraints excluded: chain A residue 386 ILE Chi-restraints excluded: chain A residue 393 LYS Chi-restraints excluded: chain A residue 398 ARG Chi-restraints excluded: chain A residue 408 LEU Chi-restraints excluded: chain A residue 413 ILE Chi-restraints excluded: chain A residue 423 LEU Chi-restraints excluded: chain A residue 427 ILE Chi-restraints excluded: chain A residue 433 CYS Chi-restraints excluded: chain A residue 439 ILE 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 470 THR Chi-restraints excluded: chain A residue 472 PRO Chi-restraints excluded: chain A residue 479 PRO Chi-restraints excluded: chain A residue 510 ILE Chi-restraints excluded: chain A residue 519 PRO Chi-restraints excluded: chain A residue 562 ILE Chi-restraints excluded: chain A residue 564 ILE 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 46 LEU 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 64 PHE Chi-restraints excluded: chain B residue 70 LEU Chi-restraints excluded: chain B residue 78 MET 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 96 ILE Chi-restraints excluded: chain B residue 100 VAL 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 149 TRP Chi-restraints excluded: chain B residue 153 ILE 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 170 ILE Chi-restraints excluded: chain B residue 185 PRO Chi-restraints excluded: chain B residue 195 ILE Chi-restraints excluded: chain B residue 214 SER Chi-restraints excluded: chain B residue 217 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 250 GLN Chi-restraints excluded: chain B residue 255 PHE Chi-restraints excluded: chain B residue 266 LEU Chi-restraints excluded: chain B residue 268 CYS Chi-restraints excluded: chain B residue 271 LEU 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 315 THR Chi-restraints excluded: chain B residue 325 PHE 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 345 LEU Chi-restraints excluded: chain B residue 352 PRO Chi-restraints excluded: chain B residue 366 CYS Chi-restraints excluded: chain B residue 367 CYS Chi-restraints excluded: chain B residue 384 PRO Chi-restraints excluded: chain B residue 388 VAL Chi-restraints excluded: chain B residue 397 ARG Chi-restraints excluded: chain B residue 398 ARG Chi-restraints excluded: chain B residue 399 VAL 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 438 MET Chi-restraints excluded: chain B residue 439 ILE Chi-restraints excluded: chain B residue 458 LEU Chi-restraints excluded: chain B residue 460 VAL Chi-restraints excluded: chain B residue 465 MET Chi-restraints excluded: chain B residue 466 PHE Chi-restraints excluded: chain B residue 471 LEU Chi-restraints excluded: chain B residue 472 PRO Chi-restraints excluded: chain B residue 499 THR Chi-restraints excluded: chain B residue 501 MET Chi-restraints excluded: chain B residue 509 PHE Chi-restraints excluded: chain B residue 516 PRO Chi-restraints excluded: chain B residue 521 GLU Chi-restraints excluded: chain B residue 527 TRP Chi-restraints excluded: chain C residue 35 ILE 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 51 HIS Chi-restraints excluded: chain C residue 53 LEU Chi-restraints excluded: chain C residue 56 PHE Chi-restraints excluded: chain C residue 62 VAL Chi-restraints excluded: chain C residue 65 LEU Chi-restraints excluded: chain C residue 72 VAL Chi-restraints excluded: chain C residue 79 VAL Chi-restraints excluded: chain C residue 81 GLN Chi-restraints excluded: chain C residue 85 THR Chi-restraints excluded: chain C residue 86 ILE 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 112 PHE Chi-restraints excluded: chain C residue 115 LEU Chi-restraints excluded: chain C residue 130 PRO Chi-restraints excluded: chain C residue 136 TYR Chi-restraints excluded: chain C residue 153 ILE Chi-restraints excluded: chain C residue 160 ILE Chi-restraints excluded: chain C residue 167 GLU Chi-restraints excluded: chain C residue 199 VAL Chi-restraints excluded: chain C residue 200 PHE Chi-restraints excluded: chain C residue 213 ILE Chi-restraints excluded: chain C residue 217 SER Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 221 ILE Chi-restraints excluded: chain C residue 225 SER Chi-restraints excluded: chain C residue 227 TYR Chi-restraints excluded: chain C residue 229 ARG Chi-restraints excluded: chain C residue 250 GLN Chi-restraints excluded: chain C residue 252 PHE Chi-restraints excluded: chain C residue 253 LYS Chi-restraints excluded: chain C residue 259 LEU Chi-restraints excluded: chain C residue 261 ILE Chi-restraints excluded: chain C residue 273 LEU Chi-restraints excluded: chain C residue 279 THR Chi-restraints excluded: chain C residue 284 TYR Chi-restraints excluded: chain C residue 297 MET Chi-restraints excluded: chain C residue 306 PRO Chi-restraints excluded: chain C residue 310 GLN Chi-restraints excluded: chain C residue 311 TRP Chi-restraints excluded: chain C residue 315 THR 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 342 CYS Chi-restraints excluded: chain C residue 350 PRO 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 363 GLU Chi-restraints excluded: chain C residue 369 ILE Chi-restraints excluded: chain C residue 373 LEU Chi-restraints excluded: chain C residue 377 ASN Chi-restraints excluded: chain C residue 384 PRO Chi-restraints excluded: chain C residue 392 THR Chi-restraints excluded: chain C residue 398 ARG Chi-restraints excluded: chain C residue 406 ILE Chi-restraints excluded: chain C residue 408 LEU Chi-restraints excluded: chain C residue 413 ILE Chi-restraints excluded: chain C residue 426 PRO Chi-restraints excluded: chain C residue 427 ILE 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 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 452 MET Chi-restraints excluded: chain C residue 458 LEU Chi-restraints excluded: chain C residue 460 VAL Chi-restraints excluded: chain C residue 461 LEU Chi-restraints excluded: chain C residue 465 MET Chi-restraints excluded: chain C residue 467 PHE Chi-restraints excluded: chain C residue 470 THR Chi-restraints excluded: chain C residue 473 ASN Chi-restraints excluded: chain C residue 476 GLU Chi-restraints excluded: chain C residue 479 PRO Chi-restraints excluded: chain C residue 510 ILE Chi-restraints excluded: chain C residue 512 ASP Chi-restraints excluded: chain C residue 515 VAL Chi-restraints excluded: chain C residue 519 PRO Chi-restraints excluded: chain C residue 524 LEU Chi-restraints excluded: chain C residue 553 VAL Chi-restraints excluded: chain C residue 562 ILE 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 41 TRP Chi-restraints excluded: chain D residue 42 TYR Chi-restraints excluded: chain D residue 50 GLN Chi-restraints excluded: chain D residue 55 CYS 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 94 THR Chi-restraints excluded: chain D residue 97 GLN Chi-restraints excluded: chain D residue 99 THR Chi-restraints excluded: chain D residue 100 VAL Chi-restraints excluded: chain D residue 104 LEU Chi-restraints excluded: chain D residue 112 PHE Chi-restraints excluded: chain D residue 117 PRO Chi-restraints excluded: chain D residue 119 LYS Chi-restraints excluded: chain D residue 121 ILE Chi-restraints excluded: chain D residue 125 GLU Chi-restraints excluded: chain D residue 130 PRO Chi-restraints excluded: chain D residue 132 GLU Chi-restraints excluded: chain D residue 147 HIS Chi-restraints excluded: chain D residue 154 ARG 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 185 PRO Chi-restraints excluded: chain D residue 186 LEU 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 197 LEU 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 261 ILE Chi-restraints excluded: chain D residue 268 CYS Chi-restraints excluded: chain D residue 271 LEU Chi-restraints excluded: chain D residue 277 LEU Chi-restraints excluded: chain D residue 279 THR Chi-restraints excluded: chain D residue 286 PHE Chi-restraints excluded: chain D residue 293 ARG Chi-restraints excluded: chain D residue 306 PRO Chi-restraints excluded: chain D residue 308 PRO Chi-restraints excluded: chain D residue 325 PHE 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 342 CYS Chi-restraints excluded: chain D residue 352 PRO Chi-restraints excluded: chain D residue 363 GLU Chi-restraints excluded: chain D residue 366 CYS 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 398 ARG Chi-restraints excluded: chain D residue 400 VAL Chi-restraints excluded: chain D residue 420 PHE Chi-restraints excluded: chain D residue 426 PRO Chi-restraints excluded: chain D residue 427 ILE 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 450 VAL Chi-restraints excluded: chain D residue 452 MET Chi-restraints excluded: chain D residue 460 VAL Chi-restraints excluded: chain D residue 466 PHE Chi-restraints excluded: chain D residue 470 THR Chi-restraints excluded: chain D residue 471 LEU Chi-restraints excluded: chain D residue 473 ASN Chi-restraints excluded: chain D residue 495 VAL Chi-restraints excluded: chain D residue 501 MET Chi-restraints excluded: chain D residue 509 PHE Chi-restraints excluded: chain D residue 516 PRO Chi-restraints excluded: chain D residue 527 TRP 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: 6.9990 chunk 3 optimal weight: 20.0000 chunk 61 optimal weight: 8.9990 chunk 193 optimal weight: 20.0000 chunk 57 optimal weight: 7.9990 chunk 82 optimal weight: 50.0000 chunk 123 optimal weight: 5.9990 chunk 190 optimal weight: 8.9990 chunk 45 optimal weight: 50.0000 chunk 163 optimal weight: 7.9990 overall best weight: 7.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 77 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 147 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 157 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 357 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 448 GLN ** B 50 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 97 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 144 ASN ** B 150 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 385 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 457 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 473 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 513 ASN ** C 51 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 226 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 446 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 457 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 144 ASN ** 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 385 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 = 0.5429 r_free = 0.5429 target = 0.358039 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.5368 r_free = 0.5368 target = 0.348858 restraints weight = 30501.319| |-----------------------------------------------------------------------------| r_work (start): 0.5358 rms_B_bonded: 1.86 r_work: 0.5268 rms_B_bonded: 2.66 restraints_weight: 0.5000 r_work (final): 0.5268 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.5275 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.5275 r_free = 0.5275 target_work(ls_wunit_k1) = 0.336 | | occupancies: max = 1.00 min = 0.73 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.5275 r_free = 0.5275 target_work(ls_wunit_k1) = 0.336 | | occupancies: max = 1.00 min = 0.66 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.5275 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.2769 moved from start: 3.2899 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.095 2.761 19411 Z= 6.378 Angle : 9.547 88.715 29828 Z= 5.757 Chirality : 0.382 2.997 2928 Planarity : 0.065 0.292 2712 Dihedral : 37.153 179.460 4536 Min Nonbonded Distance : 1.120 Molprobity Statistics. All-atom Clashscore : 511.27 Ramachandran Plot: Outliers : 43.32 % Allowed : 32.28 % Favored : 24.41 % Rotamer: Outliers : 19.60 % Allowed : 34.14 % Favored : 46.26 % Cbeta Deviations : 55.13 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 66.67 % Twisted General : 59.40 % 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 aren not related in a simple way. whole: -9.52 (0.08), residues: 2020 helix: -5.57 (0.04), residues: 556 sheet: None (None), residues: 0 loop : -7.33 (0.08), residues: 1464 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.048 0.004 ARG C 456 TYR 0.134 0.013 TYR C 42 PHE 0.199 0.017 PHE A 112 TRP 0.113 0.013 TRP A 302 HIS 0.052 0.012 HIS C 210 Details of bonding type rmsd covalent geometry : bond 0.08102 (17336) covalent geometry : angle 7.98354 (23676) SS BOND : bond 0.40221 ( 28) SS BOND : angle 13.51954 ( 56) hydrogen bonds : bond 0.95521 ( 968) hydrogen bonds : angle 28.45364 ( 2844) Misc. bond : bond 0.65677 ( 15) link_TRANS : bond 0.15869 ( 2032) link_TRANS : angle 14.02678 ( 6096) =============================================================================== Job complete usr+sys time: 6725.70 seconds wall clock time: 120 minutes 2.06 seconds (7202.06 seconds total)