Starting phenix.real_space_refine on Fri Mar 6 20:04:12 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8czo_27100/03_2026/8czo_27100.cif Found real_map, /net/cci-nas-00/data/ceres_data/8czo_27100/03_2026/8czo_27100.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/8czo_27100/03_2026/8czo_27100.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8czo_27100/03_2026/8czo_27100.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/8czo_27100/03_2026/8czo_27100.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8czo_27100/03_2026/8czo_27100.map" } resolution = 4.3 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 Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.005 sd= 0.050 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 176 5.16 5 C 21516 2.51 5 N 6204 2.21 5 O 6622 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 88 residue(s): 0.04s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 34518 Number of models: 1 Model: "" Number of chains: 2 Chain: "a" Number of atoms: 685 Number of conformers: 1 Conformer: "" Number of residues, atoms: 88, 685 Classifications: {'peptide': 88} Link IDs: {'PTRANS': 4, 'TRANS': 83} Chain breaks: 1 Chain: "A" Number of atoms: 884 Number of conformers: 1 Conformer: "" Number of residues, atoms: 106, 884 Classifications: {'peptide': 106} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 1, 'TRANS': 104} Restraints were copied for chains: b, c, d, e, f, g, h, i, j, k, l, m, n, o, p, q, r, s, t, u, v, B, C, D, E, F, G, H, I, J, K, L, M, N, O, P, Q, R, S, T, U, V Time building chain proxies: 2.90, per 1000 atoms: 0.08 Number of scatterers: 34518 At special positions: 0 Unit cell: (148.756, 148.756, 172.998, 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 176 16.00 O 6622 8.00 N 6204 7.00 C 21516 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=22, symmetry=0 Simple disulfide: pdb=" SG CYS a 77 " - pdb=" SG CYS a 91 " distance=2.03 Simple disulfide: pdb=" SG CYS b 77 " - pdb=" SG CYS b 91 " distance=2.03 Simple disulfide: pdb=" SG CYS c 77 " - pdb=" SG CYS c 91 " distance=2.03 Simple disulfide: pdb=" SG CYS d 77 " - pdb=" SG CYS d 91 " distance=2.03 Simple disulfide: pdb=" SG CYS e 77 " - pdb=" SG CYS e 91 " distance=2.03 Simple disulfide: pdb=" SG CYS f 77 " - pdb=" SG CYS f 91 " distance=2.03 Simple disulfide: pdb=" SG CYS g 77 " - pdb=" SG CYS g 91 " distance=2.03 Simple disulfide: pdb=" SG CYS h 77 " - pdb=" SG CYS h 91 " distance=2.03 Simple disulfide: pdb=" SG CYS i 77 " - pdb=" SG CYS i 91 " distance=2.03 Simple disulfide: pdb=" SG CYS j 77 " - pdb=" SG CYS j 91 " distance=2.03 Simple disulfide: pdb=" SG CYS k 77 " - pdb=" SG CYS k 91 " distance=2.03 Simple disulfide: pdb=" SG CYS l 77 " - pdb=" SG CYS l 91 " distance=2.03 Simple disulfide: pdb=" SG CYS m 77 " - pdb=" SG CYS m 91 " distance=2.03 Simple disulfide: pdb=" SG CYS n 77 " - pdb=" SG CYS n 91 " distance=2.03 Simple disulfide: pdb=" SG CYS o 77 " - pdb=" SG CYS o 91 " distance=2.03 Simple disulfide: pdb=" SG CYS p 77 " - pdb=" SG CYS p 91 " distance=2.03 Simple disulfide: pdb=" SG CYS q 77 " - pdb=" SG CYS q 91 " distance=2.03 Simple disulfide: pdb=" SG CYS r 77 " - pdb=" SG CYS r 91 " distance=2.03 Simple disulfide: pdb=" SG CYS s 77 " - pdb=" SG CYS s 91 " distance=2.03 Simple disulfide: pdb=" SG CYS t 77 " - pdb=" SG CYS t 91 " distance=2.03 Simple disulfide: pdb=" SG CYS u 77 " - pdb=" SG CYS u 91 " distance=2.03 Simple disulfide: pdb=" SG CYS v 77 " - pdb=" SG CYS v 91 " distance=2.03 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 Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.80 Conformation dependent library (CDL) restraints added in 1.5 seconds 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8184 Finding SS restraints... Secondary structure from input PDB file: 308 helices and 0 sheets defined 81.4% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.01 Creating SS restraints... Processing helix chain 'a' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG a 40 " --> pdb=" O PRO a 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU a 41 " --> pdb=" O LEU a 37 " (cutoff:3.500A) Processing helix chain 'a' and resid 53 through 60 Processing helix chain 'a' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS a 80 " --> pdb=" O GLN a 76 " (cutoff:3.500A) Processing helix chain 'a' and resid 87 through 98 Processing helix chain 'a' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE a 109 " --> pdb=" O GLU a 105 " (cutoff:3.500A) Processing helix chain 'a' and resid 115 through 122 removed outlier: 4.163A pdb=" N LEU a 119 " --> pdb=" O HIS a 115 " (cutoff:3.500A) Processing helix chain 'b' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG b 40 " --> pdb=" O PRO b 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU b 41 " --> pdb=" O LEU b 37 " (cutoff:3.500A) Processing helix chain 'b' and resid 53 through 60 Processing helix chain 'b' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS b 80 " --> pdb=" O GLN b 76 " (cutoff:3.500A) Processing helix chain 'b' and resid 87 through 98 Processing helix chain 'b' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE b 109 " --> pdb=" O GLU b 105 " (cutoff:3.500A) Processing helix chain 'b' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU b 119 " --> pdb=" O HIS b 115 " (cutoff:3.500A) Processing helix chain 'c' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG c 40 " --> pdb=" O PRO c 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU c 41 " --> pdb=" O LEU c 37 " (cutoff:3.500A) Processing helix chain 'c' and resid 53 through 60 Processing helix chain 'c' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS c 80 " --> pdb=" O GLN c 76 " (cutoff:3.500A) Processing helix chain 'c' and resid 87 through 98 Processing helix chain 'c' and resid 104 through 113 removed outlier: 3.894A pdb=" N PHE c 109 " --> pdb=" O GLU c 105 " (cutoff:3.500A) Processing helix chain 'c' and resid 115 through 122 removed outlier: 4.165A pdb=" N LEU c 119 " --> pdb=" O HIS c 115 " (cutoff:3.500A) Processing helix chain 'd' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG d 40 " --> pdb=" O PRO d 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU d 41 " --> pdb=" O LEU d 37 " (cutoff:3.500A) Processing helix chain 'd' and resid 53 through 60 Processing helix chain 'd' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS d 80 " --> pdb=" O GLN d 76 " (cutoff:3.500A) Processing helix chain 'd' and resid 87 through 98 Processing helix chain 'd' and resid 104 through 113 removed outlier: 3.894A pdb=" N PHE d 109 " --> pdb=" O GLU d 105 " (cutoff:3.500A) Processing helix chain 'd' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU d 119 " --> pdb=" O HIS d 115 " (cutoff:3.500A) Processing helix chain 'e' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG e 40 " --> pdb=" O PRO e 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU e 41 " --> pdb=" O LEU e 37 " (cutoff:3.500A) Processing helix chain 'e' and resid 53 through 60 Processing helix chain 'e' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS e 80 " --> pdb=" O GLN e 76 " (cutoff:3.500A) Processing helix chain 'e' and resid 87 through 98 Processing helix chain 'e' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE e 109 " --> pdb=" O GLU e 105 " (cutoff:3.500A) Processing helix chain 'e' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU e 119 " --> pdb=" O HIS e 115 " (cutoff:3.500A) Processing helix chain 'f' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG f 40 " --> pdb=" O PRO f 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU f 41 " --> pdb=" O LEU f 37 " (cutoff:3.500A) Processing helix chain 'f' and resid 53 through 60 Processing helix chain 'f' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS f 80 " --> pdb=" O GLN f 76 " (cutoff:3.500A) Processing helix chain 'f' and resid 87 through 98 Processing helix chain 'f' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE f 109 " --> pdb=" O GLU f 105 " (cutoff:3.500A) Processing helix chain 'f' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU f 119 " --> pdb=" O HIS f 115 " (cutoff:3.500A) Processing helix chain 'g' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG g 40 " --> pdb=" O PRO g 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU g 41 " --> pdb=" O LEU g 37 " (cutoff:3.500A) Processing helix chain 'g' and resid 53 through 60 Processing helix chain 'g' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS g 80 " --> pdb=" O GLN g 76 " (cutoff:3.500A) Processing helix chain 'g' and resid 87 through 98 Processing helix chain 'g' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE g 109 " --> pdb=" O GLU g 105 " (cutoff:3.500A) Processing helix chain 'g' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU g 119 " --> pdb=" O HIS g 115 " (cutoff:3.500A) Processing helix chain 'h' and resid 34 through 47 removed outlier: 4.379A pdb=" N ARG h 40 " --> pdb=" O PRO h 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU h 41 " --> pdb=" O LEU h 37 " (cutoff:3.500A) Processing helix chain 'h' and resid 53 through 60 Processing helix chain 'h' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS h 80 " --> pdb=" O GLN h 76 " (cutoff:3.500A) Processing helix chain 'h' and resid 87 through 98 Processing helix chain 'h' and resid 104 through 113 removed outlier: 3.894A pdb=" N PHE h 109 " --> pdb=" O GLU h 105 " (cutoff:3.500A) Processing helix chain 'h' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU h 119 " --> pdb=" O HIS h 115 " (cutoff:3.500A) Processing helix chain 'i' and resid 34 through 47 removed outlier: 4.379A pdb=" N ARG i 40 " --> pdb=" O PRO i 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU i 41 " --> pdb=" O LEU i 37 " (cutoff:3.500A) Processing helix chain 'i' and resid 53 through 60 Processing helix chain 'i' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS i 80 " --> pdb=" O GLN i 76 " (cutoff:3.500A) Processing helix chain 'i' and resid 87 through 98 Processing helix chain 'i' and resid 104 through 113 removed outlier: 3.892A pdb=" N PHE i 109 " --> pdb=" O GLU i 105 " (cutoff:3.500A) Processing helix chain 'i' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU i 119 " --> pdb=" O HIS i 115 " (cutoff:3.500A) Processing helix chain 'j' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG j 40 " --> pdb=" O PRO j 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU j 41 " --> pdb=" O LEU j 37 " (cutoff:3.500A) Processing helix chain 'j' and resid 53 through 60 Processing helix chain 'j' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS j 80 " --> pdb=" O GLN j 76 " (cutoff:3.500A) Processing helix chain 'j' and resid 87 through 98 Processing helix chain 'j' and resid 104 through 113 removed outlier: 3.894A pdb=" N PHE j 109 " --> pdb=" O GLU j 105 " (cutoff:3.500A) Processing helix chain 'j' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU j 119 " --> pdb=" O HIS j 115 " (cutoff:3.500A) Processing helix chain 'k' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG k 40 " --> pdb=" O PRO k 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU k 41 " --> pdb=" O LEU k 37 " (cutoff:3.500A) Processing helix chain 'k' and resid 53 through 60 Processing helix chain 'k' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS k 80 " --> pdb=" O GLN k 76 " (cutoff:3.500A) Processing helix chain 'k' and resid 87 through 98 Processing helix chain 'k' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE k 109 " --> pdb=" O GLU k 105 " (cutoff:3.500A) Processing helix chain 'k' and resid 115 through 122 removed outlier: 4.165A pdb=" N LEU k 119 " --> pdb=" O HIS k 115 " (cutoff:3.500A) Processing helix chain 'l' and resid 34 through 47 removed outlier: 4.379A pdb=" N ARG l 40 " --> pdb=" O PRO l 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU l 41 " --> pdb=" O LEU l 37 " (cutoff:3.500A) Processing helix chain 'l' and resid 53 through 60 Processing helix chain 'l' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS l 80 " --> pdb=" O GLN l 76 " (cutoff:3.500A) Processing helix chain 'l' and resid 87 through 98 Processing helix chain 'l' and resid 104 through 113 removed outlier: 3.894A pdb=" N PHE l 109 " --> pdb=" O GLU l 105 " (cutoff:3.500A) Processing helix chain 'l' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU l 119 " --> pdb=" O HIS l 115 " (cutoff:3.500A) Processing helix chain 'm' and resid 34 through 47 removed outlier: 4.379A pdb=" N ARG m 40 " --> pdb=" O PRO m 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU m 41 " --> pdb=" O LEU m 37 " (cutoff:3.500A) Processing helix chain 'm' and resid 53 through 60 Processing helix chain 'm' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS m 80 " --> pdb=" O GLN m 76 " (cutoff:3.500A) Processing helix chain 'm' and resid 87 through 98 Processing helix chain 'm' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE m 109 " --> pdb=" O GLU m 105 " (cutoff:3.500A) Processing helix chain 'm' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU m 119 " --> pdb=" O HIS m 115 " (cutoff:3.500A) Processing helix chain 'n' and resid 34 through 47 removed outlier: 4.379A pdb=" N ARG n 40 " --> pdb=" O PRO n 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU n 41 " --> pdb=" O LEU n 37 " (cutoff:3.500A) Processing helix chain 'n' and resid 53 through 60 Processing helix chain 'n' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS n 80 " --> pdb=" O GLN n 76 " (cutoff:3.500A) Processing helix chain 'n' and resid 87 through 98 Processing helix chain 'n' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE n 109 " --> pdb=" O GLU n 105 " (cutoff:3.500A) Processing helix chain 'n' and resid 115 through 122 removed outlier: 4.165A pdb=" N LEU n 119 " --> pdb=" O HIS n 115 " (cutoff:3.500A) Processing helix chain 'o' and resid 34 through 47 removed outlier: 4.379A pdb=" N ARG o 40 " --> pdb=" O PRO o 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU o 41 " --> pdb=" O LEU o 37 " (cutoff:3.500A) Processing helix chain 'o' and resid 53 through 60 Processing helix chain 'o' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS o 80 " --> pdb=" O GLN o 76 " (cutoff:3.500A) Processing helix chain 'o' and resid 87 through 98 Processing helix chain 'o' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE o 109 " --> pdb=" O GLU o 105 " (cutoff:3.500A) Processing helix chain 'o' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU o 119 " --> pdb=" O HIS o 115 " (cutoff:3.500A) Processing helix chain 'p' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG p 40 " --> pdb=" O PRO p 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU p 41 " --> pdb=" O LEU p 37 " (cutoff:3.500A) Processing helix chain 'p' and resid 53 through 60 Processing helix chain 'p' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS p 80 " --> pdb=" O GLN p 76 " (cutoff:3.500A) Processing helix chain 'p' and resid 87 through 98 Processing helix chain 'p' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE p 109 " --> pdb=" O GLU p 105 " (cutoff:3.500A) Processing helix chain 'p' and resid 115 through 122 removed outlier: 4.163A pdb=" N LEU p 119 " --> pdb=" O HIS p 115 " (cutoff:3.500A) Processing helix chain 'q' and resid 34 through 47 removed outlier: 4.379A pdb=" N ARG q 40 " --> pdb=" O PRO q 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU q 41 " --> pdb=" O LEU q 37 " (cutoff:3.500A) Processing helix chain 'q' and resid 53 through 60 Processing helix chain 'q' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS q 80 " --> pdb=" O GLN q 76 " (cutoff:3.500A) Processing helix chain 'q' and resid 87 through 98 Processing helix chain 'q' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE q 109 " --> pdb=" O GLU q 105 " (cutoff:3.500A) Processing helix chain 'q' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU q 119 " --> pdb=" O HIS q 115 " (cutoff:3.500A) Processing helix chain 'r' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG r 40 " --> pdb=" O PRO r 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU r 41 " --> pdb=" O LEU r 37 " (cutoff:3.500A) Processing helix chain 'r' and resid 53 through 60 Processing helix chain 'r' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS r 80 " --> pdb=" O GLN r 76 " (cutoff:3.500A) Processing helix chain 'r' and resid 87 through 98 Processing helix chain 'r' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE r 109 " --> pdb=" O GLU r 105 " (cutoff:3.500A) Processing helix chain 'r' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU r 119 " --> pdb=" O HIS r 115 " (cutoff:3.500A) Processing helix chain 's' and resid 34 through 47 removed outlier: 4.377A pdb=" N ARG s 40 " --> pdb=" O PRO s 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU s 41 " --> pdb=" O LEU s 37 " (cutoff:3.500A) Processing helix chain 's' and resid 53 through 60 Processing helix chain 's' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS s 80 " --> pdb=" O GLN s 76 " (cutoff:3.500A) Processing helix chain 's' and resid 87 through 98 Processing helix chain 's' and resid 104 through 113 removed outlier: 3.894A pdb=" N PHE s 109 " --> pdb=" O GLU s 105 " (cutoff:3.500A) Processing helix chain 's' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU s 119 " --> pdb=" O HIS s 115 " (cutoff:3.500A) Processing helix chain 't' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG t 40 " --> pdb=" O PRO t 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU t 41 " --> pdb=" O LEU t 37 " (cutoff:3.500A) Processing helix chain 't' and resid 53 through 60 Processing helix chain 't' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS t 80 " --> pdb=" O GLN t 76 " (cutoff:3.500A) Processing helix chain 't' and resid 87 through 98 Processing helix chain 't' and resid 104 through 113 removed outlier: 3.894A pdb=" N PHE t 109 " --> pdb=" O GLU t 105 " (cutoff:3.500A) Processing helix chain 't' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU t 119 " --> pdb=" O HIS t 115 " (cutoff:3.500A) Processing helix chain 'u' and resid 34 through 47 removed outlier: 4.378A pdb=" N ARG u 40 " --> pdb=" O PRO u 36 " (cutoff:3.500A) removed outlier: 3.859A pdb=" N LEU u 41 " --> pdb=" O LEU u 37 " (cutoff:3.500A) Processing helix chain 'u' and resid 53 through 60 Processing helix chain 'u' and resid 71 through 80 removed outlier: 3.609A pdb=" N LYS u 80 " --> pdb=" O GLN u 76 " (cutoff:3.500A) Processing helix chain 'u' and resid 87 through 98 Processing helix chain 'u' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE u 109 " --> pdb=" O GLU u 105 " (cutoff:3.500A) Processing helix chain 'u' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU u 119 " --> pdb=" O HIS u 115 " (cutoff:3.500A) Processing helix chain 'v' and resid 34 through 47 removed outlier: 4.379A pdb=" N ARG v 40 " --> pdb=" O PRO v 36 " (cutoff:3.500A) removed outlier: 3.858A pdb=" N LEU v 41 " --> pdb=" O LEU v 37 " (cutoff:3.500A) Processing helix chain 'v' and resid 53 through 60 Processing helix chain 'v' and resid 71 through 80 removed outlier: 3.610A pdb=" N LYS v 80 " --> pdb=" O GLN v 76 " (cutoff:3.500A) Processing helix chain 'v' and resid 87 through 98 Processing helix chain 'v' and resid 104 through 113 removed outlier: 3.893A pdb=" N PHE v 109 " --> pdb=" O GLU v 105 " (cutoff:3.500A) Processing helix chain 'v' and resid 115 through 122 removed outlier: 4.164A pdb=" N LEU v 119 " --> pdb=" O HIS v 115 " (cutoff:3.500A) Processing helix chain 'A' and resid 12 through 24 removed outlier: 3.521A pdb=" N VAL A 16 " --> pdb=" O ASP A 12 " (cutoff:3.500A) Processing helix chain 'A' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS A 31 " --> pdb=" O TYR A 27 " (cutoff:3.500A) Processing helix chain 'A' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP A 39 " --> pdb=" O GLU A 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS A 40 " --> pdb=" O ARG A 36 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N LEU A 41 " --> pdb=" O HIS A 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG A 42 " --> pdb=" O PHE A 38 " (cutoff:3.500A) Processing helix chain 'A' and resid 44 through 46 No H-bonds generated for 'chain 'A' and resid 44 through 46' Processing helix chain 'A' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG A 58 " --> pdb=" O GLU A 54 " (cutoff:3.500A) Processing helix chain 'A' and resid 62 through 75 removed outlier: 4.045A pdb=" N GLU A 74 " --> pdb=" O ASP A 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN A 75 " --> pdb=" O TYR A 71 " (cutoff:3.500A) Processing helix chain 'A' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU A 82 " --> pdb=" O GLY A 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG A 88 " --> pdb=" O GLU A 84 " (cutoff:3.500A) Processing helix chain 'A' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN A 92 " --> pdb=" O ARG A 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN A 93 " --> pdb=" O GLU A 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE A 94 " --> pdb=" O LYS A 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN A 97 " --> pdb=" O ASN A 93 " (cutoff:3.500A) Processing helix chain 'B' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL B 16 " --> pdb=" O ASP B 12 " (cutoff:3.500A) Processing helix chain 'B' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS B 31 " --> pdb=" O TYR B 27 " (cutoff:3.500A) Processing helix chain 'B' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP B 39 " --> pdb=" O GLU B 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS B 40 " --> pdb=" O ARG B 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU B 41 " --> pdb=" O HIS B 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG B 42 " --> pdb=" O PHE B 38 " (cutoff:3.500A) Processing helix chain 'B' and resid 44 through 46 No H-bonds generated for 'chain 'B' and resid 44 through 46' Processing helix chain 'B' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG B 58 " --> pdb=" O GLU B 54 " (cutoff:3.500A) Processing helix chain 'B' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU B 74 " --> pdb=" O ASP B 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN B 75 " --> pdb=" O TYR B 71 " (cutoff:3.500A) Processing helix chain 'B' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU B 82 " --> pdb=" O GLY B 78 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG B 88 " --> pdb=" O GLU B 84 " (cutoff:3.500A) Processing helix chain 'B' and resid 88 through 115 removed outlier: 3.728A pdb=" N GLN B 92 " --> pdb=" O ARG B 88 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN B 93 " --> pdb=" O GLU B 89 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N PHE B 94 " --> pdb=" O LYS B 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN B 97 " --> pdb=" O ASN B 93 " (cutoff:3.500A) Processing helix chain 'C' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL C 16 " --> pdb=" O ASP C 12 " (cutoff:3.500A) Processing helix chain 'C' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS C 31 " --> pdb=" O TYR C 27 " (cutoff:3.500A) Processing helix chain 'C' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP C 39 " --> pdb=" O GLU C 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS C 40 " --> pdb=" O ARG C 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU C 41 " --> pdb=" O HIS C 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG C 42 " --> pdb=" O PHE C 38 " (cutoff:3.500A) Processing helix chain 'C' and resid 44 through 46 No H-bonds generated for 'chain 'C' and resid 44 through 46' Processing helix chain 'C' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG C 58 " --> pdb=" O GLU C 54 " (cutoff:3.500A) Processing helix chain 'C' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU C 74 " --> pdb=" O ASP C 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN C 75 " --> pdb=" O TYR C 71 " (cutoff:3.500A) Processing helix chain 'C' and resid 78 through 88 removed outlier: 4.077A pdb=" N LEU C 82 " --> pdb=" O GLY C 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG C 88 " --> pdb=" O GLU C 84 " (cutoff:3.500A) Processing helix chain 'C' and resid 88 through 115 removed outlier: 3.726A pdb=" N GLN C 92 " --> pdb=" O ARG C 88 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN C 93 " --> pdb=" O GLU C 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE C 94 " --> pdb=" O LYS C 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN C 97 " --> pdb=" O ASN C 93 " (cutoff:3.500A) Processing helix chain 'D' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL D 16 " --> pdb=" O ASP D 12 " (cutoff:3.500A) Processing helix chain 'D' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS D 31 " --> pdb=" O TYR D 27 " (cutoff:3.500A) Processing helix chain 'D' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP D 39 " --> pdb=" O GLU D 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS D 40 " --> pdb=" O ARG D 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU D 41 " --> pdb=" O HIS D 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG D 42 " --> pdb=" O PHE D 38 " (cutoff:3.500A) Processing helix chain 'D' and resid 44 through 46 No H-bonds generated for 'chain 'D' and resid 44 through 46' Processing helix chain 'D' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG D 58 " --> pdb=" O GLU D 54 " (cutoff:3.500A) Processing helix chain 'D' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU D 74 " --> pdb=" O ASP D 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN D 75 " --> pdb=" O TYR D 71 " (cutoff:3.500A) Processing helix chain 'D' and resid 78 through 88 removed outlier: 4.077A pdb=" N LEU D 82 " --> pdb=" O GLY D 78 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ARG D 88 " --> pdb=" O GLU D 84 " (cutoff:3.500A) Processing helix chain 'D' and resid 88 through 115 removed outlier: 3.728A pdb=" N GLN D 92 " --> pdb=" O ARG D 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN D 93 " --> pdb=" O GLU D 89 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N PHE D 94 " --> pdb=" O LYS D 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN D 97 " --> pdb=" O ASN D 93 " (cutoff:3.500A) Processing helix chain 'E' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL E 16 " --> pdb=" O ASP E 12 " (cutoff:3.500A) Processing helix chain 'E' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS E 31 " --> pdb=" O TYR E 27 " (cutoff:3.500A) Processing helix chain 'E' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP E 39 " --> pdb=" O GLU E 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS E 40 " --> pdb=" O ARG E 36 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N LEU E 41 " --> pdb=" O HIS E 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG E 42 " --> pdb=" O PHE E 38 " (cutoff:3.500A) Processing helix chain 'E' and resid 44 through 46 No H-bonds generated for 'chain 'E' and resid 44 through 46' Processing helix chain 'E' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG E 58 " --> pdb=" O GLU E 54 " (cutoff:3.500A) Processing helix chain 'E' and resid 62 through 75 removed outlier: 4.043A pdb=" N GLU E 74 " --> pdb=" O ASP E 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN E 75 " --> pdb=" O TYR E 71 " (cutoff:3.500A) Processing helix chain 'E' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU E 82 " --> pdb=" O GLY E 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG E 88 " --> pdb=" O GLU E 84 " (cutoff:3.500A) Processing helix chain 'E' and resid 88 through 115 removed outlier: 3.728A pdb=" N GLN E 92 " --> pdb=" O ARG E 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN E 93 " --> pdb=" O GLU E 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE E 94 " --> pdb=" O LYS E 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN E 97 " --> pdb=" O ASN E 93 " (cutoff:3.500A) Processing helix chain 'F' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL F 16 " --> pdb=" O ASP F 12 " (cutoff:3.500A) Processing helix chain 'F' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS F 31 " --> pdb=" O TYR F 27 " (cutoff:3.500A) Processing helix chain 'F' and resid 34 through 43 removed outlier: 3.712A pdb=" N ASP F 39 " --> pdb=" O GLU F 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS F 40 " --> pdb=" O ARG F 36 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N LEU F 41 " --> pdb=" O HIS F 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG F 42 " --> pdb=" O PHE F 38 " (cutoff:3.500A) Processing helix chain 'F' and resid 44 through 46 No H-bonds generated for 'chain 'F' and resid 44 through 46' Processing helix chain 'F' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG F 58 " --> pdb=" O GLU F 54 " (cutoff:3.500A) Processing helix chain 'F' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU F 74 " --> pdb=" O ASP F 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN F 75 " --> pdb=" O TYR F 71 " (cutoff:3.500A) Processing helix chain 'F' and resid 78 through 88 removed outlier: 4.077A pdb=" N LEU F 82 " --> pdb=" O GLY F 78 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG F 88 " --> pdb=" O GLU F 84 " (cutoff:3.500A) Processing helix chain 'F' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN F 92 " --> pdb=" O ARG F 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN F 93 " --> pdb=" O GLU F 89 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N PHE F 94 " --> pdb=" O LYS F 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN F 97 " --> pdb=" O ASN F 93 " (cutoff:3.500A) Processing helix chain 'G' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL G 16 " --> pdb=" O ASP G 12 " (cutoff:3.500A) Processing helix chain 'G' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS G 31 " --> pdb=" O TYR G 27 " (cutoff:3.500A) Processing helix chain 'G' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP G 39 " --> pdb=" O GLU G 35 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N HIS G 40 " --> pdb=" O ARG G 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU G 41 " --> pdb=" O HIS G 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG G 42 " --> pdb=" O PHE G 38 " (cutoff:3.500A) Processing helix chain 'G' and resid 44 through 46 No H-bonds generated for 'chain 'G' and resid 44 through 46' Processing helix chain 'G' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG G 58 " --> pdb=" O GLU G 54 " (cutoff:3.500A) Processing helix chain 'G' and resid 62 through 75 removed outlier: 4.045A pdb=" N GLU G 74 " --> pdb=" O ASP G 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN G 75 " --> pdb=" O TYR G 71 " (cutoff:3.500A) Processing helix chain 'G' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU G 82 " --> pdb=" O GLY G 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG G 88 " --> pdb=" O GLU G 84 " (cutoff:3.500A) Processing helix chain 'G' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN G 92 " --> pdb=" O ARG G 88 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN G 93 " --> pdb=" O GLU G 89 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N PHE G 94 " --> pdb=" O LYS G 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN G 97 " --> pdb=" O ASN G 93 " (cutoff:3.500A) Processing helix chain 'H' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL H 16 " --> pdb=" O ASP H 12 " (cutoff:3.500A) Processing helix chain 'H' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS H 31 " --> pdb=" O TYR H 27 " (cutoff:3.500A) Processing helix chain 'H' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP H 39 " --> pdb=" O GLU H 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS H 40 " --> pdb=" O ARG H 36 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N LEU H 41 " --> pdb=" O HIS H 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG H 42 " --> pdb=" O PHE H 38 " (cutoff:3.500A) Processing helix chain 'H' and resid 44 through 46 No H-bonds generated for 'chain 'H' and resid 44 through 46' Processing helix chain 'H' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG H 58 " --> pdb=" O GLU H 54 " (cutoff:3.500A) Processing helix chain 'H' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU H 74 " --> pdb=" O ASP H 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN H 75 " --> pdb=" O TYR H 71 " (cutoff:3.500A) Processing helix chain 'H' and resid 78 through 88 removed outlier: 4.077A pdb=" N LEU H 82 " --> pdb=" O GLY H 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG H 88 " --> pdb=" O GLU H 84 " (cutoff:3.500A) Processing helix chain 'H' and resid 88 through 115 removed outlier: 3.728A pdb=" N GLN H 92 " --> pdb=" O ARG H 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN H 93 " --> pdb=" O GLU H 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE H 94 " --> pdb=" O LYS H 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN H 97 " --> pdb=" O ASN H 93 " (cutoff:3.500A) Processing helix chain 'I' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL I 16 " --> pdb=" O ASP I 12 " (cutoff:3.500A) Processing helix chain 'I' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS I 31 " --> pdb=" O TYR I 27 " (cutoff:3.500A) Processing helix chain 'I' and resid 34 through 43 removed outlier: 3.712A pdb=" N ASP I 39 " --> pdb=" O GLU I 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS I 40 " --> pdb=" O ARG I 36 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N LEU I 41 " --> pdb=" O HIS I 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG I 42 " --> pdb=" O PHE I 38 " (cutoff:3.500A) Processing helix chain 'I' and resid 44 through 46 No H-bonds generated for 'chain 'I' and resid 44 through 46' Processing helix chain 'I' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG I 58 " --> pdb=" O GLU I 54 " (cutoff:3.500A) Processing helix chain 'I' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU I 74 " --> pdb=" O ASP I 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN I 75 " --> pdb=" O TYR I 71 " (cutoff:3.500A) Processing helix chain 'I' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU I 82 " --> pdb=" O GLY I 78 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG I 88 " --> pdb=" O GLU I 84 " (cutoff:3.500A) Processing helix chain 'I' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN I 92 " --> pdb=" O ARG I 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN I 93 " --> pdb=" O GLU I 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE I 94 " --> pdb=" O LYS I 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN I 97 " --> pdb=" O ASN I 93 " (cutoff:3.500A) Processing helix chain 'J' and resid 12 through 24 removed outlier: 3.521A pdb=" N VAL J 16 " --> pdb=" O ASP J 12 " (cutoff:3.500A) Processing helix chain 'J' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS J 31 " --> pdb=" O TYR J 27 " (cutoff:3.500A) Processing helix chain 'J' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP J 39 " --> pdb=" O GLU J 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS J 40 " --> pdb=" O ARG J 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU J 41 " --> pdb=" O HIS J 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG J 42 " --> pdb=" O PHE J 38 " (cutoff:3.500A) Processing helix chain 'J' and resid 44 through 46 No H-bonds generated for 'chain 'J' and resid 44 through 46' Processing helix chain 'J' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG J 58 " --> pdb=" O GLU J 54 " (cutoff:3.500A) Processing helix chain 'J' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU J 74 " --> pdb=" O ASP J 70 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N ASN J 75 " --> pdb=" O TYR J 71 " (cutoff:3.500A) Processing helix chain 'J' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU J 82 " --> pdb=" O GLY J 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG J 88 " --> pdb=" O GLU J 84 " (cutoff:3.500A) Processing helix chain 'J' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN J 92 " --> pdb=" O ARG J 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN J 93 " --> pdb=" O GLU J 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE J 94 " --> pdb=" O LYS J 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN J 97 " --> pdb=" O ASN J 93 " (cutoff:3.500A) Processing helix chain 'K' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL K 16 " --> pdb=" O ASP K 12 " (cutoff:3.500A) Processing helix chain 'K' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS K 31 " --> pdb=" O TYR K 27 " (cutoff:3.500A) Processing helix chain 'K' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP K 39 " --> pdb=" O GLU K 35 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N HIS K 40 " --> pdb=" O ARG K 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU K 41 " --> pdb=" O HIS K 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG K 42 " --> pdb=" O PHE K 38 " (cutoff:3.500A) Processing helix chain 'K' and resid 44 through 46 No H-bonds generated for 'chain 'K' and resid 44 through 46' Processing helix chain 'K' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG K 58 " --> pdb=" O GLU K 54 " (cutoff:3.500A) Processing helix chain 'K' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU K 74 " --> pdb=" O ASP K 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN K 75 " --> pdb=" O TYR K 71 " (cutoff:3.500A) Processing helix chain 'K' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU K 82 " --> pdb=" O GLY K 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG K 88 " --> pdb=" O GLU K 84 " (cutoff:3.500A) Processing helix chain 'K' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN K 92 " --> pdb=" O ARG K 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN K 93 " --> pdb=" O GLU K 89 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N PHE K 94 " --> pdb=" O LYS K 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN K 97 " --> pdb=" O ASN K 93 " (cutoff:3.500A) Processing helix chain 'L' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL L 16 " --> pdb=" O ASP L 12 " (cutoff:3.500A) Processing helix chain 'L' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS L 31 " --> pdb=" O TYR L 27 " (cutoff:3.500A) Processing helix chain 'L' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP L 39 " --> pdb=" O GLU L 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS L 40 " --> pdb=" O ARG L 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU L 41 " --> pdb=" O HIS L 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG L 42 " --> pdb=" O PHE L 38 " (cutoff:3.500A) Processing helix chain 'L' and resid 44 through 46 No H-bonds generated for 'chain 'L' and resid 44 through 46' Processing helix chain 'L' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG L 58 " --> pdb=" O GLU L 54 " (cutoff:3.500A) Processing helix chain 'L' and resid 62 through 75 removed outlier: 4.045A pdb=" N GLU L 74 " --> pdb=" O ASP L 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN L 75 " --> pdb=" O TYR L 71 " (cutoff:3.500A) Processing helix chain 'L' and resid 78 through 88 removed outlier: 4.077A pdb=" N LEU L 82 " --> pdb=" O GLY L 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG L 88 " --> pdb=" O GLU L 84 " (cutoff:3.500A) Processing helix chain 'L' and resid 88 through 115 removed outlier: 3.728A pdb=" N GLN L 92 " --> pdb=" O ARG L 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN L 93 " --> pdb=" O GLU L 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE L 94 " --> pdb=" O LYS L 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN L 97 " --> pdb=" O ASN L 93 " (cutoff:3.500A) Processing helix chain 'M' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL M 16 " --> pdb=" O ASP M 12 " (cutoff:3.500A) Processing helix chain 'M' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS M 31 " --> pdb=" O TYR M 27 " (cutoff:3.500A) Processing helix chain 'M' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP M 39 " --> pdb=" O GLU M 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS M 40 " --> pdb=" O ARG M 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU M 41 " --> pdb=" O HIS M 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG M 42 " --> pdb=" O PHE M 38 " (cutoff:3.500A) Processing helix chain 'M' and resid 44 through 46 No H-bonds generated for 'chain 'M' and resid 44 through 46' Processing helix chain 'M' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG M 58 " --> pdb=" O GLU M 54 " (cutoff:3.500A) Processing helix chain 'M' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU M 74 " --> pdb=" O ASP M 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN M 75 " --> pdb=" O TYR M 71 " (cutoff:3.500A) Processing helix chain 'M' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU M 82 " --> pdb=" O GLY M 78 " (cutoff:3.500A) removed outlier: 3.519A pdb=" N ARG M 88 " --> pdb=" O GLU M 84 " (cutoff:3.500A) Processing helix chain 'M' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN M 92 " --> pdb=" O ARG M 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN M 93 " --> pdb=" O GLU M 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE M 94 " --> pdb=" O LYS M 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN M 97 " --> pdb=" O ASN M 93 " (cutoff:3.500A) Processing helix chain 'N' and resid 12 through 24 removed outlier: 3.521A pdb=" N VAL N 16 " --> pdb=" O ASP N 12 " (cutoff:3.500A) Processing helix chain 'N' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS N 31 " --> pdb=" O TYR N 27 " (cutoff:3.500A) Processing helix chain 'N' and resid 34 through 43 removed outlier: 3.712A pdb=" N ASP N 39 " --> pdb=" O GLU N 35 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N HIS N 40 " --> pdb=" O ARG N 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU N 41 " --> pdb=" O HIS N 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG N 42 " --> pdb=" O PHE N 38 " (cutoff:3.500A) Processing helix chain 'N' and resid 44 through 46 No H-bonds generated for 'chain 'N' and resid 44 through 46' Processing helix chain 'N' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG N 58 " --> pdb=" O GLU N 54 " (cutoff:3.500A) Processing helix chain 'N' and resid 62 through 75 removed outlier: 4.045A pdb=" N GLU N 74 " --> pdb=" O ASP N 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN N 75 " --> pdb=" O TYR N 71 " (cutoff:3.500A) Processing helix chain 'N' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU N 82 " --> pdb=" O GLY N 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG N 88 " --> pdb=" O GLU N 84 " (cutoff:3.500A) Processing helix chain 'N' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN N 92 " --> pdb=" O ARG N 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN N 93 " --> pdb=" O GLU N 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE N 94 " --> pdb=" O LYS N 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN N 97 " --> pdb=" O ASN N 93 " (cutoff:3.500A) Processing helix chain 'O' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL O 16 " --> pdb=" O ASP O 12 " (cutoff:3.500A) Processing helix chain 'O' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS O 31 " --> pdb=" O TYR O 27 " (cutoff:3.500A) Processing helix chain 'O' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP O 39 " --> pdb=" O GLU O 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS O 40 " --> pdb=" O ARG O 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU O 41 " --> pdb=" O HIS O 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG O 42 " --> pdb=" O PHE O 38 " (cutoff:3.500A) Processing helix chain 'O' and resid 44 through 46 No H-bonds generated for 'chain 'O' and resid 44 through 46' Processing helix chain 'O' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG O 58 " --> pdb=" O GLU O 54 " (cutoff:3.500A) Processing helix chain 'O' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU O 74 " --> pdb=" O ASP O 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN O 75 " --> pdb=" O TYR O 71 " (cutoff:3.500A) Processing helix chain 'O' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU O 82 " --> pdb=" O GLY O 78 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG O 88 " --> pdb=" O GLU O 84 " (cutoff:3.500A) Processing helix chain 'O' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN O 92 " --> pdb=" O ARG O 88 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN O 93 " --> pdb=" O GLU O 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE O 94 " --> pdb=" O LYS O 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN O 97 " --> pdb=" O ASN O 93 " (cutoff:3.500A) Processing helix chain 'P' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL P 16 " --> pdb=" O ASP P 12 " (cutoff:3.500A) Processing helix chain 'P' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS P 31 " --> pdb=" O TYR P 27 " (cutoff:3.500A) Processing helix chain 'P' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP P 39 " --> pdb=" O GLU P 35 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N HIS P 40 " --> pdb=" O ARG P 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU P 41 " --> pdb=" O HIS P 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG P 42 " --> pdb=" O PHE P 38 " (cutoff:3.500A) Processing helix chain 'P' and resid 44 through 46 No H-bonds generated for 'chain 'P' and resid 44 through 46' Processing helix chain 'P' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG P 58 " --> pdb=" O GLU P 54 " (cutoff:3.500A) Processing helix chain 'P' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU P 74 " --> pdb=" O ASP P 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN P 75 " --> pdb=" O TYR P 71 " (cutoff:3.500A) Processing helix chain 'P' and resid 78 through 88 removed outlier: 4.077A pdb=" N LEU P 82 " --> pdb=" O GLY P 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG P 88 " --> pdb=" O GLU P 84 " (cutoff:3.500A) Processing helix chain 'P' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN P 92 " --> pdb=" O ARG P 88 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN P 93 " --> pdb=" O GLU P 89 " (cutoff:3.500A) removed outlier: 5.553A pdb=" N PHE P 94 " --> pdb=" O LYS P 90 " (cutoff:3.500A) removed outlier: 3.941A pdb=" N GLN P 97 " --> pdb=" O ASN P 93 " (cutoff:3.500A) Processing helix chain 'Q' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL Q 16 " --> pdb=" O ASP Q 12 " (cutoff:3.500A) Processing helix chain 'Q' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS Q 31 " --> pdb=" O TYR Q 27 " (cutoff:3.500A) Processing helix chain 'Q' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP Q 39 " --> pdb=" O GLU Q 35 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N HIS Q 40 " --> pdb=" O ARG Q 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU Q 41 " --> pdb=" O HIS Q 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG Q 42 " --> pdb=" O PHE Q 38 " (cutoff:3.500A) Processing helix chain 'Q' and resid 44 through 46 No H-bonds generated for 'chain 'Q' and resid 44 through 46' Processing helix chain 'Q' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG Q 58 " --> pdb=" O GLU Q 54 " (cutoff:3.500A) Processing helix chain 'Q' and resid 62 through 75 removed outlier: 4.045A pdb=" N GLU Q 74 " --> pdb=" O ASP Q 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN Q 75 " --> pdb=" O TYR Q 71 " (cutoff:3.500A) Processing helix chain 'Q' and resid 78 through 88 removed outlier: 4.077A pdb=" N LEU Q 82 " --> pdb=" O GLY Q 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG Q 88 " --> pdb=" O GLU Q 84 " (cutoff:3.500A) Processing helix chain 'Q' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN Q 92 " --> pdb=" O ARG Q 88 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN Q 93 " --> pdb=" O GLU Q 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE Q 94 " --> pdb=" O LYS Q 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN Q 97 " --> pdb=" O ASN Q 93 " (cutoff:3.500A) Processing helix chain 'R' and resid 12 through 24 removed outlier: 3.521A pdb=" N VAL R 16 " --> pdb=" O ASP R 12 " (cutoff:3.500A) Processing helix chain 'R' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS R 31 " --> pdb=" O TYR R 27 " (cutoff:3.500A) Processing helix chain 'R' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP R 39 " --> pdb=" O GLU R 35 " (cutoff:3.500A) removed outlier: 4.281A pdb=" N HIS R 40 " --> pdb=" O ARG R 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU R 41 " --> pdb=" O HIS R 37 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ARG R 42 " --> pdb=" O PHE R 38 " (cutoff:3.500A) Processing helix chain 'R' and resid 44 through 46 No H-bonds generated for 'chain 'R' and resid 44 through 46' Processing helix chain 'R' and resid 48 through 58 removed outlier: 4.376A pdb=" N ARG R 58 " --> pdb=" O GLU R 54 " (cutoff:3.500A) Processing helix chain 'R' and resid 62 through 75 removed outlier: 4.045A pdb=" N GLU R 74 " --> pdb=" O ASP R 70 " (cutoff:3.500A) removed outlier: 3.962A pdb=" N ASN R 75 " --> pdb=" O TYR R 71 " (cutoff:3.500A) Processing helix chain 'R' and resid 78 through 88 removed outlier: 4.077A pdb=" N LEU R 82 " --> pdb=" O GLY R 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG R 88 " --> pdb=" O GLU R 84 " (cutoff:3.500A) Processing helix chain 'R' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN R 92 " --> pdb=" O ARG R 88 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN R 93 " --> pdb=" O GLU R 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE R 94 " --> pdb=" O LYS R 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN R 97 " --> pdb=" O ASN R 93 " (cutoff:3.500A) Processing helix chain 'S' and resid 12 through 24 removed outlier: 3.519A pdb=" N VAL S 16 " --> pdb=" O ASP S 12 " (cutoff:3.500A) Processing helix chain 'S' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS S 31 " --> pdb=" O TYR S 27 " (cutoff:3.500A) Processing helix chain 'S' and resid 34 through 43 removed outlier: 3.712A pdb=" N ASP S 39 " --> pdb=" O GLU S 35 " (cutoff:3.500A) removed outlier: 4.279A pdb=" N HIS S 40 " --> pdb=" O ARG S 36 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N LEU S 41 " --> pdb=" O HIS S 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG S 42 " --> pdb=" O PHE S 38 " (cutoff:3.500A) Processing helix chain 'S' and resid 44 through 46 No H-bonds generated for 'chain 'S' and resid 44 through 46' Processing helix chain 'S' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG S 58 " --> pdb=" O GLU S 54 " (cutoff:3.500A) Processing helix chain 'S' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU S 74 " --> pdb=" O ASP S 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN S 75 " --> pdb=" O TYR S 71 " (cutoff:3.500A) Processing helix chain 'S' and resid 78 through 88 removed outlier: 4.077A pdb=" N LEU S 82 " --> pdb=" O GLY S 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG S 88 " --> pdb=" O GLU S 84 " (cutoff:3.500A) Processing helix chain 'S' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN S 92 " --> pdb=" O ARG S 88 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN S 93 " --> pdb=" O GLU S 89 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N PHE S 94 " --> pdb=" O LYS S 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN S 97 " --> pdb=" O ASN S 93 " (cutoff:3.500A) Processing helix chain 'T' and resid 12 through 24 removed outlier: 3.521A pdb=" N VAL T 16 " --> pdb=" O ASP T 12 " (cutoff:3.500A) Processing helix chain 'T' and resid 27 through 32 removed outlier: 4.540A pdb=" N LYS T 31 " --> pdb=" O TYR T 27 " (cutoff:3.500A) Processing helix chain 'T' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP T 39 " --> pdb=" O GLU T 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS T 40 " --> pdb=" O ARG T 36 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N LEU T 41 " --> pdb=" O HIS T 37 " (cutoff:3.500A) removed outlier: 3.884A pdb=" N ARG T 42 " --> pdb=" O PHE T 38 " (cutoff:3.500A) Processing helix chain 'T' and resid 44 through 46 No H-bonds generated for 'chain 'T' and resid 44 through 46' Processing helix chain 'T' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG T 58 " --> pdb=" O GLU T 54 " (cutoff:3.500A) Processing helix chain 'T' and resid 62 through 75 removed outlier: 4.044A pdb=" N GLU T 74 " --> pdb=" O ASP T 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN T 75 " --> pdb=" O TYR T 71 " (cutoff:3.500A) Processing helix chain 'T' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU T 82 " --> pdb=" O GLY T 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG T 88 " --> pdb=" O GLU T 84 " (cutoff:3.500A) Processing helix chain 'T' and resid 88 through 115 removed outlier: 3.728A pdb=" N GLN T 92 " --> pdb=" O ARG T 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN T 93 " --> pdb=" O GLU T 89 " (cutoff:3.500A) removed outlier: 5.551A pdb=" N PHE T 94 " --> pdb=" O LYS T 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN T 97 " --> pdb=" O ASN T 93 " (cutoff:3.500A) Processing helix chain 'U' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL U 16 " --> pdb=" O ASP U 12 " (cutoff:3.500A) Processing helix chain 'U' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS U 31 " --> pdb=" O TYR U 27 " (cutoff:3.500A) Processing helix chain 'U' and resid 34 through 43 removed outlier: 3.711A pdb=" N ASP U 39 " --> pdb=" O GLU U 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS U 40 " --> pdb=" O ARG U 36 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N LEU U 41 " --> pdb=" O HIS U 37 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ARG U 42 " --> pdb=" O PHE U 38 " (cutoff:3.500A) Processing helix chain 'U' and resid 44 through 46 No H-bonds generated for 'chain 'U' and resid 44 through 46' Processing helix chain 'U' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG U 58 " --> pdb=" O GLU U 54 " (cutoff:3.500A) Processing helix chain 'U' and resid 62 through 75 removed outlier: 4.045A pdb=" N GLU U 74 " --> pdb=" O ASP U 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN U 75 " --> pdb=" O TYR U 71 " (cutoff:3.500A) Processing helix chain 'U' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU U 82 " --> pdb=" O GLY U 78 " (cutoff:3.500A) removed outlier: 3.517A pdb=" N ARG U 88 " --> pdb=" O GLU U 84 " (cutoff:3.500A) Processing helix chain 'U' and resid 88 through 115 removed outlier: 3.728A pdb=" N GLN U 92 " --> pdb=" O ARG U 88 " (cutoff:3.500A) removed outlier: 3.895A pdb=" N ASN U 93 " --> pdb=" O GLU U 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE U 94 " --> pdb=" O LYS U 90 " (cutoff:3.500A) removed outlier: 3.942A pdb=" N GLN U 97 " --> pdb=" O ASN U 93 " (cutoff:3.500A) Processing helix chain 'V' and resid 12 through 24 removed outlier: 3.520A pdb=" N VAL V 16 " --> pdb=" O ASP V 12 " (cutoff:3.500A) Processing helix chain 'V' and resid 27 through 32 removed outlier: 4.539A pdb=" N LYS V 31 " --> pdb=" O TYR V 27 " (cutoff:3.500A) Processing helix chain 'V' and resid 34 through 43 removed outlier: 3.712A pdb=" N ASP V 39 " --> pdb=" O GLU V 35 " (cutoff:3.500A) removed outlier: 4.280A pdb=" N HIS V 40 " --> pdb=" O ARG V 36 " (cutoff:3.500A) removed outlier: 5.197A pdb=" N LEU V 41 " --> pdb=" O HIS V 37 " (cutoff:3.500A) removed outlier: 3.883A pdb=" N ARG V 42 " --> pdb=" O PHE V 38 " (cutoff:3.500A) Processing helix chain 'V' and resid 44 through 46 No H-bonds generated for 'chain 'V' and resid 44 through 46' Processing helix chain 'V' and resid 48 through 58 removed outlier: 4.377A pdb=" N ARG V 58 " --> pdb=" O GLU V 54 " (cutoff:3.500A) Processing helix chain 'V' and resid 62 through 75 removed outlier: 4.045A pdb=" N GLU V 74 " --> pdb=" O ASP V 70 " (cutoff:3.500A) removed outlier: 3.961A pdb=" N ASN V 75 " --> pdb=" O TYR V 71 " (cutoff:3.500A) Processing helix chain 'V' and resid 78 through 88 removed outlier: 4.078A pdb=" N LEU V 82 " --> pdb=" O GLY V 78 " (cutoff:3.500A) removed outlier: 3.518A pdb=" N ARG V 88 " --> pdb=" O GLU V 84 " (cutoff:3.500A) Processing helix chain 'V' and resid 88 through 115 removed outlier: 3.727A pdb=" N GLN V 92 " --> pdb=" O ARG V 88 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N ASN V 93 " --> pdb=" O GLU V 89 " (cutoff:3.500A) removed outlier: 5.552A pdb=" N PHE V 94 " --> pdb=" O LYS V 90 " (cutoff:3.500A) removed outlier: 3.943A pdb=" N GLN V 97 " --> pdb=" O ASN V 93 " (cutoff:3.500A) 1826 hydrogen bonds defined for protein. 5478 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: 5.61 Time building geometry restraints manager: 3.76 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 11858 1.34 - 1.46: 5928 1.46 - 1.58: 16798 1.58 - 1.70: 0 1.70 - 1.81: 220 Bond restraints: 34804 Sorted by residual: bond pdb=" CA ILE S 32 " pdb=" C ILE S 32 " ideal model delta sigma weight residual 1.530 1.514 0.016 1.12e-02 7.97e+03 2.08e+00 bond pdb=" CA ILE O 32 " pdb=" C ILE O 32 " ideal model delta sigma weight residual 1.530 1.514 0.016 1.12e-02 7.97e+03 2.07e+00 bond pdb=" CA ILE T 32 " pdb=" C ILE T 32 " ideal model delta sigma weight residual 1.530 1.514 0.016 1.12e-02 7.97e+03 2.04e+00 bond pdb=" CA ILE H 32 " pdb=" C ILE H 32 " ideal model delta sigma weight residual 1.530 1.514 0.016 1.12e-02 7.97e+03 2.00e+00 bond pdb=" CA ILE P 32 " pdb=" C ILE P 32 " ideal model delta sigma weight residual 1.530 1.514 0.016 1.12e-02 7.97e+03 2.00e+00 ... (remaining 34799 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.41: 44095 1.41 - 2.83: 1952 2.83 - 4.24: 351 4.24 - 5.66: 176 5.66 - 7.07: 44 Bond angle restraints: 46618 Sorted by residual: angle pdb=" N ILE C 32 " pdb=" CA ILE C 32 " pdb=" C ILE C 32 " ideal model delta sigma weight residual 111.91 106.27 5.64 8.90e-01 1.26e+00 4.02e+01 angle pdb=" N ILE L 32 " pdb=" CA ILE L 32 " pdb=" C ILE L 32 " ideal model delta sigma weight residual 111.91 106.27 5.64 8.90e-01 1.26e+00 4.02e+01 angle pdb=" N ILE V 32 " pdb=" CA ILE V 32 " pdb=" C ILE V 32 " ideal model delta sigma weight residual 111.91 106.29 5.62 8.90e-01 1.26e+00 3.99e+01 angle pdb=" N ILE D 32 " pdb=" CA ILE D 32 " pdb=" C ILE D 32 " ideal model delta sigma weight residual 111.91 106.29 5.62 8.90e-01 1.26e+00 3.99e+01 angle pdb=" N ILE I 32 " pdb=" CA ILE I 32 " pdb=" C ILE I 32 " ideal model delta sigma weight residual 111.91 106.29 5.62 8.90e-01 1.26e+00 3.99e+01 ... (remaining 46613 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.91: 18963 16.91 - 33.83: 2597 33.83 - 50.74: 506 50.74 - 67.65: 88 67.65 - 84.56: 110 Dihedral angle restraints: 22264 sinusoidal: 9834 harmonic: 12430 Sorted by residual: dihedral pdb=" CA VAL M 26 " pdb=" C VAL M 26 " pdb=" N TYR M 27 " pdb=" CA TYR M 27 " ideal model delta harmonic sigma weight residual 180.00 154.90 25.10 0 5.00e+00 4.00e-02 2.52e+01 dihedral pdb=" CA VAL S 26 " pdb=" C VAL S 26 " pdb=" N TYR S 27 " pdb=" CA TYR S 27 " ideal model delta harmonic sigma weight residual 180.00 154.91 25.09 0 5.00e+00 4.00e-02 2.52e+01 dihedral pdb=" CA VAL A 26 " pdb=" C VAL A 26 " pdb=" N TYR A 27 " pdb=" CA TYR A 27 " ideal model delta harmonic sigma weight residual 180.00 154.92 25.08 0 5.00e+00 4.00e-02 2.52e+01 ... (remaining 22261 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.047: 4153 0.047 - 0.094: 1112 0.094 - 0.141: 191 0.141 - 0.187: 0 0.187 - 0.234: 22 Chirality restraints: 5478 Sorted by residual: chirality pdb=" CB ILE M 99 " pdb=" CA ILE M 99 " pdb=" CG1 ILE M 99 " pdb=" CG2 ILE M 99 " both_signs ideal model delta sigma weight residual False 2.64 2.41 0.23 2.00e-01 2.50e+01 1.37e+00 chirality pdb=" CB ILE S 99 " pdb=" CA ILE S 99 " pdb=" CG1 ILE S 99 " pdb=" CG2 ILE S 99 " both_signs ideal model delta sigma weight residual False 2.64 2.41 0.23 2.00e-01 2.50e+01 1.37e+00 chirality pdb=" CB ILE B 99 " pdb=" CA ILE B 99 " pdb=" CG1 ILE B 99 " pdb=" CG2 ILE B 99 " both_signs ideal model delta sigma weight residual False 2.64 2.41 0.23 2.00e-01 2.50e+01 1.37e+00 ... (remaining 5475 not shown) Planarity restraints: 5962 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA GLU H 102 " -0.009 2.00e-02 2.50e+03 1.71e-02 2.92e+00 pdb=" C GLU H 102 " 0.030 2.00e-02 2.50e+03 pdb=" O GLU H 102 " -0.011 2.00e-02 2.50e+03 pdb=" N VAL H 103 " -0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLU J 102 " 0.009 2.00e-02 2.50e+03 1.70e-02 2.89e+00 pdb=" C GLU J 102 " -0.029 2.00e-02 2.50e+03 pdb=" O GLU J 102 " 0.011 2.00e-02 2.50e+03 pdb=" N VAL J 103 " 0.010 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA GLU P 102 " -0.009 2.00e-02 2.50e+03 1.70e-02 2.88e+00 pdb=" C GLU P 102 " 0.029 2.00e-02 2.50e+03 pdb=" O GLU P 102 " -0.011 2.00e-02 2.50e+03 pdb=" N VAL P 103 " -0.010 2.00e-02 2.50e+03 ... (remaining 5959 not shown) Histogram of nonbonded interaction distances: 2.15 - 2.70: 1154 2.70 - 3.25: 39185 3.25 - 3.80: 54276 3.80 - 4.35: 69500 4.35 - 4.90: 105015 Nonbonded interactions: 269130 Sorted by model distance: nonbonded pdb=" OD1 ASN M 75 " pdb=" NZ LYS Q 31 " model vdw 2.153 3.120 nonbonded pdb=" OD1 ASN I 75 " pdb=" NZ LYS M 31 " model vdw 2.161 3.120 nonbonded pdb=" OD1 ASN C 75 " pdb=" NZ LYS G 31 " model vdw 2.163 3.120 nonbonded pdb=" OD1 ASN B 75 " pdb=" NZ LYS F 31 " model vdw 2.179 3.120 nonbonded pdb=" OD1 ASN J 75 " pdb=" NZ LYS N 31 " model vdw 2.200 3.120 ... (remaining 269125 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: 0.11 Found NCS groups: ncs_group { reference = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' selection = chain 'g' selection = chain 'h' selection = chain 'i' selection = chain 'j' selection = chain 'k' selection = chain 'l' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' } ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.020 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.020 Extract box with map and model: 0.350 Check model and map are aligned: 0.070 Set scattering table: 0.050 Process input model: 23.830 Find NCS groups from input model: 0.310 Set up NCS constraints: 0.110 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.510 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 29.290 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6632 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 : 0.004 0.032 34826 Z= 0.235 Angle : 0.752 7.069 46662 Z= 0.463 Chirality : 0.044 0.234 5478 Planarity : 0.005 0.039 5962 Dihedral : 16.527 84.564 14014 Min Nonbonded Distance : 2.153 Molprobity Statistics. All-atom Clashscore : 18.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.90 % Favored : 89.10 % Rotamer: Outliers : 0.00 % Allowed : 1.69 % Favored : 98.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -2.32 (0.13), residues: 4136 helix: -1.07 (0.10), residues: 2926 sheet: None (None), residues: 0 loop : -2.41 (0.18), residues: 1210 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG L 87 TYR 0.010 0.002 TYR E 27 PHE 0.018 0.003 PHE E 94 TRP 0.004 0.001 TRP g 54 HIS 0.003 0.001 HIS A 40 Details of bonding type rmsd covalent geometry : bond 0.00425 (34804) covalent geometry : angle 0.75189 (46618) SS BOND : bond 0.00249 ( 22) SS BOND : angle 0.15002 ( 44) hydrogen bonds : bond 0.28284 ( 1826) hydrogen bonds : angle 8.74544 ( 5478) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1745 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1745 time to evaluate : 1.343 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: a 75 GLU cc_start: 0.6967 (mp0) cc_final: 0.6730 (mp0) REVERT: a 96 MET cc_start: 0.7604 (mtp) cc_final: 0.7353 (mtp) REVERT: a 113 MET cc_start: 0.6665 (mmm) cc_final: 0.6325 (mmm) REVERT: b 59 GLU cc_start: 0.7309 (mp0) cc_final: 0.6912 (mp0) REVERT: b 79 LEU cc_start: 0.7256 (mt) cc_final: 0.7033 (mt) REVERT: b 96 MET cc_start: 0.7803 (mtp) cc_final: 0.7455 (mtp) REVERT: b 113 MET cc_start: 0.6163 (mmm) cc_final: 0.5500 (mmm) REVERT: c 45 LEU cc_start: 0.8919 (mt) cc_final: 0.8445 (mt) REVERT: c 79 LEU cc_start: 0.7128 (mt) cc_final: 0.6828 (mt) REVERT: c 96 MET cc_start: 0.7504 (mtp) cc_final: 0.7205 (mtp) REVERT: d 44 LEU cc_start: 0.8550 (tp) cc_final: 0.8310 (tp) REVERT: d 96 MET cc_start: 0.7253 (mtp) cc_final: 0.6833 (mtp) REVERT: e 55 ARG cc_start: 0.6906 (mmm-85) cc_final: 0.6695 (mmm-85) REVERT: e 113 MET cc_start: 0.6705 (mmm) cc_final: 0.6172 (mmm) REVERT: f 39 ARG cc_start: 0.7968 (mtt-85) cc_final: 0.7639 (mtt-85) REVERT: f 96 MET cc_start: 0.7099 (mtp) cc_final: 0.6776 (mtp) REVERT: f 113 MET cc_start: 0.6756 (mmm) cc_final: 0.6424 (mmm) REVERT: g 54 TRP cc_start: 0.7304 (p-90) cc_final: 0.6905 (p-90) REVERT: g 79 LEU cc_start: 0.7330 (mt) cc_final: 0.6991 (mt) REVERT: g 113 MET cc_start: 0.7219 (mmm) cc_final: 0.6897 (mmm) REVERT: h 90 LEU cc_start: 0.7449 (tp) cc_final: 0.7200 (tp) REVERT: h 92 LEU cc_start: 0.7857 (tp) cc_final: 0.7569 (tp) REVERT: i 90 LEU cc_start: 0.7489 (tp) cc_final: 0.7150 (tp) REVERT: i 92 LEU cc_start: 0.8343 (tp) cc_final: 0.8094 (tp) REVERT: i 105 GLU cc_start: 0.7875 (mt-10) cc_final: 0.7671 (pt0) REVERT: j 71 CYS cc_start: 0.7365 (t) cc_final: 0.6791 (t) REVERT: j 75 GLU cc_start: 0.6973 (mp0) cc_final: 0.6549 (mp0) REVERT: j 92 LEU cc_start: 0.8201 (tp) cc_final: 0.7704 (tp) REVERT: k 92 LEU cc_start: 0.7947 (tp) cc_final: 0.7364 (tp) REVERT: k 113 MET cc_start: 0.5856 (mmm) cc_final: 0.5523 (mmm) REVERT: l 37 LEU cc_start: 0.8248 (mt) cc_final: 0.7964 (mt) REVERT: m 79 LEU cc_start: 0.7490 (mt) cc_final: 0.6809 (mt) REVERT: m 80 LYS cc_start: 0.8274 (mmtt) cc_final: 0.7520 (mmtt) REVERT: n 82 LEU cc_start: 0.7706 (mt) cc_final: 0.7369 (mt) REVERT: n 94 LYS cc_start: 0.7553 (mmtt) cc_final: 0.7297 (mmtt) REVERT: o 94 LYS cc_start: 0.7957 (mmtt) cc_final: 0.7553 (mmtt) REVERT: p 90 LEU cc_start: 0.7822 (tp) cc_final: 0.7180 (tp) REVERT: p 93 LEU cc_start: 0.6988 (mp) cc_final: 0.6770 (mp) REVERT: p 94 LYS cc_start: 0.7894 (mmtt) cc_final: 0.7489 (mmtt) REVERT: q 59 GLU cc_start: 0.6617 (mp0) cc_final: 0.6414 (mp0) REVERT: r 38 LEU cc_start: 0.7691 (tt) cc_final: 0.7402 (tt) REVERT: r 94 LYS cc_start: 0.8008 (mmtt) cc_final: 0.7647 (mmtt) REVERT: r 113 MET cc_start: 0.7269 (mmm) cc_final: 0.6697 (mmm) REVERT: s 80 LYS cc_start: 0.7951 (mmtt) cc_final: 0.7438 (mmtt) REVERT: s 113 MET cc_start: 0.7211 (mmm) cc_final: 0.6688 (mmm) REVERT: t 72 LEU cc_start: 0.7124 (tp) cc_final: 0.6884 (tp) REVERT: t 113 MET cc_start: 0.6989 (mmm) cc_final: 0.6459 (mmm) REVERT: u 39 ARG cc_start: 0.8065 (mtt-85) cc_final: 0.7708 (mtt-85) REVERT: u 74 LEU cc_start: 0.7818 (mt) cc_final: 0.7607 (mt) REVERT: u 79 LEU cc_start: 0.7165 (mt) cc_final: 0.6963 (mt) REVERT: u 113 MET cc_start: 0.6751 (mmm) cc_final: 0.5853 (mmm) REVERT: v 39 ARG cc_start: 0.7813 (mtt-85) cc_final: 0.7501 (mtt-85) REVERT: v 45 LEU cc_start: 0.7776 (mt) cc_final: 0.7510 (mt) REVERT: v 74 LEU cc_start: 0.7724 (mt) cc_final: 0.7510 (mt) REVERT: v 79 LEU cc_start: 0.6739 (mt) cc_final: 0.6462 (mt) REVERT: v 113 MET cc_start: 0.6898 (mmm) cc_final: 0.6395 (mmm) REVERT: A 27 TYR cc_start: 0.6652 (t80) cc_final: 0.6363 (t80) REVERT: A 41 LEU cc_start: 0.7377 (mp) cc_final: 0.7171 (mp) REVERT: A 42 ARG cc_start: 0.8213 (mmm-85) cc_final: 0.7535 (mmm-85) REVERT: A 50 GLU cc_start: 0.7354 (tt0) cc_final: 0.7095 (tt0) REVERT: A 67 LYS cc_start: 0.7645 (tttt) cc_final: 0.7234 (ttmt) REVERT: A 71 TYR cc_start: 0.7611 (m-80) cc_final: 0.7195 (m-80) REVERT: A 72 LEU cc_start: 0.8181 (mt) cc_final: 0.7917 (mt) REVERT: A 73 GLN cc_start: 0.7641 (mt0) cc_final: 0.7174 (mt0) REVERT: A 74 GLU cc_start: 0.7320 (mt-10) cc_final: 0.7072 (mp0) REVERT: A 79 LEU cc_start: 0.7120 (mt) cc_final: 0.6722 (mt) REVERT: A 84 GLU cc_start: 0.6482 (tp30) cc_final: 0.4805 (tp30) REVERT: A 86 ILE cc_start: 0.7334 (mt) cc_final: 0.6962 (mt) REVERT: A 89 GLU cc_start: 0.7456 (mp0) cc_final: 0.6867 (mm-30) REVERT: A 108 ASN cc_start: 0.8077 (m-40) cc_final: 0.7568 (t0) REVERT: B 22 GLU cc_start: 0.7805 (mm-30) cc_final: 0.7187 (mm-30) REVERT: B 24 LEU cc_start: 0.8149 (tp) cc_final: 0.7851 (mm) REVERT: B 25 ARG cc_start: 0.7505 (tpp80) cc_final: 0.7267 (mmm160) REVERT: B 29 CYS cc_start: 0.7548 (m) cc_final: 0.7324 (p) REVERT: B 35 GLU cc_start: 0.7197 (mp0) cc_final: 0.6976 (mp0) REVERT: B 38 PHE cc_start: 0.6053 (m-10) cc_final: 0.5717 (m-10) REVERT: B 71 TYR cc_start: 0.7556 (m-80) cc_final: 0.7318 (m-80) REVERT: B 81 THR cc_start: 0.7633 (m) cc_final: 0.7330 (m) REVERT: B 89 GLU cc_start: 0.7145 (mp0) cc_final: 0.6937 (mp0) REVERT: B 101 ASP cc_start: 0.7372 (t0) cc_final: 0.6809 (m-30) REVERT: B 102 GLU cc_start: 0.7365 (tp30) cc_final: 0.7163 (tp30) REVERT: B 108 ASN cc_start: 0.7937 (m-40) cc_final: 0.7581 (m-40) REVERT: C 24 LEU cc_start: 0.7796 (tp) cc_final: 0.7516 (mm) REVERT: C 29 CYS cc_start: 0.7622 (m) cc_final: 0.7252 (p) REVERT: C 38 PHE cc_start: 0.6532 (m-10) cc_final: 0.5450 (m-10) REVERT: C 41 LEU cc_start: 0.7683 (mp) cc_final: 0.7441 (mp) REVERT: C 42 ARG cc_start: 0.8266 (mmm-85) cc_final: 0.7699 (mmm-85) REVERT: C 53 GLU cc_start: 0.7080 (mp0) cc_final: 0.6632 (mp0) REVERT: C 67 LYS cc_start: 0.7900 (tttt) cc_final: 0.7501 (ttmt) REVERT: C 84 GLU cc_start: 0.6763 (tp30) cc_final: 0.6539 (tp30) REVERT: C 89 GLU cc_start: 0.7497 (mp0) cc_final: 0.7136 (mp0) REVERT: C 99 ILE cc_start: 0.7930 (pt) cc_final: 0.7609 (pt) REVERT: C 107 ARG cc_start: 0.8222 (tpp-160) cc_final: 0.7978 (tpp-160) REVERT: C 108 ASN cc_start: 0.7960 (m-40) cc_final: 0.7357 (m-40) REVERT: C 110 LYS cc_start: 0.8141 (tttp) cc_final: 0.7920 (ttmm) REVERT: D 25 ARG cc_start: 0.7553 (tpp80) cc_final: 0.7330 (tpt-90) REVERT: D 42 ARG cc_start: 0.7926 (mmm-85) cc_final: 0.7696 (mmm-85) REVERT: D 51 ASP cc_start: 0.7265 (m-30) cc_final: 0.6393 (m-30) REVERT: D 53 GLU cc_start: 0.6736 (mp0) cc_final: 0.6333 (mp0) REVERT: D 71 TYR cc_start: 0.7317 (m-80) cc_final: 0.6759 (m-80) REVERT: D 74 GLU cc_start: 0.6825 (mt-10) cc_final: 0.6427 (mp0) REVERT: D 87 ARG cc_start: 0.7493 (ttp80) cc_final: 0.7083 (ttp80) REVERT: D 99 ILE cc_start: 0.7373 (pt) cc_final: 0.7116 (pt) REVERT: D 105 LYS cc_start: 0.7704 (mmmt) cc_final: 0.7075 (mmmt) REVERT: D 107 ARG cc_start: 0.7826 (tpp-160) cc_final: 0.7455 (tpp-160) REVERT: D 108 ASN cc_start: 0.8063 (m-40) cc_final: 0.7663 (m-40) REVERT: E 15 GLU cc_start: 0.7682 (mt-10) cc_final: 0.7433 (mt-10) REVERT: E 22 GLU cc_start: 0.7768 (mm-30) cc_final: 0.7539 (mm-30) REVERT: E 23 ASN cc_start: 0.8226 (m-40) cc_final: 0.8017 (m-40) REVERT: E 24 LEU cc_start: 0.7924 (tp) cc_final: 0.7721 (mm) REVERT: E 27 TYR cc_start: 0.6901 (t80) cc_final: 0.6288 (t80) REVERT: E 28 LEU cc_start: 0.7987 (tp) cc_final: 0.7466 (tp) REVERT: E 29 CYS cc_start: 0.8017 (m) cc_final: 0.7311 (p) REVERT: E 49 ARG cc_start: 0.7272 (ttp80) cc_final: 0.6910 (ttt-90) REVERT: E 53 GLU cc_start: 0.7033 (mp0) cc_final: 0.6717 (mp0) REVERT: E 62 ARG cc_start: 0.7324 (ttt180) cc_final: 0.6722 (ttm-80) REVERT: E 67 LYS cc_start: 0.8037 (tttt) cc_final: 0.7792 (ttmm) REVERT: E 69 LEU cc_start: 0.7579 (mp) cc_final: 0.7352 (mp) REVERT: E 74 GLU cc_start: 0.7229 (mt-10) cc_final: 0.6912 (mp0) REVERT: E 89 GLU cc_start: 0.7223 (mp0) cc_final: 0.6984 (mp0) REVERT: E 107 ARG cc_start: 0.7855 (tpp-160) cc_final: 0.7538 (tpp-160) REVERT: E 108 ASN cc_start: 0.8045 (m-40) cc_final: 0.7664 (m-40) REVERT: E 112 GLU cc_start: 0.7901 (mm-30) cc_final: 0.7696 (mm-30) REVERT: E 113 HIS cc_start: 0.7403 (t-90) cc_final: 0.7188 (t-170) REVERT: F 18 LYS cc_start: 0.8238 (mtmt) cc_final: 0.7869 (mtmt) REVERT: F 22 GLU cc_start: 0.7349 (mm-30) cc_final: 0.6605 (mm-30) REVERT: F 25 ARG cc_start: 0.7870 (tpp80) cc_final: 0.7467 (tpt-90) REVERT: F 29 CYS cc_start: 0.7466 (m) cc_final: 0.7201 (t) REVERT: F 53 GLU cc_start: 0.7039 (mp0) cc_final: 0.6686 (mp0) REVERT: F 56 SER cc_start: 0.8285 (p) cc_final: 0.8053 (p) REVERT: F 74 GLU cc_start: 0.6850 (mt-10) cc_final: 0.6616 (mp0) REVERT: F 79 LEU cc_start: 0.7208 (mt) cc_final: 0.6885 (mt) REVERT: F 102 GLU cc_start: 0.7611 (tp30) cc_final: 0.7341 (tp30) REVERT: F 105 LYS cc_start: 0.7749 (mmmt) cc_final: 0.7259 (mmmt) REVERT: F 107 ARG cc_start: 0.7873 (tpp-160) cc_final: 0.7585 (tpp-160) REVERT: G 12 ASP cc_start: 0.6219 (m-30) cc_final: 0.5737 (t0) REVERT: G 15 GLU cc_start: 0.7586 (mt-10) cc_final: 0.7160 (mt-10) REVERT: G 29 CYS cc_start: 0.7300 (m) cc_final: 0.6946 (t) REVERT: G 32 ILE cc_start: 0.7252 (mm) cc_final: 0.6566 (mm) REVERT: G 48 SER cc_start: 0.7511 (t) cc_final: 0.6961 (p) REVERT: G 50 GLU cc_start: 0.7106 (tt0) cc_final: 0.6541 (tt0) REVERT: G 53 GLU cc_start: 0.7017 (mp0) cc_final: 0.6689 (mp0) REVERT: G 73 GLN cc_start: 0.7216 (mt0) cc_final: 0.6994 (mt0) REVERT: G 74 GLU cc_start: 0.6871 (mt-10) cc_final: 0.6603 (mp0) REVERT: G 99 ILE cc_start: 0.7459 (pt) cc_final: 0.7230 (pt) REVERT: G 108 ASN cc_start: 0.7690 (m-40) cc_final: 0.7404 (m-40) REVERT: G 113 HIS cc_start: 0.7059 (t-90) cc_final: 0.6531 (t-170) REVERT: H 13 LEU cc_start: 0.8013 (pp) cc_final: 0.7549 (pp) REVERT: H 29 CYS cc_start: 0.7661 (m) cc_final: 0.7019 (p) REVERT: H 47 LEU cc_start: 0.7026 (mp) cc_final: 0.6730 (tp) REVERT: H 50 GLU cc_start: 0.6893 (tt0) cc_final: 0.6299 (tt0) REVERT: H 53 GLU cc_start: 0.6691 (mp0) cc_final: 0.6154 (mp0) REVERT: H 74 GLU cc_start: 0.7048 (mt-10) cc_final: 0.6826 (mp0) REVERT: H 88 ARG cc_start: 0.6191 (mtt-85) cc_final: 0.5885 (mtt-85) REVERT: H 107 ARG cc_start: 0.7575 (tpp-160) cc_final: 0.7343 (tpp-160) REVERT: H 108 ASN cc_start: 0.7448 (m-40) cc_final: 0.7042 (m-40) REVERT: H 110 LYS cc_start: 0.7704 (tttp) cc_final: 0.7314 (ttpt) REVERT: I 13 LEU cc_start: 0.7904 (pp) cc_final: 0.7537 (pp) REVERT: I 15 GLU cc_start: 0.7553 (mt-10) cc_final: 0.7300 (mt-10) REVERT: I 18 LYS cc_start: 0.8086 (mtmt) cc_final: 0.7871 (mtmt) REVERT: I 74 GLU cc_start: 0.7359 (mt-10) cc_final: 0.7057 (mp0) REVERT: J 29 CYS cc_start: 0.7692 (m) cc_final: 0.7474 (p) REVERT: J 35 GLU cc_start: 0.7447 (mp0) cc_final: 0.6849 (mp0) REVERT: J 42 ARG cc_start: 0.7943 (mmm-85) cc_final: 0.7041 (tpm170) REVERT: J 74 GLU cc_start: 0.7457 (mt-10) cc_final: 0.7166 (mt-10) REVERT: J 87 ARG cc_start: 0.7640 (ttp80) cc_final: 0.7312 (ttp80) REVERT: J 107 ARG cc_start: 0.8144 (tpp-160) cc_final: 0.7713 (tpp-160) REVERT: J 110 LYS cc_start: 0.7891 (tttp) cc_final: 0.7511 (tttt) REVERT: K 23 ASN cc_start: 0.8402 (m-40) cc_final: 0.8026 (t0) REVERT: K 42 ARG cc_start: 0.8017 (mmm-85) cc_final: 0.7604 (mmm-85) REVERT: K 50 GLU cc_start: 0.6275 (tt0) cc_final: 0.6023 (tt0) REVERT: K 62 ARG cc_start: 0.7039 (ttt180) cc_final: 0.6469 (ptm-80) REVERT: K 79 LEU cc_start: 0.6299 (mt) cc_final: 0.5736 (mt) REVERT: K 80 ASP cc_start: 0.7016 (m-30) cc_final: 0.6767 (m-30) REVERT: K 84 GLU cc_start: 0.7248 (tp30) cc_final: 0.6591 (tp30) REVERT: K 101 ASP cc_start: 0.8349 (t0) cc_final: 0.7993 (t0) REVERT: K 104 LEU cc_start: 0.7723 (mt) cc_final: 0.7436 (mt) REVERT: K 107 ARG cc_start: 0.8043 (tpp-160) cc_final: 0.7761 (tpp-160) REVERT: L 13 LEU cc_start: 0.8292 (pp) cc_final: 0.7935 (mp) REVERT: L 17 LYS cc_start: 0.7833 (mttp) cc_final: 0.7535 (mttp) REVERT: L 67 LYS cc_start: 0.8389 (tttt) cc_final: 0.7788 (ttmt) REVERT: L 74 GLU cc_start: 0.6844 (mt-10) cc_final: 0.6599 (mt-10) REVERT: L 88 ARG cc_start: 0.6841 (mtt-85) cc_final: 0.6557 (mtt-85) REVERT: L 107 ARG cc_start: 0.8412 (tpp-160) cc_final: 0.8079 (tpp-160) REVERT: M 13 LEU cc_start: 0.8342 (pp) cc_final: 0.7460 (pp) REVERT: M 17 LYS cc_start: 0.8015 (mttp) cc_final: 0.7777 (mttp) REVERT: M 32 ILE cc_start: 0.7577 (mm) cc_final: 0.7256 (mt) REVERT: M 42 ARG cc_start: 0.8110 (mmm-85) cc_final: 0.7727 (mmm-85) REVERT: M 67 LYS cc_start: 0.8128 (tttt) cc_final: 0.7649 (ttmt) REVERT: M 71 TYR cc_start: 0.7474 (m-80) cc_final: 0.7173 (m-80) REVERT: M 87 ARG cc_start: 0.7618 (ttp80) cc_final: 0.7155 (ttp80) REVERT: M 88 ARG cc_start: 0.6836 (mtt-85) cc_final: 0.6347 (mtt-85) REVERT: M 91 THR cc_start: 0.6643 (p) cc_final: 0.6406 (p) REVERT: M 108 ASN cc_start: 0.7932 (m-40) cc_final: 0.7687 (m-40) REVERT: N 42 ARG cc_start: 0.8273 (mmm-85) cc_final: 0.7768 (ttt90) REVERT: N 99 ILE cc_start: 0.7775 (pt) cc_final: 0.7546 (pt) REVERT: N 107 ARG cc_start: 0.8209 (tpp-160) cc_final: 0.7851 (tpp-160) REVERT: O 13 LEU cc_start: 0.8261 (pp) cc_final: 0.7871 (pp) REVERT: O 42 ARG cc_start: 0.8488 (mmm-85) cc_final: 0.7739 (tmt-80) REVERT: O 53 GLU cc_start: 0.6748 (mp0) cc_final: 0.6501 (mp0) REVERT: O 61 SER cc_start: 0.7739 (p) cc_final: 0.7493 (t) REVERT: O 67 LYS cc_start: 0.7701 (tttt) cc_final: 0.6981 (mtpp) REVERT: P 42 ARG cc_start: 0.8259 (mmm-85) cc_final: 0.7694 (ttt90) REVERT: P 49 ARG cc_start: 0.6292 (ttp80) cc_final: 0.5717 (ttt180) REVERT: P 61 SER cc_start: 0.8358 (p) cc_final: 0.7407 (t) REVERT: P 62 ARG cc_start: 0.7867 (ttt180) cc_final: 0.7619 (ttt180) REVERT: P 67 LYS cc_start: 0.7891 (tttt) cc_final: 0.7480 (tttm) REVERT: P 70 ASP cc_start: 0.6908 (t0) cc_final: 0.5903 (t0) REVERT: P 77 LYS cc_start: 0.7641 (tttt) cc_final: 0.7240 (ttmm) REVERT: P 81 THR cc_start: 0.8018 (m) cc_final: 0.7815 (m) REVERT: P 87 ARG cc_start: 0.8121 (ttp80) cc_final: 0.7824 (ttp80) REVERT: P 91 THR cc_start: 0.8112 (p) cc_final: 0.7890 (t) REVERT: P 107 ARG cc_start: 0.8002 (tpp-160) cc_final: 0.7692 (tpp-160) REVERT: P 108 ASN cc_start: 0.8013 (m-40) cc_final: 0.7666 (m-40) REVERT: Q 49 ARG cc_start: 0.6262 (ttp80) cc_final: 0.5581 (ttt180) REVERT: Q 52 THR cc_start: 0.7337 (p) cc_final: 0.6881 (p) REVERT: Q 67 LYS cc_start: 0.7791 (tttt) cc_final: 0.7110 (mtpp) REVERT: Q 82 LEU cc_start: 0.7220 (mm) cc_final: 0.6833 (mm) REVERT: Q 85 SER cc_start: 0.7695 (m) cc_final: 0.7271 (p) REVERT: Q 87 ARG cc_start: 0.8245 (ttp80) cc_final: 0.7952 (ttp80) REVERT: Q 107 ARG cc_start: 0.8055 (tpp-160) cc_final: 0.7653 (tpp-160) REVERT: Q 110 LYS cc_start: 0.8531 (tttp) cc_final: 0.8296 (tttt) REVERT: Q 111 LEU cc_start: 0.8139 (mt) cc_final: 0.7933 (mm) REVERT: R 13 LEU cc_start: 0.8310 (pp) cc_final: 0.8069 (pp) REVERT: R 24 LEU cc_start: 0.8273 (tp) cc_final: 0.7956 (tp) REVERT: R 29 CYS cc_start: 0.6997 (m) cc_final: 0.6071 (t) REVERT: R 53 GLU cc_start: 0.6954 (mp0) cc_final: 0.6614 (mp0) REVERT: R 61 SER cc_start: 0.8029 (p) cc_final: 0.7116 (m) REVERT: R 67 LYS cc_start: 0.8145 (tttt) cc_final: 0.7856 (ttmm) REVERT: R 107 ARG cc_start: 0.8002 (tpp-160) cc_final: 0.7532 (tpp-160) REVERT: R 111 LEU cc_start: 0.7879 (mt) cc_final: 0.7612 (mt) REVERT: S 17 LYS cc_start: 0.8362 (mttp) cc_final: 0.8106 (mttt) REVERT: S 25 ARG cc_start: 0.7885 (tpp80) cc_final: 0.7537 (tpt-90) REVERT: S 74 GLU cc_start: 0.7228 (mt-10) cc_final: 0.6941 (mt-10) REVERT: S 108 ASN cc_start: 0.8420 (m-40) cc_final: 0.7920 (t0) REVERT: T 15 GLU cc_start: 0.7486 (mt-10) cc_final: 0.6917 (mt-10) REVERT: T 16 VAL cc_start: 0.8273 (m) cc_final: 0.7937 (p) REVERT: T 28 LEU cc_start: 0.7784 (tp) cc_final: 0.7443 (tp) REVERT: T 38 PHE cc_start: 0.6081 (m-10) cc_final: 0.5489 (m-10) REVERT: T 42 ARG cc_start: 0.8323 (mmm-85) cc_final: 0.8017 (ttt-90) REVERT: T 53 GLU cc_start: 0.6643 (mp0) cc_final: 0.6366 (mp0) REVERT: T 67 LYS cc_start: 0.8385 (tttt) cc_final: 0.7810 (ttmm) REVERT: T 84 GLU cc_start: 0.7361 (tp30) cc_final: 0.6495 (tp30) REVERT: T 89 GLU cc_start: 0.7328 (mp0) cc_final: 0.6918 (mp0) REVERT: T 107 ARG cc_start: 0.7885 (tpp-160) cc_final: 0.7417 (tpp-160) REVERT: T 110 LYS cc_start: 0.8843 (tttp) cc_final: 0.8458 (ttpt) REVERT: U 16 VAL cc_start: 0.8320 (m) cc_final: 0.8054 (p) REVERT: U 25 ARG cc_start: 0.7546 (tpp80) cc_final: 0.6913 (tmm160) REVERT: U 28 LEU cc_start: 0.7958 (tp) cc_final: 0.7743 (tp) REVERT: U 35 GLU cc_start: 0.6870 (mp0) cc_final: 0.6473 (mp0) REVERT: U 42 ARG cc_start: 0.8316 (mmm-85) cc_final: 0.7307 (ttt90) REVERT: U 48 SER cc_start: 0.7519 (t) cc_final: 0.7226 (p) REVERT: U 49 ARG cc_start: 0.6318 (ttp80) cc_final: 0.5734 (ttp80) REVERT: U 53 GLU cc_start: 0.6818 (mp0) cc_final: 0.6265 (mp0) REVERT: U 67 LYS cc_start: 0.8470 (tttt) cc_final: 0.8089 (ttmm) REVERT: U 74 GLU cc_start: 0.6968 (mt-10) cc_final: 0.6684 (mp0) REVERT: U 105 LYS cc_start: 0.8323 (mmmt) cc_final: 0.7905 (mmmt) REVERT: U 107 ARG cc_start: 0.7887 (tpp-160) cc_final: 0.7426 (tpp-160) REVERT: U 108 ASN cc_start: 0.8150 (m-40) cc_final: 0.7493 (t0) REVERT: V 42 ARG cc_start: 0.8363 (mmm-85) cc_final: 0.7596 (ttt-90) REVERT: V 87 ARG cc_start: 0.8163 (ttp80) cc_final: 0.7924 (ttp80) REVERT: V 89 GLU cc_start: 0.7565 (mp0) cc_final: 0.7337 (mp0) REVERT: V 102 GLU cc_start: 0.7931 (tp30) cc_final: 0.7255 (tp30) REVERT: V 107 ARG cc_start: 0.7827 (tpp-160) cc_final: 0.7178 (tpp-160) REVERT: V 110 LYS cc_start: 0.8521 (tttp) cc_final: 0.8157 (ptmt) outliers start: 0 outliers final: 0 residues processed: 1745 average time/residue: 0.2360 time to fit residues: 626.8705 Evaluate side-chains 1661 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1661 time to evaluate : 1.345 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 197 optimal weight: 4.9990 chunk 388 optimal weight: 1.9990 chunk 215 optimal weight: 1.9990 chunk 20 optimal weight: 4.9990 chunk 132 optimal weight: 7.9990 chunk 261 optimal weight: 0.7980 chunk 248 optimal weight: 6.9990 chunk 207 optimal weight: 4.9990 chunk 155 optimal weight: 0.2980 chunk 244 optimal weight: 0.8980 chunk 183 optimal weight: 0.4980 overall best weight: 0.8982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 37 HIS ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** B 37 HIS B 113 HIS ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 113 HIS D 37 HIS ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 113 HIS ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 113 HIS ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 75 ASN F 113 HIS G 23 ASN G 37 HIS ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 23 ASN I 37 HIS ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 113 HIS ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 113 HIS ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 113 HIS ** L 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 113 HIS ** M 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 113 HIS ** N 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 113 HIS ** O 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 73 GLN P 113 HIS ** Q 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 113 HIS ** V 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 113 HIS Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4218 r_free = 0.4218 target = 0.176623 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3783 r_free = 0.3783 target = 0.144338 restraints weight = 67540.194| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3851 r_free = 0.3851 target = 0.149189 restraints weight = 38175.861| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3897 r_free = 0.3897 target = 0.152480 restraints weight = 24544.512| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3925 r_free = 0.3925 target = 0.154560 restraints weight = 17174.604| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 26)----------------| | r_work = 0.3947 r_free = 0.3947 target = 0.156281 restraints weight = 13325.750| |-----------------------------------------------------------------------------| r_work (final): 0.3937 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6383 moved from start: 0.3298 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 34826 Z= 0.143 Angle : 0.712 9.856 46662 Z= 0.371 Chirality : 0.043 0.210 5478 Planarity : 0.004 0.071 5962 Dihedral : 7.998 89.836 4642 Min Nonbonded Distance : 2.468 Molprobity Statistics. All-atom Clashscore : 14.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.21 % Favored : 92.79 % Rotamer: Outliers : 0.03 % Allowed : 7.56 % Favored : 92.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.90 (0.14), residues: 4136 helix: -0.13 (0.10), residues: 3014 sheet: None (None), residues: 0 loop : -1.60 (0.21), residues: 1122 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG B 64 TYR 0.022 0.002 TYR L 27 PHE 0.032 0.003 PHE G 94 TRP 0.018 0.001 TRP u 54 HIS 0.008 0.001 HIS j 115 Details of bonding type rmsd covalent geometry : bond 0.00282 (34804) covalent geometry : angle 0.71190 (46618) SS BOND : bond 0.00197 ( 22) SS BOND : angle 0.54706 ( 44) hydrogen bonds : bond 0.04656 ( 1826) hydrogen bonds : angle 5.34805 ( 5478) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1642 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1641 time to evaluate : 1.024 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: a 113 MET cc_start: 0.6584 (mmm) cc_final: 0.6380 (mmm) REVERT: b 59 GLU cc_start: 0.7302 (mp0) cc_final: 0.6924 (mp0) REVERT: b 71 CYS cc_start: 0.7158 (t) cc_final: 0.6814 (t) REVERT: b 72 LEU cc_start: 0.6636 (tp) cc_final: 0.6426 (tp) REVERT: b 75 GLU cc_start: 0.6983 (mp0) cc_final: 0.6607 (mp0) REVERT: b 79 LEU cc_start: 0.6827 (mt) cc_final: 0.6598 (mt) REVERT: b 85 GLU cc_start: 0.6281 (mm-30) cc_final: 0.6062 (mm-30) REVERT: b 94 LYS cc_start: 0.8384 (mmtt) cc_final: 0.8094 (mmtt) REVERT: b 96 MET cc_start: 0.7828 (mtp) cc_final: 0.7561 (mtp) REVERT: b 113 MET cc_start: 0.6132 (mmm) cc_final: 0.5374 (mmm) REVERT: c 79 LEU cc_start: 0.7118 (mt) cc_final: 0.6831 (mt) REVERT: c 94 LYS cc_start: 0.8304 (mmtt) cc_final: 0.7989 (mmtt) REVERT: c 96 MET cc_start: 0.7536 (mtp) cc_final: 0.7246 (mtp) REVERT: d 82 LEU cc_start: 0.8501 (mt) cc_final: 0.8118 (mt) REVERT: d 94 LYS cc_start: 0.8323 (mmtt) cc_final: 0.8072 (mmtt) REVERT: e 96 MET cc_start: 0.6934 (mtm) cc_final: 0.6597 (mtm) REVERT: e 113 MET cc_start: 0.6367 (mmm) cc_final: 0.5960 (mmm) REVERT: f 76 GLN cc_start: 0.5999 (mp10) cc_final: 0.5725 (mp10) REVERT: f 82 LEU cc_start: 0.8268 (mt) cc_final: 0.8013 (mt) REVERT: f 113 MET cc_start: 0.6568 (mmm) cc_final: 0.5965 (mmm) REVERT: g 33 LEU cc_start: 0.6894 (mt) cc_final: 0.6684 (mt) REVERT: g 54 TRP cc_start: 0.7581 (p-90) cc_final: 0.7189 (p-90) REVERT: g 96 MET cc_start: 0.7073 (mtp) cc_final: 0.6756 (mtp) REVERT: h 35 GLU cc_start: 0.7527 (tp30) cc_final: 0.7010 (tp30) REVERT: h 39 ARG cc_start: 0.8245 (mtt-85) cc_final: 0.7445 (mtt-85) REVERT: h 94 LYS cc_start: 0.7756 (mtmm) cc_final: 0.7409 (mmtm) REVERT: h 96 MET cc_start: 0.7378 (mtm) cc_final: 0.7058 (mtm) REVERT: i 44 LEU cc_start: 0.8092 (tp) cc_final: 0.7869 (tp) REVERT: i 92 LEU cc_start: 0.8471 (tp) cc_final: 0.8096 (tp) REVERT: i 96 MET cc_start: 0.7255 (mtm) cc_final: 0.7014 (mtm) REVERT: j 40 ARG cc_start: 0.7989 (tpp80) cc_final: 0.7384 (tpp80) REVERT: j 92 LEU cc_start: 0.7825 (tp) cc_final: 0.7454 (tp) REVERT: j 94 LYS cc_start: 0.7959 (mmmt) cc_final: 0.7742 (mmmt) REVERT: k 40 ARG cc_start: 0.7972 (tpp80) cc_final: 0.7745 (tpp80) REVERT: k 57 LEU cc_start: 0.7531 (tp) cc_final: 0.7326 (tp) REVERT: k 109 PHE cc_start: 0.6549 (t80) cc_final: 0.5416 (t80) REVERT: l 40 ARG cc_start: 0.7908 (tpp80) cc_final: 0.7282 (tpp80) REVERT: l 54 TRP cc_start: 0.7949 (p-90) cc_final: 0.7743 (p-90) REVERT: m 74 LEU cc_start: 0.8423 (mt) cc_final: 0.8144 (mt) REVERT: m 75 GLU cc_start: 0.7184 (mp0) cc_final: 0.6373 (mp0) REVERT: m 79 LEU cc_start: 0.7597 (mt) cc_final: 0.7299 (mt) REVERT: n 35 GLU cc_start: 0.6818 (tp30) cc_final: 0.6516 (tp30) REVERT: n 94 LYS cc_start: 0.7220 (mmtt) cc_final: 0.6965 (mmtt) REVERT: n 109 PHE cc_start: 0.7210 (t80) cc_final: 0.6278 (t80) REVERT: o 79 LEU cc_start: 0.7377 (mt) cc_final: 0.6924 (mt) REVERT: o 94 LYS cc_start: 0.7833 (mmtt) cc_final: 0.7534 (mmtt) REVERT: o 109 PHE cc_start: 0.7099 (t80) cc_final: 0.6103 (t80) REVERT: o 113 MET cc_start: 0.7406 (mmm) cc_final: 0.6230 (mmm) REVERT: p 96 MET cc_start: 0.5279 (mmp) cc_final: 0.4889 (ptt) REVERT: q 94 LYS cc_start: 0.8120 (mmtt) cc_final: 0.7479 (mmtt) REVERT: r 74 LEU cc_start: 0.7847 (mt) cc_final: 0.7600 (mt) REVERT: r 94 LYS cc_start: 0.7706 (mmtt) cc_final: 0.7477 (mmtt) REVERT: r 113 MET cc_start: 0.6808 (mmm) cc_final: 0.6351 (mmm) REVERT: s 74 LEU cc_start: 0.7930 (mt) cc_final: 0.7677 (mt) REVERT: s 93 LEU cc_start: 0.8250 (mp) cc_final: 0.7930 (mp) REVERT: s 94 LYS cc_start: 0.8148 (mmtt) cc_final: 0.7735 (mmtt) REVERT: s 96 MET cc_start: 0.7625 (mtp) cc_final: 0.7216 (ptp) REVERT: s 113 MET cc_start: 0.7234 (mmm) cc_final: 0.6735 (mmm) REVERT: t 72 LEU cc_start: 0.7209 (tp) cc_final: 0.6863 (tp) REVERT: t 94 LYS cc_start: 0.8135 (mmtt) cc_final: 0.7891 (mmtm) REVERT: t 113 MET cc_start: 0.6881 (mmm) cc_final: 0.6347 (mmm) REVERT: u 39 ARG cc_start: 0.7814 (mtt-85) cc_final: 0.7487 (mtt-85) REVERT: u 74 LEU cc_start: 0.7876 (mt) cc_final: 0.7568 (mt) REVERT: u 96 MET cc_start: 0.7660 (mtp) cc_final: 0.7302 (ptp) REVERT: u 113 MET cc_start: 0.6646 (mmm) cc_final: 0.5704 (mmm) REVERT: v 45 LEU cc_start: 0.7725 (mt) cc_final: 0.7385 (mt) REVERT: v 54 TRP cc_start: 0.8025 (p-90) cc_final: 0.7690 (p-90) REVERT: v 79 LEU cc_start: 0.6612 (mt) cc_final: 0.6297 (mt) REVERT: v 113 MET cc_start: 0.6705 (mmm) cc_final: 0.6318 (mmm) REVERT: A 13 LEU cc_start: 0.7950 (pp) cc_final: 0.7421 (mp) REVERT: A 15 GLU cc_start: 0.7642 (mt-10) cc_final: 0.7341 (mt-10) REVERT: A 18 LYS cc_start: 0.8313 (ttmm) cc_final: 0.8087 (ttmm) REVERT: A 23 ASN cc_start: 0.8097 (m-40) cc_final: 0.7813 (m-40) REVERT: A 67 LYS cc_start: 0.7512 (tttt) cc_final: 0.7022 (ttmt) REVERT: A 71 TYR cc_start: 0.7729 (m-80) cc_final: 0.7509 (m-80) REVERT: A 74 GLU cc_start: 0.7425 (mt-10) cc_final: 0.6899 (mt-10) REVERT: A 80 ASP cc_start: 0.7906 (m-30) cc_final: 0.7631 (m-30) REVERT: A 88 ARG cc_start: 0.5704 (mpp80) cc_final: 0.5266 (mpp80) REVERT: B 12 ASP cc_start: 0.7773 (p0) cc_final: 0.7425 (p0) REVERT: B 15 GLU cc_start: 0.7411 (mt-10) cc_final: 0.7076 (mt-10) REVERT: B 22 GLU cc_start: 0.7840 (mm-30) cc_final: 0.7362 (mm-30) REVERT: B 24 LEU cc_start: 0.8350 (tp) cc_final: 0.8132 (mm) REVERT: B 29 CYS cc_start: 0.8265 (m) cc_final: 0.7311 (p) REVERT: B 38 PHE cc_start: 0.6002 (m-10) cc_final: 0.5543 (m-10) REVERT: B 42 ARG cc_start: 0.7315 (mtp-110) cc_final: 0.6537 (mmt180) REVERT: B 74 GLU cc_start: 0.7191 (mt-10) cc_final: 0.6927 (mt-10) REVERT: B 81 THR cc_start: 0.7782 (m) cc_final: 0.7572 (m) REVERT: B 84 GLU cc_start: 0.6591 (tp30) cc_final: 0.6204 (tp30) REVERT: B 87 ARG cc_start: 0.7655 (ttp80) cc_final: 0.7449 (ttp80) REVERT: B 88 ARG cc_start: 0.6789 (mtt-85) cc_final: 0.6067 (mtt-85) REVERT: B 108 ASN cc_start: 0.8044 (m-40) cc_final: 0.7690 (m-40) REVERT: C 29 CYS cc_start: 0.8071 (m) cc_final: 0.7023 (p) REVERT: C 41 LEU cc_start: 0.7600 (mp) cc_final: 0.7388 (mp) REVERT: C 54 GLU cc_start: 0.7331 (tt0) cc_final: 0.7016 (tt0) REVERT: C 67 LYS cc_start: 0.7633 (tttt) cc_final: 0.7131 (ttmt) REVERT: C 104 LEU cc_start: 0.8078 (mt) cc_final: 0.7821 (mt) REVERT: C 108 ASN cc_start: 0.8035 (m-40) cc_final: 0.7574 (m-40) REVERT: C 110 LYS cc_start: 0.8148 (tttp) cc_final: 0.7926 (ttmm) REVERT: D 51 ASP cc_start: 0.7375 (m-30) cc_final: 0.7103 (m-30) REVERT: D 67 LYS cc_start: 0.7574 (tppp) cc_final: 0.7337 (tppp) REVERT: D 74 GLU cc_start: 0.6619 (mt-10) cc_final: 0.6293 (mt-10) REVERT: D 77 LYS cc_start: 0.6698 (mmmm) cc_final: 0.6233 (mmmm) REVERT: D 80 ASP cc_start: 0.7857 (m-30) cc_final: 0.7539 (m-30) REVERT: D 105 LYS cc_start: 0.7187 (mmmt) cc_final: 0.6603 (mmmt) REVERT: D 108 ASN cc_start: 0.7935 (m-40) cc_final: 0.7590 (m-40) REVERT: E 15 GLU cc_start: 0.7682 (mt-10) cc_final: 0.7299 (mt-10) REVERT: E 18 LYS cc_start: 0.8163 (mtmt) cc_final: 0.7750 (mtpp) REVERT: E 27 TYR cc_start: 0.6815 (t80) cc_final: 0.6324 (t80) REVERT: E 29 CYS cc_start: 0.7778 (m) cc_final: 0.7101 (p) REVERT: E 35 GLU cc_start: 0.7337 (pm20) cc_final: 0.6812 (pm20) REVERT: E 50 GLU cc_start: 0.7687 (tt0) cc_final: 0.7118 (tt0) REVERT: E 77 LYS cc_start: 0.6779 (tptm) cc_final: 0.6542 (mmmm) REVERT: E 80 ASP cc_start: 0.7853 (m-30) cc_final: 0.7614 (m-30) REVERT: E 87 ARG cc_start: 0.7496 (ttp80) cc_final: 0.6843 (ttp80) REVERT: E 88 ARG cc_start: 0.6757 (mpt90) cc_final: 0.5909 (mpt90) REVERT: E 108 ASN cc_start: 0.7980 (m-40) cc_final: 0.7161 (m-40) REVERT: E 112 GLU cc_start: 0.7712 (mm-30) cc_final: 0.7498 (mm-30) REVERT: F 18 LYS cc_start: 0.8308 (mtmt) cc_final: 0.7947 (mtmt) REVERT: F 22 GLU cc_start: 0.7334 (mm-30) cc_final: 0.6501 (mm-30) REVERT: F 28 LEU cc_start: 0.7608 (tp) cc_final: 0.7177 (tp) REVERT: F 29 CYS cc_start: 0.7402 (m) cc_final: 0.6750 (p) REVERT: F 56 SER cc_start: 0.7956 (p) cc_final: 0.7709 (p) REVERT: F 62 ARG cc_start: 0.7575 (ttt90) cc_final: 0.7241 (ttm170) REVERT: F 80 ASP cc_start: 0.7591 (m-30) cc_final: 0.7345 (m-30) REVERT: F 104 LEU cc_start: 0.7997 (mt) cc_final: 0.7770 (mt) REVERT: F 105 LYS cc_start: 0.8085 (mmmt) cc_final: 0.7418 (mmmt) REVERT: F 107 ARG cc_start: 0.7459 (tpp-160) cc_final: 0.7232 (tpp-160) REVERT: G 22 GLU cc_start: 0.7624 (mm-30) cc_final: 0.7406 (mm-30) REVERT: G 29 CYS cc_start: 0.7445 (m) cc_final: 0.6729 (t) REVERT: G 37 HIS cc_start: 0.6920 (m90) cc_final: 0.6425 (m-70) REVERT: G 38 PHE cc_start: 0.6556 (m-10) cc_final: 0.6074 (m-10) REVERT: G 49 ARG cc_start: 0.6074 (ttp80) cc_final: 0.5834 (ttt90) REVERT: G 52 THR cc_start: 0.7596 (p) cc_final: 0.7308 (p) REVERT: G 53 GLU cc_start: 0.7043 (mp0) cc_final: 0.6637 (mp0) REVERT: G 56 SER cc_start: 0.8304 (p) cc_final: 0.8084 (p) REVERT: G 104 LEU cc_start: 0.7892 (mt) cc_final: 0.7674 (mt) REVERT: G 108 ASN cc_start: 0.7672 (m-40) cc_final: 0.7314 (m-40) REVERT: G 113 HIS cc_start: 0.6982 (t-90) cc_final: 0.6469 (t-170) REVERT: H 18 LYS cc_start: 0.8427 (ttmt) cc_final: 0.8226 (ttmm) REVERT: H 23 ASN cc_start: 0.8408 (m-40) cc_final: 0.8201 (m-40) REVERT: H 29 CYS cc_start: 0.7629 (m) cc_final: 0.6347 (p) REVERT: H 54 GLU cc_start: 0.7495 (tt0) cc_final: 0.7159 (tt0) REVERT: H 87 ARG cc_start: 0.7589 (tmm-80) cc_final: 0.6948 (tpt-90) REVERT: H 88 ARG cc_start: 0.6501 (mtt-85) cc_final: 0.6140 (mtt-85) REVERT: H 108 ASN cc_start: 0.7491 (m-40) cc_final: 0.6932 (m-40) REVERT: I 12 ASP cc_start: 0.6145 (p0) cc_final: 0.5884 (p0) REVERT: I 13 LEU cc_start: 0.7945 (pp) cc_final: 0.7677 (pp) REVERT: I 15 GLU cc_start: 0.7664 (mt-10) cc_final: 0.7456 (mt-10) REVERT: I 35 GLU cc_start: 0.7334 (mp0) cc_final: 0.7110 (mp0) REVERT: I 51 ASP cc_start: 0.7669 (m-30) cc_final: 0.7418 (m-30) REVERT: I 63 LYS cc_start: 0.7816 (mtmt) cc_final: 0.7529 (pttt) REVERT: I 106 LEU cc_start: 0.8306 (tp) cc_final: 0.8057 (tp) REVERT: I 108 ASN cc_start: 0.7448 (m-40) cc_final: 0.7225 (m-40) REVERT: J 29 CYS cc_start: 0.7536 (m) cc_final: 0.7111 (p) REVERT: J 38 PHE cc_start: 0.5865 (m-10) cc_final: 0.5616 (m-10) REVERT: J 53 GLU cc_start: 0.7312 (mm-30) cc_final: 0.7072 (mm-30) REVERT: J 74 GLU cc_start: 0.7191 (mt-10) cc_final: 0.6777 (mt-10) REVERT: J 88 ARG cc_start: 0.6501 (mtt-85) cc_final: 0.6156 (mtt-85) REVERT: J 91 THR cc_start: 0.6236 (t) cc_final: 0.5990 (t) REVERT: J 101 ASP cc_start: 0.6947 (t0) cc_final: 0.6643 (t0) REVERT: J 104 LEU cc_start: 0.7875 (mt) cc_final: 0.7516 (mt) REVERT: J 108 ASN cc_start: 0.7647 (m-40) cc_final: 0.7067 (m-40) REVERT: K 18 LYS cc_start: 0.8195 (mtmt) cc_final: 0.7898 (mtmt) REVERT: K 23 ASN cc_start: 0.8390 (m-40) cc_final: 0.8043 (t0) REVERT: K 87 ARG cc_start: 0.7884 (ttp80) cc_final: 0.7565 (ttp80) REVERT: K 104 LEU cc_start: 0.7679 (mt) cc_final: 0.7397 (mt) REVERT: K 107 ARG cc_start: 0.7985 (tpp-160) cc_final: 0.7564 (tpp-160) REVERT: L 67 LYS cc_start: 0.8312 (tttt) cc_final: 0.7580 (ttmt) REVERT: L 87 ARG cc_start: 0.7658 (tmt-80) cc_final: 0.7432 (tmt-80) REVERT: L 95 LEU cc_start: 0.7476 (tp) cc_final: 0.7072 (tp) REVERT: L 99 ILE cc_start: 0.7735 (pt) cc_final: 0.6780 (pt) REVERT: L 104 LEU cc_start: 0.7990 (mt) cc_final: 0.7706 (mt) REVERT: L 105 LYS cc_start: 0.8022 (mmmt) cc_final: 0.7550 (mmmt) REVERT: L 107 ARG cc_start: 0.8271 (tpp-160) cc_final: 0.8045 (tpp-160) REVERT: M 17 LYS cc_start: 0.8316 (mttp) cc_final: 0.7798 (mttp) REVERT: M 67 LYS cc_start: 0.8089 (tttt) cc_final: 0.7600 (ttmt) REVERT: M 104 LEU cc_start: 0.7985 (mt) cc_final: 0.7348 (mt) REVERT: M 108 ASN cc_start: 0.7796 (m-40) cc_final: 0.7338 (m-40) REVERT: N 12 ASP cc_start: 0.6563 (p0) cc_final: 0.6251 (p0) REVERT: N 13 LEU cc_start: 0.8287 (pp) cc_final: 0.7250 (pp) REVERT: N 17 LYS cc_start: 0.8306 (mttp) cc_final: 0.8064 (mttp) REVERT: N 29 CYS cc_start: 0.6850 (m) cc_final: 0.5947 (p) REVERT: N 41 LEU cc_start: 0.7511 (mp) cc_final: 0.7302 (mp) REVERT: N 42 ARG cc_start: 0.8050 (mmm-85) cc_final: 0.7332 (ttt90) REVERT: N 61 SER cc_start: 0.8131 (t) cc_final: 0.7460 (t) REVERT: N 67 LYS cc_start: 0.7841 (tttt) cc_final: 0.7128 (ttmt) REVERT: N 84 GLU cc_start: 0.6687 (tp30) cc_final: 0.6387 (tp30) REVERT: N 88 ARG cc_start: 0.7128 (mtt-85) cc_final: 0.6501 (mtt-85) REVERT: N 107 ARG cc_start: 0.8113 (tpp-160) cc_final: 0.7883 (tpp-160) REVERT: O 17 LYS cc_start: 0.8206 (mptt) cc_final: 0.7905 (mptt) REVERT: O 48 SER cc_start: 0.6373 (t) cc_final: 0.6024 (t) REVERT: O 67 LYS cc_start: 0.7358 (tttt) cc_final: 0.6997 (mtpp) REVERT: O 71 TYR cc_start: 0.7532 (m-80) cc_final: 0.7328 (m-80) REVERT: O 84 GLU cc_start: 0.6906 (tp30) cc_final: 0.6636 (tp30) REVERT: O 99 ILE cc_start: 0.7231 (pt) cc_final: 0.7017 (pt) REVERT: O 107 ARG cc_start: 0.7498 (mmp-170) cc_final: 0.7264 (mmp-170) REVERT: P 15 GLU cc_start: 0.7342 (mt-10) cc_final: 0.7080 (mt-10) REVERT: P 35 GLU cc_start: 0.7390 (pm20) cc_final: 0.7042 (pm20) REVERT: P 42 ARG cc_start: 0.8352 (mmm-85) cc_final: 0.7965 (ttt90) REVERT: P 45 LYS cc_start: 0.5017 (ptpt) cc_final: 0.4549 (ptpp) REVERT: P 54 GLU cc_start: 0.7651 (tt0) cc_final: 0.6911 (tt0) REVERT: P 61 SER cc_start: 0.8256 (p) cc_final: 0.7671 (t) REVERT: P 62 ARG cc_start: 0.7832 (ttt180) cc_final: 0.7472 (ttt180) REVERT: P 67 LYS cc_start: 0.7449 (tttt) cc_final: 0.7124 (tttm) REVERT: P 71 TYR cc_start: 0.7565 (m-80) cc_final: 0.6992 (m-80) REVERT: P 77 LYS cc_start: 0.7605 (tttt) cc_final: 0.7183 (ttmm) REVERT: P 95 LEU cc_start: 0.7338 (tp) cc_final: 0.7015 (tp) REVERT: P 107 ARG cc_start: 0.7851 (tpp-160) cc_final: 0.7598 (tpp-160) REVERT: P 108 ASN cc_start: 0.7845 (m-40) cc_final: 0.7488 (m-40) REVERT: Q 15 GLU cc_start: 0.7720 (mt-10) cc_final: 0.7482 (mt-10) REVERT: Q 36 ARG cc_start: 0.7295 (ptt90) cc_final: 0.7068 (ptt90) REVERT: Q 42 ARG cc_start: 0.8629 (mmm-85) cc_final: 0.7912 (tmt-80) REVERT: Q 53 GLU cc_start: 0.7087 (mp0) cc_final: 0.6748 (mt-10) REVERT: Q 61 SER cc_start: 0.8464 (m) cc_final: 0.7450 (p) REVERT: Q 67 LYS cc_start: 0.7843 (tttt) cc_final: 0.7631 (ttmm) REVERT: Q 82 LEU cc_start: 0.7129 (mm) cc_final: 0.6824 (mm) REVERT: Q 85 SER cc_start: 0.7963 (m) cc_final: 0.7667 (p) REVERT: Q 86 ILE cc_start: 0.7866 (mt) cc_final: 0.7619 (mm) REVERT: Q 95 LEU cc_start: 0.7220 (tp) cc_final: 0.6891 (tp) REVERT: Q 106 LEU cc_start: 0.8097 (tp) cc_final: 0.7841 (tp) REVERT: Q 107 ARG cc_start: 0.7618 (tpp-160) cc_final: 0.6988 (tpp-160) REVERT: Q 111 LEU cc_start: 0.8137 (mt) cc_final: 0.7877 (mt) REVERT: R 17 LYS cc_start: 0.8486 (mttp) cc_final: 0.8122 (mmmt) REVERT: R 22 GLU cc_start: 0.7591 (tp30) cc_final: 0.7172 (tp30) REVERT: R 29 CYS cc_start: 0.6805 (m) cc_final: 0.5942 (t) REVERT: R 35 GLU cc_start: 0.7251 (mp0) cc_final: 0.7035 (mp0) REVERT: R 67 LYS cc_start: 0.8046 (tttt) cc_final: 0.7541 (ttmm) REVERT: R 68 LEU cc_start: 0.8103 (tp) cc_final: 0.7665 (tt) REVERT: R 105 LYS cc_start: 0.7965 (mmmt) cc_final: 0.7736 (mmmt) REVERT: R 107 ARG cc_start: 0.7670 (tpp-160) cc_final: 0.7082 (tpp-160) REVERT: S 18 LYS cc_start: 0.8321 (tttp) cc_final: 0.7942 (ttmm) REVERT: S 29 CYS cc_start: 0.7222 (p) cc_final: 0.6913 (p) REVERT: S 48 SER cc_start: 0.6885 (t) cc_final: 0.6615 (t) REVERT: S 49 ARG cc_start: 0.6164 (ttt-90) cc_final: 0.5824 (ttt-90) REVERT: S 108 ASN cc_start: 0.8038 (m-40) cc_final: 0.7619 (t0) REVERT: T 16 VAL cc_start: 0.8248 (m) cc_final: 0.7955 (p) REVERT: T 22 GLU cc_start: 0.7628 (tp30) cc_final: 0.7394 (tp30) REVERT: T 42 ARG cc_start: 0.8431 (mmm-85) cc_final: 0.7890 (ttp80) REVERT: T 47 LEU cc_start: 0.6450 (mm) cc_final: 0.5988 (mt) REVERT: T 53 GLU cc_start: 0.7025 (mp0) cc_final: 0.6702 (mp0) REVERT: T 61 SER cc_start: 0.8563 (m) cc_final: 0.8177 (m) REVERT: T 67 LYS cc_start: 0.8132 (tttt) cc_final: 0.7735 (ttmm) REVERT: T 80 ASP cc_start: 0.8635 (m-30) cc_final: 0.8340 (m-30) REVERT: T 107 ARG cc_start: 0.7705 (tpp-160) cc_final: 0.7011 (tpp-160) REVERT: T 110 LYS cc_start: 0.8745 (tttp) cc_final: 0.8429 (tttt) REVERT: T 112 GLU cc_start: 0.8011 (mm-30) cc_final: 0.7724 (mm-30) REVERT: U 17 LYS cc_start: 0.8482 (mttp) cc_final: 0.8250 (mtpp) REVERT: U 18 LYS cc_start: 0.8158 (mtmt) cc_final: 0.7924 (mtmt) REVERT: U 25 ARG cc_start: 0.7482 (tpp80) cc_final: 0.7257 (tpt-90) REVERT: U 35 GLU cc_start: 0.6982 (mp0) cc_final: 0.6720 (mp0) REVERT: U 42 ARG cc_start: 0.8004 (mmm-85) cc_final: 0.7318 (ttt90) REVERT: U 48 SER cc_start: 0.6768 (t) cc_final: 0.6424 (p) REVERT: U 102 GLU cc_start: 0.7236 (tp30) cc_final: 0.6274 (tp30) REVERT: U 105 LYS cc_start: 0.8154 (mmmt) cc_final: 0.7590 (mmmt) REVERT: U 107 ARG cc_start: 0.7901 (tpp-160) cc_final: 0.7172 (tpp-160) REVERT: U 108 ASN cc_start: 0.8177 (m-40) cc_final: 0.7876 (t0) REVERT: U 110 LYS cc_start: 0.8558 (ttmt) cc_final: 0.8218 (ttmt) REVERT: V 42 ARG cc_start: 0.8159 (mmm-85) cc_final: 0.7448 (ttt90) REVERT: V 77 LYS cc_start: 0.8115 (mtmm) cc_final: 0.7808 (mtpp) REVERT: V 107 ARG cc_start: 0.7768 (tpp-160) cc_final: 0.6846 (tpp-160) REVERT: V 111 LEU cc_start: 0.8412 (mm) cc_final: 0.8157 (mm) outliers start: 1 outliers final: 0 residues processed: 1641 average time/residue: 0.2287 time to fit residues: 573.5028 Evaluate side-chains 1596 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1596 time to evaluate : 1.370 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 373 optimal weight: 0.9980 chunk 58 optimal weight: 3.9990 chunk 122 optimal weight: 0.8980 chunk 98 optimal weight: 1.9990 chunk 218 optimal weight: 10.0000 chunk 109 optimal weight: 2.9990 chunk 227 optimal weight: 0.9990 chunk 221 optimal weight: 2.9990 chunk 3 optimal weight: 10.0000 chunk 48 optimal weight: 20.0000 chunk 331 optimal weight: 1.9990 overall best weight: 1.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 113 HIS ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 23 ASN ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 73 GLN Q 108 ASN ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 HIS ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4209 r_free = 0.4209 target = 0.177248 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3753 r_free = 0.3753 target = 0.143539 restraints weight = 67346.558| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3822 r_free = 0.3822 target = 0.148310 restraints weight = 36886.961| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3867 r_free = 0.3867 target = 0.151584 restraints weight = 23397.052| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 30)----------------| | r_work = 0.3896 r_free = 0.3896 target = 0.153746 restraints weight = 16342.895| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3917 r_free = 0.3917 target = 0.155356 restraints weight = 12586.080| |-----------------------------------------------------------------------------| r_work (final): 0.3906 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6436 moved from start: 0.4203 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.058 34826 Z= 0.152 Angle : 0.725 10.696 46662 Z= 0.383 Chirality : 0.045 0.195 5478 Planarity : 0.004 0.056 5962 Dihedral : 7.529 89.523 4642 Min Nonbonded Distance : 2.483 Molprobity Statistics. All-atom Clashscore : 14.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.59 % Favored : 92.41 % Rotamer: Outliers : 0.23 % Allowed : 4.11 % Favored : 95.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.65 (0.14), residues: 4136 helix: 0.13 (0.10), residues: 2992 sheet: None (None), residues: 0 loop : -1.73 (0.20), residues: 1144 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG D 88 TYR 0.021 0.002 TYR S 27 PHE 0.028 0.003 PHE G 94 TRP 0.018 0.002 TRP e 54 HIS 0.009 0.001 HIS R 37 Details of bonding type rmsd covalent geometry : bond 0.00305 (34804) covalent geometry : angle 0.72556 (46618) SS BOND : bond 0.00215 ( 22) SS BOND : angle 0.57117 ( 44) hydrogen bonds : bond 0.04530 ( 1826) hydrogen bonds : angle 5.36055 ( 5478) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1638 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 9 poor density : 1629 time to evaluate : 1.347 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 59 GLU cc_start: 0.7271 (mp0) cc_final: 0.7016 (mp0) REVERT: b 75 GLU cc_start: 0.6947 (mp0) cc_final: 0.6567 (mp0) REVERT: b 79 LEU cc_start: 0.6934 (mt) cc_final: 0.6714 (mt) REVERT: b 85 GLU cc_start: 0.6184 (mm-30) cc_final: 0.5959 (mm-30) REVERT: b 94 LYS cc_start: 0.8292 (mmtt) cc_final: 0.8082 (mmtt) REVERT: b 96 MET cc_start: 0.7838 (mtp) cc_final: 0.7619 (mtp) REVERT: b 113 MET cc_start: 0.6472 (mmm) cc_final: 0.5669 (mmm) REVERT: c 45 LEU cc_start: 0.8808 (mt) cc_final: 0.8545 (mt) REVERT: c 75 GLU cc_start: 0.6610 (mp0) cc_final: 0.6316 (mp0) REVERT: c 79 LEU cc_start: 0.7196 (mt) cc_final: 0.6915 (mt) REVERT: c 94 LYS cc_start: 0.7953 (mmtt) cc_final: 0.7648 (mmtt) REVERT: c 96 MET cc_start: 0.7541 (mtp) cc_final: 0.7224 (mtp) REVERT: c 113 MET cc_start: 0.5824 (mmm) cc_final: 0.5613 (mmm) REVERT: d 94 LYS cc_start: 0.8237 (mmtt) cc_final: 0.7954 (mmtt) REVERT: e 96 MET cc_start: 0.6886 (mtm) cc_final: 0.6658 (mtm) REVERT: e 113 MET cc_start: 0.6769 (mmm) cc_final: 0.6320 (mmm) REVERT: f 96 MET cc_start: 0.7355 (mtp) cc_final: 0.7109 (mtp) REVERT: f 113 MET cc_start: 0.6756 (mmm) cc_final: 0.6126 (mmm) REVERT: g 33 LEU cc_start: 0.7126 (mt) cc_final: 0.6919 (mt) REVERT: g 54 TRP cc_start: 0.7609 (p-90) cc_final: 0.7236 (p-90) REVERT: g 96 MET cc_start: 0.7102 (mtp) cc_final: 0.6820 (mtp) REVERT: h 35 GLU cc_start: 0.7587 (tp30) cc_final: 0.7204 (tp30) REVERT: h 72 LEU cc_start: 0.7111 (tp) cc_final: 0.6908 (tp) REVERT: i 44 LEU cc_start: 0.8158 (tp) cc_final: 0.7935 (tp) REVERT: i 92 LEU cc_start: 0.8502 (tp) cc_final: 0.8213 (tp) REVERT: i 96 MET cc_start: 0.7224 (mtm) cc_final: 0.6990 (mtm) REVERT: i 105 GLU cc_start: 0.8280 (mt-10) cc_final: 0.8041 (pt0) REVERT: j 40 ARG cc_start: 0.8049 (tpp80) cc_final: 0.7397 (tpp80) REVERT: j 75 GLU cc_start: 0.6538 (mp0) cc_final: 0.6226 (mp0) REVERT: j 92 LEU cc_start: 0.7736 (tp) cc_final: 0.7528 (tp) REVERT: j 94 LYS cc_start: 0.8111 (mmmt) cc_final: 0.7766 (mmmt) REVERT: j 110 LEU cc_start: 0.8532 (mt) cc_final: 0.8330 (mt) REVERT: k 40 ARG cc_start: 0.8047 (tpp80) cc_final: 0.7741 (tpp80) REVERT: k 57 LEU cc_start: 0.7552 (tp) cc_final: 0.7335 (tp) REVERT: k 109 PHE cc_start: 0.6961 (t80) cc_final: 0.5736 (t80) REVERT: l 37 LEU cc_start: 0.8257 (mt) cc_final: 0.8051 (mt) REVERT: l 40 ARG cc_start: 0.7962 (tpp80) cc_final: 0.7318 (tpp80) REVERT: m 75 GLU cc_start: 0.7264 (mp0) cc_final: 0.6567 (mp0) REVERT: m 79 LEU cc_start: 0.7623 (mt) cc_final: 0.7303 (mt) REVERT: n 35 GLU cc_start: 0.6958 (tp30) cc_final: 0.6576 (tp30) REVERT: n 113 MET cc_start: 0.7721 (tpt) cc_final: 0.7282 (tpt) REVERT: o 79 LEU cc_start: 0.7437 (mt) cc_final: 0.6853 (mt) REVERT: o 82 LEU cc_start: 0.7418 (mt) cc_final: 0.7141 (mt) REVERT: o 94 LYS cc_start: 0.7765 (mmtt) cc_final: 0.7524 (mmtt) REVERT: o 109 PHE cc_start: 0.7268 (t80) cc_final: 0.6234 (t80) REVERT: o 110 LEU cc_start: 0.8052 (mt) cc_final: 0.7824 (mt) REVERT: o 113 MET cc_start: 0.7460 (mmm) cc_final: 0.6394 (mmm) REVERT: p 113 MET cc_start: 0.8321 (tpt) cc_final: 0.7676 (tpt) REVERT: q 82 LEU cc_start: 0.8219 (mt) cc_final: 0.7999 (mt) REVERT: q 94 LYS cc_start: 0.7672 (mmtt) cc_final: 0.7192 (mmtt) REVERT: r 74 LEU cc_start: 0.7783 (mt) cc_final: 0.7564 (mt) REVERT: r 94 LYS cc_start: 0.7718 (mmtt) cc_final: 0.7484 (mmtt) REVERT: r 113 MET cc_start: 0.6850 (mmm) cc_final: 0.6433 (mmm) REVERT: s 74 LEU cc_start: 0.8019 (mt) cc_final: 0.7766 (mt) REVERT: s 93 LEU cc_start: 0.8288 (mp) cc_final: 0.7842 (mp) REVERT: s 94 LYS cc_start: 0.8186 (mmtt) cc_final: 0.7775 (mmtt) REVERT: s 96 MET cc_start: 0.7699 (mtp) cc_final: 0.7273 (mtm) REVERT: s 113 MET cc_start: 0.7332 (mmm) cc_final: 0.6771 (mmm) REVERT: t 72 LEU cc_start: 0.7455 (tp) cc_final: 0.7149 (tp) REVERT: t 94 LYS cc_start: 0.8259 (mmtt) cc_final: 0.8022 (mmtm) REVERT: u 39 ARG cc_start: 0.7871 (mtt-85) cc_final: 0.7515 (mtt-85) REVERT: u 74 LEU cc_start: 0.7958 (mt) cc_final: 0.7673 (mt) REVERT: u 96 MET cc_start: 0.7674 (mtp) cc_final: 0.7281 (mtp) REVERT: u 113 MET cc_start: 0.6883 (mmm) cc_final: 0.5958 (mmm) REVERT: v 79 LEU cc_start: 0.6949 (mt) cc_final: 0.6590 (mt) REVERT: v 113 MET cc_start: 0.7082 (mmm) cc_final: 0.6562 (mmm) REVERT: A 13 LEU cc_start: 0.7901 (pp) cc_final: 0.7566 (mp) REVERT: A 15 GLU cc_start: 0.7667 (mt-10) cc_final: 0.7350 (mt-10) REVERT: A 18 LYS cc_start: 0.8356 (ttmm) cc_final: 0.8073 (ttmm) REVERT: A 23 ASN cc_start: 0.8072 (m-40) cc_final: 0.7790 (m-40) REVERT: A 67 LYS cc_start: 0.7646 (tttt) cc_final: 0.7260 (ttmt) REVERT: A 71 TYR cc_start: 0.7530 (m-80) cc_final: 0.7075 (m-80) REVERT: A 74 GLU cc_start: 0.7520 (mt-10) cc_final: 0.7278 (mt-10) REVERT: A 79 LEU cc_start: 0.7472 (mt) cc_final: 0.7261 (mt) REVERT: A 80 ASP cc_start: 0.7841 (m-30) cc_final: 0.7640 (m-30) REVERT: A 84 GLU cc_start: 0.6011 (tp30) cc_final: 0.5116 (tp30) REVERT: A 102 GLU cc_start: 0.5866 (tp30) cc_final: 0.5642 (tp30) REVERT: A 108 ASN cc_start: 0.8129 (m-40) cc_final: 0.7647 (m-40) REVERT: B 12 ASP cc_start: 0.7902 (p0) cc_final: 0.7478 (p0) REVERT: B 15 GLU cc_start: 0.7475 (mt-10) cc_final: 0.7107 (mt-10) REVERT: B 24 LEU cc_start: 0.8499 (tp) cc_final: 0.8280 (mm) REVERT: B 29 CYS cc_start: 0.8217 (m) cc_final: 0.7169 (p) REVERT: B 37 HIS cc_start: 0.7301 (m170) cc_final: 0.7004 (m170) REVERT: B 42 ARG cc_start: 0.7594 (mtp-110) cc_final: 0.6571 (mmt180) REVERT: B 81 THR cc_start: 0.7739 (m) cc_final: 0.7528 (m) REVERT: B 84 GLU cc_start: 0.6838 (tp30) cc_final: 0.6128 (tp30) REVERT: B 87 ARG cc_start: 0.7624 (ttp80) cc_final: 0.7371 (ttp80) REVERT: B 88 ARG cc_start: 0.6912 (mtt-85) cc_final: 0.6176 (mtt-85) REVERT: B 106 LEU cc_start: 0.8733 (tp) cc_final: 0.8389 (tp) REVERT: B 108 ASN cc_start: 0.8117 (m-40) cc_final: 0.7686 (m-40) REVERT: C 29 CYS cc_start: 0.8006 (m) cc_final: 0.7273 (p) REVERT: C 36 ARG cc_start: 0.7523 (mpt180) cc_final: 0.7252 (mpt180) REVERT: C 53 GLU cc_start: 0.7446 (mp0) cc_final: 0.6493 (mp0) REVERT: C 62 ARG cc_start: 0.7716 (ttm170) cc_final: 0.7454 (ttp80) REVERT: C 67 LYS cc_start: 0.7544 (tttt) cc_final: 0.7140 (ttmt) REVERT: C 107 ARG cc_start: 0.7681 (mmp-170) cc_final: 0.7319 (mmp-170) REVERT: C 108 ASN cc_start: 0.7944 (m-40) cc_final: 0.7494 (m-40) REVERT: C 110 LYS cc_start: 0.8259 (tttp) cc_final: 0.7019 (ttmm) REVERT: D 23 ASN cc_start: 0.8030 (m-40) cc_final: 0.7781 (m-40) REVERT: D 67 LYS cc_start: 0.7656 (tppp) cc_final: 0.7410 (tppp) REVERT: D 74 GLU cc_start: 0.6944 (mt-10) cc_final: 0.6597 (mt-10) REVERT: D 77 LYS cc_start: 0.6920 (mmmm) cc_final: 0.6527 (mmmm) REVERT: D 79 LEU cc_start: 0.7342 (mt) cc_final: 0.7116 (mt) REVERT: D 80 ASP cc_start: 0.7728 (m-30) cc_final: 0.7436 (m-30) REVERT: D 87 ARG cc_start: 0.7781 (ttp80) cc_final: 0.7367 (ttp80) REVERT: D 102 GLU cc_start: 0.7318 (tt0) cc_final: 0.7062 (tt0) REVERT: D 104 LEU cc_start: 0.7622 (mt) cc_final: 0.7310 (mt) REVERT: D 105 LYS cc_start: 0.7393 (mmmt) cc_final: 0.6872 (mmmt) REVERT: D 108 ASN cc_start: 0.8006 (m-40) cc_final: 0.7604 (m-40) REVERT: E 15 GLU cc_start: 0.7659 (mt-10) cc_final: 0.7300 (mt-10) REVERT: E 22 GLU cc_start: 0.7476 (tp30) cc_final: 0.6605 (tp30) REVERT: E 23 ASN cc_start: 0.8107 (m-40) cc_final: 0.7853 (m-40) REVERT: E 28 LEU cc_start: 0.7780 (tp) cc_final: 0.7538 (tp) REVERT: E 29 CYS cc_start: 0.8009 (m) cc_final: 0.7392 (p) REVERT: E 35 GLU cc_start: 0.7241 (pm20) cc_final: 0.6866 (pm20) REVERT: E 49 ARG cc_start: 0.7186 (ptm160) cc_final: 0.6948 (ptm160) REVERT: E 73 GLN cc_start: 0.7345 (mt0) cc_final: 0.7127 (mt0) REVERT: E 105 LYS cc_start: 0.7440 (mmmt) cc_final: 0.6810 (mmmt) REVERT: E 112 GLU cc_start: 0.7776 (mm-30) cc_final: 0.7502 (mm-30) REVERT: F 15 GLU cc_start: 0.7504 (mt-10) cc_final: 0.7249 (mt-10) REVERT: F 18 LYS cc_start: 0.8322 (mtmt) cc_final: 0.7985 (mtmt) REVERT: F 22 GLU cc_start: 0.7287 (mm-30) cc_final: 0.6476 (mm-30) REVERT: F 29 CYS cc_start: 0.7495 (m) cc_final: 0.6679 (p) REVERT: F 38 PHE cc_start: 0.6658 (m-80) cc_final: 0.5971 (m-80) REVERT: F 55 ILE cc_start: 0.8736 (mt) cc_final: 0.8462 (mm) REVERT: F 62 ARG cc_start: 0.7658 (ttt90) cc_final: 0.7428 (ttm170) REVERT: F 74 GLU cc_start: 0.6688 (mt-10) cc_final: 0.6446 (mt-10) REVERT: F 80 ASP cc_start: 0.7595 (m-30) cc_final: 0.7247 (m-30) REVERT: F 84 GLU cc_start: 0.7166 (tp30) cc_final: 0.6786 (tp30) REVERT: F 105 LYS cc_start: 0.8040 (mmmt) cc_final: 0.7388 (mmmt) REVERT: G 16 VAL cc_start: 0.8727 (m) cc_final: 0.8476 (p) REVERT: G 37 HIS cc_start: 0.7176 (m90) cc_final: 0.6641 (m170) REVERT: G 74 GLU cc_start: 0.6663 (mt-10) cc_final: 0.6423 (mt-10) REVERT: G 84 GLU cc_start: 0.7052 (pp20) cc_final: 0.6523 (pp20) REVERT: G 108 ASN cc_start: 0.7698 (m-40) cc_final: 0.7440 (m-40) REVERT: H 18 LYS cc_start: 0.8486 (ttmt) cc_final: 0.8255 (ttmm) REVERT: H 29 CYS cc_start: 0.7839 (m) cc_final: 0.6624 (p) REVERT: H 54 GLU cc_start: 0.7441 (tt0) cc_final: 0.7061 (tt0) REVERT: H 108 ASN cc_start: 0.7541 (m-40) cc_final: 0.6973 (m-40) REVERT: I 12 ASP cc_start: 0.6476 (p0) cc_final: 0.6157 (p0) REVERT: I 13 LEU cc_start: 0.8004 (pp) cc_final: 0.7702 (pp) REVERT: I 61 SER cc_start: 0.8238 (t) cc_final: 0.8015 (t) REVERT: I 106 LEU cc_start: 0.8442 (tp) cc_final: 0.8180 (tp) REVERT: J 12 ASP cc_start: 0.7083 (p0) cc_final: 0.6750 (p0) REVERT: J 15 GLU cc_start: 0.7413 (mt-10) cc_final: 0.7205 (mt-10) REVERT: J 17 LYS cc_start: 0.8368 (mttm) cc_final: 0.7982 (mttm) REVERT: J 29 CYS cc_start: 0.7500 (m) cc_final: 0.7129 (p) REVERT: J 35 GLU cc_start: 0.6943 (mp0) cc_final: 0.6494 (mp0) REVERT: J 53 GLU cc_start: 0.7341 (mm-30) cc_final: 0.7087 (mm-30) REVERT: J 58 ARG cc_start: 0.6592 (ptp-110) cc_final: 0.5847 (ptp-110) REVERT: J 79 LEU cc_start: 0.7297 (mt) cc_final: 0.7093 (mt) REVERT: J 101 ASP cc_start: 0.7294 (t0) cc_final: 0.6965 (t0) REVERT: J 104 LEU cc_start: 0.8022 (mt) cc_final: 0.7599 (mt) REVERT: J 107 ARG cc_start: 0.8023 (tpp-160) cc_final: 0.7534 (tpp-160) REVERT: J 108 ASN cc_start: 0.7667 (m-40) cc_final: 0.6971 (m-40) REVERT: K 15 GLU cc_start: 0.7731 (mt-10) cc_final: 0.7526 (mt-10) REVERT: K 18 LYS cc_start: 0.8192 (mtmt) cc_final: 0.7923 (mtmt) REVERT: K 105 LYS cc_start: 0.7717 (mmmt) cc_final: 0.7374 (mmmt) REVERT: L 67 LYS cc_start: 0.8267 (tttt) cc_final: 0.7595 (ttmt) REVERT: L 80 ASP cc_start: 0.7398 (m-30) cc_final: 0.7104 (m-30) REVERT: L 83 VAL cc_start: 0.8192 (t) cc_final: 0.7912 (t) REVERT: L 84 GLU cc_start: 0.7003 (tp30) cc_final: 0.6651 (tp30) REVERT: L 87 ARG cc_start: 0.7710 (tmt-80) cc_final: 0.7297 (ttp80) REVERT: L 88 ARG cc_start: 0.7063 (mtt-85) cc_final: 0.6853 (mtt-85) REVERT: L 99 ILE cc_start: 0.7713 (pt) cc_final: 0.7502 (pt) REVERT: L 104 LEU cc_start: 0.7965 (mt) cc_final: 0.7714 (mt) REVERT: L 105 LYS cc_start: 0.7835 (mmmt) cc_final: 0.7475 (mmmt) REVERT: M 17 LYS cc_start: 0.8459 (mttp) cc_final: 0.7879 (mttp) REVERT: M 38 PHE cc_start: 0.6290 (m-80) cc_final: 0.5894 (m-80) REVERT: M 67 LYS cc_start: 0.8147 (tttt) cc_final: 0.7632 (ttmt) REVERT: M 95 LEU cc_start: 0.7516 (tp) cc_final: 0.7291 (tp) REVERT: M 101 ASP cc_start: 0.7239 (m-30) cc_final: 0.6904 (m-30) REVERT: M 104 LEU cc_start: 0.8010 (mt) cc_final: 0.7523 (mt) REVERT: M 108 ASN cc_start: 0.7929 (m-40) cc_final: 0.7351 (m-40) REVERT: N 12 ASP cc_start: 0.6599 (p0) cc_final: 0.6288 (p0) REVERT: N 13 LEU cc_start: 0.8389 (pp) cc_final: 0.7368 (pp) REVERT: N 15 GLU cc_start: 0.7448 (mt-10) cc_final: 0.7240 (mt-10) REVERT: N 17 LYS cc_start: 0.8373 (mttp) cc_final: 0.8153 (mttp) REVERT: N 29 CYS cc_start: 0.7045 (m) cc_final: 0.5666 (p) REVERT: N 42 ARG cc_start: 0.7974 (ttt-90) cc_final: 0.7155 (ttt90) REVERT: N 50 GLU cc_start: 0.6843 (tt0) cc_final: 0.6583 (tt0) REVERT: N 61 SER cc_start: 0.7876 (t) cc_final: 0.7156 (t) REVERT: N 67 LYS cc_start: 0.7768 (tttt) cc_final: 0.6913 (ttpt) REVERT: N 71 TYR cc_start: 0.7451 (m-10) cc_final: 0.7241 (m-80) REVERT: N 84 GLU cc_start: 0.6595 (tp30) cc_final: 0.6366 (tp30) REVERT: N 88 ARG cc_start: 0.7189 (mtt-85) cc_final: 0.6564 (mtt-85) REVERT: N 105 LYS cc_start: 0.8095 (mmmt) cc_final: 0.7683 (mmmt) REVERT: N 107 ARG cc_start: 0.8099 (tpp-160) cc_final: 0.7874 (tpp-160) REVERT: O 17 LYS cc_start: 0.8229 (mptt) cc_final: 0.7937 (mptt) REVERT: O 42 ARG cc_start: 0.7955 (tmt-80) cc_final: 0.7658 (tmt-80) REVERT: O 62 ARG cc_start: 0.7818 (ttt180) cc_final: 0.7150 (ttt180) REVERT: O 67 LYS cc_start: 0.7423 (tttt) cc_final: 0.6960 (mtpp) REVERT: O 99 ILE cc_start: 0.7421 (pt) cc_final: 0.7189 (pt) REVERT: O 107 ARG cc_start: 0.7470 (mmp-170) cc_final: 0.7183 (mmp-170) REVERT: P 15 GLU cc_start: 0.7526 (mt-10) cc_final: 0.7188 (mt-10) REVERT: P 42 ARG cc_start: 0.8253 (ttt-90) cc_final: 0.8045 (ttt90) REVERT: P 48 SER cc_start: 0.6501 (t) cc_final: 0.6075 (t) REVERT: P 61 SER cc_start: 0.8367 (p) cc_final: 0.8139 (t) REVERT: P 77 LYS cc_start: 0.7560 (tttt) cc_final: 0.7298 (ttmm) REVERT: P 88 ARG cc_start: 0.7994 (mtt-85) cc_final: 0.7581 (mtt-85) REVERT: P 95 LEU cc_start: 0.7768 (tp) cc_final: 0.7214 (tp) REVERT: P 107 ARG cc_start: 0.7945 (tpp-160) cc_final: 0.7647 (tpp-160) REVERT: P 108 ASN cc_start: 0.7865 (m-40) cc_final: 0.7565 (m-40) REVERT: Q 15 GLU cc_start: 0.7809 (mt-10) cc_final: 0.7517 (mt-10) REVERT: Q 24 LEU cc_start: 0.8086 (tp) cc_final: 0.7796 (tp) REVERT: Q 50 GLU cc_start: 0.7426 (tt0) cc_final: 0.7068 (tt0) REVERT: Q 54 GLU cc_start: 0.7287 (tt0) cc_final: 0.7055 (tt0) REVERT: Q 67 LYS cc_start: 0.7746 (tttt) cc_final: 0.7341 (ttmm) REVERT: Q 82 LEU cc_start: 0.7386 (mm) cc_final: 0.7148 (mm) REVERT: Q 102 GLU cc_start: 0.7867 (mm-30) cc_final: 0.7388 (mm-30) REVERT: Q 107 ARG cc_start: 0.7779 (tpp-160) cc_final: 0.7170 (tpp-160) REVERT: Q 111 LEU cc_start: 0.8078 (mt) cc_final: 0.7758 (mm) REVERT: R 17 LYS cc_start: 0.8547 (mttp) cc_final: 0.8141 (mmmt) REVERT: R 22 GLU cc_start: 0.7615 (tp30) cc_final: 0.7153 (tp30) REVERT: R 24 LEU cc_start: 0.8262 (tp) cc_final: 0.7970 (tp) REVERT: R 49 ARG cc_start: 0.6452 (ttt-90) cc_final: 0.6238 (ttt-90) REVERT: R 67 LYS cc_start: 0.8110 (tttt) cc_final: 0.7687 (ttmm) REVERT: R 69 LEU cc_start: 0.8036 (mt) cc_final: 0.7741 (mp) REVERT: R 74 GLU cc_start: 0.6837 (tp30) cc_final: 0.6352 (tp30) REVERT: R 88 ARG cc_start: 0.6080 (mtt-85) cc_final: 0.5831 (mtt-85) REVERT: R 107 ARG cc_start: 0.7708 (tpp-160) cc_final: 0.7212 (tpp-160) REVERT: S 18 LYS cc_start: 0.8272 (tttp) cc_final: 0.7858 (ttmm) REVERT: S 29 CYS cc_start: 0.7050 (p) cc_final: 0.6630 (p) REVERT: S 37 HIS cc_start: 0.6700 (m170) cc_final: 0.5947 (m170) REVERT: S 48 SER cc_start: 0.7208 (t) cc_final: 0.6924 (t) REVERT: S 105 LYS cc_start: 0.8255 (mmmt) cc_final: 0.8053 (mmmt) REVERT: S 108 ASN cc_start: 0.8063 (m-40) cc_final: 0.7441 (t0) REVERT: T 16 VAL cc_start: 0.8371 (m) cc_final: 0.8089 (p) REVERT: T 22 GLU cc_start: 0.7618 (tp30) cc_final: 0.7354 (tp30) REVERT: T 36 ARG cc_start: 0.7139 (ptt90) cc_final: 0.6614 (ptt90) REVERT: T 47 LEU cc_start: 0.6290 (mm) cc_final: 0.5782 (mt) REVERT: T 64 ARG cc_start: 0.7300 (mtm-85) cc_final: 0.6939 (mtm-85) REVERT: T 67 LYS cc_start: 0.8056 (tttt) cc_final: 0.7782 (ttmm) REVERT: T 77 LYS cc_start: 0.8296 (mtpp) cc_final: 0.7960 (mtpp) REVERT: T 105 LYS cc_start: 0.8285 (tptt) cc_final: 0.8023 (tptt) REVERT: T 107 ARG cc_start: 0.7733 (tpp-160) cc_final: 0.6877 (tpp-160) REVERT: T 110 LYS cc_start: 0.8792 (tttp) cc_final: 0.8006 (ttpt) REVERT: T 112 GLU cc_start: 0.8111 (mm-30) cc_final: 0.7775 (mm-30) REVERT: U 15 GLU cc_start: 0.7903 (mp0) cc_final: 0.7298 (mp0) REVERT: U 18 LYS cc_start: 0.8185 (mtmt) cc_final: 0.7732 (mtmt) REVERT: U 41 LEU cc_start: 0.8162 (mp) cc_final: 0.7907 (mp) REVERT: U 48 SER cc_start: 0.7143 (t) cc_final: 0.6791 (p) REVERT: U 64 ARG cc_start: 0.7837 (mtm180) cc_final: 0.7325 (mtm180) REVERT: U 79 LEU cc_start: 0.7806 (mt) cc_final: 0.7549 (mt) REVERT: U 102 GLU cc_start: 0.7206 (tp30) cc_final: 0.6479 (tp30) REVERT: U 105 LYS cc_start: 0.8257 (mmmt) cc_final: 0.7639 (mmmt) REVERT: U 107 ARG cc_start: 0.7873 (tpp-160) cc_final: 0.7146 (tpp-160) REVERT: U 108 ASN cc_start: 0.8110 (m-40) cc_final: 0.7814 (t0) REVERT: U 110 LYS cc_start: 0.8685 (ttmt) cc_final: 0.8215 (ttmt) REVERT: V 27 TYR cc_start: 0.7561 (t80) cc_final: 0.7297 (t80) REVERT: V 42 ARG cc_start: 0.7921 (ttt-90) cc_final: 0.7693 (ttt90) REVERT: V 77 LYS cc_start: 0.8173 (mtmm) cc_final: 0.7799 (mtpp) REVERT: V 104 LEU cc_start: 0.8496 (mt) cc_final: 0.8267 (mt) REVERT: V 105 LYS cc_start: 0.8376 (mmmt) cc_final: 0.8146 (mmmt) REVERT: V 107 ARG cc_start: 0.7896 (tpp-160) cc_final: 0.7182 (tpp-160) REVERT: V 110 LYS cc_start: 0.8730 (ptmt) cc_final: 0.8154 (ptmt) REVERT: V 111 LEU cc_start: 0.8550 (mm) cc_final: 0.8250 (mm) outliers start: 9 outliers final: 5 residues processed: 1636 average time/residue: 0.2306 time to fit residues: 577.2304 Evaluate side-chains 1600 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 1595 time to evaluate : 1.249 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 194 optimal weight: 0.7980 chunk 146 optimal weight: 5.9990 chunk 207 optimal weight: 1.9990 chunk 298 optimal weight: 7.9990 chunk 214 optimal weight: 0.9980 chunk 299 optimal weight: 0.7980 chunk 74 optimal weight: 7.9990 chunk 30 optimal weight: 4.9990 chunk 13 optimal weight: 0.6980 chunk 175 optimal weight: 2.9990 chunk 252 optimal weight: 3.9990 overall best weight: 1.0582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** q 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 37 HIS ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 23 ASN ** G 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 73 GLN H 37 HIS ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 108 ASN ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 37 HIS ** L 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 73 GLN P 37 HIS ** P 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 23 ASN ** T 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 HIS ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 73 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4227 r_free = 0.4227 target = 0.178853 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3776 r_free = 0.3776 target = 0.145831 restraints weight = 67329.626| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 24)----------------| | r_work = 0.3845 r_free = 0.3845 target = 0.150767 restraints weight = 37776.206| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3893 r_free = 0.3893 target = 0.154227 restraints weight = 24214.035| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3921 r_free = 0.3921 target = 0.156329 restraints weight = 16874.833| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 34)----------------| | r_work = 0.3946 r_free = 0.3946 target = 0.158255 restraints weight = 13013.303| |-----------------------------------------------------------------------------| r_work (final): 0.3928 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6394 moved from start: 0.4758 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 34826 Z= 0.132 Angle : 0.691 10.353 46662 Z= 0.362 Chirality : 0.044 0.198 5478 Planarity : 0.004 0.126 5962 Dihedral : 7.163 87.916 4642 Min Nonbonded Distance : 2.468 Molprobity Statistics. All-atom Clashscore : 13.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.33 % Favored : 92.67 % Rotamer: Outliers : 0.03 % Allowed : 3.52 % Favored : 96.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.42 (0.14), residues: 4136 helix: 0.41 (0.10), residues: 2970 sheet: None (None), residues: 0 loop : -1.96 (0.19), residues: 1166 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.018 0.001 ARG L 62 TYR 0.017 0.002 TYR P 27 PHE 0.034 0.003 PHE G 94 TRP 0.018 0.002 TRP g 54 HIS 0.010 0.001 HIS L 37 Details of bonding type rmsd covalent geometry : bond 0.00264 (34804) covalent geometry : angle 0.69148 (46618) SS BOND : bond 0.00280 ( 22) SS BOND : angle 0.53258 ( 44) hydrogen bonds : bond 0.03907 ( 1826) hydrogen bonds : angle 5.02780 ( 5478) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1619 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1618 time to evaluate : 1.207 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: b 75 GLU cc_start: 0.6989 (mp0) cc_final: 0.6627 (mp0) REVERT: b 79 LEU cc_start: 0.7006 (mt) cc_final: 0.6772 (mt) REVERT: b 85 GLU cc_start: 0.6279 (mm-30) cc_final: 0.6058 (mm-30) REVERT: b 96 MET cc_start: 0.7869 (mtp) cc_final: 0.7587 (mtp) REVERT: b 113 MET cc_start: 0.6525 (mmm) cc_final: 0.5768 (mmm) REVERT: c 45 LEU cc_start: 0.8794 (mt) cc_final: 0.8516 (mt) REVERT: c 75 GLU cc_start: 0.6710 (mp0) cc_final: 0.6373 (mp0) REVERT: c 79 LEU cc_start: 0.7183 (mt) cc_final: 0.6891 (mt) REVERT: c 94 LYS cc_start: 0.7921 (mmtt) cc_final: 0.7615 (mmtt) REVERT: c 96 MET cc_start: 0.7562 (mtp) cc_final: 0.7242 (mtp) REVERT: c 113 MET cc_start: 0.5731 (mmm) cc_final: 0.5508 (mmm) REVERT: d 94 LYS cc_start: 0.8390 (mmtt) cc_final: 0.8040 (mmtt) REVERT: d 96 MET cc_start: 0.7506 (mtp) cc_final: 0.7284 (mtp) REVERT: e 94 LYS cc_start: 0.8021 (mmtt) cc_final: 0.7483 (mmtt) REVERT: e 113 MET cc_start: 0.6787 (mmm) cc_final: 0.6307 (mmm) REVERT: f 96 MET cc_start: 0.7476 (mtp) cc_final: 0.7206 (mtp) REVERT: f 113 MET cc_start: 0.6726 (mmm) cc_final: 0.6132 (mmm) REVERT: g 35 GLU cc_start: 0.7336 (tp30) cc_final: 0.7055 (tp30) REVERT: g 96 MET cc_start: 0.6938 (mtp) cc_final: 0.6728 (mtp) REVERT: g 105 GLU cc_start: 0.8288 (mt-10) cc_final: 0.8006 (mt-10) REVERT: h 35 GLU cc_start: 0.7702 (tp30) cc_final: 0.7275 (tp30) REVERT: i 35 GLU cc_start: 0.7448 (tp30) cc_final: 0.7147 (tp30) REVERT: i 92 LEU cc_start: 0.8510 (tp) cc_final: 0.8220 (tp) REVERT: i 96 MET cc_start: 0.7194 (mtm) cc_final: 0.6979 (mtm) REVERT: i 105 GLU cc_start: 0.8265 (mt-10) cc_final: 0.8006 (pt0) REVERT: i 110 LEU cc_start: 0.8474 (mt) cc_final: 0.8139 (mt) REVERT: j 71 CYS cc_start: 0.7144 (p) cc_final: 0.6748 (p) REVERT: j 75 GLU cc_start: 0.6572 (mp0) cc_final: 0.6263 (mp0) REVERT: j 92 LEU cc_start: 0.7712 (tp) cc_final: 0.7510 (tp) REVERT: j 94 LYS cc_start: 0.8005 (mmmt) cc_final: 0.7726 (mmmt) REVERT: k 40 ARG cc_start: 0.7955 (tpp80) cc_final: 0.7693 (tpp80) REVERT: k 57 LEU cc_start: 0.7523 (tp) cc_final: 0.7284 (tp) REVERT: k 98 GLU cc_start: 0.6794 (mp0) cc_final: 0.6542 (mp0) REVERT: k 109 PHE cc_start: 0.6830 (t80) cc_final: 0.6031 (t80) REVERT: l 37 LEU cc_start: 0.8284 (mt) cc_final: 0.8064 (mt) REVERT: l 40 ARG cc_start: 0.7954 (tpp80) cc_final: 0.7331 (tpp80) REVERT: l 109 PHE cc_start: 0.7488 (t80) cc_final: 0.7226 (t80) REVERT: m 72 LEU cc_start: 0.6426 (tp) cc_final: 0.6154 (tp) REVERT: m 74 LEU cc_start: 0.8268 (mt) cc_final: 0.8022 (mt) REVERT: m 75 GLU cc_start: 0.7230 (mp0) cc_final: 0.6402 (mp0) REVERT: m 79 LEU cc_start: 0.7698 (mt) cc_final: 0.7348 (mt) REVERT: m 85 GLU cc_start: 0.8179 (mp0) cc_final: 0.7797 (mp0) REVERT: m 94 LYS cc_start: 0.8149 (tptt) cc_final: 0.7878 (tptt) REVERT: n 35 GLU cc_start: 0.7033 (tp30) cc_final: 0.6620 (tp30) REVERT: n 113 MET cc_start: 0.7890 (tpt) cc_final: 0.7261 (tpt) REVERT: o 79 LEU cc_start: 0.7504 (mt) cc_final: 0.7050 (mt) REVERT: o 94 LYS cc_start: 0.7791 (mmtt) cc_final: 0.7517 (mmtt) REVERT: p 93 LEU cc_start: 0.7282 (mp) cc_final: 0.7060 (mp) REVERT: p 113 MET cc_start: 0.8094 (tpt) cc_final: 0.7661 (tpt) REVERT: q 94 LYS cc_start: 0.7654 (mmtt) cc_final: 0.7179 (mmtt) REVERT: r 74 LEU cc_start: 0.7786 (mt) cc_final: 0.7524 (mt) REVERT: r 113 MET cc_start: 0.6697 (mmm) cc_final: 0.6396 (mmm) REVERT: s 74 LEU cc_start: 0.8101 (mt) cc_final: 0.7826 (mt) REVERT: s 93 LEU cc_start: 0.8280 (mp) cc_final: 0.7743 (mp) REVERT: s 94 LYS cc_start: 0.8262 (mmtt) cc_final: 0.7803 (mmtt) REVERT: s 96 MET cc_start: 0.7836 (mtp) cc_final: 0.7466 (mtm) REVERT: s 113 MET cc_start: 0.7343 (mmm) cc_final: 0.6798 (mmm) REVERT: t 113 MET cc_start: 0.7970 (tpt) cc_final: 0.7348 (tpt) REVERT: u 39 ARG cc_start: 0.7841 (mtt-85) cc_final: 0.7482 (mtt-85) REVERT: u 74 LEU cc_start: 0.7964 (mt) cc_final: 0.7743 (mt) REVERT: u 79 LEU cc_start: 0.7206 (mt) cc_final: 0.7004 (mt) REVERT: u 96 MET cc_start: 0.7746 (mtp) cc_final: 0.7413 (ptp) REVERT: u 113 MET cc_start: 0.7001 (mmm) cc_final: 0.6081 (mmm) REVERT: v 54 TRP cc_start: 0.8000 (p-90) cc_final: 0.7768 (p-90) REVERT: v 79 LEU cc_start: 0.6796 (mt) cc_final: 0.6442 (mt) REVERT: v 113 MET cc_start: 0.7108 (mmm) cc_final: 0.6640 (mmm) REVERT: A 13 LEU cc_start: 0.7854 (pp) cc_final: 0.7568 (mp) REVERT: A 15 GLU cc_start: 0.7648 (mt-10) cc_final: 0.7306 (mt-10) REVERT: A 18 LYS cc_start: 0.8328 (ttmm) cc_final: 0.8070 (ttmm) REVERT: A 23 ASN cc_start: 0.8003 (m-40) cc_final: 0.7744 (m-40) REVERT: A 56 SER cc_start: 0.8455 (m) cc_final: 0.8142 (p) REVERT: A 67 LYS cc_start: 0.7593 (tttt) cc_final: 0.7257 (ttmt) REVERT: A 74 GLU cc_start: 0.7524 (mt-10) cc_final: 0.7290 (mt-10) REVERT: A 79 LEU cc_start: 0.7594 (mt) cc_final: 0.7198 (mt) REVERT: A 80 ASP cc_start: 0.7896 (m-30) cc_final: 0.7679 (m-30) REVERT: A 87 ARG cc_start: 0.7418 (ttp80) cc_final: 0.6683 (ttp80) REVERT: A 102 GLU cc_start: 0.6068 (tp30) cc_final: 0.5762 (tp30) REVERT: A 108 ASN cc_start: 0.8177 (m-40) cc_final: 0.7691 (m-40) REVERT: B 12 ASP cc_start: 0.7867 (p0) cc_final: 0.7397 (p0) REVERT: B 15 GLU cc_start: 0.7398 (mt-10) cc_final: 0.7089 (mt-10) REVERT: B 22 GLU cc_start: 0.7665 (tp30) cc_final: 0.6884 (tp30) REVERT: B 24 LEU cc_start: 0.8498 (tp) cc_final: 0.8267 (mm) REVERT: B 28 LEU cc_start: 0.7117 (tp) cc_final: 0.6809 (tp) REVERT: B 29 CYS cc_start: 0.8035 (m) cc_final: 0.7081 (p) REVERT: B 37 HIS cc_start: 0.7333 (m170) cc_final: 0.6973 (m170) REVERT: B 42 ARG cc_start: 0.7554 (mtp-110) cc_final: 0.6528 (mmt180) REVERT: B 73 GLN cc_start: 0.7563 (mt0) cc_final: 0.7222 (mt0) REVERT: B 74 GLU cc_start: 0.7306 (mt-10) cc_final: 0.7073 (mt-10) REVERT: B 79 LEU cc_start: 0.7702 (mt) cc_final: 0.7474 (mt) REVERT: B 84 GLU cc_start: 0.6921 (tp30) cc_final: 0.6233 (tp30) REVERT: B 87 ARG cc_start: 0.7604 (ttp80) cc_final: 0.7303 (ttp80) REVERT: B 88 ARG cc_start: 0.6897 (mtt-85) cc_final: 0.6193 (mtt-85) REVERT: B 106 LEU cc_start: 0.8733 (tp) cc_final: 0.8398 (tp) REVERT: B 108 ASN cc_start: 0.8136 (m-40) cc_final: 0.7719 (m-40) REVERT: C 28 LEU cc_start: 0.7502 (tp) cc_final: 0.6845 (tp) REVERT: C 36 ARG cc_start: 0.7493 (mpt180) cc_final: 0.7280 (mpt180) REVERT: C 67 LYS cc_start: 0.7554 (tttt) cc_final: 0.7182 (ttmt) REVERT: C 106 LEU cc_start: 0.8695 (tp) cc_final: 0.8433 (tp) REVERT: D 23 ASN cc_start: 0.8040 (m-40) cc_final: 0.7753 (m-40) REVERT: D 35 GLU cc_start: 0.6764 (mp0) cc_final: 0.6436 (mp0) REVERT: D 42 ARG cc_start: 0.7345 (ttp80) cc_final: 0.6580 (ttp80) REVERT: D 70 ASP cc_start: 0.6635 (t0) cc_final: 0.6076 (t0) REVERT: D 74 GLU cc_start: 0.6922 (mt-10) cc_final: 0.6561 (mt-10) REVERT: D 77 LYS cc_start: 0.6823 (mmmm) cc_final: 0.6422 (mmmm) REVERT: D 79 LEU cc_start: 0.7434 (mt) cc_final: 0.7166 (mt) REVERT: D 80 ASP cc_start: 0.7691 (m-30) cc_final: 0.7186 (m-30) REVERT: D 87 ARG cc_start: 0.7714 (ttp80) cc_final: 0.7369 (ttp80) REVERT: D 104 LEU cc_start: 0.7646 (mt) cc_final: 0.7288 (mt) REVERT: D 105 LYS cc_start: 0.7399 (mmmt) cc_final: 0.6858 (mmmt) REVERT: D 107 ARG cc_start: 0.7722 (tpp-160) cc_final: 0.7347 (tpp-160) REVERT: D 108 ASN cc_start: 0.7904 (m-40) cc_final: 0.7446 (m-40) REVERT: E 15 GLU cc_start: 0.7690 (mt-10) cc_final: 0.7231 (mt-10) REVERT: E 16 VAL cc_start: 0.8579 (m) cc_final: 0.8198 (p) REVERT: E 17 LYS cc_start: 0.8659 (mttm) cc_final: 0.8458 (mttm) REVERT: E 22 GLU cc_start: 0.7399 (tp30) cc_final: 0.6635 (tp30) REVERT: E 23 ASN cc_start: 0.7999 (m-40) cc_final: 0.7778 (m-40) REVERT: E 29 CYS cc_start: 0.8143 (m) cc_final: 0.7444 (p) REVERT: E 35 GLU cc_start: 0.7115 (pm20) cc_final: 0.6900 (pm20) REVERT: E 49 ARG cc_start: 0.6996 (ptm160) cc_final: 0.6775 (ptm160) REVERT: E 50 GLU cc_start: 0.7586 (mt-10) cc_final: 0.7026 (mt-10) REVERT: E 77 LYS cc_start: 0.7242 (mmmm) cc_final: 0.6870 (mmmm) REVERT: E 84 GLU cc_start: 0.7094 (tm-30) cc_final: 0.6675 (tm-30) REVERT: E 105 LYS cc_start: 0.7477 (mmmt) cc_final: 0.6829 (mmmt) REVERT: E 112 GLU cc_start: 0.7748 (mm-30) cc_final: 0.7502 (mm-30) REVERT: F 15 GLU cc_start: 0.7491 (mt-10) cc_final: 0.7196 (mt-10) REVERT: F 18 LYS cc_start: 0.8354 (mtmt) cc_final: 0.7985 (mtmt) REVERT: F 22 GLU cc_start: 0.7323 (mm-30) cc_final: 0.6461 (mm-30) REVERT: F 29 CYS cc_start: 0.7579 (m) cc_final: 0.6665 (p) REVERT: F 38 PHE cc_start: 0.6615 (m-80) cc_final: 0.5868 (m-80) REVERT: F 49 ARG cc_start: 0.5951 (ttt-90) cc_final: 0.5667 (ttt90) REVERT: F 55 ILE cc_start: 0.8720 (mt) cc_final: 0.8457 (mm) REVERT: F 74 GLU cc_start: 0.6699 (mt-10) cc_final: 0.6482 (mt-10) REVERT: F 105 LYS cc_start: 0.8059 (mmmt) cc_final: 0.7366 (mmmt) REVERT: F 107 ARG cc_start: 0.7602 (tpp-160) cc_final: 0.7070 (tpp-160) REVERT: F 111 LEU cc_start: 0.8232 (mt) cc_final: 0.7682 (tt) REVERT: G 16 VAL cc_start: 0.8813 (m) cc_final: 0.8593 (p) REVERT: G 29 CYS cc_start: 0.7099 (m) cc_final: 0.6681 (m) REVERT: G 37 HIS cc_start: 0.7061 (m90) cc_final: 0.6833 (m170) REVERT: G 49 ARG cc_start: 0.5993 (ttt90) cc_final: 0.5239 (ttt90) REVERT: G 87 ARG cc_start: 0.7629 (tmt170) cc_final: 0.7043 (tmm-80) REVERT: G 108 ASN cc_start: 0.7620 (m-40) cc_final: 0.7238 (m-40) REVERT: H 23 ASN cc_start: 0.8371 (m110) cc_final: 0.8166 (m-40) REVERT: H 29 CYS cc_start: 0.7464 (m) cc_final: 0.6365 (p) REVERT: H 35 GLU cc_start: 0.7107 (pm20) cc_final: 0.6675 (pm20) REVERT: H 36 ARG cc_start: 0.7424 (ptp90) cc_final: 0.6811 (ptp90) REVERT: H 74 GLU cc_start: 0.6856 (mt-10) cc_final: 0.6577 (mt-10) REVERT: H 83 VAL cc_start: 0.7872 (t) cc_final: 0.7499 (t) REVERT: H 87 ARG cc_start: 0.7657 (tmt170) cc_final: 0.7438 (ttt90) REVERT: H 108 ASN cc_start: 0.7321 (m-40) cc_final: 0.6767 (m-40) REVERT: H 110 LYS cc_start: 0.7996 (tttt) cc_final: 0.7488 (ttpt) REVERT: I 12 ASP cc_start: 0.6713 (p0) cc_final: 0.6443 (p0) REVERT: I 13 LEU cc_start: 0.7846 (pp) cc_final: 0.7277 (pp) REVERT: I 24 LEU cc_start: 0.8753 (tp) cc_final: 0.8552 (mm) REVERT: I 42 ARG cc_start: 0.6491 (tmt-80) cc_final: 0.5767 (tmt-80) REVERT: I 63 LYS cc_start: 0.7951 (mtmt) cc_final: 0.7537 (mttp) REVERT: I 74 GLU cc_start: 0.7144 (mp0) cc_final: 0.6763 (mp0) REVERT: I 79 LEU cc_start: 0.7702 (mt) cc_final: 0.7325 (mt) REVERT: I 106 LEU cc_start: 0.8447 (tp) cc_final: 0.8187 (tp) REVERT: J 12 ASP cc_start: 0.7235 (p0) cc_final: 0.6831 (p0) REVERT: J 13 LEU cc_start: 0.8644 (pp) cc_final: 0.7781 (pp) REVERT: J 17 LYS cc_start: 0.8403 (mttm) cc_final: 0.8050 (mttm) REVERT: J 29 CYS cc_start: 0.7642 (m) cc_final: 0.6908 (p) REVERT: J 35 GLU cc_start: 0.6863 (mp0) cc_final: 0.6484 (mp0) REVERT: J 48 SER cc_start: 0.6040 (t) cc_final: 0.5789 (t) REVERT: J 53 GLU cc_start: 0.7317 (mm-30) cc_final: 0.7045 (mm-30) REVERT: J 58 ARG cc_start: 0.6719 (ptp-110) cc_final: 0.5799 (ptp-110) REVERT: J 62 ARG cc_start: 0.7861 (ttt180) cc_final: 0.7615 (ptm160) REVERT: J 79 LEU cc_start: 0.7385 (mt) cc_final: 0.7142 (mt) REVERT: J 87 ARG cc_start: 0.7638 (ttp80) cc_final: 0.7031 (tmm-80) REVERT: J 101 ASP cc_start: 0.7340 (t0) cc_final: 0.6986 (t0) REVERT: J 104 LEU cc_start: 0.8065 (mt) cc_final: 0.7660 (mt) REVERT: J 107 ARG cc_start: 0.7979 (tpp-160) cc_final: 0.7489 (tpp-160) REVERT: J 108 ASN cc_start: 0.7668 (m-40) cc_final: 0.7365 (m-40) REVERT: K 18 LYS cc_start: 0.8200 (mtmt) cc_final: 0.7913 (mtmt) REVERT: K 23 ASN cc_start: 0.8406 (m110) cc_final: 0.8084 (m110) REVERT: K 67 LYS cc_start: 0.8500 (tttt) cc_final: 0.8147 (ttmt) REVERT: K 95 LEU cc_start: 0.6636 (tp) cc_final: 0.6365 (tp) REVERT: K 105 LYS cc_start: 0.7673 (mmmt) cc_final: 0.7377 (mmmt) REVERT: K 115 LYS cc_start: 0.6629 (pttt) cc_final: 0.6160 (pttm) REVERT: L 12 ASP cc_start: 0.6838 (p0) cc_final: 0.6636 (p0) REVERT: L 13 LEU cc_start: 0.8852 (mp) cc_final: 0.8612 (mm) REVERT: L 18 LYS cc_start: 0.8198 (ttpt) cc_final: 0.7959 (ttpt) REVERT: L 23 ASN cc_start: 0.8409 (m110) cc_final: 0.7930 (t0) REVERT: L 53 GLU cc_start: 0.6976 (tp30) cc_final: 0.6714 (tp30) REVERT: L 67 LYS cc_start: 0.8099 (tttt) cc_final: 0.7330 (mtmt) REVERT: L 74 GLU cc_start: 0.6549 (mt-10) cc_final: 0.6249 (mt-10) REVERT: L 87 ARG cc_start: 0.7774 (tmt-80) cc_final: 0.7280 (ttp80) REVERT: L 99 ILE cc_start: 0.7582 (pt) cc_final: 0.7301 (mt) REVERT: L 102 GLU cc_start: 0.7346 (mt-10) cc_final: 0.7115 (mt-10) REVERT: L 104 LEU cc_start: 0.7984 (mt) cc_final: 0.7726 (mt) REVERT: L 105 LYS cc_start: 0.7795 (mmmt) cc_final: 0.7463 (mmmt) REVERT: L 106 LEU cc_start: 0.8588 (tp) cc_final: 0.8304 (tp) REVERT: M 13 LEU cc_start: 0.8484 (pp) cc_final: 0.7433 (pp) REVERT: M 15 GLU cc_start: 0.7233 (mt-10) cc_final: 0.6771 (mt-10) REVERT: M 17 LYS cc_start: 0.8496 (mttp) cc_final: 0.8052 (mttp) REVERT: M 18 LYS cc_start: 0.8222 (mtmt) cc_final: 0.7868 (mtmt) REVERT: M 62 ARG cc_start: 0.7852 (ttm-80) cc_final: 0.7441 (ttm110) REVERT: M 67 LYS cc_start: 0.8153 (tttt) cc_final: 0.7654 (ttmt) REVERT: M 101 ASP cc_start: 0.7277 (m-30) cc_final: 0.6755 (m-30) REVERT: M 104 LEU cc_start: 0.8014 (mt) cc_final: 0.7396 (mt) REVERT: M 108 ASN cc_start: 0.7930 (m-40) cc_final: 0.7325 (m-40) REVERT: M 110 LYS cc_start: 0.8784 (tttt) cc_final: 0.8581 (ttmt) REVERT: N 12 ASP cc_start: 0.6598 (p0) cc_final: 0.6241 (p0) REVERT: N 13 LEU cc_start: 0.8452 (pp) cc_final: 0.7322 (pp) REVERT: N 15 GLU cc_start: 0.7463 (mt-10) cc_final: 0.7228 (mt-10) REVERT: N 17 LYS cc_start: 0.8392 (mttp) cc_final: 0.8126 (mttp) REVERT: N 29 CYS cc_start: 0.6923 (m) cc_final: 0.5490 (p) REVERT: N 42 ARG cc_start: 0.7946 (ttt-90) cc_final: 0.7103 (ttt90) REVERT: N 50 GLU cc_start: 0.6801 (tt0) cc_final: 0.6292 (tt0) REVERT: N 61 SER cc_start: 0.7979 (t) cc_final: 0.7213 (t) REVERT: N 67 LYS cc_start: 0.7825 (tttt) cc_final: 0.6970 (ttpt) REVERT: N 71 TYR cc_start: 0.7600 (m-10) cc_final: 0.7161 (m-10) REVERT: N 105 LYS cc_start: 0.8081 (mmmt) cc_final: 0.7694 (mmmt) REVERT: N 108 ASN cc_start: 0.8299 (m-40) cc_final: 0.8072 (t0) REVERT: O 17 LYS cc_start: 0.8262 (mptt) cc_final: 0.7999 (mptt) REVERT: O 48 SER cc_start: 0.6531 (t) cc_final: 0.5800 (t) REVERT: O 51 ASP cc_start: 0.7750 (m-30) cc_final: 0.7543 (m-30) REVERT: O 53 GLU cc_start: 0.7325 (mm-30) cc_final: 0.6899 (mm-30) REVERT: O 62 ARG cc_start: 0.7775 (ttt180) cc_final: 0.7155 (ttt180) REVERT: O 67 LYS cc_start: 0.7352 (tttt) cc_final: 0.6957 (mtpp) REVERT: P 15 GLU cc_start: 0.7473 (mt-10) cc_final: 0.7160 (mt-10) REVERT: P 35 GLU cc_start: 0.7498 (pm20) cc_final: 0.7228 (pm20) REVERT: P 48 SER cc_start: 0.6249 (t) cc_final: 0.5878 (t) REVERT: P 54 GLU cc_start: 0.7436 (tt0) cc_final: 0.7071 (tt0) REVERT: P 77 LYS cc_start: 0.7586 (tttt) cc_final: 0.7283 (ttmm) REVERT: P 88 ARG cc_start: 0.7871 (mtt-85) cc_final: 0.7185 (mtt-85) REVERT: P 107 ARG cc_start: 0.7888 (tpp-160) cc_final: 0.7561 (tpp-160) REVERT: P 108 ASN cc_start: 0.7838 (m-40) cc_final: 0.7512 (m-40) REVERT: Q 15 GLU cc_start: 0.7838 (mt-10) cc_final: 0.7511 (mt-10) REVERT: Q 22 GLU cc_start: 0.7150 (tp30) cc_final: 0.6734 (tp30) REVERT: Q 49 ARG cc_start: 0.5994 (ttt-90) cc_final: 0.5679 (ttt90) REVERT: Q 67 LYS cc_start: 0.7756 (tttt) cc_final: 0.6978 (mtpp) REVERT: Q 82 LEU cc_start: 0.7283 (mm) cc_final: 0.7065 (mm) REVERT: Q 102 GLU cc_start: 0.7757 (mm-30) cc_final: 0.7340 (mm-30) REVERT: Q 107 ARG cc_start: 0.7735 (tpp-160) cc_final: 0.7020 (tpp-160) REVERT: Q 111 LEU cc_start: 0.8119 (mt) cc_final: 0.7785 (mm) REVERT: R 22 GLU cc_start: 0.7534 (tp30) cc_final: 0.7108 (tp30) REVERT: R 24 LEU cc_start: 0.8238 (tp) cc_final: 0.7954 (tp) REVERT: R 36 ARG cc_start: 0.7380 (ttp80) cc_final: 0.7139 (ttp80) REVERT: R 49 ARG cc_start: 0.6208 (ttt-90) cc_final: 0.5875 (ttt-90) REVERT: R 67 LYS cc_start: 0.8132 (tttt) cc_final: 0.7701 (ttmm) REVERT: R 69 LEU cc_start: 0.7921 (mt) cc_final: 0.7630 (mp) REVERT: R 74 GLU cc_start: 0.6605 (tp30) cc_final: 0.6142 (tp30) REVERT: R 83 VAL cc_start: 0.7755 (t) cc_final: 0.7446 (t) REVERT: R 95 LEU cc_start: 0.6698 (tp) cc_final: 0.6286 (tp) REVERT: R 107 ARG cc_start: 0.7708 (tpp-160) cc_final: 0.7150 (tpp-160) REVERT: R 111 LEU cc_start: 0.7876 (mt) cc_final: 0.7665 (mt) REVERT: S 18 LYS cc_start: 0.8229 (tttp) cc_final: 0.7838 (ttmm) REVERT: S 29 CYS cc_start: 0.6836 (p) cc_final: 0.6633 (p) REVERT: S 37 HIS cc_start: 0.6789 (m170) cc_final: 0.6448 (m170) REVERT: S 48 SER cc_start: 0.7135 (t) cc_final: 0.6854 (t) REVERT: S 77 LYS cc_start: 0.8012 (mtmm) cc_final: 0.7781 (mtmm) REVERT: S 105 LYS cc_start: 0.8262 (mmmt) cc_final: 0.8010 (mmmt) REVERT: S 108 ASN cc_start: 0.8011 (m-40) cc_final: 0.7268 (t0) REVERT: T 16 VAL cc_start: 0.8358 (m) cc_final: 0.8075 (p) REVERT: T 36 ARG cc_start: 0.7112 (ptt90) cc_final: 0.6910 (ptt90) REVERT: T 67 LYS cc_start: 0.8084 (tttt) cc_final: 0.7793 (ttmm) REVERT: T 104 LEU cc_start: 0.8277 (mt) cc_final: 0.8063 (mt) REVERT: T 107 ARG cc_start: 0.7710 (tpp-160) cc_final: 0.6951 (tpp-160) REVERT: T 110 LYS cc_start: 0.8764 (tttp) cc_final: 0.8288 (tttt) REVERT: T 112 GLU cc_start: 0.7995 (mm-30) cc_final: 0.7676 (mm-30) REVERT: U 15 GLU cc_start: 0.7947 (mp0) cc_final: 0.7389 (mp0) REVERT: U 18 LYS cc_start: 0.8230 (mtmt) cc_final: 0.7732 (mtmt) REVERT: U 25 ARG cc_start: 0.7293 (tpt-90) cc_final: 0.6775 (tmm160) REVERT: U 48 SER cc_start: 0.7157 (t) cc_final: 0.6829 (p) REVERT: U 64 ARG cc_start: 0.7497 (mtm180) cc_final: 0.7007 (mtm180) REVERT: U 102 GLU cc_start: 0.7224 (tp30) cc_final: 0.6530 (tp30) REVERT: U 105 LYS cc_start: 0.8258 (mmmt) cc_final: 0.7631 (mmmt) REVERT: U 107 ARG cc_start: 0.7870 (tpp-160) cc_final: 0.7035 (tpp-160) REVERT: U 108 ASN cc_start: 0.8097 (m-40) cc_final: 0.7830 (t0) REVERT: U 110 LYS cc_start: 0.8679 (ttmt) cc_final: 0.8241 (ttmt) REVERT: V 36 ARG cc_start: 0.7453 (ptp90) cc_final: 0.6821 (ptp90) REVERT: V 42 ARG cc_start: 0.7919 (ttt-90) cc_final: 0.7642 (ttt90) REVERT: V 54 GLU cc_start: 0.7665 (tt0) cc_final: 0.7292 (tt0) REVERT: V 67 LYS cc_start: 0.7929 (ttmm) cc_final: 0.7451 (ttpt) REVERT: V 77 LYS cc_start: 0.8173 (mtmm) cc_final: 0.7672 (mtpp) REVERT: V 80 ASP cc_start: 0.7819 (m-30) cc_final: 0.7510 (m-30) REVERT: V 89 GLU cc_start: 0.6812 (mp0) cc_final: 0.6243 (mp0) REVERT: V 104 LEU cc_start: 0.8524 (mt) cc_final: 0.8258 (mt) REVERT: V 105 LYS cc_start: 0.8355 (mmmt) cc_final: 0.8015 (mmmt) REVERT: V 107 ARG cc_start: 0.7959 (tpp-160) cc_final: 0.7267 (tpp-160) REVERT: V 110 LYS cc_start: 0.8579 (ptmt) cc_final: 0.8171 (ptmt) REVERT: V 111 LEU cc_start: 0.8500 (mm) cc_final: 0.8268 (mm) outliers start: 1 outliers final: 0 residues processed: 1618 average time/residue: 0.2266 time to fit residues: 561.0466 Evaluate side-chains 1588 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1588 time to evaluate : 1.341 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 99 optimal weight: 0.9990 chunk 317 optimal weight: 5.9990 chunk 43 optimal weight: 3.9990 chunk 134 optimal weight: 0.1980 chunk 45 optimal weight: 3.9990 chunk 374 optimal weight: 3.9990 chunk 7 optimal weight: 6.9990 chunk 350 optimal weight: 4.9990 chunk 177 optimal weight: 3.9990 chunk 101 optimal weight: 0.9980 chunk 102 optimal weight: 5.9990 overall best weight: 2.0386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: r 47 GLN r 76 GLN ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 37 HIS ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 73 GLN H 37 HIS ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 37 HIS ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 73 GLN ** O 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 37 HIS ** P 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 23 ASN T 37 HIS ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 HIS ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4189 r_free = 0.4189 target = 0.175817 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3734 r_free = 0.3734 target = 0.142774 restraints weight = 67126.384| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3803 r_free = 0.3803 target = 0.147632 restraints weight = 37341.714| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3849 r_free = 0.3849 target = 0.150979 restraints weight = 23785.476| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3878 r_free = 0.3878 target = 0.153119 restraints weight = 16582.960| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.3903 r_free = 0.3903 target = 0.155041 restraints weight = 12746.166| |-----------------------------------------------------------------------------| r_work (final): 0.3890 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6448 moved from start: 0.5158 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 34826 Z= 0.180 Angle : 0.746 8.861 46662 Z= 0.398 Chirality : 0.046 0.222 5478 Planarity : 0.004 0.056 5962 Dihedral : 7.011 84.763 4642 Min Nonbonded Distance : 2.428 Molprobity Statistics. All-atom Clashscore : 14.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.32 % Favored : 91.68 % Rotamer: Outliers : 0.08 % Allowed : 2.32 % Favored : 97.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.62 (0.14), residues: 4136 helix: 0.29 (0.10), residues: 2992 sheet: None (None), residues: 0 loop : -2.15 (0.19), residues: 1144 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG A 42 TYR 0.020 0.002 TYR I 27 PHE 0.037 0.003 PHE k 109 TRP 0.019 0.002 TRP o 54 HIS 0.007 0.001 HIS L 37 Details of bonding type rmsd covalent geometry : bond 0.00357 (34804) covalent geometry : angle 0.74618 (46618) SS BOND : bond 0.00210 ( 22) SS BOND : angle 0.65705 ( 44) hydrogen bonds : bond 0.04736 ( 1826) hydrogen bonds : angle 5.34445 ( 5478) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1630 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1627 time to evaluate : 1.315 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: a 75 GLU cc_start: 0.7142 (mp0) cc_final: 0.6702 (mp0) REVERT: a 85 GLU cc_start: 0.5754 (mm-30) cc_final: 0.5549 (mm-30) REVERT: b 39 ARG cc_start: 0.8268 (mtt-85) cc_final: 0.7881 (mtt-85) REVERT: b 75 GLU cc_start: 0.7060 (mp0) cc_final: 0.6702 (mp0) REVERT: b 79 LEU cc_start: 0.7186 (mt) cc_final: 0.6948 (mt) REVERT: b 85 GLU cc_start: 0.6220 (mm-30) cc_final: 0.6009 (mm-30) REVERT: b 96 MET cc_start: 0.7858 (mtp) cc_final: 0.7472 (mtp) REVERT: b 113 MET cc_start: 0.6576 (mmm) cc_final: 0.5810 (mmm) REVERT: c 45 LEU cc_start: 0.8799 (mt) cc_final: 0.8543 (mt) REVERT: c 75 GLU cc_start: 0.6657 (mp0) cc_final: 0.6281 (mp0) REVERT: c 79 LEU cc_start: 0.7287 (mt) cc_final: 0.6970 (mt) REVERT: c 96 MET cc_start: 0.7533 (mtp) cc_final: 0.7233 (mtp) REVERT: c 113 MET cc_start: 0.5848 (mmm) cc_final: 0.5646 (mmm) REVERT: d 31 ASN cc_start: 0.5656 (m-40) cc_final: 0.5401 (m-40) REVERT: d 76 GLN cc_start: 0.5909 (mt0) cc_final: 0.5703 (mt0) REVERT: d 94 LYS cc_start: 0.8253 (mmtt) cc_final: 0.7901 (mmtt) REVERT: d 96 MET cc_start: 0.7523 (mtp) cc_final: 0.7203 (mtp) REVERT: e 90 LEU cc_start: 0.7928 (tp) cc_final: 0.7685 (tp) REVERT: e 94 LYS cc_start: 0.8028 (mmtt) cc_final: 0.7429 (mmtt) REVERT: e 113 MET cc_start: 0.6904 (mmm) cc_final: 0.6416 (mmm) REVERT: f 113 MET cc_start: 0.6878 (mmm) cc_final: 0.6260 (mmm) REVERT: g 35 GLU cc_start: 0.7456 (tp30) cc_final: 0.7134 (tp30) REVERT: g 96 MET cc_start: 0.6990 (mtp) cc_final: 0.6744 (mtp) REVERT: g 105 GLU cc_start: 0.8307 (mt-10) cc_final: 0.8035 (mt-10) REVERT: h 35 GLU cc_start: 0.7815 (tp30) cc_final: 0.7405 (tp30) REVERT: i 35 GLU cc_start: 0.7573 (tp30) cc_final: 0.7262 (tp30) REVERT: i 74 LEU cc_start: 0.7945 (mt) cc_final: 0.7745 (mt) REVERT: i 90 LEU cc_start: 0.7428 (tp) cc_final: 0.7198 (tp) REVERT: i 92 LEU cc_start: 0.8516 (tp) cc_final: 0.8238 (tp) REVERT: i 96 MET cc_start: 0.7178 (mtm) cc_final: 0.6952 (mtm) REVERT: i 105 GLU cc_start: 0.8388 (mt-10) cc_final: 0.8125 (mt-10) REVERT: j 75 GLU cc_start: 0.6704 (mp0) cc_final: 0.6456 (mp0) REVERT: j 92 LEU cc_start: 0.7755 (tp) cc_final: 0.7540 (tp) REVERT: j 94 LYS cc_start: 0.8113 (mmmt) cc_final: 0.7793 (mmmt) REVERT: j 110 LEU cc_start: 0.8493 (mt) cc_final: 0.8185 (mt) REVERT: k 40 ARG cc_start: 0.7994 (tpp80) cc_final: 0.7718 (tpp80) REVERT: k 98 GLU cc_start: 0.7011 (mp0) cc_final: 0.6786 (mp0) REVERT: k 110 LEU cc_start: 0.8335 (mt) cc_final: 0.8052 (mt) REVERT: l 37 LEU cc_start: 0.8289 (mt) cc_final: 0.8065 (mt) REVERT: l 40 ARG cc_start: 0.7994 (tpp80) cc_final: 0.7344 (tpp80) REVERT: m 72 LEU cc_start: 0.6600 (tp) cc_final: 0.6345 (tp) REVERT: m 75 GLU cc_start: 0.7240 (mp0) cc_final: 0.6421 (mp0) REVERT: m 79 LEU cc_start: 0.7794 (mt) cc_final: 0.7460 (mt) REVERT: m 94 LYS cc_start: 0.8272 (tptt) cc_final: 0.8014 (tptt) REVERT: n 35 GLU cc_start: 0.7166 (tp30) cc_final: 0.6683 (tp30) REVERT: n 113 MET cc_start: 0.7964 (tpt) cc_final: 0.7239 (tpt) REVERT: o 94 LYS cc_start: 0.7778 (mmtt) cc_final: 0.7513 (mmtt) REVERT: p 93 LEU cc_start: 0.7305 (mp) cc_final: 0.7072 (mp) REVERT: p 113 MET cc_start: 0.8140 (tpt) cc_final: 0.7711 (tpt) REVERT: q 94 LYS cc_start: 0.7703 (mmtt) cc_final: 0.7347 (mmtt) REVERT: r 74 LEU cc_start: 0.7867 (mt) cc_final: 0.7625 (mt) REVERT: r 113 MET cc_start: 0.6789 (mmm) cc_final: 0.6441 (mmm) REVERT: s 74 LEU cc_start: 0.8131 (mt) cc_final: 0.7849 (mt) REVERT: s 93 LEU cc_start: 0.8331 (mp) cc_final: 0.8008 (mp) REVERT: s 96 MET cc_start: 0.7783 (mtp) cc_final: 0.7326 (mtm) REVERT: s 113 MET cc_start: 0.7397 (mmm) cc_final: 0.6854 (mmm) REVERT: t 45 LEU cc_start: 0.7953 (mt) cc_final: 0.7747 (mt) REVERT: t 74 LEU cc_start: 0.8214 (mt) cc_final: 0.7932 (mt) REVERT: t 78 SER cc_start: 0.7826 (t) cc_final: 0.7328 (p) REVERT: t 113 MET cc_start: 0.8140 (tpt) cc_final: 0.7549 (tpt) REVERT: u 39 ARG cc_start: 0.7859 (mtt-85) cc_final: 0.7486 (mtt-85) REVERT: u 55 ARG cc_start: 0.6769 (mmm-85) cc_final: 0.6248 (mmm-85) REVERT: u 74 LEU cc_start: 0.7984 (mt) cc_final: 0.7712 (mt) REVERT: u 96 MET cc_start: 0.7794 (mtp) cc_final: 0.7428 (ptp) REVERT: u 113 MET cc_start: 0.7137 (mmm) cc_final: 0.6186 (mmm) REVERT: v 79 LEU cc_start: 0.6946 (mt) cc_final: 0.6708 (mt) REVERT: v 113 MET cc_start: 0.7209 (mmm) cc_final: 0.6579 (mmm) REVERT: A 13 LEU cc_start: 0.7860 (pp) cc_final: 0.7548 (mp) REVERT: A 15 GLU cc_start: 0.7747 (mt-10) cc_final: 0.7392 (mt-10) REVERT: A 23 ASN cc_start: 0.7992 (m-40) cc_final: 0.7688 (m-40) REVERT: A 67 LYS cc_start: 0.7655 (tttt) cc_final: 0.7384 (ttmt) REVERT: A 79 LEU cc_start: 0.7470 (mt) cc_final: 0.7114 (mt) REVERT: A 80 ASP cc_start: 0.7882 (m-30) cc_final: 0.7059 (m-30) REVERT: A 102 GLU cc_start: 0.6460 (tp30) cc_final: 0.6126 (tp30) REVERT: A 108 ASN cc_start: 0.8257 (m-40) cc_final: 0.7892 (m-40) REVERT: B 12 ASP cc_start: 0.7688 (p0) cc_final: 0.7234 (p0) REVERT: B 15 GLU cc_start: 0.7436 (mt-10) cc_final: 0.7205 (mt-10) REVERT: B 24 LEU cc_start: 0.8571 (tp) cc_final: 0.8258 (mm) REVERT: B 28 LEU cc_start: 0.7242 (tp) cc_final: 0.7011 (tp) REVERT: B 29 CYS cc_start: 0.8052 (m) cc_final: 0.7321 (p) REVERT: B 37 HIS cc_start: 0.7403 (m170) cc_final: 0.6965 (m170) REVERT: B 42 ARG cc_start: 0.7752 (mtp-110) cc_final: 0.6647 (mmt180) REVERT: B 73 GLN cc_start: 0.7541 (mt0) cc_final: 0.7305 (mt0) REVERT: B 84 GLU cc_start: 0.6859 (tp30) cc_final: 0.6468 (tp30) REVERT: B 88 ARG cc_start: 0.7028 (mtt-85) cc_final: 0.6382 (mtt-85) REVERT: B 106 LEU cc_start: 0.8743 (tp) cc_final: 0.8434 (tp) REVERT: C 12 ASP cc_start: 0.8015 (p0) cc_final: 0.7802 (p0) REVERT: C 26 VAL cc_start: 0.8516 (t) cc_final: 0.8311 (m) REVERT: C 28 LEU cc_start: 0.7591 (tp) cc_final: 0.6895 (tp) REVERT: C 35 GLU cc_start: 0.6938 (mp0) cc_final: 0.6647 (mt-10) REVERT: C 36 ARG cc_start: 0.7618 (mpt180) cc_final: 0.7370 (mpt180) REVERT: C 49 ARG cc_start: 0.7030 (ttp80) cc_final: 0.6287 (ttp80) REVERT: C 53 GLU cc_start: 0.7483 (mp0) cc_final: 0.6533 (mp0) REVERT: C 54 GLU cc_start: 0.7448 (tt0) cc_final: 0.7230 (tt0) REVERT: C 56 SER cc_start: 0.8312 (t) cc_final: 0.7908 (m) REVERT: C 74 GLU cc_start: 0.7086 (mt-10) cc_final: 0.6584 (mt-10) REVERT: C 106 LEU cc_start: 0.8699 (tp) cc_final: 0.8335 (tp) REVERT: C 107 ARG cc_start: 0.7741 (mmp-170) cc_final: 0.7359 (mmp-170) REVERT: C 110 LYS cc_start: 0.8201 (ttmm) cc_final: 0.7308 (ttmm) REVERT: D 23 ASN cc_start: 0.8065 (m-40) cc_final: 0.7625 (m-40) REVERT: D 51 ASP cc_start: 0.7690 (m-30) cc_final: 0.7401 (m-30) REVERT: D 62 ARG cc_start: 0.7897 (ttm170) cc_final: 0.7673 (ttm170) REVERT: D 67 LYS cc_start: 0.7600 (tppp) cc_final: 0.7392 (tppp) REVERT: D 70 ASP cc_start: 0.6732 (t0) cc_final: 0.6149 (t0) REVERT: D 87 ARG cc_start: 0.7812 (ttp80) cc_final: 0.7509 (ttp80) REVERT: D 104 LEU cc_start: 0.7777 (mt) cc_final: 0.7450 (mt) REVERT: D 105 LYS cc_start: 0.7574 (mmmt) cc_final: 0.6909 (mmmt) REVERT: D 107 ARG cc_start: 0.7829 (tpp-160) cc_final: 0.7510 (tpp-160) REVERT: D 108 ASN cc_start: 0.7927 (m-40) cc_final: 0.7510 (m-40) REVERT: E 15 GLU cc_start: 0.7622 (mt-10) cc_final: 0.7250 (mt-10) REVERT: E 16 VAL cc_start: 0.8568 (m) cc_final: 0.8275 (p) REVERT: E 22 GLU cc_start: 0.7460 (tp30) cc_final: 0.6723 (tp30) REVERT: E 23 ASN cc_start: 0.8051 (m-40) cc_final: 0.7717 (m-40) REVERT: E 28 LEU cc_start: 0.7823 (tp) cc_final: 0.7516 (tp) REVERT: E 29 CYS cc_start: 0.8142 (m) cc_final: 0.7356 (p) REVERT: E 49 ARG cc_start: 0.7096 (ptm160) cc_final: 0.6868 (ptm160) REVERT: E 50 GLU cc_start: 0.7721 (mt-10) cc_final: 0.7366 (mt-10) REVERT: E 62 ARG cc_start: 0.7321 (ttt180) cc_final: 0.7117 (ttt90) REVERT: E 70 ASP cc_start: 0.7082 (t0) cc_final: 0.6763 (t70) REVERT: E 74 GLU cc_start: 0.6759 (mt-10) cc_final: 0.6541 (mt-10) REVERT: E 105 LYS cc_start: 0.7477 (mmmt) cc_final: 0.6832 (mmmt) REVERT: E 112 GLU cc_start: 0.7757 (mm-30) cc_final: 0.7528 (mm-30) REVERT: F 15 GLU cc_start: 0.7419 (mt-10) cc_final: 0.7035 (mt-10) REVERT: F 18 LYS cc_start: 0.8391 (mtmt) cc_final: 0.7995 (mtmt) REVERT: F 22 GLU cc_start: 0.7419 (mm-30) cc_final: 0.6580 (mm-30) REVERT: F 38 PHE cc_start: 0.6890 (m-80) cc_final: 0.6133 (m-80) REVERT: F 49 ARG cc_start: 0.6192 (ttt-90) cc_final: 0.5935 (ttt90) REVERT: F 63 LYS cc_start: 0.7996 (mtmm) cc_final: 0.7655 (mttp) REVERT: F 84 GLU cc_start: 0.7382 (tp30) cc_final: 0.7067 (tp30) REVERT: F 105 LYS cc_start: 0.8030 (mmmt) cc_final: 0.7286 (mmmt) REVERT: F 107 ARG cc_start: 0.7597 (tpp-160) cc_final: 0.7139 (tpp-160) REVERT: F 111 LEU cc_start: 0.8274 (mt) cc_final: 0.7772 (tt) REVERT: G 16 VAL cc_start: 0.8857 (m) cc_final: 0.8646 (p) REVERT: G 22 GLU cc_start: 0.7876 (mm-30) cc_final: 0.7666 (mm-30) REVERT: G 37 HIS cc_start: 0.7363 (m90) cc_final: 0.7105 (m170) REVERT: G 38 PHE cc_start: 0.6738 (m-80) cc_final: 0.6294 (m-80) REVERT: G 49 ARG cc_start: 0.5985 (ttt90) cc_final: 0.4804 (ttt90) REVERT: G 52 THR cc_start: 0.7737 (p) cc_final: 0.7272 (p) REVERT: G 53 GLU cc_start: 0.6873 (mp0) cc_final: 0.6291 (mp0) REVERT: G 58 ARG cc_start: 0.7593 (ptp-110) cc_final: 0.7370 (ptp-170) REVERT: G 74 GLU cc_start: 0.6712 (mt-10) cc_final: 0.6507 (mt-10) REVERT: G 80 ASP cc_start: 0.7580 (m-30) cc_final: 0.7353 (m-30) REVERT: G 87 ARG cc_start: 0.7679 (tmt170) cc_final: 0.6903 (tmm-80) REVERT: G 95 LEU cc_start: 0.7444 (mt) cc_final: 0.6923 (mt) REVERT: G 108 ASN cc_start: 0.7636 (m-40) cc_final: 0.7178 (m-40) REVERT: G 112 GLU cc_start: 0.7559 (mm-30) cc_final: 0.7226 (mm-30) REVERT: H 29 CYS cc_start: 0.7493 (m) cc_final: 0.6609 (p) REVERT: H 51 ASP cc_start: 0.7750 (m-30) cc_final: 0.7497 (m-30) REVERT: H 110 LYS cc_start: 0.7927 (tttt) cc_final: 0.7128 (ttpt) REVERT: I 13 LEU cc_start: 0.7759 (pp) cc_final: 0.7443 (pp) REVERT: I 22 GLU cc_start: 0.7971 (tp30) cc_final: 0.7687 (tp30) REVERT: I 74 GLU cc_start: 0.7130 (mp0) cc_final: 0.6795 (mp0) REVERT: I 79 LEU cc_start: 0.7755 (mt) cc_final: 0.7424 (mt) REVERT: I 88 ARG cc_start: 0.6996 (ttm-80) cc_final: 0.6792 (ttm-80) REVERT: I 106 LEU cc_start: 0.8539 (tp) cc_final: 0.8268 (tp) REVERT: I 108 ASN cc_start: 0.7376 (m110) cc_final: 0.7152 (m110) REVERT: J 12 ASP cc_start: 0.7352 (p0) cc_final: 0.6935 (p0) REVERT: J 13 LEU cc_start: 0.8643 (pp) cc_final: 0.8052 (pp) REVERT: J 17 LYS cc_start: 0.8418 (mttm) cc_final: 0.8217 (mttm) REVERT: J 29 CYS cc_start: 0.8028 (m) cc_final: 0.7372 (p) REVERT: J 35 GLU cc_start: 0.6946 (mp0) cc_final: 0.6545 (mp0) REVERT: J 79 LEU cc_start: 0.7442 (mt) cc_final: 0.7203 (mt) REVERT: J 87 ARG cc_start: 0.7625 (ttp80) cc_final: 0.7253 (tmm-80) REVERT: J 108 ASN cc_start: 0.7621 (m-40) cc_final: 0.7408 (m-40) REVERT: K 12 ASP cc_start: 0.7345 (p0) cc_final: 0.7133 (p0) REVERT: K 18 LYS cc_start: 0.8285 (mtmt) cc_final: 0.7927 (mtmt) REVERT: K 61 SER cc_start: 0.7869 (m) cc_final: 0.7499 (p) REVERT: K 67 LYS cc_start: 0.8492 (tttt) cc_final: 0.8181 (ttmt) REVERT: K 87 ARG cc_start: 0.7895 (ttp80) cc_final: 0.7266 (ttp80) REVERT: K 107 ARG cc_start: 0.7968 (tpp-160) cc_final: 0.7736 (tpp-160) REVERT: K 115 LYS cc_start: 0.6504 (pttt) cc_final: 0.6186 (pttm) REVERT: L 18 LYS cc_start: 0.8258 (ttpt) cc_final: 0.8038 (ttpt) REVERT: L 23 ASN cc_start: 0.8464 (m110) cc_final: 0.8095 (t0) REVERT: L 35 GLU cc_start: 0.7426 (mp0) cc_final: 0.7137 (mp0) REVERT: L 62 ARG cc_start: 0.6862 (tpm170) cc_final: 0.6436 (tpm170) REVERT: L 67 LYS cc_start: 0.8265 (tttt) cc_final: 0.7464 (mtmt) REVERT: L 87 ARG cc_start: 0.7894 (tmt-80) cc_final: 0.7620 (tmt-80) REVERT: L 99 ILE cc_start: 0.7504 (pt) cc_final: 0.7183 (mt) REVERT: L 101 ASP cc_start: 0.7471 (t0) cc_final: 0.6830 (m-30) REVERT: L 102 GLU cc_start: 0.7566 (mt-10) cc_final: 0.7294 (mt-10) REVERT: L 104 LEU cc_start: 0.7883 (mt) cc_final: 0.7604 (mt) REVERT: L 105 LYS cc_start: 0.7807 (mmmt) cc_final: 0.7419 (mmmt) REVERT: M 13 LEU cc_start: 0.8447 (pp) cc_final: 0.7830 (pp) REVERT: M 15 GLU cc_start: 0.7321 (mt-10) cc_final: 0.7032 (mt-10) REVERT: M 17 LYS cc_start: 0.8629 (mttp) cc_final: 0.8267 (mttp) REVERT: M 18 LYS cc_start: 0.8190 (mtmt) cc_final: 0.7874 (mtmt) REVERT: M 42 ARG cc_start: 0.7027 (tmt-80) cc_final: 0.6649 (tmt-80) REVERT: M 67 LYS cc_start: 0.8137 (tttt) cc_final: 0.7609 (ttpt) REVERT: M 71 TYR cc_start: 0.7751 (m-10) cc_final: 0.7544 (m-10) REVERT: M 101 ASP cc_start: 0.7326 (m-30) cc_final: 0.6889 (m-30) REVERT: M 102 GLU cc_start: 0.7662 (mm-30) cc_final: 0.7462 (mm-30) REVERT: M 104 LEU cc_start: 0.7960 (mt) cc_final: 0.7672 (mt) REVERT: N 13 LEU cc_start: 0.8485 (pp) cc_final: 0.7395 (pp) REVERT: N 15 GLU cc_start: 0.7547 (mt-10) cc_final: 0.7277 (mt-10) REVERT: N 17 LYS cc_start: 0.8399 (mttp) cc_final: 0.8076 (mttp) REVERT: N 29 CYS cc_start: 0.6653 (m) cc_final: 0.5734 (p) REVERT: N 48 SER cc_start: 0.6449 (t) cc_final: 0.6186 (t) REVERT: N 50 GLU cc_start: 0.6608 (tt0) cc_final: 0.5888 (tt0) REVERT: N 67 LYS cc_start: 0.7878 (tttt) cc_final: 0.7017 (ttpt) REVERT: N 71 TYR cc_start: 0.7631 (m-10) cc_final: 0.7311 (m-10) REVERT: N 88 ARG cc_start: 0.7427 (mtt-85) cc_final: 0.6730 (mtt-85) REVERT: N 101 ASP cc_start: 0.7583 (t70) cc_final: 0.7169 (t0) REVERT: N 107 ARG cc_start: 0.8152 (tpp-160) cc_final: 0.7862 (tpp-160) REVERT: N 108 ASN cc_start: 0.8372 (m-40) cc_final: 0.8081 (t0) REVERT: O 49 ARG cc_start: 0.6716 (ttp-170) cc_final: 0.6424 (ttp-170) REVERT: O 51 ASP cc_start: 0.7746 (m-30) cc_final: 0.7500 (m-30) REVERT: O 52 THR cc_start: 0.8139 (p) cc_final: 0.7794 (t) REVERT: O 53 GLU cc_start: 0.7384 (mm-30) cc_final: 0.6842 (mm-30) REVERT: O 62 ARG cc_start: 0.7918 (ttt180) cc_final: 0.7236 (ttt180) REVERT: O 67 LYS cc_start: 0.7531 (tttt) cc_final: 0.7036 (mtpp) REVERT: O 84 GLU cc_start: 0.7115 (tp30) cc_final: 0.6745 (tp30) REVERT: O 101 ASP cc_start: 0.7476 (t70) cc_final: 0.7223 (t70) REVERT: O 107 ARG cc_start: 0.7479 (mmp-170) cc_final: 0.7134 (mmp-170) REVERT: P 15 GLU cc_start: 0.7540 (mt-10) cc_final: 0.7334 (mt-10) REVERT: P 70 ASP cc_start: 0.6707 (t0) cc_final: 0.6203 (t0) REVERT: P 77 LYS cc_start: 0.7738 (tttt) cc_final: 0.7396 (ttmm) REVERT: P 84 GLU cc_start: 0.6936 (tp30) cc_final: 0.6632 (tp30) REVERT: P 87 ARG cc_start: 0.8180 (ttt-90) cc_final: 0.7973 (ttt-90) REVERT: P 88 ARG cc_start: 0.8032 (mtt-85) cc_final: 0.7560 (mtt-85) REVERT: P 95 LEU cc_start: 0.7281 (tp) cc_final: 0.6875 (tp) REVERT: P 101 ASP cc_start: 0.7881 (t0) cc_final: 0.7451 (t70) REVERT: P 107 ARG cc_start: 0.7876 (tpp-160) cc_final: 0.7436 (tpp-160) REVERT: P 108 ASN cc_start: 0.7884 (m-40) cc_final: 0.7545 (m-40) REVERT: Q 15 GLU cc_start: 0.7932 (mt-10) cc_final: 0.7514 (mt-10) REVERT: Q 22 GLU cc_start: 0.7151 (tp30) cc_final: 0.6804 (tp30) REVERT: Q 24 LEU cc_start: 0.8165 (tp) cc_final: 0.7830 (tp) REVERT: Q 64 ARG cc_start: 0.7561 (mtt180) cc_final: 0.7330 (mtt180) REVERT: Q 67 LYS cc_start: 0.7807 (tttt) cc_final: 0.6984 (mtpp) REVERT: Q 71 TYR cc_start: 0.7649 (m-10) cc_final: 0.7251 (m-10) REVERT: Q 99 ILE cc_start: 0.7763 (pt) cc_final: 0.7548 (pt) REVERT: Q 102 GLU cc_start: 0.7915 (mm-30) cc_final: 0.7589 (mm-30) REVERT: Q 107 ARG cc_start: 0.7743 (tpp-160) cc_final: 0.7128 (tpp-160) REVERT: Q 111 LEU cc_start: 0.8099 (mt) cc_final: 0.7749 (mm) REVERT: R 22 GLU cc_start: 0.7641 (tp30) cc_final: 0.7278 (tp30) REVERT: R 36 ARG cc_start: 0.7381 (ttp80) cc_final: 0.7064 (ttp80) REVERT: R 37 HIS cc_start: 0.6147 (t-90) cc_final: 0.3955 (t-90) REVERT: R 49 ARG cc_start: 0.6269 (ttt-90) cc_final: 0.5955 (ttt-90) REVERT: R 50 GLU cc_start: 0.7537 (tt0) cc_final: 0.7318 (tt0) REVERT: R 67 LYS cc_start: 0.8236 (tttt) cc_final: 0.7560 (mtpp) REVERT: R 95 LEU cc_start: 0.6522 (tp) cc_final: 0.6026 (tp) REVERT: R 105 LYS cc_start: 0.7982 (mmmt) cc_final: 0.7586 (mmmt) REVERT: R 107 ARG cc_start: 0.7710 (tpp-160) cc_final: 0.7246 (tpp-160) REVERT: R 111 LEU cc_start: 0.7852 (mt) cc_final: 0.7595 (mt) REVERT: S 18 LYS cc_start: 0.8227 (tttp) cc_final: 0.7836 (ttmm) REVERT: S 22 GLU cc_start: 0.7759 (tp30) cc_final: 0.7438 (tp30) REVERT: S 29 CYS cc_start: 0.6937 (p) cc_final: 0.6504 (t) REVERT: S 36 ARG cc_start: 0.7569 (ptt-90) cc_final: 0.6989 (ptt-90) REVERT: S 37 HIS cc_start: 0.6787 (m170) cc_final: 0.5583 (m-70) REVERT: S 48 SER cc_start: 0.7277 (t) cc_final: 0.7005 (t) REVERT: S 50 GLU cc_start: 0.6793 (pt0) cc_final: 0.6452 (pt0) REVERT: S 58 ARG cc_start: 0.6828 (mtm110) cc_final: 0.6560 (mtm110) REVERT: S 105 LYS cc_start: 0.8305 (mmmt) cc_final: 0.7998 (mmmt) REVERT: S 108 ASN cc_start: 0.8098 (m-40) cc_final: 0.7451 (t0) REVERT: T 16 VAL cc_start: 0.8422 (m) cc_final: 0.8143 (p) REVERT: T 22 GLU cc_start: 0.7674 (tp30) cc_final: 0.7472 (tp30) REVERT: T 29 CYS cc_start: 0.7965 (p) cc_final: 0.7328 (t) REVERT: T 67 LYS cc_start: 0.7992 (tttt) cc_final: 0.7784 (tttt) REVERT: T 107 ARG cc_start: 0.7793 (tpp-160) cc_final: 0.7060 (tpp-160) REVERT: T 110 LYS cc_start: 0.8811 (tttp) cc_final: 0.8204 (tttt) REVERT: T 112 GLU cc_start: 0.8108 (mm-30) cc_final: 0.7736 (mm-30) REVERT: U 15 GLU cc_start: 0.8013 (mp0) cc_final: 0.7319 (mp0) REVERT: U 18 LYS cc_start: 0.8224 (mtmt) cc_final: 0.7763 (mtmt) REVERT: U 25 ARG cc_start: 0.7387 (tpt-90) cc_final: 0.6807 (tmm-80) REVERT: U 41 LEU cc_start: 0.8147 (mp) cc_final: 0.7878 (mp) REVERT: U 48 SER cc_start: 0.7146 (t) cc_final: 0.6793 (p) REVERT: U 64 ARG cc_start: 0.7778 (mtm180) cc_final: 0.7193 (mtm180) REVERT: U 101 ASP cc_start: 0.7796 (t0) cc_final: 0.7277 (t0) REVERT: U 102 GLU cc_start: 0.7601 (tp30) cc_final: 0.7046 (tp30) REVERT: U 105 LYS cc_start: 0.8278 (mmmt) cc_final: 0.7635 (mmmt) REVERT: U 107 ARG cc_start: 0.7951 (tpp-160) cc_final: 0.7145 (tpp-160) REVERT: U 108 ASN cc_start: 0.8122 (m-40) cc_final: 0.7881 (t0) REVERT: U 110 LYS cc_start: 0.8707 (ttmt) cc_final: 0.8314 (ttmt) REVERT: V 36 ARG cc_start: 0.7461 (ptp90) cc_final: 0.6882 (ptp90) REVERT: V 42 ARG cc_start: 0.7872 (ttt-90) cc_final: 0.7647 (ttt90) REVERT: V 67 LYS cc_start: 0.8052 (ttmm) cc_final: 0.7417 (ttmt) REVERT: V 77 LYS cc_start: 0.8137 (mtmm) cc_final: 0.7820 (mtpp) REVERT: V 89 GLU cc_start: 0.6811 (mp0) cc_final: 0.6576 (mp0) REVERT: V 104 LEU cc_start: 0.8518 (mt) cc_final: 0.8269 (mt) REVERT: V 107 ARG cc_start: 0.7921 (tpp-160) cc_final: 0.7255 (tpp-160) REVERT: V 110 LYS cc_start: 0.8538 (ptmt) cc_final: 0.8179 (ptmt) REVERT: V 111 LEU cc_start: 0.8582 (mm) cc_final: 0.8368 (mm) REVERT: V 112 GLU cc_start: 0.8032 (mm-30) cc_final: 0.7767 (mm-30) outliers start: 3 outliers final: 0 residues processed: 1627 average time/residue: 0.2288 time to fit residues: 570.4736 Evaluate side-chains 1590 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1590 time to evaluate : 1.172 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 351 optimal weight: 0.7980 chunk 21 optimal weight: 20.0000 chunk 72 optimal weight: 20.0000 chunk 256 optimal weight: 1.9990 chunk 92 optimal weight: 3.9990 chunk 222 optimal weight: 4.9990 chunk 116 optimal weight: 0.8980 chunk 350 optimal weight: 2.9990 chunk 88 optimal weight: 20.0000 chunk 244 optimal weight: 4.9990 chunk 75 optimal weight: 8.9990 overall best weight: 2.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** q 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 37 HIS ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 73 GLN H 23 ASN H 37 HIS ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 37 HIS ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 23 ASN ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 37 HIS ** L 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 37 HIS ** M 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 73 GLN ** O 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 37 HIS ** Q 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 23 ASN ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 HIS ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4191 r_free = 0.4191 target = 0.176424 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3729 r_free = 0.3729 target = 0.143230 restraints weight = 66113.373| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3799 r_free = 0.3799 target = 0.148092 restraints weight = 36586.796| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3847 r_free = 0.3847 target = 0.151468 restraints weight = 23275.990| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3876 r_free = 0.3876 target = 0.153595 restraints weight = 16139.346| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 34)----------------| | r_work = 0.3901 r_free = 0.3901 target = 0.155495 restraints weight = 12400.699| |-----------------------------------------------------------------------------| r_work (final): 0.3870 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6454 moved from start: 0.5556 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 34826 Z= 0.183 Angle : 0.754 12.241 46662 Z= 0.402 Chirality : 0.047 0.239 5478 Planarity : 0.004 0.051 5962 Dihedral : 6.967 84.384 4642 Min Nonbonded Distance : 2.403 Molprobity Statistics. All-atom Clashscore : 14.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.24 % Favored : 91.76 % Rotamer: Outliers : 0.03 % Allowed : 3.14 % Favored : 96.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.70 (0.14), residues: 4136 helix: 0.21 (0.10), residues: 3036 sheet: None (None), residues: 0 loop : -2.23 (0.20), residues: 1100 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG C 64 TYR 0.018 0.002 TYR S 27 PHE 0.030 0.003 PHE N 94 TRP 0.022 0.002 TRP p 54 HIS 0.008 0.001 HIS R 37 Details of bonding type rmsd covalent geometry : bond 0.00362 (34804) covalent geometry : angle 0.75426 (46618) SS BOND : bond 0.00456 ( 22) SS BOND : angle 0.64137 ( 44) hydrogen bonds : bond 0.04669 ( 1826) hydrogen bonds : angle 5.22127 ( 5478) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1636 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1635 time to evaluate : 1.839 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: b 39 ARG cc_start: 0.8264 (mtt-85) cc_final: 0.7898 (mtt-85) REVERT: b 59 GLU cc_start: 0.7622 (pp20) cc_final: 0.7421 (pp20) REVERT: b 75 GLU cc_start: 0.7036 (mp0) cc_final: 0.6683 (mp0) REVERT: b 79 LEU cc_start: 0.7226 (mt) cc_final: 0.6978 (mt) REVERT: b 85 GLU cc_start: 0.6302 (mm-30) cc_final: 0.6079 (mm-30) REVERT: b 96 MET cc_start: 0.7930 (mtp) cc_final: 0.7514 (mtp) REVERT: b 113 MET cc_start: 0.6599 (mmm) cc_final: 0.5834 (mmm) REVERT: c 45 LEU cc_start: 0.8807 (mt) cc_final: 0.8554 (mt) REVERT: c 75 GLU cc_start: 0.6670 (mp0) cc_final: 0.5968 (mp0) REVERT: c 79 LEU cc_start: 0.7346 (mt) cc_final: 0.7030 (mt) REVERT: c 96 MET cc_start: 0.7533 (mtp) cc_final: 0.7302 (mtp) REVERT: c 113 MET cc_start: 0.5828 (mmm) cc_final: 0.5618 (mmm) REVERT: d 75 GLU cc_start: 0.7039 (mp0) cc_final: 0.6624 (mp0) REVERT: d 76 GLN cc_start: 0.6005 (mt0) cc_final: 0.5674 (mt0) REVERT: d 94 LYS cc_start: 0.8281 (mmtt) cc_final: 0.7904 (mmtt) REVERT: d 96 MET cc_start: 0.7350 (mtp) cc_final: 0.7099 (mtp) REVERT: e 76 GLN cc_start: 0.6173 (mp10) cc_final: 0.5920 (mp10) REVERT: e 90 LEU cc_start: 0.7899 (tp) cc_final: 0.7665 (tp) REVERT: e 94 LYS cc_start: 0.8183 (mmtt) cc_final: 0.7545 (mmtt) REVERT: e 113 MET cc_start: 0.6913 (mmm) cc_final: 0.6543 (mmm) REVERT: f 76 GLN cc_start: 0.6181 (mp10) cc_final: 0.5956 (mp10) REVERT: f 90 LEU cc_start: 0.7414 (tp) cc_final: 0.7085 (tp) REVERT: f 94 LYS cc_start: 0.8071 (mmtm) cc_final: 0.7840 (mmtm) REVERT: f 113 MET cc_start: 0.6818 (mmm) cc_final: 0.6240 (mmm) REVERT: g 35 GLU cc_start: 0.7532 (tp30) cc_final: 0.7209 (tp30) REVERT: g 96 MET cc_start: 0.7028 (mtp) cc_final: 0.6750 (mtp) REVERT: g 105 GLU cc_start: 0.8267 (mt-10) cc_final: 0.8038 (mt-10) REVERT: h 35 GLU cc_start: 0.7879 (tp30) cc_final: 0.7447 (tp30) REVERT: i 35 GLU cc_start: 0.7636 (tp30) cc_final: 0.7386 (tp30) REVERT: i 54 TRP cc_start: 0.7626 (p-90) cc_final: 0.6883 (p-90) REVERT: i 90 LEU cc_start: 0.7516 (tp) cc_final: 0.7312 (tp) REVERT: i 92 LEU cc_start: 0.8512 (tp) cc_final: 0.8239 (tp) REVERT: i 94 LYS cc_start: 0.8004 (mmtm) cc_final: 0.7710 (mmtm) REVERT: i 105 GLU cc_start: 0.8374 (mt-10) cc_final: 0.8128 (mt-10) REVERT: j 92 LEU cc_start: 0.7598 (tp) cc_final: 0.7366 (tp) REVERT: j 94 LYS cc_start: 0.8184 (mmmt) cc_final: 0.7744 (mmmt) REVERT: j 110 LEU cc_start: 0.8501 (mt) cc_final: 0.8182 (mt) REVERT: k 40 ARG cc_start: 0.7942 (tpp80) cc_final: 0.7538 (tpp80) REVERT: k 74 LEU cc_start: 0.8194 (mt) cc_final: 0.7988 (mt) REVERT: k 98 GLU cc_start: 0.7044 (mp0) cc_final: 0.6813 (mp0) REVERT: l 37 LEU cc_start: 0.8286 (mt) cc_final: 0.8079 (mt) REVERT: l 40 ARG cc_start: 0.8027 (tpp80) cc_final: 0.7250 (tpp80) REVERT: m 75 GLU cc_start: 0.7379 (mp0) cc_final: 0.7007 (mp0) REVERT: m 80 LYS cc_start: 0.8358 (mmtt) cc_final: 0.7668 (mmtt) REVERT: m 94 LYS cc_start: 0.8264 (tptt) cc_final: 0.8022 (tptt) REVERT: n 35 GLU cc_start: 0.7226 (tp30) cc_final: 0.6722 (tp30) REVERT: n 113 MET cc_start: 0.7986 (tpt) cc_final: 0.7286 (tpt) REVERT: o 79 LEU cc_start: 0.7587 (mt) cc_final: 0.7067 (mt) REVERT: o 82 LEU cc_start: 0.7145 (mt) cc_final: 0.6921 (mt) REVERT: o 92 LEU cc_start: 0.7735 (tp) cc_final: 0.7533 (tp) REVERT: o 94 LYS cc_start: 0.7764 (mmtt) cc_final: 0.7544 (mmtt) REVERT: p 76 GLN cc_start: 0.7958 (tm-30) cc_final: 0.7731 (tm-30) REVERT: p 93 LEU cc_start: 0.7265 (mp) cc_final: 0.7040 (mp) REVERT: p 113 MET cc_start: 0.8232 (tpt) cc_final: 0.7869 (tpt) REVERT: q 94 LYS cc_start: 0.7898 (mmtt) cc_final: 0.7591 (mmtt) REVERT: r 74 LEU cc_start: 0.7845 (mt) cc_final: 0.7604 (mt) REVERT: r 115 HIS cc_start: 0.6896 (m90) cc_final: 0.6593 (m90) REVERT: s 93 LEU cc_start: 0.8339 (mp) cc_final: 0.8008 (mp) REVERT: s 96 MET cc_start: 0.7669 (mtp) cc_final: 0.7214 (mtm) REVERT: s 113 MET cc_start: 0.7417 (mmm) cc_final: 0.6911 (mmm) REVERT: t 45 LEU cc_start: 0.7939 (mt) cc_final: 0.7735 (mt) REVERT: t 74 LEU cc_start: 0.8120 (mt) cc_final: 0.7871 (mt) REVERT: t 78 SER cc_start: 0.8011 (t) cc_final: 0.7498 (p) REVERT: t 113 MET cc_start: 0.8213 (tpt) cc_final: 0.7588 (tpt) REVERT: u 39 ARG cc_start: 0.7822 (mtt-85) cc_final: 0.7449 (mtt-85) REVERT: u 55 ARG cc_start: 0.6682 (mmm-85) cc_final: 0.6117 (mmm-85) REVERT: u 78 SER cc_start: 0.6996 (p) cc_final: 0.6783 (p) REVERT: u 96 MET cc_start: 0.7796 (mtp) cc_final: 0.7403 (ptp) REVERT: u 113 MET cc_start: 0.7150 (mmm) cc_final: 0.6234 (mmm) REVERT: v 79 LEU cc_start: 0.6871 (mt) cc_final: 0.6590 (mt) REVERT: v 113 MET cc_start: 0.6988 (mmm) cc_final: 0.6326 (mmm) REVERT: A 13 LEU cc_start: 0.7889 (pp) cc_final: 0.7606 (mp) REVERT: A 15 GLU cc_start: 0.7707 (mt-10) cc_final: 0.7337 (mt-10) REVERT: A 18 LYS cc_start: 0.8416 (ttmm) cc_final: 0.8178 (ttmm) REVERT: A 23 ASN cc_start: 0.7940 (m-40) cc_final: 0.7707 (m-40) REVERT: A 35 GLU cc_start: 0.6157 (mp0) cc_final: 0.5939 (mp0) REVERT: A 74 GLU cc_start: 0.7253 (mt-10) cc_final: 0.6902 (mt-10) REVERT: A 77 LYS cc_start: 0.7114 (mmmm) cc_final: 0.6274 (mttp) REVERT: A 84 GLU cc_start: 0.6600 (tp30) cc_final: 0.6193 (tp30) REVERT: A 102 GLU cc_start: 0.6593 (tp30) cc_final: 0.6261 (tp30) REVERT: A 108 ASN cc_start: 0.8239 (m-40) cc_final: 0.7874 (m-40) REVERT: B 12 ASP cc_start: 0.7638 (p0) cc_final: 0.7101 (p0) REVERT: B 15 GLU cc_start: 0.7479 (mt-10) cc_final: 0.7178 (mt-10) REVERT: B 22 GLU cc_start: 0.7779 (tp30) cc_final: 0.7021 (tp30) REVERT: B 24 LEU cc_start: 0.8566 (tp) cc_final: 0.8345 (tp) REVERT: B 28 LEU cc_start: 0.7397 (tp) cc_final: 0.7176 (tp) REVERT: B 29 CYS cc_start: 0.8180 (m) cc_final: 0.7390 (p) REVERT: B 37 HIS cc_start: 0.7305 (m170) cc_final: 0.6760 (m170) REVERT: B 42 ARG cc_start: 0.7733 (mtp-110) cc_final: 0.6822 (mmt180) REVERT: B 52 THR cc_start: 0.7957 (p) cc_final: 0.7731 (p) REVERT: B 73 GLN cc_start: 0.7457 (mt0) cc_final: 0.7169 (mt0) REVERT: B 74 GLU cc_start: 0.7175 (mt-10) cc_final: 0.6841 (mp0) REVERT: B 88 ARG cc_start: 0.7186 (mtt-85) cc_final: 0.6434 (mtt-85) REVERT: B 101 ASP cc_start: 0.7256 (t0) cc_final: 0.6977 (m-30) REVERT: B 106 LEU cc_start: 0.8839 (tp) cc_final: 0.8506 (tp) REVERT: C 12 ASP cc_start: 0.8057 (p0) cc_final: 0.7792 (p0) REVERT: C 28 LEU cc_start: 0.7695 (tp) cc_final: 0.7067 (tp) REVERT: C 35 GLU cc_start: 0.6918 (mp0) cc_final: 0.6619 (mp0) REVERT: C 42 ARG cc_start: 0.7365 (ttt180) cc_final: 0.7155 (ttt180) REVERT: C 54 GLU cc_start: 0.7586 (tt0) cc_final: 0.7299 (tt0) REVERT: C 74 GLU cc_start: 0.7039 (mt-10) cc_final: 0.6306 (mt-10) REVERT: C 107 ARG cc_start: 0.7643 (mmp-170) cc_final: 0.7200 (mmp-170) REVERT: C 110 LYS cc_start: 0.8215 (ttmm) cc_final: 0.7186 (ttmm) REVERT: D 23 ASN cc_start: 0.8072 (m-40) cc_final: 0.7698 (m-40) REVERT: D 26 VAL cc_start: 0.8673 (t) cc_final: 0.8405 (m) REVERT: D 51 ASP cc_start: 0.7733 (m-30) cc_final: 0.7488 (m-30) REVERT: D 70 ASP cc_start: 0.6631 (t0) cc_final: 0.6138 (t0) REVERT: D 74 GLU cc_start: 0.7077 (mt-10) cc_final: 0.6841 (mt-10) REVERT: D 104 LEU cc_start: 0.7822 (mt) cc_final: 0.7526 (mt) REVERT: D 105 LYS cc_start: 0.7642 (mmmt) cc_final: 0.6962 (mmmt) REVERT: D 107 ARG cc_start: 0.7764 (tpp-160) cc_final: 0.7536 (tpp-160) REVERT: D 108 ASN cc_start: 0.7859 (m-40) cc_final: 0.7348 (m-40) REVERT: E 15 GLU cc_start: 0.7718 (mt-10) cc_final: 0.7330 (mt-10) REVERT: E 16 VAL cc_start: 0.8659 (m) cc_final: 0.8407 (p) REVERT: E 22 GLU cc_start: 0.7359 (tp30) cc_final: 0.6605 (tp30) REVERT: E 23 ASN cc_start: 0.8080 (m-40) cc_final: 0.7762 (m-40) REVERT: E 28 LEU cc_start: 0.7806 (tp) cc_final: 0.7547 (tp) REVERT: E 29 CYS cc_start: 0.8160 (m) cc_final: 0.7326 (p) REVERT: E 35 GLU cc_start: 0.6963 (pm20) cc_final: 0.6656 (pm20) REVERT: E 47 LEU cc_start: 0.7210 (mm) cc_final: 0.6995 (mm) REVERT: E 50 GLU cc_start: 0.7767 (mt-10) cc_final: 0.7413 (mt-10) REVERT: E 70 ASP cc_start: 0.6864 (t0) cc_final: 0.6581 (t70) REVERT: E 105 LYS cc_start: 0.7481 (mmmt) cc_final: 0.6893 (mmmt) REVERT: F 15 GLU cc_start: 0.7403 (mt-10) cc_final: 0.6997 (mt-10) REVERT: F 18 LYS cc_start: 0.8324 (mtmt) cc_final: 0.8011 (mtmt) REVERT: F 22 GLU cc_start: 0.7340 (mm-30) cc_final: 0.6510 (mm-30) REVERT: F 38 PHE cc_start: 0.6458 (m-80) cc_final: 0.5735 (m-80) REVERT: F 49 ARG cc_start: 0.6187 (ttt-90) cc_final: 0.5973 (ttt90) REVERT: F 84 GLU cc_start: 0.7531 (tp30) cc_final: 0.7230 (tp30) REVERT: F 105 LYS cc_start: 0.7903 (mmmt) cc_final: 0.7247 (mmmt) REVERT: F 108 ASN cc_start: 0.7884 (m-40) cc_final: 0.7641 (m-40) REVERT: G 16 VAL cc_start: 0.8904 (m) cc_final: 0.8670 (p) REVERT: G 22 GLU cc_start: 0.7994 (mm-30) cc_final: 0.7767 (mm-30) REVERT: G 37 HIS cc_start: 0.7523 (m90) cc_final: 0.7270 (m170) REVERT: G 38 PHE cc_start: 0.6615 (m-80) cc_final: 0.5350 (m-80) REVERT: G 49 ARG cc_start: 0.6012 (ttt90) cc_final: 0.5368 (ttt90) REVERT: G 58 ARG cc_start: 0.7653 (ptp-110) cc_final: 0.7293 (ptp-170) REVERT: G 67 LYS cc_start: 0.8218 (tttt) cc_final: 0.7932 (ttmt) REVERT: G 87 ARG cc_start: 0.7628 (tmt170) cc_final: 0.7063 (tmm-80) REVERT: G 108 ASN cc_start: 0.7652 (m-40) cc_final: 0.7174 (m-40) REVERT: G 112 GLU cc_start: 0.7493 (mm-30) cc_final: 0.7191 (mm-30) REVERT: G 113 HIS cc_start: 0.7208 (t-90) cc_final: 0.6930 (t-170) REVERT: H 22 GLU cc_start: 0.7686 (tp30) cc_final: 0.7312 (tp30) REVERT: H 29 CYS cc_start: 0.7543 (m) cc_final: 0.6725 (p) REVERT: H 54 GLU cc_start: 0.7495 (tt0) cc_final: 0.7245 (tt0) REVERT: H 83 VAL cc_start: 0.7884 (t) cc_final: 0.7368 (t) REVERT: H 110 LYS cc_start: 0.8225 (tttt) cc_final: 0.7386 (ttpt) REVERT: I 12 ASP cc_start: 0.6813 (p0) cc_final: 0.6283 (p0) REVERT: I 13 LEU cc_start: 0.7786 (pp) cc_final: 0.7469 (pp) REVERT: I 15 GLU cc_start: 0.7742 (mt-10) cc_final: 0.7406 (mt-10) REVERT: I 22 GLU cc_start: 0.7953 (tp30) cc_final: 0.7721 (tp30) REVERT: I 29 CYS cc_start: 0.7316 (p) cc_final: 0.6942 (p) REVERT: I 74 GLU cc_start: 0.7140 (mp0) cc_final: 0.6818 (mp0) REVERT: I 79 LEU cc_start: 0.7831 (mt) cc_final: 0.7427 (mt) REVERT: I 87 ARG cc_start: 0.7224 (ttp80) cc_final: 0.6957 (tmm-80) REVERT: I 88 ARG cc_start: 0.6986 (ttm-80) cc_final: 0.6748 (ttm-80) REVERT: I 106 LEU cc_start: 0.8539 (tp) cc_final: 0.8244 (tp) REVERT: I 108 ASN cc_start: 0.7307 (m110) cc_final: 0.7083 (m110) REVERT: J 12 ASP cc_start: 0.7433 (p0) cc_final: 0.7045 (p0) REVERT: J 13 LEU cc_start: 0.8581 (pp) cc_final: 0.8164 (pp) REVERT: J 17 LYS cc_start: 0.8464 (mttm) cc_final: 0.8254 (mttm) REVERT: J 29 CYS cc_start: 0.8239 (m) cc_final: 0.7793 (p) REVERT: J 35 GLU cc_start: 0.7013 (mp0) cc_final: 0.6453 (mp0) REVERT: J 38 PHE cc_start: 0.6083 (m-10) cc_final: 0.5823 (m-10) REVERT: J 53 GLU cc_start: 0.7169 (mm-30) cc_final: 0.6891 (mm-30) REVERT: J 71 TYR cc_start: 0.7876 (m-10) cc_final: 0.7268 (m-80) REVERT: J 87 ARG cc_start: 0.7554 (ttp80) cc_final: 0.7030 (tmm-80) REVERT: J 104 LEU cc_start: 0.8018 (mt) cc_final: 0.7630 (mt) REVERT: K 12 ASP cc_start: 0.7535 (p0) cc_final: 0.7156 (p0) REVERT: K 18 LYS cc_start: 0.8255 (mtmt) cc_final: 0.7901 (mtmt) REVERT: K 48 SER cc_start: 0.6170 (t) cc_final: 0.5766 (t) REVERT: K 61 SER cc_start: 0.8056 (m) cc_final: 0.7611 (t) REVERT: K 67 LYS cc_start: 0.8493 (tttt) cc_final: 0.8165 (tttt) REVERT: K 87 ARG cc_start: 0.7930 (ttp80) cc_final: 0.7328 (ttp80) REVERT: K 107 ARG cc_start: 0.7874 (tpp-160) cc_final: 0.7667 (tpp-160) REVERT: K 115 LYS cc_start: 0.6527 (pttt) cc_final: 0.6299 (pttm) REVERT: L 23 ASN cc_start: 0.8442 (m110) cc_final: 0.8040 (t0) REVERT: L 53 GLU cc_start: 0.7017 (tp30) cc_final: 0.6763 (tp30) REVERT: L 67 LYS cc_start: 0.8133 (tttt) cc_final: 0.7332 (mtmt) REVERT: L 84 GLU cc_start: 0.7309 (tp30) cc_final: 0.6791 (tp30) REVERT: L 87 ARG cc_start: 0.7883 (tmt-80) cc_final: 0.7351 (tmt-80) REVERT: L 88 ARG cc_start: 0.7537 (tpp80) cc_final: 0.7198 (tpp80) REVERT: L 99 ILE cc_start: 0.7674 (pt) cc_final: 0.7422 (mt) REVERT: L 101 ASP cc_start: 0.7603 (t0) cc_final: 0.6988 (m-30) REVERT: L 102 GLU cc_start: 0.7462 (mt-10) cc_final: 0.7198 (mt-10) REVERT: L 105 LYS cc_start: 0.7915 (mmmt) cc_final: 0.7504 (mmmt) REVERT: M 13 LEU cc_start: 0.8395 (pp) cc_final: 0.7683 (mm) REVERT: M 17 LYS cc_start: 0.8630 (mttp) cc_final: 0.8333 (mttp) REVERT: M 18 LYS cc_start: 0.8279 (mtmt) cc_final: 0.7911 (mtmt) REVERT: M 47 LEU cc_start: 0.7335 (mp) cc_final: 0.7008 (mm) REVERT: M 67 LYS cc_start: 0.8158 (tttt) cc_final: 0.7644 (ttpt) REVERT: M 71 TYR cc_start: 0.7753 (m-10) cc_final: 0.7415 (m-10) REVERT: M 101 ASP cc_start: 0.7513 (m-30) cc_final: 0.7126 (m-30) REVERT: M 104 LEU cc_start: 0.7957 (mt) cc_final: 0.7630 (mt) REVERT: N 13 LEU cc_start: 0.8448 (pp) cc_final: 0.7311 (pp) REVERT: N 17 LYS cc_start: 0.8420 (mttp) cc_final: 0.8079 (mttp) REVERT: N 29 CYS cc_start: 0.6807 (m) cc_final: 0.5581 (t) REVERT: N 48 SER cc_start: 0.6454 (t) cc_final: 0.6190 (t) REVERT: N 62 ARG cc_start: 0.7416 (ttt180) cc_final: 0.6703 (ttt90) REVERT: N 67 LYS cc_start: 0.7840 (tttt) cc_final: 0.6944 (ttpt) REVERT: N 71 TYR cc_start: 0.7605 (m-10) cc_final: 0.7067 (m-10) REVERT: N 88 ARG cc_start: 0.7416 (mtt-85) cc_final: 0.6664 (mtt-85) REVERT: N 101 ASP cc_start: 0.7573 (t70) cc_final: 0.7115 (t0) REVERT: O 13 LEU cc_start: 0.8432 (pp) cc_final: 0.8179 (pp) REVERT: O 24 LEU cc_start: 0.8000 (tp) cc_final: 0.7748 (tt) REVERT: O 48 SER cc_start: 0.6267 (t) cc_final: 0.5784 (t) REVERT: O 50 GLU cc_start: 0.6599 (tt0) cc_final: 0.6292 (tt0) REVERT: O 51 ASP cc_start: 0.7779 (m-30) cc_final: 0.7440 (m-30) REVERT: O 53 GLU cc_start: 0.7357 (mm-30) cc_final: 0.6867 (mm-30) REVERT: O 62 ARG cc_start: 0.7878 (ttt180) cc_final: 0.7583 (ttm-80) REVERT: O 67 LYS cc_start: 0.7598 (tttt) cc_final: 0.7099 (mtpp) REVERT: O 84 GLU cc_start: 0.7087 (tp30) cc_final: 0.6764 (tp30) REVERT: O 101 ASP cc_start: 0.7748 (t70) cc_final: 0.7314 (m-30) REVERT: P 15 GLU cc_start: 0.7516 (mt-10) cc_final: 0.7283 (mt-10) REVERT: P 35 GLU cc_start: 0.7598 (pm20) cc_final: 0.7327 (pm20) REVERT: P 61 SER cc_start: 0.8261 (p) cc_final: 0.8056 (p) REVERT: P 70 ASP cc_start: 0.6658 (t0) cc_final: 0.6121 (t0) REVERT: P 77 LYS cc_start: 0.7761 (tttt) cc_final: 0.7455 (ttmm) REVERT: P 80 ASP cc_start: 0.8312 (m-30) cc_final: 0.8033 (m-30) REVERT: P 101 ASP cc_start: 0.7918 (t0) cc_final: 0.7562 (t70) REVERT: P 107 ARG cc_start: 0.7842 (tpp-160) cc_final: 0.7388 (tpp-160) REVERT: Q 15 GLU cc_start: 0.7911 (mt-10) cc_final: 0.7489 (mt-10) REVERT: Q 22 GLU cc_start: 0.7189 (tp30) cc_final: 0.6847 (tp30) REVERT: Q 24 LEU cc_start: 0.8119 (tp) cc_final: 0.7911 (tp) REVERT: Q 50 GLU cc_start: 0.7378 (tt0) cc_final: 0.7118 (tt0) REVERT: Q 54 GLU cc_start: 0.6876 (tm-30) cc_final: 0.6537 (tm-30) REVERT: Q 55 ILE cc_start: 0.7664 (mm) cc_final: 0.7425 (mm) REVERT: Q 64 ARG cc_start: 0.7550 (mtt180) cc_final: 0.7296 (mtt180) REVERT: Q 82 LEU cc_start: 0.7452 (mm) cc_final: 0.7232 (mm) REVERT: Q 99 ILE cc_start: 0.7841 (pt) cc_final: 0.7603 (pt) REVERT: Q 102 GLU cc_start: 0.7978 (mm-30) cc_final: 0.7562 (mm-30) REVERT: Q 107 ARG cc_start: 0.7968 (tpp-160) cc_final: 0.7471 (tpp-160) REVERT: Q 108 ASN cc_start: 0.8247 (m110) cc_final: 0.7934 (m110) REVERT: Q 111 LEU cc_start: 0.8148 (mt) cc_final: 0.7674 (mm) REVERT: R 22 GLU cc_start: 0.7664 (tp30) cc_final: 0.7243 (tp30) REVERT: R 24 LEU cc_start: 0.8310 (tp) cc_final: 0.7930 (tp) REVERT: R 32 ILE cc_start: 0.6683 (mm) cc_final: 0.6440 (mm) REVERT: R 49 ARG cc_start: 0.6324 (ttt-90) cc_final: 0.5966 (ttt-90) REVERT: R 57 CYS cc_start: 0.8070 (t) cc_final: 0.7854 (t) REVERT: R 67 LYS cc_start: 0.8261 (tttt) cc_final: 0.7499 (mtpp) REVERT: R 95 LEU cc_start: 0.6383 (tp) cc_final: 0.5971 (tp) REVERT: R 105 LYS cc_start: 0.8049 (mmmt) cc_final: 0.7753 (mmmt) REVERT: R 108 ASN cc_start: 0.8460 (m-40) cc_final: 0.8177 (t0) REVERT: S 18 LYS cc_start: 0.8282 (tttp) cc_final: 0.7939 (ttmm) REVERT: S 22 GLU cc_start: 0.7760 (tp30) cc_final: 0.7404 (tp30) REVERT: S 37 HIS cc_start: 0.7043 (m170) cc_final: 0.5569 (m-70) REVERT: S 38 PHE cc_start: 0.6744 (m-10) cc_final: 0.6460 (m-10) REVERT: S 48 SER cc_start: 0.7358 (t) cc_final: 0.6941 (t) REVERT: S 58 ARG cc_start: 0.6859 (mtm110) cc_final: 0.6647 (mtm110) REVERT: S 105 LYS cc_start: 0.8296 (mmmt) cc_final: 0.7985 (mmmt) REVERT: T 16 VAL cc_start: 0.8518 (m) cc_final: 0.8231 (p) REVERT: T 29 CYS cc_start: 0.7820 (p) cc_final: 0.7311 (t) REVERT: T 38 PHE cc_start: 0.6356 (m-10) cc_final: 0.5943 (m-10) REVERT: T 60 SER cc_start: 0.8294 (t) cc_final: 0.8017 (t) REVERT: T 67 LYS cc_start: 0.8054 (tttt) cc_final: 0.7732 (tttt) REVERT: T 84 GLU cc_start: 0.7199 (tp30) cc_final: 0.6773 (tp30) REVERT: T 88 ARG cc_start: 0.6941 (mtt-85) cc_final: 0.5927 (mtt-85) REVERT: T 105 LYS cc_start: 0.8221 (mmmt) cc_final: 0.7811 (mmmt) REVERT: T 107 ARG cc_start: 0.7657 (tpp-160) cc_final: 0.7156 (tpp-160) REVERT: T 110 LYS cc_start: 0.8861 (tttp) cc_final: 0.8220 (tttt) REVERT: T 112 GLU cc_start: 0.8043 (mm-30) cc_final: 0.7699 (mm-30) REVERT: U 15 GLU cc_start: 0.8010 (mp0) cc_final: 0.7448 (mp0) REVERT: U 18 LYS cc_start: 0.8306 (mtmt) cc_final: 0.7877 (mtmt) REVERT: U 22 GLU cc_start: 0.7900 (tp30) cc_final: 0.7559 (tp30) REVERT: U 25 ARG cc_start: 0.7396 (tpt-90) cc_final: 0.6574 (tmm-80) REVERT: U 48 SER cc_start: 0.7215 (t) cc_final: 0.6853 (p) REVERT: U 58 ARG cc_start: 0.7689 (mtt90) cc_final: 0.7479 (mmt90) REVERT: U 101 ASP cc_start: 0.7823 (t0) cc_final: 0.7339 (t0) REVERT: U 102 GLU cc_start: 0.7746 (tp30) cc_final: 0.6914 (tp30) REVERT: U 105 LYS cc_start: 0.8260 (mmmt) cc_final: 0.7572 (mmmt) REVERT: U 107 ARG cc_start: 0.7894 (tpp-160) cc_final: 0.7043 (tpp-160) REVERT: U 110 LYS cc_start: 0.8772 (ttmt) cc_final: 0.8331 (ttmt) REVERT: V 13 LEU cc_start: 0.8272 (pp) cc_final: 0.8057 (pp) REVERT: V 36 ARG cc_start: 0.7393 (ptp90) cc_final: 0.6973 (ptp90) REVERT: V 42 ARG cc_start: 0.7913 (ttt-90) cc_final: 0.7644 (ttt90) REVERT: V 49 ARG cc_start: 0.6855 (mtp85) cc_final: 0.6411 (mtp85) REVERT: V 67 LYS cc_start: 0.8094 (ttmm) cc_final: 0.7433 (ttmt) REVERT: V 75 ASN cc_start: 0.8471 (t0) cc_final: 0.8236 (t0) REVERT: V 77 LYS cc_start: 0.8271 (mtmm) cc_final: 0.8057 (mtmm) REVERT: V 89 GLU cc_start: 0.6607 (mp0) cc_final: 0.6244 (mp0) REVERT: V 107 ARG cc_start: 0.7880 (tpp-160) cc_final: 0.7273 (tpp-160) REVERT: V 110 LYS cc_start: 0.8584 (ptmt) cc_final: 0.8260 (ptmt) REVERT: V 112 GLU cc_start: 0.7929 (mm-30) cc_final: 0.7710 (mm-30) outliers start: 1 outliers final: 0 residues processed: 1635 average time/residue: 0.2285 time to fit residues: 572.2775 Evaluate side-chains 1602 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1602 time to evaluate : 1.171 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 202 optimal weight: 0.5980 chunk 101 optimal weight: 6.9990 chunk 379 optimal weight: 0.0370 chunk 382 optimal weight: 0.9980 chunk 297 optimal weight: 2.9990 chunk 161 optimal weight: 7.9990 chunk 95 optimal weight: 2.9990 chunk 155 optimal weight: 6.9990 chunk 181 optimal weight: 4.9990 chunk 388 optimal weight: 0.0980 chunk 245 optimal weight: 0.8980 overall best weight: 0.5258 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** q 76 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 37 HIS ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 73 GLN ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 75 ASN H 108 ASN ** I 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 108 ASN K 37 HIS ** M 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 73 GLN O 37 HIS ** O 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 73 GLN ** Q 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 HIS ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 40 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4242 r_free = 0.4242 target = 0.180562 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.3798 r_free = 0.3798 target = 0.147568 restraints weight = 66956.615| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3866 r_free = 0.3866 target = 0.152463 restraints weight = 37093.515| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3912 r_free = 0.3912 target = 0.155830 restraints weight = 23539.767| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3939 r_free = 0.3939 target = 0.157916 restraints weight = 16407.278| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3966 r_free = 0.3966 target = 0.159961 restraints weight = 12680.155| |-----------------------------------------------------------------------------| r_work (final): 0.3944 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6375 moved from start: 0.5900 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 34826 Z= 0.126 Angle : 0.709 10.402 46662 Z= 0.371 Chirality : 0.044 0.242 5478 Planarity : 0.004 0.072 5962 Dihedral : 6.718 86.866 4642 Min Nonbonded Distance : 2.372 Molprobity Statistics. All-atom Clashscore : 13.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.37 % Favored : 92.63 % Rotamer: Outliers : 0.05 % Allowed : 2.20 % Favored : 97.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.43 (0.14), residues: 4136 helix: 0.42 (0.10), residues: 3014 sheet: None (None), residues: 0 loop : -2.09 (0.19), residues: 1122 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.009 0.001 ARG v 39 TYR 0.021 0.002 TYR E 27 PHE 0.025 0.002 PHE N 94 TRP 0.029 0.002 TRP m 54 HIS 0.015 0.001 HIS L 37 Details of bonding type rmsd covalent geometry : bond 0.00251 (34804) covalent geometry : angle 0.70919 (46618) SS BOND : bond 0.00663 ( 22) SS BOND : angle 0.68728 ( 44) hydrogen bonds : bond 0.03592 ( 1826) hydrogen bonds : angle 5.14003 ( 5478) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1619 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1617 time to evaluate : 1.309 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: b 39 ARG cc_start: 0.8284 (mtt-85) cc_final: 0.7883 (mtt-85) REVERT: b 59 GLU cc_start: 0.7690 (pp20) cc_final: 0.7403 (pp20) REVERT: b 75 GLU cc_start: 0.7019 (mp0) cc_final: 0.6705 (mp0) REVERT: b 79 LEU cc_start: 0.6993 (mt) cc_final: 0.6740 (mt) REVERT: b 85 GLU cc_start: 0.6242 (mm-30) cc_final: 0.6041 (mm-30) REVERT: b 96 MET cc_start: 0.7842 (mtp) cc_final: 0.7557 (mtp) REVERT: c 45 LEU cc_start: 0.8803 (mt) cc_final: 0.8565 (mt) REVERT: c 75 GLU cc_start: 0.6595 (mp0) cc_final: 0.5860 (mp0) REVERT: c 79 LEU cc_start: 0.7353 (mt) cc_final: 0.7057 (mt) REVERT: c 96 MET cc_start: 0.7545 (mtp) cc_final: 0.7208 (mtp) REVERT: d 75 GLU cc_start: 0.7006 (mp0) cc_final: 0.6580 (mp0) REVERT: d 94 LYS cc_start: 0.8241 (mmtt) cc_final: 0.7894 (mmtt) REVERT: d 96 MET cc_start: 0.7450 (mtp) cc_final: 0.7219 (mtp) REVERT: e 76 GLN cc_start: 0.6012 (mp10) cc_final: 0.5750 (mp10) REVERT: e 90 LEU cc_start: 0.7900 (tp) cc_final: 0.7658 (tp) REVERT: e 94 LYS cc_start: 0.8033 (mmtt) cc_final: 0.7475 (mmtt) REVERT: e 113 MET cc_start: 0.6930 (mmm) cc_final: 0.6429 (mmm) REVERT: f 90 LEU cc_start: 0.7241 (tp) cc_final: 0.7003 (tp) REVERT: f 96 MET cc_start: 0.7783 (mtm) cc_final: 0.7423 (mtm) REVERT: f 113 MET cc_start: 0.6823 (mmm) cc_final: 0.6274 (mmm) REVERT: g 35 GLU cc_start: 0.7471 (tp30) cc_final: 0.7143 (tp30) REVERT: g 55 ARG cc_start: 0.7241 (mmm-85) cc_final: 0.6999 (mmm-85) REVERT: g 96 MET cc_start: 0.6967 (mtp) cc_final: 0.6754 (mtp) REVERT: g 105 GLU cc_start: 0.8295 (mt-10) cc_final: 0.8006 (mt-10) REVERT: h 35 GLU cc_start: 0.7888 (tp30) cc_final: 0.7384 (tp30) REVERT: h 94 LYS cc_start: 0.7817 (mttp) cc_final: 0.7523 (mmtp) REVERT: h 110 LEU cc_start: 0.7950 (mt) cc_final: 0.7717 (mt) REVERT: h 113 MET cc_start: 0.6595 (ppp) cc_final: 0.5938 (ppp) REVERT: i 35 GLU cc_start: 0.7632 (tp30) cc_final: 0.7346 (tp30) REVERT: i 44 LEU cc_start: 0.8168 (tp) cc_final: 0.7946 (tp) REVERT: i 54 TRP cc_start: 0.7457 (p-90) cc_final: 0.6992 (p-90) REVERT: i 71 CYS cc_start: 0.7603 (p) cc_final: 0.7330 (p) REVERT: i 90 LEU cc_start: 0.7511 (tp) cc_final: 0.7200 (tp) REVERT: i 92 LEU cc_start: 0.8541 (tp) cc_final: 0.8274 (tp) REVERT: i 94 LYS cc_start: 0.7927 (mmtm) cc_final: 0.7587 (mmtm) REVERT: i 96 MET cc_start: 0.6969 (mtm) cc_final: 0.6768 (mtm) REVERT: i 105 GLU cc_start: 0.8192 (mt-10) cc_final: 0.7983 (mt-10) REVERT: i 110 LEU cc_start: 0.8353 (mt) cc_final: 0.7996 (mt) REVERT: i 113 MET cc_start: 0.7588 (tmm) cc_final: 0.7194 (ppp) REVERT: j 94 LYS cc_start: 0.8035 (mmmt) cc_final: 0.7650 (mmmt) REVERT: j 110 LEU cc_start: 0.8480 (mt) cc_final: 0.8156 (mt) REVERT: k 40 ARG cc_start: 0.7983 (tpp80) cc_final: 0.7514 (tpp80) REVERT: k 98 GLU cc_start: 0.7269 (mp0) cc_final: 0.6997 (mp0) REVERT: k 110 LEU cc_start: 0.8355 (mt) cc_final: 0.8108 (mt) REVERT: l 37 LEU cc_start: 0.8263 (mt) cc_final: 0.8056 (mt) REVERT: l 40 ARG cc_start: 0.7985 (tpp80) cc_final: 0.7258 (tpp80) REVERT: l 110 LEU cc_start: 0.8196 (mt) cc_final: 0.7979 (mt) REVERT: m 72 LEU cc_start: 0.7169 (tp) cc_final: 0.6883 (tp) REVERT: m 75 GLU cc_start: 0.7143 (mp0) cc_final: 0.6343 (mp0) REVERT: m 79 LEU cc_start: 0.7569 (mt) cc_final: 0.7310 (mt) REVERT: m 85 GLU cc_start: 0.8061 (mp0) cc_final: 0.7604 (mp0) REVERT: m 94 LYS cc_start: 0.8328 (tptt) cc_final: 0.8057 (tptt) REVERT: n 35 GLU cc_start: 0.7128 (tp30) cc_final: 0.6625 (tp30) REVERT: n 113 MET cc_start: 0.7944 (tpt) cc_final: 0.7341 (tpt) REVERT: o 79 LEU cc_start: 0.7594 (mt) cc_final: 0.7118 (mt) REVERT: o 94 LYS cc_start: 0.7732 (mmtt) cc_final: 0.7529 (mmtt) REVERT: p 76 GLN cc_start: 0.7900 (tm-30) cc_final: 0.7679 (tm-30) REVERT: q 94 LYS cc_start: 0.7859 (mmtt) cc_final: 0.7561 (mmtt) REVERT: r 74 LEU cc_start: 0.7829 (mt) cc_final: 0.7584 (mt) REVERT: s 93 LEU cc_start: 0.8386 (mp) cc_final: 0.8060 (mp) REVERT: s 96 MET cc_start: 0.7654 (mtp) cc_final: 0.7170 (ptp) REVERT: s 113 MET cc_start: 0.7506 (mmm) cc_final: 0.7018 (mmm) REVERT: t 45 LEU cc_start: 0.7904 (mt) cc_final: 0.7701 (mt) REVERT: t 74 LEU cc_start: 0.8080 (mt) cc_final: 0.7797 (mt) REVERT: t 78 SER cc_start: 0.7983 (t) cc_final: 0.7487 (p) REVERT: t 113 MET cc_start: 0.8194 (tpt) cc_final: 0.7622 (tpt) REVERT: u 39 ARG cc_start: 0.7770 (mtt-85) cc_final: 0.7407 (mtt-85) REVERT: u 55 ARG cc_start: 0.6757 (mmm-85) cc_final: 0.6273 (mmm-85) REVERT: u 96 MET cc_start: 0.7788 (mtp) cc_final: 0.7354 (ptp) REVERT: u 113 MET cc_start: 0.7175 (mmm) cc_final: 0.6210 (mmm) REVERT: v 54 TRP cc_start: 0.8061 (p-90) cc_final: 0.6805 (p-90) REVERT: v 55 ARG cc_start: 0.7077 (mmm-85) cc_final: 0.6867 (mmm-85) REVERT: v 113 MET cc_start: 0.7084 (mmm) cc_final: 0.6598 (mmm) REVERT: A 13 LEU cc_start: 0.7835 (pp) cc_final: 0.7522 (mp) REVERT: A 15 GLU cc_start: 0.7730 (mt-10) cc_final: 0.7348 (mt-10) REVERT: A 18 LYS cc_start: 0.8359 (ttmm) cc_final: 0.8094 (ttmm) REVERT: A 23 ASN cc_start: 0.7981 (m-40) cc_final: 0.7730 (m-40) REVERT: A 36 ARG cc_start: 0.7559 (mpp80) cc_final: 0.7214 (mpp80) REVERT: A 56 SER cc_start: 0.8349 (m) cc_final: 0.8059 (p) REVERT: A 74 GLU cc_start: 0.7266 (mt-10) cc_final: 0.6837 (mt-10) REVERT: A 84 GLU cc_start: 0.6599 (tp30) cc_final: 0.6074 (tp30) REVERT: A 85 SER cc_start: 0.8111 (m) cc_final: 0.7908 (m) REVERT: A 102 GLU cc_start: 0.6436 (tp30) cc_final: 0.6148 (tp30) REVERT: A 108 ASN cc_start: 0.8149 (m-40) cc_final: 0.7536 (t0) REVERT: B 12 ASP cc_start: 0.7743 (p0) cc_final: 0.7184 (p0) REVERT: B 15 GLU cc_start: 0.7504 (mt-10) cc_final: 0.7179 (mt-10) REVERT: B 23 ASN cc_start: 0.8129 (m-40) cc_final: 0.7921 (m-40) REVERT: B 24 LEU cc_start: 0.8482 (tp) cc_final: 0.8175 (tp) REVERT: B 29 CYS cc_start: 0.7960 (m) cc_final: 0.7060 (p) REVERT: B 37 HIS cc_start: 0.7381 (m170) cc_final: 0.7179 (m170) REVERT: B 106 LEU cc_start: 0.8832 (tp) cc_final: 0.8486 (tp) REVERT: C 12 ASP cc_start: 0.8098 (p0) cc_final: 0.7854 (p0) REVERT: C 35 GLU cc_start: 0.6993 (mp0) cc_final: 0.6780 (mt-10) REVERT: C 51 ASP cc_start: 0.8090 (m-30) cc_final: 0.7768 (m-30) REVERT: C 53 GLU cc_start: 0.7396 (mp0) cc_final: 0.6531 (mp0) REVERT: C 101 ASP cc_start: 0.6886 (t0) cc_final: 0.6550 (m-30) REVERT: C 107 ARG cc_start: 0.7659 (mmp-170) cc_final: 0.7116 (mmp-170) REVERT: C 110 LYS cc_start: 0.8197 (ttmm) cc_final: 0.7279 (ttmm) REVERT: D 23 ASN cc_start: 0.8047 (m-40) cc_final: 0.7625 (m-40) REVERT: D 28 LEU cc_start: 0.7437 (tp) cc_final: 0.7059 (tp) REVERT: D 70 ASP cc_start: 0.6613 (t0) cc_final: 0.6066 (t0) REVERT: D 77 LYS cc_start: 0.6819 (mmmm) cc_final: 0.6518 (mmmm) REVERT: D 104 LEU cc_start: 0.7751 (mt) cc_final: 0.7403 (mt) REVERT: D 105 LYS cc_start: 0.7553 (mmmt) cc_final: 0.6831 (mmmt) REVERT: D 107 ARG cc_start: 0.7760 (tpp-160) cc_final: 0.7559 (tpp-160) REVERT: D 108 ASN cc_start: 0.7747 (m-40) cc_final: 0.7111 (m-40) REVERT: E 15 GLU cc_start: 0.7763 (mt-10) cc_final: 0.7379 (mt-10) REVERT: E 16 VAL cc_start: 0.8596 (m) cc_final: 0.8329 (p) REVERT: E 22 GLU cc_start: 0.7382 (tp30) cc_final: 0.6683 (tp30) REVERT: E 23 ASN cc_start: 0.7982 (m-40) cc_final: 0.7767 (m-40) REVERT: E 28 LEU cc_start: 0.7852 (tp) cc_final: 0.7427 (tp) REVERT: E 29 CYS cc_start: 0.8154 (m) cc_final: 0.7089 (p) REVERT: E 50 GLU cc_start: 0.7609 (mt-10) cc_final: 0.7285 (mt-10) REVERT: E 80 ASP cc_start: 0.7994 (m-30) cc_final: 0.7765 (m-30) REVERT: E 105 LYS cc_start: 0.7343 (mmmt) cc_final: 0.6426 (mmmt) REVERT: E 108 ASN cc_start: 0.7859 (m-40) cc_final: 0.7361 (m-40) REVERT: E 110 LYS cc_start: 0.8475 (tttt) cc_final: 0.8175 (ttpt) REVERT: F 18 LYS cc_start: 0.8397 (mtmt) cc_final: 0.7975 (mtmt) REVERT: F 22 GLU cc_start: 0.7391 (mm-30) cc_final: 0.6567 (mm-30) REVERT: F 38 PHE cc_start: 0.6366 (m-80) cc_final: 0.5623 (m-80) REVERT: F 74 GLU cc_start: 0.7377 (mm-30) cc_final: 0.6802 (mm-30) REVERT: F 84 GLU cc_start: 0.7580 (tp30) cc_final: 0.7232 (tp30) REVERT: F 105 LYS cc_start: 0.8019 (mmmt) cc_final: 0.7202 (mmmt) REVERT: F 107 ARG cc_start: 0.7680 (tpp-160) cc_final: 0.7235 (tpp-160) REVERT: F 111 LEU cc_start: 0.8406 (tt) cc_final: 0.8005 (tt) REVERT: G 16 VAL cc_start: 0.8841 (m) cc_final: 0.8555 (p) REVERT: G 22 GLU cc_start: 0.7913 (mm-30) cc_final: 0.7599 (mm-30) REVERT: G 37 HIS cc_start: 0.6995 (m90) cc_final: 0.6439 (m-70) REVERT: G 38 PHE cc_start: 0.6494 (m-80) cc_final: 0.6024 (m-80) REVERT: G 49 ARG cc_start: 0.5878 (ttt90) cc_final: 0.4625 (ttt90) REVERT: G 51 ASP cc_start: 0.7551 (m-30) cc_final: 0.7182 (m-30) REVERT: G 52 THR cc_start: 0.7662 (p) cc_final: 0.7249 (p) REVERT: G 53 GLU cc_start: 0.6959 (mp0) cc_final: 0.6203 (mp0) REVERT: G 69 LEU cc_start: 0.8341 (mp) cc_final: 0.8118 (mp) REVERT: G 105 LYS cc_start: 0.7953 (tptm) cc_final: 0.7715 (tptm) REVERT: G 108 ASN cc_start: 0.7692 (m-40) cc_final: 0.7229 (m-40) REVERT: G 112 GLU cc_start: 0.7455 (mm-30) cc_final: 0.7066 (mm-30) REVERT: G 113 HIS cc_start: 0.7200 (t-90) cc_final: 0.6902 (t-170) REVERT: H 22 GLU cc_start: 0.7665 (tp30) cc_final: 0.6929 (tp30) REVERT: H 29 CYS cc_start: 0.7405 (m) cc_final: 0.6475 (p) REVERT: H 52 THR cc_start: 0.7690 (p) cc_final: 0.7235 (p) REVERT: H 53 GLU cc_start: 0.6778 (mp0) cc_final: 0.5967 (mp0) REVERT: H 75 ASN cc_start: 0.7875 (OUTLIER) cc_final: 0.7480 (t0) REVERT: H 106 LEU cc_start: 0.7909 (tp) cc_final: 0.7666 (tp) REVERT: H 110 LYS cc_start: 0.8222 (tttt) cc_final: 0.7583 (ttpt) REVERT: I 12 ASP cc_start: 0.6636 (p0) cc_final: 0.6013 (p0) REVERT: I 13 LEU cc_start: 0.7615 (pp) cc_final: 0.7307 (pp) REVERT: I 15 GLU cc_start: 0.7712 (mt-10) cc_final: 0.7402 (mt-10) REVERT: I 22 GLU cc_start: 0.7915 (tp30) cc_final: 0.7694 (tp30) REVERT: I 49 ARG cc_start: 0.4915 (ttp80) cc_final: 0.4627 (ttp80) REVERT: I 74 GLU cc_start: 0.7173 (mp0) cc_final: 0.6850 (mp0) REVERT: I 84 GLU cc_start: 0.7337 (tp30) cc_final: 0.7128 (tp30) REVERT: I 106 LEU cc_start: 0.8443 (tp) cc_final: 0.8167 (tp) REVERT: I 107 ARG cc_start: 0.7472 (tpp-160) cc_final: 0.7226 (tpp-160) REVERT: I 111 LEU cc_start: 0.7501 (mt) cc_final: 0.7300 (mt) REVERT: J 12 ASP cc_start: 0.7432 (p0) cc_final: 0.7053 (p0) REVERT: J 13 LEU cc_start: 0.8602 (pp) cc_final: 0.8092 (pp) REVERT: J 15 GLU cc_start: 0.7460 (mt-10) cc_final: 0.7219 (mt-10) REVERT: J 17 LYS cc_start: 0.8465 (mttm) cc_final: 0.8197 (mttm) REVERT: J 29 CYS cc_start: 0.8216 (m) cc_final: 0.7641 (p) REVERT: J 35 GLU cc_start: 0.7114 (mp0) cc_final: 0.6885 (mp0) REVERT: J 47 LEU cc_start: 0.6784 (mp) cc_final: 0.6542 (mt) REVERT: J 48 SER cc_start: 0.6027 (t) cc_final: 0.5618 (p) REVERT: J 53 GLU cc_start: 0.7090 (mm-30) cc_final: 0.6865 (mm-30) REVERT: J 71 TYR cc_start: 0.7680 (m-10) cc_final: 0.7286 (m-80) REVERT: J 77 LYS cc_start: 0.7229 (tttt) cc_final: 0.6818 (ttpp) REVERT: J 101 ASP cc_start: 0.7513 (t0) cc_final: 0.7218 (t0) REVERT: J 104 LEU cc_start: 0.8012 (mt) cc_final: 0.7668 (mt) REVERT: J 107 ARG cc_start: 0.7660 (tpm170) cc_final: 0.7291 (tpm170) REVERT: J 108 ASN cc_start: 0.7379 (m110) cc_final: 0.7130 (m110) REVERT: K 12 ASP cc_start: 0.7395 (p0) cc_final: 0.7033 (p0) REVERT: K 15 GLU cc_start: 0.7815 (mt-10) cc_final: 0.7609 (mt-10) REVERT: K 18 LYS cc_start: 0.8284 (mtmt) cc_final: 0.7839 (mtmt) REVERT: K 23 ASN cc_start: 0.8224 (m110) cc_final: 0.7914 (t0) REVERT: K 61 SER cc_start: 0.7974 (m) cc_final: 0.7475 (t) REVERT: K 67 LYS cc_start: 0.8445 (tttt) cc_final: 0.7789 (ttmt) REVERT: K 107 ARG cc_start: 0.8054 (tpp-160) cc_final: 0.7657 (tpp-160) REVERT: K 111 LEU cc_start: 0.7366 (mt) cc_final: 0.6524 (mt) REVERT: K 115 LYS cc_start: 0.6551 (pttt) cc_final: 0.6211 (pttm) REVERT: L 23 ASN cc_start: 0.8403 (m110) cc_final: 0.7940 (t0) REVERT: L 53 GLU cc_start: 0.6952 (tp30) cc_final: 0.6747 (tp30) REVERT: L 67 LYS cc_start: 0.8091 (tttt) cc_final: 0.7302 (mtmt) REVERT: L 87 ARG cc_start: 0.7789 (tmt-80) cc_final: 0.7040 (tmt-80) REVERT: L 88 ARG cc_start: 0.7499 (tpp80) cc_final: 0.7107 (tpp80) REVERT: L 99 ILE cc_start: 0.7533 (pt) cc_final: 0.7325 (mt) REVERT: M 13 LEU cc_start: 0.8260 (pp) cc_final: 0.7500 (mm) REVERT: M 15 GLU cc_start: 0.7150 (mt-10) cc_final: 0.6927 (mt-10) REVERT: M 17 LYS cc_start: 0.8550 (mttp) cc_final: 0.8228 (mttp) REVERT: M 18 LYS cc_start: 0.8236 (mtmt) cc_final: 0.7808 (mtmt) REVERT: M 47 LEU cc_start: 0.7097 (mp) cc_final: 0.6790 (mm) REVERT: M 67 LYS cc_start: 0.8066 (tttt) cc_final: 0.7318 (ttpt) REVERT: M 88 ARG cc_start: 0.5968 (ptp-170) cc_final: 0.5600 (ptp-170) REVERT: M 101 ASP cc_start: 0.7342 (m-30) cc_final: 0.6936 (m-30) REVERT: M 104 LEU cc_start: 0.7942 (mt) cc_final: 0.7658 (mt) REVERT: M 107 ARG cc_start: 0.8116 (tpp-160) cc_final: 0.7479 (tpp-160) REVERT: N 12 ASP cc_start: 0.7074 (p0) cc_final: 0.6864 (p0) REVERT: N 13 LEU cc_start: 0.8337 (pp) cc_final: 0.7426 (pp) REVERT: N 15 GLU cc_start: 0.7569 (mt-10) cc_final: 0.7301 (mt-10) REVERT: N 17 LYS cc_start: 0.8409 (mttp) cc_final: 0.8118 (mttp) REVERT: N 29 CYS cc_start: 0.6285 (m) cc_final: 0.4907 (t) REVERT: N 42 ARG cc_start: 0.7870 (tmm-80) cc_final: 0.7068 (tmm-80) REVERT: N 48 SER cc_start: 0.6340 (t) cc_final: 0.5220 (t) REVERT: N 67 LYS cc_start: 0.7788 (tttt) cc_final: 0.6948 (ttpt) REVERT: N 71 TYR cc_start: 0.7555 (m-10) cc_final: 0.6820 (m-10) REVERT: N 88 ARG cc_start: 0.7260 (mtt-85) cc_final: 0.6611 (mtt-85) REVERT: N 101 ASP cc_start: 0.7480 (t70) cc_final: 0.7232 (t0) REVERT: N 107 ARG cc_start: 0.8120 (tpp-160) cc_final: 0.7140 (tpp-160) REVERT: O 15 GLU cc_start: 0.7508 (mt-10) cc_final: 0.7297 (mt-10) REVERT: O 17 LYS cc_start: 0.8251 (mmtm) cc_final: 0.8048 (mmtm) REVERT: O 35 GLU cc_start: 0.6951 (mp0) cc_final: 0.6593 (mp0) REVERT: O 48 SER cc_start: 0.6279 (t) cc_final: 0.5978 (t) REVERT: O 53 GLU cc_start: 0.7428 (mm-30) cc_final: 0.6926 (mm-30) REVERT: O 62 ARG cc_start: 0.7725 (ttt180) cc_final: 0.7460 (ttm170) REVERT: O 67 LYS cc_start: 0.7253 (tttt) cc_final: 0.6851 (mtpp) REVERT: O 107 ARG cc_start: 0.7376 (mmp-170) cc_final: 0.7153 (mmp-170) REVERT: P 15 GLU cc_start: 0.7511 (mt-10) cc_final: 0.7241 (mt-10) REVERT: P 35 GLU cc_start: 0.7689 (pm20) cc_final: 0.7403 (pm20) REVERT: P 48 SER cc_start: 0.6443 (t) cc_final: 0.5438 (t) REVERT: P 51 ASP cc_start: 0.7254 (m-30) cc_final: 0.6707 (m-30) REVERT: P 62 ARG cc_start: 0.7901 (ttt180) cc_final: 0.7507 (ttt180) REVERT: P 70 ASP cc_start: 0.6749 (t0) cc_final: 0.6262 (t0) REVERT: P 77 LYS cc_start: 0.7904 (tttt) cc_final: 0.7544 (ttmm) REVERT: P 84 GLU cc_start: 0.6892 (tp30) cc_final: 0.6634 (tp30) REVERT: P 107 ARG cc_start: 0.7951 (tpp-160) cc_final: 0.7495 (tpp-160) REVERT: P 108 ASN cc_start: 0.8147 (t0) cc_final: 0.7797 (t0) REVERT: Q 22 GLU cc_start: 0.7063 (tp30) cc_final: 0.6690 (tp30) REVERT: Q 41 LEU cc_start: 0.8224 (mp) cc_final: 0.8004 (mp) REVERT: Q 50 GLU cc_start: 0.7448 (tt0) cc_final: 0.7230 (tt0) REVERT: Q 54 GLU cc_start: 0.6824 (tm-30) cc_final: 0.6393 (tm-30) REVERT: Q 56 SER cc_start: 0.8243 (t) cc_final: 0.8007 (p) REVERT: Q 61 SER cc_start: 0.8308 (m) cc_final: 0.7660 (m) REVERT: Q 64 ARG cc_start: 0.7384 (mtt180) cc_final: 0.7113 (mtt180) REVERT: Q 82 LEU cc_start: 0.7429 (mm) cc_final: 0.7190 (mm) REVERT: Q 99 ILE cc_start: 0.7771 (pt) cc_final: 0.7516 (pt) REVERT: Q 101 ASP cc_start: 0.7996 (t0) cc_final: 0.7684 (t0) REVERT: Q 102 GLU cc_start: 0.7855 (mm-30) cc_final: 0.7466 (mm-30) REVERT: Q 106 LEU cc_start: 0.8256 (tp) cc_final: 0.8043 (tp) REVERT: Q 107 ARG cc_start: 0.7979 (tpp-160) cc_final: 0.7382 (tpp-160) REVERT: Q 108 ASN cc_start: 0.8183 (m110) cc_final: 0.7914 (m110) REVERT: Q 111 LEU cc_start: 0.8125 (mt) cc_final: 0.7424 (mm) REVERT: R 16 VAL cc_start: 0.8503 (m) cc_final: 0.8241 (p) REVERT: R 22 GLU cc_start: 0.7532 (tp30) cc_final: 0.7116 (tp30) REVERT: R 24 LEU cc_start: 0.8141 (tp) cc_final: 0.7865 (tp) REVERT: R 36 ARG cc_start: 0.7376 (ttp80) cc_final: 0.6924 (ttp80) REVERT: R 42 ARG cc_start: 0.8415 (tpt-90) cc_final: 0.8149 (tpt-90) REVERT: R 49 ARG cc_start: 0.6368 (ttt-90) cc_final: 0.5389 (ttt180) REVERT: R 52 THR cc_start: 0.8032 (p) cc_final: 0.7772 (p) REVERT: R 53 GLU cc_start: 0.7522 (mm-30) cc_final: 0.7235 (mm-30) REVERT: R 57 CYS cc_start: 0.7939 (t) cc_final: 0.7725 (t) REVERT: R 61 SER cc_start: 0.8229 (t) cc_final: 0.7548 (p) REVERT: R 67 LYS cc_start: 0.8092 (tttt) cc_final: 0.7417 (mtpp) REVERT: R 70 ASP cc_start: 0.6989 (t70) cc_final: 0.6250 (t0) REVERT: R 85 SER cc_start: 0.7250 (t) cc_final: 0.6979 (p) REVERT: R 88 ARG cc_start: 0.5956 (mtt-85) cc_final: 0.5582 (mtt-85) REVERT: S 18 LYS cc_start: 0.8208 (tttp) cc_final: 0.7917 (tttp) REVERT: S 22 GLU cc_start: 0.7706 (tp30) cc_final: 0.7386 (tp30) REVERT: S 58 ARG cc_start: 0.6642 (mtm110) cc_final: 0.6400 (mtm110) REVERT: S 105 LYS cc_start: 0.8358 (mmmt) cc_final: 0.7966 (mmmt) REVERT: T 16 VAL cc_start: 0.8454 (m) cc_final: 0.8142 (p) REVERT: T 22 GLU cc_start: 0.7613 (tp30) cc_final: 0.7275 (tp30) REVERT: T 29 CYS cc_start: 0.7749 (p) cc_final: 0.7205 (t) REVERT: T 36 ARG cc_start: 0.7254 (ttp80) cc_final: 0.6658 (ttp80) REVERT: T 42 ARG cc_start: 0.7890 (tmt-80) cc_final: 0.7607 (tmt-80) REVERT: T 60 SER cc_start: 0.8330 (t) cc_final: 0.8123 (p) REVERT: T 61 SER cc_start: 0.8437 (m) cc_final: 0.8067 (p) REVERT: T 67 LYS cc_start: 0.8030 (tttt) cc_final: 0.7664 (ttmm) REVERT: T 101 ASP cc_start: 0.8115 (t0) cc_final: 0.7332 (t0) REVERT: T 104 LEU cc_start: 0.8360 (mt) cc_final: 0.8155 (mt) REVERT: T 105 LYS cc_start: 0.8196 (mmmt) cc_final: 0.7649 (mmmt) REVERT: T 107 ARG cc_start: 0.7633 (tpp-160) cc_final: 0.7031 (tpp-160) REVERT: T 110 LYS cc_start: 0.8852 (tttp) cc_final: 0.8099 (tttt) REVERT: T 112 GLU cc_start: 0.8007 (mm-30) cc_final: 0.7673 (mm-30) REVERT: U 15 GLU cc_start: 0.7961 (mp0) cc_final: 0.7558 (mp0) REVERT: U 18 LYS cc_start: 0.8213 (mtmt) cc_final: 0.7791 (mtmt) REVERT: U 22 GLU cc_start: 0.7829 (tp30) cc_final: 0.7538 (tp30) REVERT: U 25 ARG cc_start: 0.7088 (tpt-90) cc_final: 0.6534 (tmm160) REVERT: U 48 SER cc_start: 0.7068 (t) cc_final: 0.6686 (p) REVERT: U 101 ASP cc_start: 0.7771 (t0) cc_final: 0.7205 (t0) REVERT: U 102 GLU cc_start: 0.7599 (tp30) cc_final: 0.7064 (tp30) REVERT: U 105 LYS cc_start: 0.8308 (mmmt) cc_final: 0.7530 (mmmt) REVERT: U 107 ARG cc_start: 0.7773 (tpp-160) cc_final: 0.6980 (tpp-160) REVERT: U 110 LYS cc_start: 0.8749 (ttmt) cc_final: 0.8461 (ttmt) REVERT: V 42 ARG cc_start: 0.7897 (ttt-90) cc_final: 0.7548 (ttt90) REVERT: V 67 LYS cc_start: 0.7956 (ttmm) cc_final: 0.7284 (ttmt) REVERT: V 75 ASN cc_start: 0.8433 (t0) cc_final: 0.8114 (t0) REVERT: V 77 LYS cc_start: 0.8171 (mtmm) cc_final: 0.7570 (mtpp) REVERT: V 80 ASP cc_start: 0.7606 (m-30) cc_final: 0.7309 (m-30) REVERT: V 89 GLU cc_start: 0.6250 (mp0) cc_final: 0.5834 (mp0) REVERT: V 104 LEU cc_start: 0.8541 (mt) cc_final: 0.8202 (mt) REVERT: V 112 GLU cc_start: 0.7912 (mm-30) cc_final: 0.7404 (mm-30) outliers start: 2 outliers final: 0 residues processed: 1618 average time/residue: 0.2250 time to fit residues: 559.7835 Evaluate side-chains 1587 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1586 time to evaluate : 1.287 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 261 optimal weight: 2.9990 chunk 235 optimal weight: 0.5980 chunk 321 optimal weight: 0.6980 chunk 70 optimal weight: 7.9990 chunk 210 optimal weight: 1.9990 chunk 198 optimal weight: 3.9990 chunk 252 optimal weight: 3.9990 chunk 320 optimal weight: 1.9990 chunk 189 optimal weight: 0.0980 chunk 93 optimal weight: 4.9990 chunk 285 optimal weight: 1.9990 overall best weight: 1.0784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 37 HIS ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 73 GLN H 37 HIS ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 37 HIS ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 37 HIS ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 37 HIS ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 73 GLN O 37 HIS ** O 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 37 HIS ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 HIS ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4223 r_free = 0.4223 target = 0.179233 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3774 r_free = 0.3774 target = 0.145979 restraints weight = 66491.747| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3843 r_free = 0.3843 target = 0.150858 restraints weight = 36884.721| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3888 r_free = 0.3888 target = 0.154144 restraints weight = 23433.613| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3917 r_free = 0.3917 target = 0.156334 restraints weight = 16413.353| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 30)----------------| | r_work = 0.3940 r_free = 0.3940 target = 0.158131 restraints weight = 12642.607| |-----------------------------------------------------------------------------| r_work (final): 0.3920 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6405 moved from start: 0.6103 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 34826 Z= 0.140 Angle : 0.734 15.734 46662 Z= 0.384 Chirality : 0.046 0.236 5478 Planarity : 0.004 0.051 5962 Dihedral : 6.708 87.389 4642 Min Nonbonded Distance : 2.361 Molprobity Statistics. All-atom Clashscore : 13.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.05 % Favored : 91.95 % Rotamer: Outliers : 0.05 % Allowed : 1.15 % Favored : 98.80 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.43 (0.14), residues: 4136 helix: 0.41 (0.10), residues: 3014 sheet: None (None), residues: 0 loop : -2.08 (0.19), residues: 1122 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.013 0.001 ARG v 39 TYR 0.015 0.002 TYR M 71 PHE 0.028 0.002 PHE k 109 TRP 0.021 0.002 TRP b 54 HIS 0.012 0.001 HIS L 37 Details of bonding type rmsd covalent geometry : bond 0.00282 (34804) covalent geometry : angle 0.73370 (46618) SS BOND : bond 0.00491 ( 22) SS BOND : angle 0.79361 ( 44) hydrogen bonds : bond 0.03963 ( 1826) hydrogen bonds : angle 5.24964 ( 5478) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1619 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1617 time to evaluate : 1.333 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: a 75 GLU cc_start: 0.7137 (mp0) cc_final: 0.6716 (mp0) REVERT: a 113 MET cc_start: 0.7064 (mmm) cc_final: 0.6703 (mmm) REVERT: b 39 ARG cc_start: 0.8280 (mtt-85) cc_final: 0.7884 (mtt-85) REVERT: b 59 GLU cc_start: 0.7714 (pp20) cc_final: 0.7412 (pp20) REVERT: b 75 GLU cc_start: 0.7013 (mp0) cc_final: 0.6672 (mp0) REVERT: b 79 LEU cc_start: 0.7185 (mt) cc_final: 0.6919 (mt) REVERT: b 85 GLU cc_start: 0.6304 (mm-30) cc_final: 0.6064 (mm-30) REVERT: b 96 MET cc_start: 0.7855 (mtp) cc_final: 0.7548 (mtp) REVERT: c 45 LEU cc_start: 0.8810 (mt) cc_final: 0.8564 (mt) REVERT: c 75 GLU cc_start: 0.6595 (mp0) cc_final: 0.6003 (mp0) REVERT: c 79 LEU cc_start: 0.7467 (mt) cc_final: 0.7190 (mt) REVERT: c 96 MET cc_start: 0.7543 (mtp) cc_final: 0.7200 (mtp) REVERT: d 75 GLU cc_start: 0.7007 (mp0) cc_final: 0.6474 (pm20) REVERT: d 94 LYS cc_start: 0.8259 (mmtt) cc_final: 0.7901 (mmtt) REVERT: d 96 MET cc_start: 0.7424 (mtp) cc_final: 0.7209 (mtp) REVERT: e 98 GLU cc_start: 0.7517 (mt-10) cc_final: 0.7294 (mt-10) REVERT: e 113 MET cc_start: 0.7012 (mmm) cc_final: 0.6617 (mmm) REVERT: f 96 MET cc_start: 0.7719 (mtm) cc_final: 0.7307 (mtm) REVERT: f 113 MET cc_start: 0.6898 (mmm) cc_final: 0.6294 (mmm) REVERT: g 35 GLU cc_start: 0.7437 (tp30) cc_final: 0.7143 (tp30) REVERT: g 57 LEU cc_start: 0.7822 (tp) cc_final: 0.7616 (tp) REVERT: g 96 MET cc_start: 0.6912 (mtp) cc_final: 0.6707 (mtp) REVERT: g 105 GLU cc_start: 0.8265 (mt-10) cc_final: 0.7979 (mt-10) REVERT: h 35 GLU cc_start: 0.7901 (tp30) cc_final: 0.7421 (tp30) REVERT: i 35 GLU cc_start: 0.7650 (tp30) cc_final: 0.7383 (tp30) REVERT: i 44 LEU cc_start: 0.8236 (tp) cc_final: 0.7990 (tp) REVERT: i 45 LEU cc_start: 0.8448 (mt) cc_final: 0.8231 (mt) REVERT: i 54 TRP cc_start: 0.7544 (p-90) cc_final: 0.6932 (p-90) REVERT: i 92 LEU cc_start: 0.8511 (tp) cc_final: 0.8257 (tp) REVERT: i 96 MET cc_start: 0.6969 (mtm) cc_final: 0.6765 (mtm) REVERT: i 105 GLU cc_start: 0.8216 (mt-10) cc_final: 0.7973 (mt-10) REVERT: j 94 LYS cc_start: 0.8051 (mmmt) cc_final: 0.7596 (mmmt) REVERT: j 110 LEU cc_start: 0.8491 (mt) cc_final: 0.8183 (mt) REVERT: k 40 ARG cc_start: 0.7925 (tpp80) cc_final: 0.7554 (tpp80) REVERT: k 75 GLU cc_start: 0.7181 (mp0) cc_final: 0.6639 (mp0) REVERT: k 98 GLU cc_start: 0.7281 (mp0) cc_final: 0.7021 (mp0) REVERT: l 37 LEU cc_start: 0.8242 (mt) cc_final: 0.8033 (mt) REVERT: l 40 ARG cc_start: 0.7984 (tpp80) cc_final: 0.7262 (tpp80) REVERT: l 110 LEU cc_start: 0.8190 (mt) cc_final: 0.7974 (mt) REVERT: m 75 GLU cc_start: 0.7338 (mp0) cc_final: 0.6567 (mp0) REVERT: m 79 LEU cc_start: 0.7615 (mt) cc_final: 0.7347 (mt) REVERT: m 94 LYS cc_start: 0.8407 (tptt) cc_final: 0.8107 (tptt) REVERT: n 35 GLU cc_start: 0.7096 (tp30) cc_final: 0.6600 (tp30) REVERT: n 113 MET cc_start: 0.7948 (tpt) cc_final: 0.7458 (tpt) REVERT: p 96 MET cc_start: 0.5265 (mmp) cc_final: 0.4750 (ptp) REVERT: q 94 LYS cc_start: 0.7833 (mmtt) cc_final: 0.7565 (mmtt) REVERT: r 74 LEU cc_start: 0.7852 (mt) cc_final: 0.7624 (mt) REVERT: s 93 LEU cc_start: 0.8340 (mp) cc_final: 0.8004 (mp) REVERT: s 96 MET cc_start: 0.7614 (mtp) cc_final: 0.7137 (mtm) REVERT: t 45 LEU cc_start: 0.7805 (mt) cc_final: 0.7596 (mt) REVERT: t 74 LEU cc_start: 0.8127 (mt) cc_final: 0.7868 (mt) REVERT: t 78 SER cc_start: 0.7844 (t) cc_final: 0.7413 (p) REVERT: t 113 MET cc_start: 0.8135 (tpt) cc_final: 0.7675 (tpt) REVERT: u 39 ARG cc_start: 0.7748 (mtt-85) cc_final: 0.7355 (mtt-85) REVERT: u 55 ARG cc_start: 0.6711 (mmm-85) cc_final: 0.6243 (mmm-85) REVERT: u 96 MET cc_start: 0.7865 (mtp) cc_final: 0.7385 (mtp) REVERT: u 113 MET cc_start: 0.7314 (mmm) cc_final: 0.6320 (mmm) REVERT: v 55 ARG cc_start: 0.7087 (mmm-85) cc_final: 0.6827 (mmm-85) REVERT: v 79 LEU cc_start: 0.6832 (mt) cc_final: 0.6612 (mt) REVERT: v 113 MET cc_start: 0.7083 (mmm) cc_final: 0.6595 (mmm) REVERT: A 13 LEU cc_start: 0.7842 (pp) cc_final: 0.7580 (mp) REVERT: A 15 GLU cc_start: 0.7749 (mt-10) cc_final: 0.7382 (mt-10) REVERT: A 18 LYS cc_start: 0.8355 (ttmm) cc_final: 0.8136 (ttmm) REVERT: A 23 ASN cc_start: 0.7926 (m-40) cc_final: 0.7683 (m-40) REVERT: A 69 LEU cc_start: 0.8096 (mp) cc_final: 0.7874 (mp) REVERT: A 80 ASP cc_start: 0.7762 (m-30) cc_final: 0.7544 (m-30) REVERT: A 102 GLU cc_start: 0.6487 (tp30) cc_final: 0.6199 (tp30) REVERT: A 108 ASN cc_start: 0.8164 (m-40) cc_final: 0.7556 (t0) REVERT: B 12 ASP cc_start: 0.7567 (p0) cc_final: 0.7041 (p0) REVERT: B 15 GLU cc_start: 0.7427 (mt-10) cc_final: 0.7200 (mt-10) REVERT: B 17 LYS cc_start: 0.8350 (mttm) cc_final: 0.8133 (mttm) REVERT: B 29 CYS cc_start: 0.7951 (m) cc_final: 0.7191 (p) REVERT: B 106 LEU cc_start: 0.8829 (tp) cc_final: 0.8492 (tp) REVERT: C 12 ASP cc_start: 0.8171 (p0) cc_final: 0.7881 (p0) REVERT: C 13 LEU cc_start: 0.8264 (mp) cc_final: 0.8060 (mp) REVERT: C 42 ARG cc_start: 0.7347 (mtp-110) cc_final: 0.6932 (mpt180) REVERT: C 53 GLU cc_start: 0.7419 (mp0) cc_final: 0.6576 (mp0) REVERT: C 87 ARG cc_start: 0.7351 (tmm160) cc_final: 0.7098 (ttp80) REVERT: D 23 ASN cc_start: 0.8067 (m-40) cc_final: 0.7772 (m-40) REVERT: D 35 GLU cc_start: 0.6857 (mp0) cc_final: 0.6604 (mp0) REVERT: D 70 ASP cc_start: 0.6563 (t0) cc_final: 0.6083 (t0) REVERT: D 77 LYS cc_start: 0.7084 (mmmm) cc_final: 0.6883 (mmmm) REVERT: D 104 LEU cc_start: 0.7817 (mt) cc_final: 0.7541 (mt) REVERT: D 105 LYS cc_start: 0.7553 (mmmt) cc_final: 0.6846 (mmmt) REVERT: D 107 ARG cc_start: 0.7922 (tpp-160) cc_final: 0.7070 (tpp-160) REVERT: D 108 ASN cc_start: 0.7858 (m-40) cc_final: 0.7379 (m-40) REVERT: D 111 LEU cc_start: 0.7777 (mt) cc_final: 0.6707 (mt) REVERT: E 15 GLU cc_start: 0.7826 (mt-10) cc_final: 0.7392 (mt-10) REVERT: E 16 VAL cc_start: 0.8618 (m) cc_final: 0.8365 (p) REVERT: E 22 GLU cc_start: 0.7260 (tp30) cc_final: 0.6537 (tp30) REVERT: E 23 ASN cc_start: 0.8038 (m-40) cc_final: 0.7830 (m-40) REVERT: E 28 LEU cc_start: 0.8045 (tp) cc_final: 0.7585 (tp) REVERT: E 29 CYS cc_start: 0.8081 (m) cc_final: 0.7072 (p) REVERT: E 35 GLU cc_start: 0.7183 (pm20) cc_final: 0.6647 (pm20) REVERT: E 105 LYS cc_start: 0.7434 (mmmt) cc_final: 0.6838 (mmmt) REVERT: F 18 LYS cc_start: 0.8395 (mtmt) cc_final: 0.8024 (mtmt) REVERT: F 22 GLU cc_start: 0.7363 (mm-30) cc_final: 0.6592 (mm-30) REVERT: F 38 PHE cc_start: 0.6354 (m-80) cc_final: 0.5648 (m-80) REVERT: F 84 GLU cc_start: 0.7576 (tp30) cc_final: 0.7234 (tp30) REVERT: F 105 LYS cc_start: 0.7947 (mmmt) cc_final: 0.7172 (mmmt) REVERT: F 107 ARG cc_start: 0.7764 (tpp-160) cc_final: 0.7299 (tpp-160) REVERT: F 111 LEU cc_start: 0.8439 (tt) cc_final: 0.8022 (tt) REVERT: G 16 VAL cc_start: 0.8828 (m) cc_final: 0.8573 (p) REVERT: G 22 GLU cc_start: 0.7955 (mm-30) cc_final: 0.7569 (mm-30) REVERT: G 37 HIS cc_start: 0.7209 (m90) cc_final: 0.6887 (m170) REVERT: G 38 PHE cc_start: 0.6447 (m-80) cc_final: 0.5921 (m-80) REVERT: G 49 ARG cc_start: 0.5907 (ttt90) cc_final: 0.4640 (ttt90) REVERT: G 51 ASP cc_start: 0.7565 (m-30) cc_final: 0.7091 (m-30) REVERT: G 52 THR cc_start: 0.7613 (p) cc_final: 0.7203 (p) REVERT: G 53 GLU cc_start: 0.6823 (mp0) cc_final: 0.6192 (mp0) REVERT: G 67 LYS cc_start: 0.8097 (tttt) cc_final: 0.7893 (ttmt) REVERT: G 69 LEU cc_start: 0.8432 (mp) cc_final: 0.8198 (mp) REVERT: G 87 ARG cc_start: 0.7556 (tmt170) cc_final: 0.7288 (ttt180) REVERT: G 95 LEU cc_start: 0.6748 (mt) cc_final: 0.6456 (mt) REVERT: G 108 ASN cc_start: 0.7645 (m-40) cc_final: 0.7137 (m-40) REVERT: G 112 GLU cc_start: 0.7567 (mm-30) cc_final: 0.7181 (mm-30) REVERT: G 113 HIS cc_start: 0.7235 (t-90) cc_final: 0.6943 (t-170) REVERT: H 22 GLU cc_start: 0.7716 (tp30) cc_final: 0.6993 (tp30) REVERT: H 29 CYS cc_start: 0.7429 (m) cc_final: 0.6538 (p) REVERT: H 51 ASP cc_start: 0.7666 (m-30) cc_final: 0.7346 (m-30) REVERT: H 54 GLU cc_start: 0.7486 (tt0) cc_final: 0.7055 (tt0) REVERT: H 106 LEU cc_start: 0.7769 (tp) cc_final: 0.7515 (tp) REVERT: H 110 LYS cc_start: 0.8245 (tttt) cc_final: 0.7532 (ttpt) REVERT: I 12 ASP cc_start: 0.6727 (p0) cc_final: 0.6241 (p0) REVERT: I 13 LEU cc_start: 0.7652 (pp) cc_final: 0.7405 (pp) REVERT: I 15 GLU cc_start: 0.7805 (mt-10) cc_final: 0.7418 (mt-10) REVERT: I 22 GLU cc_start: 0.7948 (tp30) cc_final: 0.7737 (tp30) REVERT: I 74 GLU cc_start: 0.7178 (mp0) cc_final: 0.6752 (mp0) REVERT: I 79 LEU cc_start: 0.7871 (mt) cc_final: 0.7479 (mt) REVERT: I 88 ARG cc_start: 0.6745 (ttm-80) cc_final: 0.6090 (ttm-80) REVERT: I 106 LEU cc_start: 0.8506 (tp) cc_final: 0.8253 (tp) REVERT: I 107 ARG cc_start: 0.7504 (tpp-160) cc_final: 0.7261 (tpp-160) REVERT: I 111 LEU cc_start: 0.7563 (mt) cc_final: 0.7237 (mt) REVERT: J 12 ASP cc_start: 0.7407 (p0) cc_final: 0.7008 (p0) REVERT: J 13 LEU cc_start: 0.8597 (pp) cc_final: 0.8172 (pp) REVERT: J 17 LYS cc_start: 0.8430 (mttm) cc_final: 0.8168 (mttm) REVERT: J 29 CYS cc_start: 0.8184 (m) cc_final: 0.7622 (p) REVERT: J 47 LEU cc_start: 0.6626 (mp) cc_final: 0.6424 (mt) REVERT: J 48 SER cc_start: 0.6193 (t) cc_final: 0.5814 (p) REVERT: J 71 TYR cc_start: 0.7881 (m-10) cc_final: 0.7337 (m-80) REVERT: J 77 LYS cc_start: 0.7389 (tttt) cc_final: 0.6945 (ttpp) REVERT: J 79 LEU cc_start: 0.7658 (mt) cc_final: 0.7230 (mt) REVERT: J 104 LEU cc_start: 0.8017 (mt) cc_final: 0.7634 (mt) REVERT: J 108 ASN cc_start: 0.7356 (m110) cc_final: 0.7074 (m110) REVERT: K 12 ASP cc_start: 0.7350 (p0) cc_final: 0.7070 (p0) REVERT: K 18 LYS cc_start: 0.8344 (mtmt) cc_final: 0.7929 (mtmt) REVERT: K 23 ASN cc_start: 0.8272 (m110) cc_final: 0.8000 (t0) REVERT: K 61 SER cc_start: 0.8007 (m) cc_final: 0.7551 (t) REVERT: K 67 LYS cc_start: 0.8453 (tttt) cc_final: 0.7784 (ttmt) REVERT: K 87 ARG cc_start: 0.7983 (ttp80) cc_final: 0.7440 (ttp80) REVERT: K 107 ARG cc_start: 0.7944 (tpp-160) cc_final: 0.7633 (tpp-160) REVERT: K 111 LEU cc_start: 0.7372 (mt) cc_final: 0.6264 (mt) REVERT: L 18 LYS cc_start: 0.8273 (ttpt) cc_final: 0.7987 (ttpt) REVERT: L 23 ASN cc_start: 0.8407 (m110) cc_final: 0.7976 (t0) REVERT: L 53 GLU cc_start: 0.7030 (tp30) cc_final: 0.6765 (tp30) REVERT: L 67 LYS cc_start: 0.7997 (tttt) cc_final: 0.7195 (mtmt) REVERT: L 87 ARG cc_start: 0.7845 (tmt-80) cc_final: 0.7048 (tmt-80) REVERT: L 88 ARG cc_start: 0.7569 (tpp80) cc_final: 0.7011 (tpp80) REVERT: L 99 ILE cc_start: 0.7720 (pt) cc_final: 0.7418 (mt) REVERT: M 13 LEU cc_start: 0.8166 (pp) cc_final: 0.7555 (mm) REVERT: M 15 GLU cc_start: 0.7277 (mt-10) cc_final: 0.7057 (mt-10) REVERT: M 17 LYS cc_start: 0.8589 (mttp) cc_final: 0.8294 (mttp) REVERT: M 18 LYS cc_start: 0.8192 (mtmt) cc_final: 0.7813 (mtmt) REVERT: M 47 LEU cc_start: 0.7210 (mp) cc_final: 0.6844 (mm) REVERT: M 67 LYS cc_start: 0.8144 (tttt) cc_final: 0.7445 (ttpt) REVERT: M 88 ARG cc_start: 0.6180 (ptp-170) cc_final: 0.5472 (ptp-170) REVERT: M 101 ASP cc_start: 0.7367 (m-30) cc_final: 0.7016 (m-30) REVERT: M 104 LEU cc_start: 0.7987 (mt) cc_final: 0.7654 (mt) REVERT: N 12 ASP cc_start: 0.7048 (p0) cc_final: 0.6720 (p0) REVERT: N 13 LEU cc_start: 0.8380 (pp) cc_final: 0.7441 (pp) REVERT: N 15 GLU cc_start: 0.7587 (mt-10) cc_final: 0.7264 (mt-10) REVERT: N 17 LYS cc_start: 0.8397 (mttp) cc_final: 0.8117 (mttp) REVERT: N 29 CYS cc_start: 0.6838 (m) cc_final: 0.5185 (t) REVERT: N 42 ARG cc_start: 0.7706 (tmm-80) cc_final: 0.7015 (tmm-80) REVERT: N 48 SER cc_start: 0.6698 (t) cc_final: 0.6369 (t) REVERT: N 67 LYS cc_start: 0.7871 (tttt) cc_final: 0.6927 (ttpt) REVERT: N 71 TYR cc_start: 0.7531 (m-10) cc_final: 0.6829 (m-10) REVERT: N 88 ARG cc_start: 0.7262 (mtt-85) cc_final: 0.6580 (mtt-85) REVERT: N 101 ASP cc_start: 0.7609 (t70) cc_final: 0.7243 (t0) REVERT: N 104 LEU cc_start: 0.8352 (mt) cc_final: 0.8060 (mt) REVERT: N 107 ARG cc_start: 0.8134 (tpp-160) cc_final: 0.7026 (tpp-160) REVERT: O 17 LYS cc_start: 0.8336 (mmtm) cc_final: 0.8010 (mmtm) REVERT: O 27 TYR cc_start: 0.7565 (t80) cc_final: 0.7320 (t80) REVERT: O 48 SER cc_start: 0.6312 (t) cc_final: 0.5497 (t) REVERT: O 50 GLU cc_start: 0.7005 (tt0) cc_final: 0.6622 (tt0) REVERT: O 51 ASP cc_start: 0.7748 (m-30) cc_final: 0.7503 (m-30) REVERT: O 53 GLU cc_start: 0.7418 (mm-30) cc_final: 0.6833 (mm-30) REVERT: O 62 ARG cc_start: 0.7792 (ttt180) cc_final: 0.6783 (ttt180) REVERT: O 67 LYS cc_start: 0.7324 (tttt) cc_final: 0.6867 (mtpp) REVERT: P 15 GLU cc_start: 0.7492 (mt-10) cc_final: 0.7286 (mt-10) REVERT: P 48 SER cc_start: 0.6795 (t) cc_final: 0.5853 (t) REVERT: P 51 ASP cc_start: 0.7207 (m-30) cc_final: 0.6619 (m-30) REVERT: P 62 ARG cc_start: 0.7893 (ttt180) cc_final: 0.7673 (ttt180) REVERT: P 70 ASP cc_start: 0.6720 (t0) cc_final: 0.6386 (t0) REVERT: P 77 LYS cc_start: 0.8060 (tttt) cc_final: 0.7694 (ttmm) REVERT: P 101 ASP cc_start: 0.7798 (t0) cc_final: 0.7483 (t70) REVERT: P 108 ASN cc_start: 0.8062 (t0) cc_final: 0.7711 (t0) REVERT: Q 22 GLU cc_start: 0.7035 (tp30) cc_final: 0.6636 (tp30) REVERT: Q 24 LEU cc_start: 0.8222 (tp) cc_final: 0.7906 (tt) REVERT: Q 54 GLU cc_start: 0.6834 (tm-30) cc_final: 0.6533 (tm-30) REVERT: Q 55 ILE cc_start: 0.7790 (mm) cc_final: 0.7467 (mm) REVERT: Q 99 ILE cc_start: 0.7865 (pt) cc_final: 0.7639 (pt) REVERT: Q 101 ASP cc_start: 0.8022 (t0) cc_final: 0.7803 (t0) REVERT: Q 102 GLU cc_start: 0.7926 (mm-30) cc_final: 0.7560 (mm-30) REVERT: Q 107 ARG cc_start: 0.7987 (tpp-160) cc_final: 0.7581 (tpp-160) REVERT: Q 108 ASN cc_start: 0.8191 (m110) cc_final: 0.7946 (m110) REVERT: R 16 VAL cc_start: 0.8564 (m) cc_final: 0.8302 (p) REVERT: R 22 GLU cc_start: 0.7583 (tp30) cc_final: 0.7075 (tp30) REVERT: R 24 LEU cc_start: 0.8192 (tp) cc_final: 0.7902 (tp) REVERT: R 49 ARG cc_start: 0.6203 (ttt-90) cc_final: 0.5225 (ttt-90) REVERT: R 52 THR cc_start: 0.7955 (p) cc_final: 0.7694 (p) REVERT: R 53 GLU cc_start: 0.7524 (mm-30) cc_final: 0.7256 (mm-30) REVERT: R 61 SER cc_start: 0.8260 (t) cc_final: 0.7550 (p) REVERT: R 67 LYS cc_start: 0.8088 (tttt) cc_final: 0.7384 (mtpp) REVERT: R 85 SER cc_start: 0.7391 (t) cc_final: 0.7032 (p) REVERT: R 88 ARG cc_start: 0.5797 (mtt-85) cc_final: 0.5303 (mtt-85) REVERT: R 105 LYS cc_start: 0.8034 (mmmt) cc_final: 0.7820 (mmmt) REVERT: S 18 LYS cc_start: 0.8244 (tttp) cc_final: 0.8015 (tttp) REVERT: S 22 GLU cc_start: 0.7801 (tp30) cc_final: 0.7468 (tp30) REVERT: S 25 ARG cc_start: 0.8174 (tpp80) cc_final: 0.7512 (ttt180) REVERT: S 36 ARG cc_start: 0.7333 (ptt90) cc_final: 0.6949 (ptt90) REVERT: S 37 HIS cc_start: 0.6919 (m90) cc_final: 0.6359 (m-70) REVERT: S 48 SER cc_start: 0.7362 (t) cc_final: 0.7077 (t) REVERT: S 58 ARG cc_start: 0.6684 (mtm110) cc_final: 0.6430 (mtm110) REVERT: S 105 LYS cc_start: 0.8318 (mmmt) cc_final: 0.7967 (mmmt) REVERT: T 16 VAL cc_start: 0.8471 (m) cc_final: 0.8164 (p) REVERT: T 22 GLU cc_start: 0.7606 (tp30) cc_final: 0.7344 (tp30) REVERT: T 29 CYS cc_start: 0.7708 (p) cc_final: 0.7251 (t) REVERT: T 36 ARG cc_start: 0.7319 (ttp80) cc_final: 0.7090 (ttp80) REVERT: T 60 SER cc_start: 0.8366 (t) cc_final: 0.8150 (p) REVERT: T 67 LYS cc_start: 0.7996 (tttt) cc_final: 0.7681 (ttmm) REVERT: T 101 ASP cc_start: 0.8099 (t0) cc_final: 0.7389 (t0) REVERT: T 104 LEU cc_start: 0.8339 (mt) cc_final: 0.8123 (mt) REVERT: T 105 LYS cc_start: 0.8217 (mmmt) cc_final: 0.7677 (mmmt) REVERT: T 107 ARG cc_start: 0.7607 (tpp-160) cc_final: 0.7035 (tpp-160) REVERT: T 110 LYS cc_start: 0.8852 (tttp) cc_final: 0.8092 (tttt) REVERT: U 15 GLU cc_start: 0.8004 (mp0) cc_final: 0.7636 (mp0) REVERT: U 18 LYS cc_start: 0.8262 (mtmt) cc_final: 0.7856 (mtmt) REVERT: U 22 GLU cc_start: 0.7901 (tp30) cc_final: 0.7604 (tp30) REVERT: U 48 SER cc_start: 0.7067 (t) cc_final: 0.6739 (p) REVERT: U 101 ASP cc_start: 0.7838 (t0) cc_final: 0.7547 (t0) REVERT: U 104 LEU cc_start: 0.8265 (mt) cc_final: 0.8028 (mt) REVERT: U 107 ARG cc_start: 0.7788 (tpp-160) cc_final: 0.7044 (tpp-160) REVERT: U 110 LYS cc_start: 0.8757 (ttmt) cc_final: 0.8438 (ttmt) REVERT: V 36 ARG cc_start: 0.7463 (ptp90) cc_final: 0.6870 (ptp90) REVERT: V 42 ARG cc_start: 0.7851 (ttt-90) cc_final: 0.7536 (ttt90) REVERT: V 54 GLU cc_start: 0.7696 (tt0) cc_final: 0.7174 (tt0) REVERT: V 67 LYS cc_start: 0.7972 (ttmm) cc_final: 0.7285 (ttmt) REVERT: V 75 ASN cc_start: 0.8573 (t0) cc_final: 0.8176 (t0) REVERT: V 77 LYS cc_start: 0.8220 (mtmm) cc_final: 0.7587 (mtpp) REVERT: V 80 ASP cc_start: 0.7539 (m-30) cc_final: 0.7314 (m-30) REVERT: V 89 GLU cc_start: 0.6577 (mp0) cc_final: 0.6166 (mp0) REVERT: V 102 GLU cc_start: 0.7404 (tp30) cc_final: 0.7115 (tp30) REVERT: V 107 ARG cc_start: 0.7892 (tpp-160) cc_final: 0.7298 (tpp-160) REVERT: V 112 GLU cc_start: 0.7886 (mm-30) cc_final: 0.7356 (mm-30) outliers start: 2 outliers final: 0 residues processed: 1617 average time/residue: 0.2238 time to fit residues: 554.9399 Evaluate side-chains 1587 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1587 time to evaluate : 1.334 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 106 optimal weight: 6.9990 chunk 119 optimal weight: 5.9990 chunk 162 optimal weight: 0.9980 chunk 274 optimal weight: 5.9990 chunk 253 optimal weight: 2.9990 chunk 332 optimal weight: 5.9990 chunk 360 optimal weight: 0.8980 chunk 16 optimal weight: 30.0000 chunk 142 optimal weight: 9.9990 chunk 38 optimal weight: 30.0000 chunk 196 optimal weight: 4.9990 overall best weight: 3.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 37 HIS ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 73 GLN H 37 HIS ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 37 HIS ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 37 HIS ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 73 GLN ** O 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 73 GLN ** R 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 37 HIS ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 HIS ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4165 r_free = 0.4165 target = 0.174864 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3700 r_free = 0.3700 target = 0.141236 restraints weight = 66304.112| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.3769 r_free = 0.3769 target = 0.145999 restraints weight = 36403.972| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3815 r_free = 0.3815 target = 0.149323 restraints weight = 23058.571| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3845 r_free = 0.3845 target = 0.151566 restraints weight = 16005.265| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 28)----------------| | r_work = 0.3870 r_free = 0.3870 target = 0.153419 restraints weight = 12098.166| |-----------------------------------------------------------------------------| r_work (final): 0.3840 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6500 moved from start: 0.6334 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.073 34826 Z= 0.251 Angle : 0.869 14.458 46662 Z= 0.468 Chirality : 0.052 0.282 5478 Planarity : 0.005 0.079 5962 Dihedral : 7.214 84.274 4642 Min Nonbonded Distance : 2.367 Molprobity Statistics. All-atom Clashscore : 17.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 9.36 % Favored : 90.64 % Rotamer: Outliers : 0.03 % Allowed : 0.82 % Favored : 99.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.92 (0.14), residues: 4136 helix: 0.06 (0.10), residues: 3036 sheet: None (None), residues: 0 loop : -2.34 (0.19), residues: 1100 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.019 0.001 ARG v 39 TYR 0.030 0.003 TYR D 71 PHE 0.038 0.003 PHE D 94 TRP 0.033 0.003 TRP t 54 HIS 0.015 0.002 HIS L 37 Details of bonding type rmsd covalent geometry : bond 0.00494 (34804) covalent geometry : angle 0.86863 (46618) SS BOND : bond 0.00442 ( 22) SS BOND : angle 1.04587 ( 44) hydrogen bonds : bond 0.05825 ( 1826) hydrogen bonds : angle 5.66581 ( 5478) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1646 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1645 time to evaluate : 1.035 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: a 75 GLU cc_start: 0.7115 (mp0) cc_final: 0.6685 (mp0) REVERT: a 113 MET cc_start: 0.7129 (mmm) cc_final: 0.6738 (mmm) REVERT: b 39 ARG cc_start: 0.8305 (mtt-85) cc_final: 0.7853 (mtt-85) REVERT: b 59 GLU cc_start: 0.7736 (pp20) cc_final: 0.7535 (pp20) REVERT: b 75 GLU cc_start: 0.7053 (mp0) cc_final: 0.6694 (mp0) REVERT: b 79 LEU cc_start: 0.7427 (mt) cc_final: 0.7191 (mt) REVERT: b 85 GLU cc_start: 0.6231 (mm-30) cc_final: 0.6001 (mm-30) REVERT: b 96 MET cc_start: 0.7851 (mtp) cc_final: 0.7541 (mtp) REVERT: c 45 LEU cc_start: 0.8801 (mt) cc_final: 0.8549 (mt) REVERT: c 75 GLU cc_start: 0.6620 (mp0) cc_final: 0.5994 (mp0) REVERT: c 79 LEU cc_start: 0.7439 (mt) cc_final: 0.7122 (mt) REVERT: c 96 MET cc_start: 0.7454 (mtp) cc_final: 0.7209 (mtp) REVERT: c 113 MET cc_start: 0.6441 (mmm) cc_final: 0.5779 (mmm) REVERT: d 55 ARG cc_start: 0.7442 (mmm-85) cc_final: 0.7184 (mmm-85) REVERT: d 75 GLU cc_start: 0.7085 (mp0) cc_final: 0.6608 (pm20) REVERT: d 76 GLN cc_start: 0.6640 (mt0) cc_final: 0.6382 (mt0) REVERT: d 94 LYS cc_start: 0.8287 (mmtt) cc_final: 0.7898 (mmtt) REVERT: d 96 MET cc_start: 0.7411 (mtp) cc_final: 0.7187 (mtp) REVERT: e 98 GLU cc_start: 0.7590 (mt-10) cc_final: 0.7331 (mt-10) REVERT: e 113 MET cc_start: 0.7012 (mmm) cc_final: 0.6633 (mmm) REVERT: f 96 MET cc_start: 0.7781 (mtm) cc_final: 0.7400 (mtm) REVERT: f 113 MET cc_start: 0.6943 (mmm) cc_final: 0.6308 (mmm) REVERT: g 35 GLU cc_start: 0.7591 (tp30) cc_final: 0.7244 (tp30) REVERT: g 90 LEU cc_start: 0.7530 (tp) cc_final: 0.6987 (tp) REVERT: g 94 LYS cc_start: 0.7955 (mmtt) cc_final: 0.7493 (mmtt) REVERT: g 96 MET cc_start: 0.6969 (mtp) cc_final: 0.6738 (mtp) REVERT: g 105 GLU cc_start: 0.8244 (mt-10) cc_final: 0.7910 (mt-10) REVERT: h 35 GLU cc_start: 0.8021 (tp30) cc_final: 0.7500 (tp30) REVERT: i 35 GLU cc_start: 0.7788 (tp30) cc_final: 0.7520 (tp30) REVERT: i 44 LEU cc_start: 0.8233 (tp) cc_final: 0.7983 (tp) REVERT: i 45 LEU cc_start: 0.8461 (mt) cc_final: 0.8208 (mt) REVERT: i 71 CYS cc_start: 0.7635 (p) cc_final: 0.7386 (p) REVERT: i 90 LEU cc_start: 0.7523 (tp) cc_final: 0.7225 (tp) REVERT: i 94 LYS cc_start: 0.8099 (mmtm) cc_final: 0.7813 (mmtm) REVERT: i 96 MET cc_start: 0.6598 (mtm) cc_final: 0.6374 (mtm) REVERT: i 105 GLU cc_start: 0.8361 (mt-10) cc_final: 0.8044 (mt-10) REVERT: j 92 LEU cc_start: 0.7815 (tp) cc_final: 0.7587 (tp) REVERT: j 110 LEU cc_start: 0.8537 (mt) cc_final: 0.8203 (mt) REVERT: k 40 ARG cc_start: 0.7967 (tpp80) cc_final: 0.7550 (tpp80) REVERT: k 72 LEU cc_start: 0.6492 (tp) cc_final: 0.6198 (tp) REVERT: k 75 GLU cc_start: 0.7131 (mp0) cc_final: 0.6549 (mp0) REVERT: k 92 LEU cc_start: 0.7571 (tp) cc_final: 0.7228 (tp) REVERT: k 98 GLU cc_start: 0.7254 (mp0) cc_final: 0.7013 (mp0) REVERT: l 37 LEU cc_start: 0.8302 (mt) cc_final: 0.8088 (mt) REVERT: l 40 ARG cc_start: 0.8056 (tpp80) cc_final: 0.7246 (tpp80) REVERT: l 92 LEU cc_start: 0.7785 (tp) cc_final: 0.7256 (tp) REVERT: l 110 LEU cc_start: 0.8160 (mt) cc_final: 0.7944 (mt) REVERT: m 75 GLU cc_start: 0.7224 (mp0) cc_final: 0.6787 (mp0) REVERT: m 94 LYS cc_start: 0.8359 (tptt) cc_final: 0.8016 (tptt) REVERT: n 54 TRP cc_start: 0.7862 (p-90) cc_final: 0.7511 (p-90) REVERT: n 113 MET cc_start: 0.7956 (tpt) cc_final: 0.7315 (tpt) REVERT: o 79 LEU cc_start: 0.7589 (mt) cc_final: 0.7174 (mt) REVERT: o 92 LEU cc_start: 0.7746 (tp) cc_final: 0.7541 (tp) REVERT: q 57 LEU cc_start: 0.8216 (tp) cc_final: 0.7947 (tp) REVERT: q 82 LEU cc_start: 0.8188 (mt) cc_final: 0.7933 (mt) REVERT: q 94 LYS cc_start: 0.7923 (mmtt) cc_final: 0.7654 (mmtt) REVERT: r 74 LEU cc_start: 0.7907 (mt) cc_final: 0.7682 (mt) REVERT: s 93 LEU cc_start: 0.8323 (mp) cc_final: 0.7975 (mp) REVERT: s 96 MET cc_start: 0.7602 (mtp) cc_final: 0.7154 (mtm) REVERT: s 113 MET cc_start: 0.8102 (tpt) cc_final: 0.7448 (tpt) REVERT: t 74 LEU cc_start: 0.8098 (mt) cc_final: 0.7809 (mt) REVERT: t 78 SER cc_start: 0.7887 (t) cc_final: 0.7525 (p) REVERT: t 113 MET cc_start: 0.8161 (tpt) cc_final: 0.7589 (tpt) REVERT: u 39 ARG cc_start: 0.7772 (mtt-85) cc_final: 0.7321 (mtt-85) REVERT: u 55 ARG cc_start: 0.6953 (mmm-85) cc_final: 0.6557 (mmm-85) REVERT: u 74 LEU cc_start: 0.8097 (mt) cc_final: 0.7816 (mt) REVERT: u 78 SER cc_start: 0.7684 (p) cc_final: 0.7424 (p) REVERT: u 79 LEU cc_start: 0.7608 (mt) cc_final: 0.7369 (mt) REVERT: u 96 MET cc_start: 0.7807 (mtp) cc_final: 0.7460 (mtp) REVERT: u 113 MET cc_start: 0.7436 (mmm) cc_final: 0.6502 (mmm) REVERT: v 39 ARG cc_start: 0.7416 (ptp90) cc_final: 0.7200 (ptp90) REVERT: v 55 ARG cc_start: 0.7112 (mmm-85) cc_final: 0.6829 (mmm-85) REVERT: v 113 MET cc_start: 0.7168 (mmm) cc_final: 0.6641 (mmm) REVERT: A 13 LEU cc_start: 0.7940 (pp) cc_final: 0.7654 (mp) REVERT: A 15 GLU cc_start: 0.7737 (mt-10) cc_final: 0.7322 (mt-10) REVERT: A 16 VAL cc_start: 0.8743 (m) cc_final: 0.8442 (p) REVERT: A 69 LEU cc_start: 0.8092 (mp) cc_final: 0.7793 (mp) REVERT: A 71 TYR cc_start: 0.7310 (m-10) cc_final: 0.7062 (m-80) REVERT: A 85 SER cc_start: 0.8383 (m) cc_final: 0.8143 (t) REVERT: A 102 GLU cc_start: 0.6716 (tp30) cc_final: 0.6476 (tp30) REVERT: A 108 ASN cc_start: 0.8219 (m-40) cc_final: 0.7625 (t0) REVERT: B 12 ASP cc_start: 0.7504 (p0) cc_final: 0.7010 (p0) REVERT: B 15 GLU cc_start: 0.7610 (mt-10) cc_final: 0.7217 (mt-10) REVERT: B 22 GLU cc_start: 0.7688 (tp30) cc_final: 0.7152 (tp30) REVERT: B 23 ASN cc_start: 0.8171 (m110) cc_final: 0.7825 (m110) REVERT: B 24 LEU cc_start: 0.8577 (tp) cc_final: 0.8286 (tp) REVERT: B 29 CYS cc_start: 0.8088 (m) cc_final: 0.7443 (p) REVERT: B 41 LEU cc_start: 0.7795 (mp) cc_final: 0.7543 (mp) REVERT: B 42 ARG cc_start: 0.7714 (mtp-110) cc_final: 0.6949 (mmp-170) REVERT: B 52 THR cc_start: 0.7567 (p) cc_final: 0.7257 (t) REVERT: B 73 GLN cc_start: 0.7385 (mt0) cc_final: 0.7161 (mt0) REVERT: B 74 GLU cc_start: 0.7163 (mt-10) cc_final: 0.6940 (mp0) REVERT: B 88 ARG cc_start: 0.7274 (mtt-85) cc_final: 0.6517 (mtt-85) REVERT: B 89 GLU cc_start: 0.6405 (mp0) cc_final: 0.6020 (mp0) REVERT: B 106 LEU cc_start: 0.8804 (tp) cc_final: 0.8454 (tp) REVERT: B 107 ARG cc_start: 0.8057 (tpp-160) cc_final: 0.7714 (tpp-160) REVERT: C 53 GLU cc_start: 0.7437 (mp0) cc_final: 0.6692 (mp0) REVERT: C 58 ARG cc_start: 0.7270 (mtt90) cc_final: 0.7062 (mtt90) REVERT: C 63 LYS cc_start: 0.8051 (mtpp) cc_final: 0.7582 (mttp) REVERT: C 106 LEU cc_start: 0.8579 (tp) cc_final: 0.8314 (tp) REVERT: D 23 ASN cc_start: 0.7939 (m-40) cc_final: 0.7416 (m-40) REVERT: D 25 ARG cc_start: 0.7776 (tpp80) cc_final: 0.7418 (tpt-90) REVERT: D 51 ASP cc_start: 0.7873 (m-30) cc_final: 0.7471 (m-30) REVERT: D 53 GLU cc_start: 0.7200 (mp0) cc_final: 0.6603 (mp0) REVERT: D 67 LYS cc_start: 0.7594 (tppp) cc_final: 0.7378 (tppp) REVERT: D 105 LYS cc_start: 0.7624 (mmmt) cc_final: 0.7084 (mmmt) REVERT: D 107 ARG cc_start: 0.7853 (tpp-160) cc_final: 0.7303 (tpp-160) REVERT: D 108 ASN cc_start: 0.7909 (m-40) cc_final: 0.7483 (m-40) REVERT: D 111 LEU cc_start: 0.7756 (mt) cc_final: 0.6551 (mt) REVERT: E 15 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7383 (mt-10) REVERT: E 16 VAL cc_start: 0.8634 (m) cc_final: 0.8364 (p) REVERT: E 22 GLU cc_start: 0.7362 (tp30) cc_final: 0.6636 (tp30) REVERT: E 23 ASN cc_start: 0.8143 (m-40) cc_final: 0.7814 (m-40) REVERT: E 28 LEU cc_start: 0.7837 (tp) cc_final: 0.7441 (tp) REVERT: E 29 CYS cc_start: 0.8154 (m) cc_final: 0.7535 (p) REVERT: E 49 ARG cc_start: 0.6873 (ttt-90) cc_final: 0.6543 (ttt-90) REVERT: E 51 ASP cc_start: 0.7823 (m-30) cc_final: 0.7619 (m-30) REVERT: E 73 GLN cc_start: 0.7526 (mt0) cc_final: 0.7310 (mt0) REVERT: E 80 ASP cc_start: 0.7738 (m-30) cc_final: 0.7536 (m-30) REVERT: E 99 ILE cc_start: 0.7891 (pt) cc_final: 0.7440 (pt) REVERT: E 100 THR cc_start: 0.7545 (p) cc_final: 0.7150 (t) REVERT: E 105 LYS cc_start: 0.7577 (mmmt) cc_final: 0.7014 (mmmt) REVERT: F 18 LYS cc_start: 0.8409 (mtmt) cc_final: 0.7996 (mtmt) REVERT: F 22 GLU cc_start: 0.7526 (mm-30) cc_final: 0.6602 (mm-30) REVERT: F 24 LEU cc_start: 0.8302 (tp) cc_final: 0.7942 (tp) REVERT: F 26 VAL cc_start: 0.8585 (t) cc_final: 0.8277 (m) REVERT: F 36 ARG cc_start: 0.7897 (mpp-170) cc_final: 0.7586 (mpp-170) REVERT: F 38 PHE cc_start: 0.6701 (m-80) cc_final: 0.5892 (m-80) REVERT: F 53 GLU cc_start: 0.6951 (mp0) cc_final: 0.6354 (mp0) REVERT: F 84 GLU cc_start: 0.7602 (tp30) cc_final: 0.7137 (tp30) REVERT: F 105 LYS cc_start: 0.7934 (mmmt) cc_final: 0.7200 (mmmt) REVERT: F 107 ARG cc_start: 0.7801 (tpp-160) cc_final: 0.7371 (tpp-160) REVERT: F 108 ASN cc_start: 0.7897 (m-40) cc_final: 0.7681 (m-40) REVERT: F 111 LEU cc_start: 0.8447 (tt) cc_final: 0.8004 (tt) REVERT: G 12 ASP cc_start: 0.6378 (p0) cc_final: 0.6108 (p0) REVERT: G 22 GLU cc_start: 0.8219 (mm-30) cc_final: 0.7867 (mm-30) REVERT: G 38 PHE cc_start: 0.6481 (m-80) cc_final: 0.5896 (m-80) REVERT: G 49 ARG cc_start: 0.6057 (ttt90) cc_final: 0.5095 (ttt90) REVERT: G 50 GLU cc_start: 0.7347 (tt0) cc_final: 0.6532 (tt0) REVERT: G 53 GLU cc_start: 0.6843 (mp0) cc_final: 0.6355 (mp0) REVERT: G 58 ARG cc_start: 0.7633 (ptp-170) cc_final: 0.6963 (ptp-170) REVERT: G 67 LYS cc_start: 0.8127 (tttt) cc_final: 0.7816 (tttt) REVERT: G 87 ARG cc_start: 0.7566 (tmt170) cc_final: 0.7065 (tmm-80) REVERT: G 108 ASN cc_start: 0.7598 (m-40) cc_final: 0.7079 (m-40) REVERT: G 112 GLU cc_start: 0.7536 (mm-30) cc_final: 0.7211 (mm-30) REVERT: G 113 HIS cc_start: 0.7279 (t-90) cc_final: 0.7037 (t-170) REVERT: H 22 GLU cc_start: 0.7812 (tp30) cc_final: 0.7173 (tp30) REVERT: H 29 CYS cc_start: 0.7577 (m) cc_final: 0.6743 (p) REVERT: H 51 ASP cc_start: 0.7701 (m-30) cc_final: 0.7435 (m-30) REVERT: H 99 ILE cc_start: 0.7574 (pt) cc_final: 0.7368 (mt) REVERT: I 12 ASP cc_start: 0.6718 (p0) cc_final: 0.6501 (p0) REVERT: I 13 LEU cc_start: 0.7699 (pp) cc_final: 0.7475 (pp) REVERT: I 18 LYS cc_start: 0.7951 (mtmt) cc_final: 0.7613 (mtmt) REVERT: I 22 GLU cc_start: 0.7934 (tp30) cc_final: 0.7228 (tp30) REVERT: I 74 GLU cc_start: 0.7249 (mp0) cc_final: 0.6900 (mp0) REVERT: I 79 LEU cc_start: 0.7870 (mt) cc_final: 0.7608 (mt) REVERT: I 88 ARG cc_start: 0.6806 (ttm-80) cc_final: 0.6032 (ttm-80) REVERT: I 107 ARG cc_start: 0.7567 (tpp-160) cc_final: 0.7235 (tpp-160) REVERT: I 111 LEU cc_start: 0.7489 (mt) cc_final: 0.7065 (mt) REVERT: J 12 ASP cc_start: 0.7494 (p0) cc_final: 0.7118 (p0) REVERT: J 13 LEU cc_start: 0.8610 (pp) cc_final: 0.8310 (pp) REVERT: J 15 GLU cc_start: 0.7635 (mt-10) cc_final: 0.7383 (mt-10) REVERT: J 23 ASN cc_start: 0.8326 (m-40) cc_final: 0.8083 (m110) REVERT: J 29 CYS cc_start: 0.8300 (m) cc_final: 0.7910 (p) REVERT: J 35 GLU cc_start: 0.6859 (mp0) cc_final: 0.6608 (mp0) REVERT: J 48 SER cc_start: 0.6512 (t) cc_final: 0.5405 (p) REVERT: J 51 ASP cc_start: 0.7945 (m-30) cc_final: 0.7296 (m-30) REVERT: J 53 GLU cc_start: 0.7205 (mm-30) cc_final: 0.6971 (mm-30) REVERT: J 61 SER cc_start: 0.8659 (t) cc_final: 0.8430 (m) REVERT: J 71 TYR cc_start: 0.8031 (m-10) cc_final: 0.7551 (m-80) REVERT: J 77 LYS cc_start: 0.7707 (tttt) cc_final: 0.7158 (ttpp) REVERT: J 79 LEU cc_start: 0.7670 (mt) cc_final: 0.7118 (mt) REVERT: J 87 ARG cc_start: 0.7260 (ttp80) cc_final: 0.6959 (tmm-80) REVERT: J 88 ARG cc_start: 0.6947 (mtt-85) cc_final: 0.6286 (mtt-85) REVERT: J 104 LEU cc_start: 0.7969 (mt) cc_final: 0.7624 (mt) REVERT: J 107 ARG cc_start: 0.7684 (tpm170) cc_final: 0.7306 (tpm170) REVERT: J 108 ASN cc_start: 0.7367 (m110) cc_final: 0.7087 (m110) REVERT: K 12 ASP cc_start: 0.7559 (p0) cc_final: 0.7080 (p0) REVERT: K 18 LYS cc_start: 0.8310 (mtmt) cc_final: 0.7947 (mtmt) REVERT: K 37 HIS cc_start: 0.7716 (m90) cc_final: 0.7046 (m-70) REVERT: K 48 SER cc_start: 0.6202 (t) cc_final: 0.5712 (t) REVERT: K 61 SER cc_start: 0.8127 (m) cc_final: 0.7667 (t) REVERT: K 67 LYS cc_start: 0.8505 (tttt) cc_final: 0.7934 (ttpt) REVERT: K 87 ARG cc_start: 0.7927 (ttp80) cc_final: 0.7314 (ttp80) REVERT: K 107 ARG cc_start: 0.7808 (tpp-160) cc_final: 0.7530 (tpp-160) REVERT: K 111 LEU cc_start: 0.7336 (mt) cc_final: 0.6315 (mt) REVERT: L 18 LYS cc_start: 0.8343 (ttpt) cc_final: 0.8052 (ttpt) REVERT: L 26 VAL cc_start: 0.8862 (t) cc_final: 0.8624 (m) REVERT: L 53 GLU cc_start: 0.7081 (tp30) cc_final: 0.6823 (tp30) REVERT: L 67 LYS cc_start: 0.8319 (tttt) cc_final: 0.7942 (tttt) REVERT: L 84 GLU cc_start: 0.7387 (tp30) cc_final: 0.6845 (tp30) REVERT: L 87 ARG cc_start: 0.8025 (tmt-80) cc_final: 0.7569 (ttp80) REVERT: L 88 ARG cc_start: 0.7634 (tpp80) cc_final: 0.7183 (tpp80) REVERT: L 99 ILE cc_start: 0.7824 (pt) cc_final: 0.7502 (mt) REVERT: L 101 ASP cc_start: 0.7869 (t0) cc_final: 0.7155 (m-30) REVERT: L 102 GLU cc_start: 0.7810 (mt-10) cc_final: 0.7528 (mp0) REVERT: M 13 LEU cc_start: 0.8272 (pp) cc_final: 0.7946 (pp) REVERT: M 18 LYS cc_start: 0.8284 (mtmt) cc_final: 0.7874 (mtmt) REVERT: M 26 VAL cc_start: 0.8907 (t) cc_final: 0.8553 (p) REVERT: M 47 LEU cc_start: 0.7234 (mp) cc_final: 0.7029 (mt) REVERT: M 62 ARG cc_start: 0.8260 (ttt180) cc_final: 0.7697 (ttm110) REVERT: M 67 LYS cc_start: 0.8064 (tttt) cc_final: 0.7547 (ttmt) REVERT: M 71 TYR cc_start: 0.7664 (m-10) cc_final: 0.7135 (m-80) REVERT: M 102 GLU cc_start: 0.7825 (mm-30) cc_final: 0.7531 (mm-30) REVERT: M 104 LEU cc_start: 0.7985 (mt) cc_final: 0.7734 (mt) REVERT: N 13 LEU cc_start: 0.8524 (pp) cc_final: 0.8263 (pp) REVERT: N 42 ARG cc_start: 0.7783 (tmm-80) cc_final: 0.7409 (tmm-80) REVERT: N 48 SER cc_start: 0.6667 (t) cc_final: 0.6233 (t) REVERT: N 67 LYS cc_start: 0.7928 (tttt) cc_final: 0.7024 (ttpt) REVERT: N 71 TYR cc_start: 0.7653 (m-10) cc_final: 0.6922 (m-10) REVERT: N 88 ARG cc_start: 0.7479 (mtt-85) cc_final: 0.6604 (mtt-85) REVERT: N 104 LEU cc_start: 0.8215 (mt) cc_final: 0.7889 (mt) REVERT: N 107 ARG cc_start: 0.8136 (tpp-160) cc_final: 0.6732 (tpp-160) REVERT: N 111 LEU cc_start: 0.8072 (mt) cc_final: 0.7227 (mt) REVERT: O 15 GLU cc_start: 0.7659 (mt-10) cc_final: 0.7427 (mt-10) REVERT: O 17 LYS cc_start: 0.8234 (mmtm) cc_final: 0.8019 (mmtm) REVERT: O 48 SER cc_start: 0.6323 (t) cc_final: 0.5719 (t) REVERT: O 50 GLU cc_start: 0.6946 (tt0) cc_final: 0.6460 (tt0) REVERT: O 51 ASP cc_start: 0.7706 (m-30) cc_final: 0.7485 (m-30) REVERT: O 53 GLU cc_start: 0.7434 (mm-30) cc_final: 0.6932 (mm-30) REVERT: O 62 ARG cc_start: 0.7913 (ttt180) cc_final: 0.7421 (ttm170) REVERT: O 67 LYS cc_start: 0.7571 (tttt) cc_final: 0.6977 (mtpp) REVERT: O 74 GLU cc_start: 0.6993 (mt-10) cc_final: 0.6735 (mt-10) REVERT: O 77 LYS cc_start: 0.6703 (ptpp) cc_final: 0.6476 (ptpp) REVERT: O 101 ASP cc_start: 0.7693 (t70) cc_final: 0.7480 (m-30) REVERT: P 15 GLU cc_start: 0.7649 (mt-10) cc_final: 0.7397 (mt-10) REVERT: P 17 LYS cc_start: 0.8606 (mmtt) cc_final: 0.8266 (mmtt) REVERT: P 55 ILE cc_start: 0.8058 (mm) cc_final: 0.7689 (tp) REVERT: P 70 ASP cc_start: 0.6610 (t0) cc_final: 0.6262 (t0) REVERT: P 77 LYS cc_start: 0.8043 (tttt) cc_final: 0.7607 (ttmm) REVERT: Q 17 LYS cc_start: 0.8467 (mttp) cc_final: 0.8010 (mttp) REVERT: Q 22 GLU cc_start: 0.7221 (tp30) cc_final: 0.6844 (tp30) REVERT: Q 54 GLU cc_start: 0.6913 (tm-30) cc_final: 0.6652 (tm-30) REVERT: Q 55 ILE cc_start: 0.7819 (mm) cc_final: 0.7353 (mm) REVERT: Q 64 ARG cc_start: 0.7850 (mtt180) cc_final: 0.7614 (mtt180) REVERT: Q 107 ARG cc_start: 0.7998 (tpp-160) cc_final: 0.7651 (tpp-160) REVERT: Q 108 ASN cc_start: 0.8197 (m110) cc_final: 0.7885 (m110) REVERT: R 22 GLU cc_start: 0.7665 (tp30) cc_final: 0.7166 (tp30) REVERT: R 24 LEU cc_start: 0.8108 (tp) cc_final: 0.7867 (tp) REVERT: R 49 ARG cc_start: 0.6378 (ttt-90) cc_final: 0.6031 (ttt-90) REVERT: R 57 CYS cc_start: 0.8104 (t) cc_final: 0.7859 (t) REVERT: R 67 LYS cc_start: 0.8155 (tttt) cc_final: 0.7697 (ttmm) REVERT: R 95 LEU cc_start: 0.6165 (tp) cc_final: 0.5932 (tp) REVERT: R 101 ASP cc_start: 0.7696 (t0) cc_final: 0.7328 (t0) REVERT: S 18 LYS cc_start: 0.8309 (tttp) cc_final: 0.7913 (ttmm) REVERT: S 36 ARG cc_start: 0.7467 (ptt90) cc_final: 0.7109 (ptt90) REVERT: S 48 SER cc_start: 0.7597 (t) cc_final: 0.7342 (t) REVERT: S 58 ARG cc_start: 0.6862 (mtm110) cc_final: 0.6566 (mtm110) REVERT: T 16 VAL cc_start: 0.8504 (m) cc_final: 0.8217 (p) REVERT: T 29 CYS cc_start: 0.7804 (p) cc_final: 0.7490 (t) REVERT: T 37 HIS cc_start: 0.6242 (m-70) cc_final: 0.5959 (m170) REVERT: T 38 PHE cc_start: 0.6596 (m-10) cc_final: 0.6325 (m-10) REVERT: T 58 ARG cc_start: 0.7503 (mtt90) cc_final: 0.7298 (mtt90) REVERT: T 61 SER cc_start: 0.8461 (m) cc_final: 0.7905 (p) REVERT: T 64 ARG cc_start: 0.7551 (mtm-85) cc_final: 0.6525 (mtm-85) REVERT: T 67 LYS cc_start: 0.8061 (tttt) cc_final: 0.7799 (ttmm) REVERT: T 84 GLU cc_start: 0.7284 (tp30) cc_final: 0.6857 (tp30) REVERT: T 88 ARG cc_start: 0.7030 (mtt-85) cc_final: 0.5977 (mtt-85) REVERT: T 104 LEU cc_start: 0.8325 (mt) cc_final: 0.8101 (mt) REVERT: T 105 LYS cc_start: 0.8192 (mmmt) cc_final: 0.7534 (mmmt) REVERT: T 107 ARG cc_start: 0.7646 (tpp-160) cc_final: 0.7097 (tpp-160) REVERT: T 110 LYS cc_start: 0.8925 (tttp) cc_final: 0.8179 (tttt) REVERT: U 15 GLU cc_start: 0.8066 (mp0) cc_final: 0.7601 (mp0) REVERT: U 18 LYS cc_start: 0.8339 (mtmt) cc_final: 0.7977 (mtmt) REVERT: U 36 ARG cc_start: 0.7349 (ptt90) cc_final: 0.7023 (ptt90) REVERT: U 48 SER cc_start: 0.7118 (t) cc_final: 0.6774 (p) REVERT: U 107 ARG cc_start: 0.7716 (tpp-160) cc_final: 0.7095 (tpp-160) REVERT: U 110 LYS cc_start: 0.8730 (ttmt) cc_final: 0.8433 (ttmt) REVERT: V 36 ARG cc_start: 0.7440 (ptp90) cc_final: 0.7061 (ptp90) REVERT: V 38 PHE cc_start: 0.7100 (m-80) cc_final: 0.6202 (m-80) REVERT: V 42 ARG cc_start: 0.7886 (ttt-90) cc_final: 0.7633 (ttt90) REVERT: V 54 GLU cc_start: 0.7670 (tt0) cc_final: 0.7197 (tt0) REVERT: V 67 LYS cc_start: 0.8096 (ttmm) cc_final: 0.7327 (ttmt) REVERT: V 75 ASN cc_start: 0.8479 (t0) cc_final: 0.8102 (t0) REVERT: V 77 LYS cc_start: 0.8356 (mtmm) cc_final: 0.7997 (mtpp) REVERT: V 84 GLU cc_start: 0.7366 (tp30) cc_final: 0.6711 (tp30) REVERT: V 89 GLU cc_start: 0.6951 (mp0) cc_final: 0.6536 (mp0) REVERT: V 112 GLU cc_start: 0.7991 (mm-30) cc_final: 0.7412 (mm-30) outliers start: 1 outliers final: 0 residues processed: 1645 average time/residue: 0.2285 time to fit residues: 574.3700 Evaluate side-chains 1607 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1607 time to evaluate : 1.141 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 43 optimal weight: 8.9990 chunk 30 optimal weight: 5.9990 chunk 34 optimal weight: 5.9990 chunk 285 optimal weight: 1.9990 chunk 305 optimal weight: 0.9990 chunk 373 optimal weight: 0.7980 chunk 47 optimal weight: 2.9990 chunk 371 optimal weight: 2.9990 chunk 99 optimal weight: 0.4980 chunk 361 optimal weight: 0.0980 chunk 357 optimal weight: 7.9990 overall best weight: 0.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 76 GLN i 31 ASN ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 37 HIS ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 73 GLN ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 37 HIS ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 37 HIS O 73 GLN ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 HIS ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4223 r_free = 0.4223 target = 0.178965 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3772 r_free = 0.3772 target = 0.145640 restraints weight = 67121.633| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3841 r_free = 0.3841 target = 0.150496 restraints weight = 36924.601| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.3888 r_free = 0.3888 target = 0.153953 restraints weight = 23490.273| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 29)----------------| | r_work = 0.3917 r_free = 0.3917 target = 0.156108 restraints weight = 16333.445| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 33)----------------| | r_work = 0.3943 r_free = 0.3943 target = 0.158115 restraints weight = 12444.212| |-----------------------------------------------------------------------------| r_work (final): 0.3923 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6408 moved from start: 0.6532 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 34826 Z= 0.140 Angle : 0.770 17.116 46662 Z= 0.406 Chirality : 0.047 0.275 5478 Planarity : 0.004 0.055 5962 Dihedral : 6.935 85.626 4642 Min Nonbonded Distance : 2.386 Molprobity Statistics. All-atom Clashscore : 13.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.81 % Favored : 92.19 % Rotamer: Outliers : 0.05 % Allowed : 0.36 % Favored : 99.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.66 (0.14), residues: 4136 helix: 0.21 (0.10), residues: 3036 sheet: None (None), residues: 0 loop : -2.09 (0.19), residues: 1100 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.020 0.001 ARG M 42 TYR 0.020 0.002 TYR E 27 PHE 0.028 0.002 PHE O 94 TRP 0.037 0.002 TRP t 54 HIS 0.008 0.001 HIS L 37 Details of bonding type rmsd covalent geometry : bond 0.00287 (34804) covalent geometry : angle 0.76938 (46618) SS BOND : bond 0.00349 ( 22) SS BOND : angle 0.90226 ( 44) hydrogen bonds : bond 0.03947 ( 1826) hydrogen bonds : angle 5.35001 ( 5478) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8272 Ramachandran restraints generated. 4136 Oldfield, 0 Emsley, 4136 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1614 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1612 time to evaluate : 1.173 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: a 75 GLU cc_start: 0.7016 (mp0) cc_final: 0.6694 (mp0) REVERT: a 113 MET cc_start: 0.7054 (mmm) cc_final: 0.6671 (mmm) REVERT: b 39 ARG cc_start: 0.8306 (mtt-85) cc_final: 0.7845 (mtt-85) REVERT: b 59 GLU cc_start: 0.7756 (pp20) cc_final: 0.7468 (pp20) REVERT: b 72 LEU cc_start: 0.6833 (tp) cc_final: 0.6551 (tp) REVERT: b 85 GLU cc_start: 0.6300 (mm-30) cc_final: 0.6076 (mm-30) REVERT: b 96 MET cc_start: 0.7948 (mtp) cc_final: 0.7610 (mtp) REVERT: c 45 LEU cc_start: 0.8811 (mt) cc_final: 0.8571 (mt) REVERT: c 75 GLU cc_start: 0.6533 (mp0) cc_final: 0.5914 (mp0) REVERT: c 79 LEU cc_start: 0.7425 (mt) cc_final: 0.7141 (mt) REVERT: c 96 MET cc_start: 0.7511 (mtp) cc_final: 0.7218 (mtp) REVERT: c 113 MET cc_start: 0.6454 (mmm) cc_final: 0.6021 (mmm) REVERT: d 39 ARG cc_start: 0.8062 (mtt-85) cc_final: 0.7711 (mtt-85) REVERT: d 55 ARG cc_start: 0.7375 (mmm-85) cc_final: 0.7123 (mmm-85) REVERT: d 75 GLU cc_start: 0.7016 (mp0) cc_final: 0.6525 (pm20) REVERT: d 94 LYS cc_start: 0.8271 (mmtt) cc_final: 0.7881 (mmtt) REVERT: d 96 MET cc_start: 0.7502 (mtp) cc_final: 0.7267 (mtp) REVERT: e 98 GLU cc_start: 0.7618 (mt-10) cc_final: 0.7376 (mt-10) REVERT: e 113 MET cc_start: 0.6940 (mmm) cc_final: 0.6587 (mmm) REVERT: f 96 MET cc_start: 0.7316 (mtm) cc_final: 0.7059 (mtm) REVERT: f 113 MET cc_start: 0.6884 (mmm) cc_final: 0.6307 (mmm) REVERT: g 35 GLU cc_start: 0.7510 (tp30) cc_final: 0.7159 (tp30) REVERT: g 90 LEU cc_start: 0.7465 (tp) cc_final: 0.6998 (tp) REVERT: g 94 LYS cc_start: 0.7931 (mmtt) cc_final: 0.7501 (mmtt) REVERT: g 96 MET cc_start: 0.6999 (mtp) cc_final: 0.6783 (mtp) REVERT: g 105 GLU cc_start: 0.8264 (mt-10) cc_final: 0.7909 (mt-10) REVERT: h 35 GLU cc_start: 0.7990 (tp30) cc_final: 0.7517 (tp30) REVERT: i 35 GLU cc_start: 0.7742 (tp30) cc_final: 0.7426 (tp30) REVERT: i 44 LEU cc_start: 0.8175 (tp) cc_final: 0.7909 (tp) REVERT: i 45 LEU cc_start: 0.8423 (mt) cc_final: 0.8111 (mt) REVERT: i 54 TRP cc_start: 0.7739 (p-90) cc_final: 0.6931 (p-90) REVERT: i 71 CYS cc_start: 0.7621 (p) cc_final: 0.7385 (p) REVERT: i 92 LEU cc_start: 0.8548 (tp) cc_final: 0.8300 (tp) REVERT: i 105 GLU cc_start: 0.8247 (mt-10) cc_final: 0.7937 (mt-10) REVERT: j 94 LYS cc_start: 0.8105 (mmmt) cc_final: 0.7758 (mmmt) REVERT: j 110 LEU cc_start: 0.8498 (mt) cc_final: 0.8175 (mt) REVERT: k 40 ARG cc_start: 0.7898 (tpp80) cc_final: 0.7552 (tpp80) REVERT: k 72 LEU cc_start: 0.6492 (tp) cc_final: 0.6264 (tp) REVERT: k 75 GLU cc_start: 0.7105 (mp0) cc_final: 0.6598 (mp0) REVERT: k 98 GLU cc_start: 0.7195 (mp0) cc_final: 0.6970 (mp0) REVERT: k 113 MET cc_start: 0.4785 (mpp) cc_final: 0.4572 (mpp) REVERT: l 40 ARG cc_start: 0.8009 (tpp80) cc_final: 0.7229 (tpp80) REVERT: l 92 LEU cc_start: 0.7798 (tp) cc_final: 0.7311 (tp) REVERT: l 110 LEU cc_start: 0.8155 (mt) cc_final: 0.7919 (mt) REVERT: m 94 LYS cc_start: 0.8344 (tptt) cc_final: 0.8019 (tptt) REVERT: n 113 MET cc_start: 0.7916 (tpt) cc_final: 0.7478 (tpt) REVERT: p 79 LEU cc_start: 0.7825 (mt) cc_final: 0.7603 (mt) REVERT: s 93 LEU cc_start: 0.8357 (mp) cc_final: 0.7957 (mp) REVERT: s 96 MET cc_start: 0.7654 (mtp) cc_final: 0.7175 (mtm) REVERT: s 113 MET cc_start: 0.8036 (tpt) cc_final: 0.7401 (tpt) REVERT: t 74 LEU cc_start: 0.8113 (mt) cc_final: 0.7822 (mt) REVERT: t 78 SER cc_start: 0.7891 (t) cc_final: 0.7467 (p) REVERT: t 113 MET cc_start: 0.8152 (tpt) cc_final: 0.7602 (tpt) REVERT: u 39 ARG cc_start: 0.7764 (mtt-85) cc_final: 0.7305 (mtt-85) REVERT: u 55 ARG cc_start: 0.6798 (mmm-85) cc_final: 0.6413 (mmm-85) REVERT: u 96 MET cc_start: 0.7819 (mtp) cc_final: 0.7457 (ptp) REVERT: u 113 MET cc_start: 0.7480 (mmm) cc_final: 0.6552 (mmm) REVERT: v 39 ARG cc_start: 0.7518 (ptp90) cc_final: 0.7294 (ptp90) REVERT: v 55 ARG cc_start: 0.7071 (mmm-85) cc_final: 0.6761 (mmm-85) REVERT: v 79 LEU cc_start: 0.6833 (mt) cc_final: 0.6625 (mt) REVERT: v 81 VAL cc_start: 0.8874 (t) cc_final: 0.8639 (p) REVERT: v 113 MET cc_start: 0.7105 (mmm) cc_final: 0.6551 (mmm) REVERT: A 13 LEU cc_start: 0.7923 (pp) cc_final: 0.7622 (mp) REVERT: A 15 GLU cc_start: 0.7702 (mt-10) cc_final: 0.7280 (mt-10) REVERT: A 16 VAL cc_start: 0.8642 (m) cc_final: 0.8321 (p) REVERT: A 18 LYS cc_start: 0.8455 (ttmm) cc_final: 0.8235 (ttmm) REVERT: A 22 GLU cc_start: 0.7989 (tp30) cc_final: 0.7479 (tp30) REVERT: A 23 ASN cc_start: 0.7961 (m-40) cc_final: 0.7679 (m-40) REVERT: A 53 GLU cc_start: 0.7135 (mm-30) cc_final: 0.6915 (mm-30) REVERT: A 56 SER cc_start: 0.8354 (m) cc_final: 0.8096 (p) REVERT: A 69 LEU cc_start: 0.8037 (mp) cc_final: 0.7813 (mp) REVERT: A 74 GLU cc_start: 0.7318 (mt-10) cc_final: 0.6907 (mt-10) REVERT: A 77 LYS cc_start: 0.7154 (mmmm) cc_final: 0.6834 (ttmm) REVERT: A 79 LEU cc_start: 0.8267 (mt) cc_final: 0.7999 (mt) REVERT: A 82 LEU cc_start: 0.7805 (mm) cc_final: 0.7599 (mm) REVERT: A 85 SER cc_start: 0.8349 (m) cc_final: 0.7944 (p) REVERT: A 102 GLU cc_start: 0.6512 (tp30) cc_final: 0.6275 (tp30) REVERT: A 108 ASN cc_start: 0.8163 (m-40) cc_final: 0.7526 (t0) REVERT: B 12 ASP cc_start: 0.7660 (p0) cc_final: 0.7108 (p0) REVERT: B 15 GLU cc_start: 0.7546 (mt-10) cc_final: 0.7208 (mt-10) REVERT: B 17 LYS cc_start: 0.8320 (mttm) cc_final: 0.8098 (mttm) REVERT: B 22 GLU cc_start: 0.7551 (tp30) cc_final: 0.6930 (tp30) REVERT: B 23 ASN cc_start: 0.8141 (m110) cc_final: 0.7763 (m110) REVERT: B 24 LEU cc_start: 0.8496 (tp) cc_final: 0.8172 (tp) REVERT: B 29 CYS cc_start: 0.7992 (m) cc_final: 0.7138 (p) REVERT: B 42 ARG cc_start: 0.7688 (mtp-110) cc_final: 0.7024 (mmp-170) REVERT: B 48 SER cc_start: 0.7537 (t) cc_final: 0.6839 (t) REVERT: B 106 LEU cc_start: 0.8774 (tp) cc_final: 0.8353 (tp) REVERT: B 107 ARG cc_start: 0.7966 (tpp-160) cc_final: 0.7710 (tpp-160) REVERT: C 42 ARG cc_start: 0.7502 (mtp-110) cc_final: 0.7177 (mpt180) REVERT: C 53 GLU cc_start: 0.7458 (mp0) cc_final: 0.6511 (mp0) REVERT: C 56 SER cc_start: 0.8302 (m) cc_final: 0.8083 (m) REVERT: C 101 ASP cc_start: 0.7080 (t0) cc_final: 0.6804 (m-30) REVERT: D 17 LYS cc_start: 0.8221 (mttp) cc_final: 0.7996 (mttp) REVERT: D 23 ASN cc_start: 0.8121 (m-40) cc_final: 0.7603 (m-40) REVERT: D 51 ASP cc_start: 0.7729 (m-30) cc_final: 0.7451 (m-30) REVERT: D 98 LYS cc_start: 0.7207 (ptmm) cc_final: 0.6996 (ptmm) REVERT: D 105 LYS cc_start: 0.7446 (mmmt) cc_final: 0.6956 (mmmt) REVERT: D 108 ASN cc_start: 0.7749 (m-40) cc_final: 0.7354 (m-40) REVERT: E 15 GLU cc_start: 0.7670 (mt-10) cc_final: 0.7413 (mt-10) REVERT: E 16 VAL cc_start: 0.8620 (m) cc_final: 0.8353 (p) REVERT: E 22 GLU cc_start: 0.7294 (tp30) cc_final: 0.6566 (tp30) REVERT: E 28 LEU cc_start: 0.7832 (tp) cc_final: 0.7480 (tp) REVERT: E 29 CYS cc_start: 0.8045 (m) cc_final: 0.7150 (p) REVERT: E 35 GLU cc_start: 0.7147 (pm20) cc_final: 0.6662 (pm20) REVERT: E 73 GLN cc_start: 0.7443 (mt0) cc_final: 0.7176 (mt0) REVERT: E 105 LYS cc_start: 0.7459 (mmmt) cc_final: 0.6848 (mmmt) REVERT: E 110 LYS cc_start: 0.8412 (tttt) cc_final: 0.8145 (ttpt) REVERT: F 18 LYS cc_start: 0.8391 (mtmt) cc_final: 0.7973 (mtmt) REVERT: F 22 GLU cc_start: 0.7463 (mm-30) cc_final: 0.6610 (mm-30) REVERT: F 36 ARG cc_start: 0.7867 (mpp-170) cc_final: 0.7569 (mpp-170) REVERT: F 38 PHE cc_start: 0.6337 (m-80) cc_final: 0.5711 (m-80) REVERT: F 67 LYS cc_start: 0.8058 (tppp) cc_final: 0.7819 (tppp) REVERT: F 84 GLU cc_start: 0.7536 (tp30) cc_final: 0.7202 (tp30) REVERT: F 105 LYS cc_start: 0.7917 (mmmt) cc_final: 0.7180 (mmmt) REVERT: F 107 ARG cc_start: 0.7749 (tpp-160) cc_final: 0.7280 (tpp-160) REVERT: F 111 LEU cc_start: 0.8458 (tt) cc_final: 0.8034 (tt) REVERT: G 22 GLU cc_start: 0.8069 (mm-30) cc_final: 0.7742 (mm-30) REVERT: G 37 HIS cc_start: 0.7298 (m90) cc_final: 0.6927 (m170) REVERT: G 38 PHE cc_start: 0.6520 (m-80) cc_final: 0.5950 (m-80) REVERT: G 51 ASP cc_start: 0.7686 (m-30) cc_final: 0.7289 (m-30) REVERT: G 52 THR cc_start: 0.7586 (p) cc_final: 0.7180 (p) REVERT: G 53 GLU cc_start: 0.6863 (mp0) cc_final: 0.6375 (mp0) REVERT: G 58 ARG cc_start: 0.7379 (ptp-170) cc_final: 0.6892 (ptp-170) REVERT: G 67 LYS cc_start: 0.8099 (tttt) cc_final: 0.7846 (ttmt) REVERT: G 108 ASN cc_start: 0.7680 (m-40) cc_final: 0.7048 (m-40) REVERT: G 112 GLU cc_start: 0.7477 (mm-30) cc_final: 0.7139 (mm-30) REVERT: H 22 GLU cc_start: 0.7574 (tp30) cc_final: 0.6923 (tp30) REVERT: H 23 ASN cc_start: 0.7895 (p0) cc_final: 0.7670 (p0) REVERT: H 29 CYS cc_start: 0.7671 (m) cc_final: 0.6700 (p) REVERT: H 51 ASP cc_start: 0.7580 (m-30) cc_final: 0.7343 (m-30) REVERT: H 106 LEU cc_start: 0.7742 (tp) cc_final: 0.7514 (tp) REVERT: H 110 LYS cc_start: 0.8250 (tttt) cc_final: 0.7495 (ttpt) REVERT: I 12 ASP cc_start: 0.6658 (p0) cc_final: 0.5944 (p0) REVERT: I 13 LEU cc_start: 0.7525 (pp) cc_final: 0.7248 (pp) REVERT: I 15 GLU cc_start: 0.7751 (mt-10) cc_final: 0.7248 (mt-10) REVERT: I 18 LYS cc_start: 0.7879 (mtmt) cc_final: 0.7547 (mtmt) REVERT: I 22 GLU cc_start: 0.7918 (tp30) cc_final: 0.7678 (tp30) REVERT: I 55 ILE cc_start: 0.8270 (mt) cc_final: 0.8052 (mt) REVERT: I 74 GLU cc_start: 0.7258 (mp0) cc_final: 0.6905 (mp0) REVERT: I 79 LEU cc_start: 0.7805 (mt) cc_final: 0.7595 (mt) REVERT: I 84 GLU cc_start: 0.7190 (tp30) cc_final: 0.6869 (tp30) REVERT: I 88 ARG cc_start: 0.6852 (ttm-80) cc_final: 0.6212 (ttm-80) REVERT: I 106 LEU cc_start: 0.8488 (tp) cc_final: 0.8237 (tp) REVERT: I 107 ARG cc_start: 0.7500 (tpp-160) cc_final: 0.7217 (tpp-160) REVERT: I 111 LEU cc_start: 0.7501 (mt) cc_final: 0.6984 (mt) REVERT: J 12 ASP cc_start: 0.7678 (p0) cc_final: 0.7323 (p0) REVERT: J 15 GLU cc_start: 0.7458 (mt-10) cc_final: 0.7192 (mt-10) REVERT: J 29 CYS cc_start: 0.8256 (m) cc_final: 0.7642 (p) REVERT: J 35 GLU cc_start: 0.7075 (mp0) cc_final: 0.6857 (mp0) REVERT: J 48 SER cc_start: 0.6092 (t) cc_final: 0.5698 (p) REVERT: J 62 ARG cc_start: 0.8190 (ttt180) cc_final: 0.7481 (ptm-80) REVERT: J 71 TYR cc_start: 0.7448 (m-10) cc_final: 0.6933 (m-80) REVERT: J 77 LYS cc_start: 0.7409 (tttt) cc_final: 0.7021 (ttpp) REVERT: J 79 LEU cc_start: 0.7672 (mt) cc_final: 0.7224 (mt) REVERT: J 88 ARG cc_start: 0.6598 (mtt-85) cc_final: 0.5963 (mtt-85) REVERT: J 104 LEU cc_start: 0.7950 (mt) cc_final: 0.7565 (mt) REVERT: J 108 ASN cc_start: 0.7363 (m110) cc_final: 0.7107 (m110) REVERT: K 12 ASP cc_start: 0.7516 (p0) cc_final: 0.7097 (p0) REVERT: K 13 LEU cc_start: 0.8400 (pp) cc_final: 0.7961 (mm) REVERT: K 15 GLU cc_start: 0.7828 (mt-10) cc_final: 0.7622 (mt-10) REVERT: K 18 LYS cc_start: 0.8269 (mtmt) cc_final: 0.7871 (mtmt) REVERT: K 67 LYS cc_start: 0.8445 (tttt) cc_final: 0.7869 (ttpt) REVERT: K 87 ARG cc_start: 0.7938 (ttp80) cc_final: 0.7239 (ttp80) REVERT: K 107 ARG cc_start: 0.7779 (tpp-160) cc_final: 0.7568 (tpp-160) REVERT: K 111 LEU cc_start: 0.7414 (mt) cc_final: 0.6177 (mt) REVERT: L 18 LYS cc_start: 0.8329 (ttpt) cc_final: 0.8035 (ttpt) REVERT: L 23 ASN cc_start: 0.8441 (m110) cc_final: 0.7908 (t0) REVERT: L 53 GLU cc_start: 0.7047 (tp30) cc_final: 0.6745 (tp30) REVERT: L 67 LYS cc_start: 0.8048 (tttt) cc_final: 0.7702 (tttt) REVERT: L 84 GLU cc_start: 0.7207 (tp30) cc_final: 0.6809 (tp30) REVERT: L 87 ARG cc_start: 0.7867 (tmt-80) cc_final: 0.6958 (tmt-80) REVERT: L 88 ARG cc_start: 0.7513 (tpp80) cc_final: 0.6994 (tpp80) REVERT: L 99 ILE cc_start: 0.7717 (pt) cc_final: 0.7328 (mt) REVERT: L 101 ASP cc_start: 0.7639 (t0) cc_final: 0.6836 (m-30) REVERT: L 102 GLU cc_start: 0.7668 (mt-10) cc_final: 0.7378 (mt-10) REVERT: L 112 GLU cc_start: 0.7454 (mm-30) cc_final: 0.7202 (mm-30) REVERT: M 13 LEU cc_start: 0.8136 (pp) cc_final: 0.7728 (mm) REVERT: M 15 GLU cc_start: 0.7362 (mt-10) cc_final: 0.7118 (mt-10) REVERT: M 18 LYS cc_start: 0.8270 (mtmt) cc_final: 0.7839 (mtmt) REVERT: M 56 SER cc_start: 0.7691 (p) cc_final: 0.7375 (p) REVERT: M 62 ARG cc_start: 0.8088 (ttt180) cc_final: 0.7762 (ttm110) REVERT: M 67 LYS cc_start: 0.8019 (tttt) cc_final: 0.7369 (ttpt) REVERT: M 104 LEU cc_start: 0.7940 (mt) cc_final: 0.7662 (mt) REVERT: N 12 ASP cc_start: 0.7204 (p0) cc_final: 0.6946 (p0) REVERT: N 13 LEU cc_start: 0.8496 (pp) cc_final: 0.7760 (pp) REVERT: N 15 GLU cc_start: 0.7533 (mt-10) cc_final: 0.7312 (mt-10) REVERT: N 29 CYS cc_start: 0.7133 (m) cc_final: 0.5473 (p) REVERT: N 42 ARG cc_start: 0.7765 (tmm-80) cc_final: 0.7292 (tmm-80) REVERT: N 51 ASP cc_start: 0.7301 (m-30) cc_final: 0.7030 (m-30) REVERT: N 67 LYS cc_start: 0.7704 (tttt) cc_final: 0.6775 (ttpt) REVERT: N 71 TYR cc_start: 0.7387 (m-10) cc_final: 0.6765 (m-10) REVERT: N 88 ARG cc_start: 0.7515 (mtt-85) cc_final: 0.6615 (mtt-85) REVERT: N 101 ASP cc_start: 0.7631 (t70) cc_final: 0.7229 (t0) REVERT: N 104 LEU cc_start: 0.8326 (mt) cc_final: 0.7970 (mt) REVERT: N 107 ARG cc_start: 0.8083 (tpp-160) cc_final: 0.6627 (tpp-160) REVERT: N 111 LEU cc_start: 0.8108 (mt) cc_final: 0.7172 (mt) REVERT: N 112 GLU cc_start: 0.7491 (mm-30) cc_final: 0.7276 (mm-30) REVERT: O 17 LYS cc_start: 0.8238 (mmtm) cc_final: 0.8037 (mmtm) REVERT: O 27 TYR cc_start: 0.7486 (t80) cc_final: 0.7206 (t80) REVERT: O 48 SER cc_start: 0.6283 (t) cc_final: 0.5477 (t) REVERT: O 51 ASP cc_start: 0.7748 (m-30) cc_final: 0.7469 (m-30) REVERT: O 53 GLU cc_start: 0.7361 (mm-30) cc_final: 0.6809 (mm-30) REVERT: O 67 LYS cc_start: 0.7314 (tttt) cc_final: 0.6887 (mtpp) REVERT: O 101 ASP cc_start: 0.7524 (t70) cc_final: 0.7172 (m-30) REVERT: P 15 GLU cc_start: 0.7648 (mt-10) cc_final: 0.7413 (mt-10) REVERT: P 17 LYS cc_start: 0.8579 (mmtt) cc_final: 0.8083 (mmtt) REVERT: P 35 GLU cc_start: 0.7774 (pm20) cc_final: 0.7430 (pm20) REVERT: P 48 SER cc_start: 0.6688 (t) cc_final: 0.5983 (m) REVERT: P 49 ARG cc_start: 0.6610 (ttt180) cc_final: 0.6350 (ttt180) REVERT: P 70 ASP cc_start: 0.6702 (t0) cc_final: 0.6254 (t0) REVERT: P 77 LYS cc_start: 0.8096 (tttt) cc_final: 0.7765 (ttmm) REVERT: P 101 ASP cc_start: 0.7819 (t70) cc_final: 0.7422 (t70) REVERT: P 106 LEU cc_start: 0.8559 (tp) cc_final: 0.8223 (tp) REVERT: P 108 ASN cc_start: 0.8022 (t0) cc_final: 0.7648 (t0) REVERT: Q 22 GLU cc_start: 0.7154 (tp30) cc_final: 0.6728 (tp30) REVERT: Q 24 LEU cc_start: 0.8248 (tp) cc_final: 0.7926 (tt) REVERT: Q 54 GLU cc_start: 0.6894 (tm-30) cc_final: 0.6649 (tm-30) REVERT: Q 55 ILE cc_start: 0.7626 (mm) cc_final: 0.7295 (mm) REVERT: Q 86 ILE cc_start: 0.7657 (tt) cc_final: 0.7435 (tt) REVERT: Q 106 LEU cc_start: 0.8305 (tp) cc_final: 0.8056 (tp) REVERT: Q 107 ARG cc_start: 0.7953 (tpp-160) cc_final: 0.7628 (tpp-160) REVERT: Q 108 ASN cc_start: 0.8091 (m110) cc_final: 0.7847 (m110) REVERT: R 16 VAL cc_start: 0.8538 (m) cc_final: 0.8285 (p) REVERT: R 22 GLU cc_start: 0.7606 (tp30) cc_final: 0.7154 (tp30) REVERT: R 24 LEU cc_start: 0.8094 (tp) cc_final: 0.7804 (tp) REVERT: R 49 ARG cc_start: 0.6391 (ttt-90) cc_final: 0.6101 (ttt-90) REVERT: R 57 CYS cc_start: 0.8042 (t) cc_final: 0.7668 (t) REVERT: R 67 LYS cc_start: 0.7957 (tttt) cc_final: 0.7656 (ttmm) REVERT: R 82 LEU cc_start: 0.7597 (mm) cc_final: 0.7377 (mm) REVERT: R 85 SER cc_start: 0.7266 (t) cc_final: 0.6635 (p) REVERT: S 36 ARG cc_start: 0.7293 (ptt90) cc_final: 0.6761 (ptt90) REVERT: S 48 SER cc_start: 0.7311 (t) cc_final: 0.6889 (t) REVERT: S 67 LYS cc_start: 0.7459 (mtpp) cc_final: 0.6926 (mtpp) REVERT: T 16 VAL cc_start: 0.8439 (m) cc_final: 0.8167 (p) REVERT: T 29 CYS cc_start: 0.7484 (p) cc_final: 0.7239 (t) REVERT: T 36 ARG cc_start: 0.7402 (ttp80) cc_final: 0.7019 (ttp80) REVERT: T 37 HIS cc_start: 0.6069 (m90) cc_final: 0.5272 (m170) REVERT: T 64 ARG cc_start: 0.7352 (mtm-85) cc_final: 0.6525 (mtt-85) REVERT: T 67 LYS cc_start: 0.8036 (tttt) cc_final: 0.7705 (tttt) REVERT: T 101 ASP cc_start: 0.8041 (t0) cc_final: 0.7361 (t0) REVERT: T 104 LEU cc_start: 0.8402 (mt) cc_final: 0.8178 (mt) REVERT: T 105 LYS cc_start: 0.8270 (mmmt) cc_final: 0.7648 (mmmt) REVERT: T 107 ARG cc_start: 0.7572 (tpp-160) cc_final: 0.7105 (tpp-160) REVERT: T 110 LYS cc_start: 0.8873 (tttp) cc_final: 0.8102 (tttt) REVERT: U 15 GLU cc_start: 0.7993 (mp0) cc_final: 0.7700 (mp0) REVERT: U 18 LYS cc_start: 0.8228 (mtmt) cc_final: 0.7835 (mtmt) REVERT: U 22 GLU cc_start: 0.7842 (tp30) cc_final: 0.7606 (tp30) REVERT: U 25 ARG cc_start: 0.7137 (tpt-90) cc_final: 0.6566 (tmm160) REVERT: U 48 SER cc_start: 0.7100 (t) cc_final: 0.6786 (p) REVERT: U 104 LEU cc_start: 0.8212 (mt) cc_final: 0.8009 (mt) REVERT: U 107 ARG cc_start: 0.7671 (tpp-160) cc_final: 0.6978 (tpp-160) REVERT: U 110 LYS cc_start: 0.8746 (ttmt) cc_final: 0.8451 (ttmt) REVERT: U 112 GLU cc_start: 0.8094 (mm-30) cc_final: 0.7890 (mm-30) REVERT: V 36 ARG cc_start: 0.7462 (ptp90) cc_final: 0.6974 (ptp90) REVERT: V 42 ARG cc_start: 0.7883 (ttt-90) cc_final: 0.7639 (ttt90) REVERT: V 61 SER cc_start: 0.8542 (m) cc_final: 0.8102 (p) REVERT: V 67 LYS cc_start: 0.7969 (ttmm) cc_final: 0.7259 (ttmt) REVERT: V 75 ASN cc_start: 0.8493 (t0) cc_final: 0.8089 (t0) REVERT: V 77 LYS cc_start: 0.8283 (mtmm) cc_final: 0.7760 (mtpp) REVERT: V 89 GLU cc_start: 0.6503 (mp0) cc_final: 0.6103 (mp0) REVERT: V 102 GLU cc_start: 0.7472 (tp30) cc_final: 0.7176 (tp30) REVERT: V 112 GLU cc_start: 0.7858 (mm-30) cc_final: 0.7235 (mm-30) outliers start: 2 outliers final: 0 residues processed: 1612 average time/residue: 0.2241 time to fit residues: 554.1970 Evaluate side-chains 1579 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1579 time to evaluate : 1.268 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 234 optimal weight: 7.9990 chunk 331 optimal weight: 1.9990 chunk 85 optimal weight: 6.9990 chunk 140 optimal weight: 9.9990 chunk 143 optimal weight: 0.7980 chunk 157 optimal weight: 0.9990 chunk 246 optimal weight: 0.8980 chunk 46 optimal weight: 0.0970 chunk 375 optimal weight: 1.9990 chunk 60 optimal weight: 9.9990 chunk 363 optimal weight: 0.8980 overall best weight: 0.7380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b 76 GLN ** A 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 37 HIS ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 37 HIS ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 73 GLN ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 37 HIS ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 73 GLN ** N 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 37 HIS O 73 GLN ** R 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 HIS ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4237 r_free = 0.4237 target = 0.180092 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3793 r_free = 0.3793 target = 0.147095 restraints weight = 66362.732| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3862 r_free = 0.3862 target = 0.151982 restraints weight = 36629.362| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3907 r_free = 0.3907 target = 0.155324 restraints weight = 23329.359| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.3938 r_free = 0.3938 target = 0.157664 restraints weight = 16234.412| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 30)----------------| | r_work = 0.3959 r_free = 0.3959 target = 0.159263 restraints weight = 12270.132| |-----------------------------------------------------------------------------| r_work (final): 0.3933 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6385 moved from start: 0.6721 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 34826 Z= 0.134 Angle : 0.749 16.753 46662 Z= 0.393 Chirality : 0.046 0.221 5478 Planarity : 0.004 0.050 5962 Dihedral : 6.825 88.073 4642 Min Nonbonded Distance : 2.370 Molprobity Statistics. All-atom Clashscore : 13.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.95 % Favored : 92.05 % Rotamer: Outliers : 0.05 % Allowed : 0.20 % Favored : 99.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -0.52 (0.14), residues: 4136 helix: 0.25 (0.10), residues: 3080 sheet: None (None), residues: 0 loop : -1.91 (0.20), residues: 1056 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.017 0.001 ARG R 64 TYR 0.019 0.002 TYR J 71 PHE 0.031 0.002 PHE O 94 TRP 0.036 0.002 TRP t 54 HIS 0.007 0.001 HIS M 37 Details of bonding type rmsd covalent geometry : bond 0.00276 (34804) covalent geometry : angle 0.74901 (46618) SS BOND : bond 0.00290 ( 22) SS BOND : angle 0.76749 ( 44) hydrogen bonds : bond 0.03801 ( 1826) hydrogen bonds : angle 5.27602 ( 5478) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 8874.19 seconds wall clock time: 152 minutes 41.74 seconds (9161.74 seconds total)