Starting phenix.real_space_refine on Sun Jun 29 06:03:54 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8czo_27100/06_2025/8czo_27100.cif Found real_map, /net/cci-nas-00/data/ceres_data/8czo_27100/06_2025/8czo_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 { real_map_files = "/net/cci-nas-00/data/ceres_data/8czo_27100/06_2025/8czo_27100.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8czo_27100/06_2025/8czo_27100.map" model { file = "/net/cci-nas-00/data/ceres_data/8czo_27100/06_2025/8czo_27100.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8czo_27100/06_2025/8czo_27100.cif" } resolution = 4.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.005 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): 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/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: C, B, E, D, G, F, I, H, K, J, M, L, O, N, Q, P, S, R, U, T, V, c, b, e, d, g, f, i, h, k, j, m, l, o, n, q, p, s, r, u, t, v Time building chain proxies: 8.61, per 1000 atoms: 0.25 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 c 77 " - pdb=" SG CYS c 91 " distance=2.03 Simple disulfide: pdb=" SG CYS b 77 " - pdb=" SG CYS b 91 " distance=2.03 Simple disulfide: pdb=" SG CYS e 77 " - pdb=" SG CYS e 91 " distance=2.03 Simple disulfide: pdb=" SG CYS d 77 " - pdb=" SG CYS d 91 " distance=2.03 Simple disulfide: pdb=" SG CYS g 77 " - pdb=" SG CYS g 91 " distance=2.03 Simple disulfide: pdb=" SG CYS f 77 " - pdb=" SG CYS f 91 " distance=2.03 Simple disulfide: pdb=" SG CYS i 77 " - pdb=" SG CYS i 91 " distance=2.03 Simple disulfide: pdb=" SG CYS h 77 " - pdb=" SG CYS h 91 " distance=2.03 Simple disulfide: pdb=" SG CYS k 77 " - pdb=" SG CYS k 91 " distance=2.03 Simple disulfide: pdb=" SG CYS j 77 " - pdb=" SG CYS j 91 " distance=2.03 Simple disulfide: pdb=" SG CYS m 77 " - pdb=" SG CYS m 91 " distance=2.03 Simple disulfide: pdb=" SG CYS l 77 " - pdb=" SG CYS l 91 " distance=2.03 Simple disulfide: pdb=" SG CYS o 77 " - pdb=" SG CYS o 91 " distance=2.03 Simple disulfide: pdb=" SG CYS n 77 " - pdb=" SG CYS n 91 " distance=2.03 Simple disulfide: pdb=" SG CYS q 77 " - pdb=" SG CYS q 91 " distance=2.03 Simple disulfide: pdb=" SG CYS p 77 " - pdb=" SG CYS p 91 " distance=2.03 Simple disulfide: pdb=" SG CYS s 77 " - pdb=" SG CYS s 91 " distance=2.03 Simple disulfide: pdb=" SG CYS r 77 " - pdb=" SG CYS r 91 " distance=2.03 Simple disulfide: pdb=" SG CYS u 77 " - pdb=" SG CYS u 91 " distance=2.03 Simple disulfide: pdb=" SG CYS t 77 " - pdb=" SG CYS t 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: 9.72 Conformation dependent library (CDL) restraints added in 4.1 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: 3.69 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: 11.13 Time building geometry restraints manager: 11.14 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: 0.44 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'C' selection = chain 'B' selection = chain 'E' selection = chain 'D' selection = chain 'G' selection = chain 'F' selection = chain 'I' selection = chain 'H' selection = chain 'K' selection = chain 'J' selection = chain 'M' selection = chain 'L' selection = chain 'O' selection = chain 'N' selection = chain 'Q' selection = chain 'P' selection = chain 'S' selection = chain 'R' selection = chain 'U' selection = chain 'T' selection = chain 'V' } ncs_group { reference = chain 'a' selection = chain 'c' selection = chain 'b' selection = chain 'e' selection = chain 'd' selection = chain 'g' selection = chain 'f' selection = chain 'i' selection = chain 'h' selection = chain 'k' selection = chain 'j' selection = chain 'm' selection = chain 'l' selection = chain 'o' selection = chain 'n' selection = chain 'q' selection = chain 'p' selection = chain 's' selection = chain 'r' selection = chain 'u' selection = chain 't' 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: 2.270 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.040 Extract box with map and model: 1.390 Check model and map are aligned: 0.240 Set scattering table: 0.350 Process input model: 62.310 Find NCS groups from input model: 0.970 Set up NCS constraints: 0.240 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.700 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 70.520 ------------------------------------------------------------------------------- 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 : 18.96 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 (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -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 TRP 0.004 0.001 TRP g 54 HIS 0.003 0.001 HIS A 40 PHE 0.018 0.003 PHE E 94 TYR 0.010 0.002 TYR E 27 ARG 0.007 0.001 ARG L 87 Details of bonding type rmsd hydrogen bonds : bond 0.28284 ( 1826) hydrogen bonds : angle 8.74544 ( 5478) SS BOND : bond 0.00249 ( 22) SS BOND : angle 0.15002 ( 44) covalent geometry : bond 0.00425 (34804) covalent geometry : angle 0.75189 (46618) *********************** 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 : 4.236 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 75 GLU cc_start: 0.6967 (mp0) cc_final: 0.6727 (mp0) REVERT: a 96 MET cc_start: 0.7604 (mtp) cc_final: 0.7355 (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: 0.6911 (mp0) REVERT: b 79 LEU cc_start: 0.7256 (mt) cc_final: 0.7032 (mt) REVERT: b 96 MET cc_start: 0.7803 (mtp) cc_final: 0.7454 (mtp) REVERT: b 113 MET cc_start: 0.6163 (mmm) cc_final: 0.5498 (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: 0.6827 (mt) REVERT: c 96 MET cc_start: 0.7503 (mtp) cc_final: 0.7205 (mtp) REVERT: d 44 LEU cc_start: 0.8550 (tp) cc_final: 0.8312 (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: 0.6174 (mmm) REVERT: f 39 ARG cc_start: 0.7968 (mtt-85) cc_final: 0.7635 (mtt-85) REVERT: f 96 MET cc_start: 0.7099 (mtp) cc_final: 0.6775 (mtp) REVERT: f 113 MET cc_start: 0.6756 (mmm) cc_final: 0.6420 (mmm) REVERT: g 54 TRP cc_start: 0.7304 (p-90) cc_final: 0.6902 (p-90) REVERT: g 79 LEU cc_start: 0.7330 (mt) cc_final: 0.6995 (mt) REVERT: g 113 MET cc_start: 0.7219 (mmm) cc_final: 0.6902 (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: 0.7571 (tp) REVERT: i 90 LEU cc_start: 0.7489 (tp) cc_final: 0.7147 (tp) REVERT: i 92 LEU cc_start: 0.8343 (tp) cc_final: 0.8093 (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: 0.6785 (t) REVERT: j 75 GLU cc_start: 0.6973 (mp0) cc_final: 0.6551 (mp0) REVERT: j 92 LEU cc_start: 0.8201 (tp) cc_final: 0.7706 (tp) REVERT: k 92 LEU cc_start: 0.7947 (tp) cc_final: 0.7367 (tp) REVERT: k 113 MET cc_start: 0.5856 (mmm) cc_final: 0.5526 (mmm) REVERT: l 37 LEU cc_start: 0.8248 (mt) cc_final: 0.7965 (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: 0.7521 (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: 0.7549 (mmtt) REVERT: p 90 LEU cc_start: 0.7822 (tp) cc_final: 0.7182 (tp) REVERT: p 93 LEU cc_start: 0.6988 (mp) cc_final: 0.6775 (mp) REVERT: p 94 LYS cc_start: 0.7894 (mmtt) cc_final: 0.7490 (mmtt) REVERT: q 59 GLU cc_start: 0.6617 (mp0) cc_final: 0.6413 (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: 0.7645 (mmtt) REVERT: r 113 MET cc_start: 0.7269 (mmm) cc_final: 0.6703 (mmm) REVERT: s 80 LYS cc_start: 0.7951 (mmtt) cc_final: 0.7437 (mmtt) REVERT: s 113 MET cc_start: 0.7211 (mmm) cc_final: 0.6691 (mmm) REVERT: t 72 LEU cc_start: 0.7124 (tp) cc_final: 0.6885 (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: 0.7707 (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: 0.5863 (mmm) REVERT: v 39 ARG cc_start: 0.7813 (mtt-85) cc_final: 0.7498 (mtt-85) REVERT: v 45 LEU cc_start: 0.7776 (mt) cc_final: 0.7515 (mt) REVERT: v 74 LEU cc_start: 0.7724 (mt) cc_final: 0.7499 (mt) REVERT: v 79 LEU cc_start: 0.6739 (mt) cc_final: 0.6467 (mt) REVERT: v 113 MET cc_start: 0.6898 (mmm) cc_final: 0.6388 (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: 0.7534 (mmm-85) REVERT: A 50 GLU cc_start: 0.7354 (tt0) cc_final: 0.7092 (tt0) REVERT: A 67 LYS cc_start: 0.7645 (tttt) cc_final: 0.7244 (ttmt) REVERT: A 71 TYR cc_start: 0.7611 (m-80) cc_final: 0.7198 (m-80) REVERT: A 72 LEU cc_start: 0.8181 (mt) cc_final: 0.7909 (mt) REVERT: A 73 GLN cc_start: 0.7641 (mt0) cc_final: 0.7160 (mt0) REVERT: A 74 GLU cc_start: 0.7320 (mt-10) cc_final: 0.7087 (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: 0.4812 (tp30) REVERT: A 86 ILE cc_start: 0.7334 (mt) cc_final: 0.6960 (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: 0.7570 (t0) REVERT: B 22 GLU cc_start: 0.7805 (mm-30) cc_final: 0.7184 (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: 0.7323 (p) REVERT: B 35 GLU cc_start: 0.7197 (mp0) cc_final: 0.6978 (mp0) REVERT: B 38 PHE cc_start: 0.6053 (m-10) cc_final: 0.5718 (m-10) REVERT: B 71 TYR cc_start: 0.7556 (m-80) cc_final: 0.7319 (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: 0.6810 (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: 0.7580 (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: 0.7250 (p) REVERT: C 38 PHE cc_start: 0.6532 (m-10) cc_final: 0.5449 (m-10) REVERT: C 41 LEU cc_start: 0.7683 (mp) cc_final: 0.7438 (mp) REVERT: C 42 ARG cc_start: 0.8266 (mmm-85) cc_final: 0.7698 (mmm-85) REVERT: C 53 GLU cc_start: 0.7080 (mp0) cc_final: 0.6630 (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: 0.6541 (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: 0.7608 (pt) REVERT: C 107 ARG cc_start: 0.8222 (tpp-160) cc_final: 0.7976 (tpp-160) REVERT: C 108 ASN cc_start: 0.7960 (m-40) cc_final: 0.7353 (m-40) 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: 0.6405 (m-30) REVERT: D 53 GLU cc_start: 0.6736 (mp0) cc_final: 0.6339 (mp0) REVERT: D 71 TYR cc_start: 0.7317 (m-80) cc_final: 0.6763 (m-80) REVERT: D 74 GLU cc_start: 0.6825 (mt-10) cc_final: 0.6428 (mp0) REVERT: D 87 ARG cc_start: 0.7493 (ttp80) cc_final: 0.7085 (ttp80) REVERT: D 99 ILE cc_start: 0.7373 (pt) cc_final: 0.7117 (pt) REVERT: D 105 LYS cc_start: 0.7704 (mmmt) cc_final: 0.7073 (mmmt) REVERT: D 107 ARG cc_start: 0.7826 (tpp-160) cc_final: 0.7454 (tpp-160) REVERT: D 108 ASN cc_start: 0.8063 (m-40) cc_final: 0.7662 (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: 0.7544 (mm-30) REVERT: E 23 ASN cc_start: 0.8226 (m-40) cc_final: 0.8017 (m-40) REVERT: E 27 TYR cc_start: 0.6901 (t80) cc_final: 0.6296 (t80) REVERT: E 28 LEU cc_start: 0.7987 (tp) cc_final: 0.7468 (tp) REVERT: E 29 CYS cc_start: 0.8017 (m) cc_final: 0.7319 (p) REVERT: E 49 ARG cc_start: 0.7272 (ttp80) cc_final: 0.6908 (ttt-90) REVERT: E 53 GLU cc_start: 0.7033 (mp0) cc_final: 0.6719 (mp0) REVERT: E 62 ARG cc_start: 0.7324 (ttt180) cc_final: 0.6709 (ttm-80) REVERT: E 67 LYS cc_start: 0.8037 (tttt) cc_final: 0.7791 (ttmm) REVERT: E 69 LEU cc_start: 0.7579 (mp) cc_final: 0.7349 (mp) REVERT: E 74 GLU cc_start: 0.7229 (mt-10) cc_final: 0.6917 (mp0) REVERT: E 89 GLU cc_start: 0.7223 (mp0) cc_final: 0.6985 (mp0) REVERT: E 107 ARG cc_start: 0.7855 (tpp-160) cc_final: 0.7540 (tpp-160) REVERT: E 108 ASN cc_start: 0.8045 (m-40) cc_final: 0.7667 (m-40) REVERT: E 112 GLU cc_start: 0.7901 (mm-30) cc_final: 0.7695 (mm-30) REVERT: E 113 HIS cc_start: 0.7403 (t-90) cc_final: 0.7185 (t-170) REVERT: F 18 LYS cc_start: 0.8238 (mtmt) cc_final: 0.7872 (mtmt) REVERT: F 22 GLU cc_start: 0.7349 (mm-30) cc_final: 0.6603 (mm-30) REVERT: F 25 ARG cc_start: 0.7870 (tpp80) cc_final: 0.7465 (tpt-90) REVERT: F 29 CYS cc_start: 0.7465 (m) cc_final: 0.7201 (t) REVERT: F 53 GLU cc_start: 0.7039 (mp0) cc_final: 0.6688 (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: 0.6618 (mp0) REVERT: F 79 LEU cc_start: 0.7208 (mt) cc_final: 0.6884 (mt) REVERT: F 102 GLU cc_start: 0.7611 (tp30) cc_final: 0.7338 (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: 0.7584 (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: 0.7161 (mt-10) REVERT: G 29 CYS cc_start: 0.7300 (m) cc_final: 0.6950 (t) REVERT: G 32 ILE cc_start: 0.7252 (mm) cc_final: 0.6570 (mm) REVERT: G 48 SER cc_start: 0.7511 (t) cc_final: 0.6959 (p) REVERT: G 50 GLU cc_start: 0.7106 (tt0) cc_final: 0.6540 (tt0) REVERT: G 53 GLU cc_start: 0.7017 (mp0) cc_final: 0.6692 (mp0) REVERT: G 73 GLN cc_start: 0.7215 (mt0) cc_final: 0.6998 (mt0) REVERT: G 74 GLU cc_start: 0.6871 (mt-10) cc_final: 0.6611 (mp0) REVERT: G 88 ARG cc_start: 0.5891 (mtt-85) cc_final: 0.5626 (mtt-85) REVERT: G 99 ILE cc_start: 0.7459 (pt) cc_final: 0.7220 (pt) REVERT: G 108 ASN cc_start: 0.7690 (m-40) cc_final: 0.7402 (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: 0.7553 (pp) REVERT: H 29 CYS cc_start: 0.7661 (m) cc_final: 0.7027 (p) REVERT: H 47 LEU cc_start: 0.7026 (mp) cc_final: 0.6733 (tp) REVERT: H 50 GLU cc_start: 0.6893 (tt0) cc_final: 0.6302 (tt0) REVERT: H 53 GLU cc_start: 0.6691 (mp0) cc_final: 0.6153 (mp0) REVERT: H 74 GLU cc_start: 0.7048 (mt-10) cc_final: 0.6827 (mp0) REVERT: H 88 ARG cc_start: 0.6192 (mtt-85) cc_final: 0.5885 (mtt-85) REVERT: H 107 ARG cc_start: 0.7575 (tpp-160) cc_final: 0.7340 (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: 0.7316 (ttpt) REVERT: I 13 LEU cc_start: 0.7904 (pp) cc_final: 0.7526 (pp) REVERT: I 15 GLU cc_start: 0.7553 (mt-10) cc_final: 0.7323 (mt-10) REVERT: I 16 VAL cc_start: 0.8387 (m) cc_final: 0.8187 (m) REVERT: I 18 LYS cc_start: 0.8086 (mtmt) cc_final: 0.7874 (mtmt) REVERT: I 74 GLU cc_start: 0.7359 (mt-10) cc_final: 0.7056 (mp0) REVERT: J 29 CYS cc_start: 0.7692 (m) cc_final: 0.7476 (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: 0.7040 (tpm170) REVERT: J 74 GLU cc_start: 0.7457 (mt-10) cc_final: 0.7166 (mt-10) REVERT: J 87 ARG cc_start: 0.7639 (ttp80) cc_final: 0.7310 (ttp80) REVERT: J 107 ARG cc_start: 0.8144 (tpp-160) cc_final: 0.7712 (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: 0.8029 (t0) REVERT: K 42 ARG cc_start: 0.8017 (mmm-85) cc_final: 0.7605 (mmm-85) REVERT: K 50 GLU cc_start: 0.6275 (tt0) cc_final: 0.5972 (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: 0.5732 (mt) REVERT: K 80 ASP cc_start: 0.7016 (m-30) cc_final: 0.6771 (m-30) REVERT: K 84 GLU cc_start: 0.7248 (tp30) cc_final: 0.6582 (tp30) REVERT: K 101 ASP cc_start: 0.8349 (t0) cc_final: 0.7994 (t0) REVERT: K 104 LEU cc_start: 0.7723 (mt) cc_final: 0.7437 (mt) REVERT: K 107 ARG cc_start: 0.8044 (tpp-160) cc_final: 0.7760 (tpp-160) REVERT: L 13 LEU cc_start: 0.8292 (pp) cc_final: 0.7934 (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: 0.7781 (ttmt) REVERT: L 74 GLU cc_start: 0.6844 (mt-10) cc_final: 0.6610 (mt-10) REVERT: L 88 ARG cc_start: 0.6841 (mtt-85) cc_final: 0.6566 (mtt-85) REVERT: L 107 ARG cc_start: 0.8412 (tpp-160) cc_final: 0.8078 (tpp-160) REVERT: M 13 LEU cc_start: 0.8342 (pp) cc_final: 0.7455 (pp) REVERT: M 17 LYS cc_start: 0.8015 (mttp) cc_final: 0.7776 (mttp) REVERT: M 32 ILE cc_start: 0.7577 (mm) cc_final: 0.7262 (mt) REVERT: M 42 ARG cc_start: 0.8110 (mmm-85) cc_final: 0.7728 (mmm-85) REVERT: M 67 LYS cc_start: 0.8128 (tttt) cc_final: 0.7651 (ttmt) REVERT: M 71 TYR cc_start: 0.7474 (m-80) cc_final: 0.7171 (m-80) REVERT: M 87 ARG cc_start: 0.7618 (ttp80) cc_final: 0.7161 (ttp80) REVERT: M 88 ARG cc_start: 0.6836 (mtt-85) cc_final: 0.6354 (mtt-85) REVERT: M 91 THR cc_start: 0.6643 (p) cc_final: 0.6414 (p) REVERT: M 108 ASN cc_start: 0.7932 (m-40) cc_final: 0.7689 (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: 0.7545 (pt) REVERT: N 107 ARG cc_start: 0.8210 (tpp-160) cc_final: 0.7850 (tpp-160) REVERT: O 13 LEU cc_start: 0.8261 (pp) cc_final: 0.7868 (pp) REVERT: O 42 ARG cc_start: 0.8488 (mmm-85) cc_final: 0.7743 (tmt-80) REVERT: O 53 GLU cc_start: 0.6748 (mp0) cc_final: 0.6509 (mp0) REVERT: O 61 SER cc_start: 0.7739 (p) cc_final: 0.7492 (t) REVERT: O 67 LYS cc_start: 0.7701 (tttt) cc_final: 0.6978 (mtpp) REVERT: O 81 THR cc_start: 0.7481 (m) cc_final: 0.7272 (m) REVERT: P 42 ARG cc_start: 0.8259 (mmm-85) cc_final: 0.7782 (ttt90) REVERT: P 49 ARG cc_start: 0.6292 (ttp80) cc_final: 0.5714 (ttt180) REVERT: P 61 SER cc_start: 0.8358 (p) cc_final: 0.7420 (t) REVERT: P 62 ARG cc_start: 0.7867 (ttt180) cc_final: 0.7622 (ttt180) REVERT: P 67 LYS cc_start: 0.7891 (tttt) cc_final: 0.7491 (tttm) REVERT: P 70 ASP cc_start: 0.6908 (t0) cc_final: 0.5912 (t0) REVERT: P 77 LYS cc_start: 0.7641 (tttt) cc_final: 0.7243 (ttmm) REVERT: P 81 THR cc_start: 0.8018 (m) cc_final: 0.7806 (m) REVERT: P 87 ARG cc_start: 0.8121 (ttp80) cc_final: 0.7849 (ttp80) REVERT: P 91 THR cc_start: 0.8113 (p) cc_final: 0.7852 (t) REVERT: P 107 ARG cc_start: 0.8002 (tpp-160) cc_final: 0.7693 (tpp-160) REVERT: P 108 ASN cc_start: 0.8013 (m-40) cc_final: 0.7665 (m-40) REVERT: Q 49 ARG cc_start: 0.6262 (ttp80) cc_final: 0.5580 (ttt180) REVERT: Q 52 THR cc_start: 0.7337 (p) cc_final: 0.6875 (p) REVERT: Q 67 LYS cc_start: 0.7790 (tttt) cc_final: 0.7103 (mtpp) REVERT: Q 82 LEU cc_start: 0.7220 (mm) cc_final: 0.6832 (mm) REVERT: Q 85 SER cc_start: 0.7695 (m) cc_final: 0.7273 (p) REVERT: Q 87 ARG cc_start: 0.8245 (ttp80) cc_final: 0.7954 (ttp80) REVERT: Q 107 ARG cc_start: 0.8055 (tpp-160) cc_final: 0.7656 (tpp-160) REVERT: Q 110 LYS cc_start: 0.8531 (tttp) cc_final: 0.8294 (tttt) REVERT: Q 111 LEU cc_start: 0.8139 (mt) cc_final: 0.7932 (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: 0.6069 (t) REVERT: R 53 GLU cc_start: 0.6954 (mp0) cc_final: 0.6612 (mp0) REVERT: R 61 SER cc_start: 0.8029 (p) cc_final: 0.7114 (m) REVERT: R 67 LYS cc_start: 0.8145 (tttt) cc_final: 0.7855 (ttmm) REVERT: R 107 ARG cc_start: 0.8002 (tpp-160) cc_final: 0.7533 (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: 0.8111 (mttt) REVERT: S 25 ARG cc_start: 0.7885 (tpp80) cc_final: 0.7533 (tpt-90) REVERT: S 74 GLU cc_start: 0.7228 (mt-10) cc_final: 0.6982 (mt-10) REVERT: S 108 ASN cc_start: 0.8419 (m-40) cc_final: 0.7915 (t0) REVERT: T 15 GLU cc_start: 0.7486 (mt-10) cc_final: 0.6914 (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: 0.7460 (tp) REVERT: T 38 PHE cc_start: 0.6081 (m-10) cc_final: 0.5472 (m-10) REVERT: T 42 ARG cc_start: 0.8323 (mmm-85) cc_final: 0.8024 (ttt-90) REVERT: T 53 GLU cc_start: 0.6644 (mp0) cc_final: 0.6354 (mp0) REVERT: T 67 LYS cc_start: 0.8385 (tttt) cc_final: 0.7800 (ttmm) REVERT: T 84 GLU cc_start: 0.7361 (tp30) cc_final: 0.6493 (tp30) REVERT: T 89 GLU cc_start: 0.7328 (mp0) cc_final: 0.6914 (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: 0.8460 (ttpt) REVERT: U 16 VAL cc_start: 0.8320 (m) cc_final: 0.8055 (p) REVERT: U 25 ARG cc_start: 0.7546 (tpp80) cc_final: 0.6915 (tmm160) REVERT: U 28 LEU cc_start: 0.7958 (tp) cc_final: 0.7745 (tp) REVERT: U 35 GLU cc_start: 0.6870 (mp0) cc_final: 0.6465 (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: 0.7227 (p) REVERT: U 49 ARG cc_start: 0.6318 (ttp80) cc_final: 0.5736 (ttp80) REVERT: U 53 GLU cc_start: 0.6818 (mp0) cc_final: 0.6263 (mp0) REVERT: U 67 LYS cc_start: 0.8470 (tttt) cc_final: 0.8087 (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: 0.7492 (t0) REVERT: V 42 ARG cc_start: 0.8363 (mmm-85) cc_final: 0.7594 (ttt-90) REVERT: V 87 ARG cc_start: 0.8163 (ttp80) cc_final: 0.7922 (ttp80) REVERT: V 89 GLU cc_start: 0.7565 (mp0) cc_final: 0.7336 (mp0) REVERT: V 102 GLU cc_start: 0.7931 (tp30) cc_final: 0.7254 (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: 0.5307 time to fit residues: 1397.5470 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 : 4.083 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 334 optimal weight: 0.9980 chunk 300 optimal weight: 0.0050 chunk 166 optimal weight: 10.0000 chunk 102 optimal weight: 0.0060 chunk 202 optimal weight: 2.9990 chunk 160 optimal weight: 30.0000 chunk 310 optimal weight: 0.3980 chunk 120 optimal weight: 20.0000 chunk 188 optimal weight: 0.0010 chunk 231 optimal weight: 0.8980 chunk 359 optimal weight: 0.9990 overall best weight: 0.2616 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 37 HIS B 37 HIS ** B 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 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 37 HIS ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 75 ASN F 113 HIS G 23 ASN H 37 HIS ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** I 23 ASN ** I 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 37 HIS ** 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: 24 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4305 r_free = 0.4305 target = 0.187394 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3903 r_free = 0.3903 target = 0.156559 restraints weight = 66944.168| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3971 r_free = 0.3971 target = 0.161748 restraints weight = 37460.040| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.4017 r_free = 0.4017 target = 0.165354 restraints weight = 24145.606| |-----------------------------------------------------------------------------| r_work (final): 0.3948 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6340 moved from start: 0.3350 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 34826 Z= 0.133 Angle : 0.703 10.650 46662 Z= 0.365 Chirality : 0.041 0.196 5478 Planarity : 0.004 0.072 5962 Dihedral : 8.009 88.815 4642 Min Nonbonded Distance : 2.476 Molprobity Statistics. All-atom Clashscore : 14.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.79 % Favored : 93.21 % Rotamer: Outliers : 0.03 % Allowed : 7.41 % Favored : 92.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.87 (0.14), residues: 4136 helix: -0.11 (0.10), residues: 3014 sheet: None (None), residues: 0 loop : -1.59 (0.21), residues: 1122 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP t 54 HIS 0.005 0.001 HIS j 115 PHE 0.031 0.003 PHE G 94 TYR 0.023 0.002 TYR L 27 ARG 0.011 0.001 ARG C 88 Details of bonding type rmsd hydrogen bonds : bond 0.04494 ( 1826) hydrogen bonds : angle 5.33265 ( 5478) SS BOND : bond 0.00219 ( 22) SS BOND : angle 0.44327 ( 44) covalent geometry : bond 0.00261 (34804) covalent geometry : angle 0.70315 (46618) *********************** 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 1635 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1634 time to evaluate : 4.047 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 40 ARG cc_start: 0.7992 (mtt180) cc_final: 0.7782 (mtt180) REVERT: b 59 GLU cc_start: 0.7312 (mp0) cc_final: 0.6932 (mp0) REVERT: b 79 LEU cc_start: 0.6756 (mt) cc_final: 0.6455 (mt) REVERT: b 94 LYS cc_start: 0.8379 (mmtt) cc_final: 0.8040 (mmtt) REVERT: b 96 MET cc_start: 0.7858 (mtp) cc_final: 0.7642 (mtp) REVERT: b 113 MET cc_start: 0.6220 (mmm) cc_final: 0.5434 (mmm) REVERT: c 79 LEU cc_start: 0.7088 (mt) cc_final: 0.6804 (mt) REVERT: c 94 LYS cc_start: 0.8314 (mmtt) cc_final: 0.8007 (mmtt) REVERT: c 96 MET cc_start: 0.7595 (mtp) cc_final: 0.7273 (mtp) REVERT: d 44 LEU cc_start: 0.8176 (tp) cc_final: 0.7976 (tp) REVERT: d 82 LEU cc_start: 0.8435 (mt) cc_final: 0.8052 (mt) REVERT: d 94 LYS cc_start: 0.8298 (mmtt) cc_final: 0.8074 (mmtt) REVERT: e 96 MET cc_start: 0.7049 (mtm) cc_final: 0.6704 (mtm) REVERT: e 113 MET cc_start: 0.6540 (mmm) cc_final: 0.6051 (mmm) REVERT: f 76 GLN cc_start: 0.6017 (mp10) cc_final: 0.5736 (mp10) REVERT: f 82 LEU cc_start: 0.8217 (mt) cc_final: 0.7982 (mt) REVERT: f 113 MET cc_start: 0.6643 (mmm) cc_final: 0.6042 (mmm) REVERT: g 33 LEU cc_start: 0.6723 (mt) cc_final: 0.6512 (mt) REVERT: g 54 TRP cc_start: 0.7569 (p-90) cc_final: 0.7136 (p-90) REVERT: g 96 MET cc_start: 0.7087 (mtp) cc_final: 0.6812 (mtp) REVERT: h 35 GLU cc_start: 0.7535 (tp30) cc_final: 0.6925 (tp30) REVERT: h 39 ARG cc_start: 0.8213 (mtt-85) cc_final: 0.7564 (mtt-85) REVERT: h 72 LEU cc_start: 0.6806 (tp) cc_final: 0.6596 (tp) REVERT: h 94 LYS cc_start: 0.7788 (mtmm) cc_final: 0.7422 (mmtm) REVERT: h 96 MET cc_start: 0.7490 (mtm) cc_final: 0.7151 (mtm) REVERT: i 44 LEU cc_start: 0.8076 (tp) cc_final: 0.7858 (tp) REVERT: i 81 VAL cc_start: 0.8564 (p) cc_final: 0.8357 (p) REVERT: i 92 LEU cc_start: 0.8453 (tp) cc_final: 0.8055 (tp) REVERT: i 96 MET cc_start: 0.7425 (mtm) cc_final: 0.7100 (mtm) REVERT: j 31 ASN cc_start: 0.6933 (p0) cc_final: 0.6280 (m-40) REVERT: j 40 ARG cc_start: 0.7996 (tpp80) cc_final: 0.7375 (tpp80) REVERT: j 92 LEU cc_start: 0.7834 (tp) cc_final: 0.7479 (tp) REVERT: j 96 MET cc_start: 0.6327 (mtm) cc_final: 0.5940 (ptt) REVERT: k 40 ARG cc_start: 0.7974 (tpp80) cc_final: 0.7756 (tpp80) REVERT: k 92 LEU cc_start: 0.7896 (tp) cc_final: 0.7374 (tp) REVERT: k 96 MET cc_start: 0.7138 (mtm) cc_final: 0.6924 (ptt) REVERT: k 109 PHE cc_start: 0.6605 (t80) cc_final: 0.5422 (t80) REVERT: l 40 ARG cc_start: 0.7860 (tpp80) cc_final: 0.7262 (tpp80) REVERT: m 74 LEU cc_start: 0.8442 (mt) cc_final: 0.8180 (mt) REVERT: m 75 GLU cc_start: 0.7202 (mp0) cc_final: 0.6431 (mp0) REVERT: m 79 LEU cc_start: 0.7517 (mt) cc_final: 0.7237 (mt) REVERT: n 35 GLU cc_start: 0.6662 (tp30) cc_final: 0.6409 (tp30) REVERT: n 94 LYS cc_start: 0.7142 (mmtt) cc_final: 0.6885 (mmtt) REVERT: n 109 PHE cc_start: 0.7223 (t80) cc_final: 0.6661 (t80) REVERT: o 79 LEU cc_start: 0.7332 (mt) cc_final: 0.6888 (mt) REVERT: o 94 LYS cc_start: 0.7778 (mmtt) cc_final: 0.7531 (mmtt) REVERT: o 113 MET cc_start: 0.7375 (mmm) cc_final: 0.7084 (mmm) REVERT: p 96 MET cc_start: 0.5369 (mmp) cc_final: 0.4879 (ptt) REVERT: p 113 MET cc_start: 0.8211 (tpt) cc_final: 0.7582 (tpt) REVERT: q 94 LYS cc_start: 0.8082 (mmtt) cc_final: 0.7456 (mmtt) REVERT: r 74 LEU cc_start: 0.7886 (mt) cc_final: 0.7638 (mt) REVERT: r 94 LYS cc_start: 0.7657 (mmtt) cc_final: 0.7347 (mmtt) REVERT: r 113 MET cc_start: 0.6841 (mmm) cc_final: 0.6331 (mmm) REVERT: s 74 LEU cc_start: 0.7998 (mt) cc_final: 0.7754 (mt) REVERT: s 93 LEU cc_start: 0.8225 (mp) cc_final: 0.7881 (mp) REVERT: s 94 LYS cc_start: 0.8053 (mmtt) cc_final: 0.7626 (mmtt) REVERT: s 96 MET cc_start: 0.7717 (mtp) cc_final: 0.7307 (ptp) REVERT: s 113 MET cc_start: 0.7238 (mmm) cc_final: 0.6669 (mmm) REVERT: t 72 LEU cc_start: 0.7153 (tp) cc_final: 0.6811 (tp) REVERT: t 94 LYS cc_start: 0.8077 (mmtt) cc_final: 0.7821 (mmtm) REVERT: t 113 MET cc_start: 0.6926 (mmm) cc_final: 0.6385 (mmm) REVERT: u 39 ARG cc_start: 0.7856 (mtt-85) cc_final: 0.7527 (mtt-85) REVERT: u 74 LEU cc_start: 0.7921 (mt) cc_final: 0.7637 (mt) REVERT: u 96 MET cc_start: 0.7673 (mtp) cc_final: 0.7265 (mtp) REVERT: u 113 MET cc_start: 0.6721 (mmm) cc_final: 0.5792 (mmm) REVERT: v 45 LEU cc_start: 0.7747 (mt) cc_final: 0.7432 (mt) REVERT: v 54 TRP cc_start: 0.7998 (p-90) cc_final: 0.7637 (p-90) REVERT: v 79 LEU cc_start: 0.6505 (mt) cc_final: 0.6182 (mt) REVERT: v 113 MET cc_start: 0.6777 (mmm) cc_final: 0.6358 (mmm) REVERT: A 13 LEU cc_start: 0.7853 (pp) cc_final: 0.7336 (mp) REVERT: A 15 GLU cc_start: 0.7675 (mt-10) cc_final: 0.7351 (mt-10) REVERT: A 18 LYS cc_start: 0.8253 (ttmm) cc_final: 0.7961 (ttmm) REVERT: A 23 ASN cc_start: 0.8087 (m-40) cc_final: 0.7775 (m-40) REVERT: A 42 ARG cc_start: 0.7876 (mmm-85) cc_final: 0.7363 (mpt180) REVERT: A 67 LYS cc_start: 0.7398 (tttt) cc_final: 0.7055 (ttmt) REVERT: A 73 GLN cc_start: 0.7755 (mt0) cc_final: 0.7266 (mt0) REVERT: A 74 GLU cc_start: 0.7324 (mt-10) cc_final: 0.6844 (mt-10) REVERT: A 77 LYS cc_start: 0.6971 (tppp) cc_final: 0.6672 (ttmm) REVERT: A 80 ASP cc_start: 0.7964 (m-30) cc_final: 0.7623 (m-30) REVERT: B 12 ASP cc_start: 0.7807 (p0) cc_final: 0.7589 (p0) REVERT: B 15 GLU cc_start: 0.7416 (mt-10) cc_final: 0.7035 (mt-10) REVERT: B 22 GLU cc_start: 0.7794 (mm-30) cc_final: 0.7345 (mm-30) REVERT: B 24 LEU cc_start: 0.8129 (tp) cc_final: 0.7924 (mm) REVERT: B 29 CYS cc_start: 0.8204 (m) cc_final: 0.7256 (p) REVERT: B 42 ARG cc_start: 0.7338 (mtp-110) cc_final: 0.6498 (mmt180) REVERT: B 74 GLU cc_start: 0.7252 (mt-10) cc_final: 0.6962 (mt-10) REVERT: B 81 THR cc_start: 0.7848 (m) cc_final: 0.7645 (m) REVERT: B 84 GLU cc_start: 0.6633 (tp30) cc_final: 0.6386 (tp30) REVERT: B 87 ARG cc_start: 0.7608 (ttp80) cc_final: 0.7364 (ttp80) REVERT: B 88 ARG cc_start: 0.6764 (mtt-85) cc_final: 0.6168 (mtt-85) REVERT: B 107 ARG cc_start: 0.8297 (tpp-160) cc_final: 0.7871 (tpp-160) REVERT: B 108 ASN cc_start: 0.8012 (m-40) cc_final: 0.7584 (m-40) REVERT: C 29 CYS cc_start: 0.8052 (m) cc_final: 0.7153 (p) REVERT: C 54 GLU cc_start: 0.7526 (tt0) cc_final: 0.7155 (tt0) REVERT: C 67 LYS cc_start: 0.7606 (tttt) cc_final: 0.7124 (ttmt) REVERT: C 104 LEU cc_start: 0.8007 (mt) cc_final: 0.7641 (mt) REVERT: C 108 ASN cc_start: 0.7979 (m-40) cc_final: 0.7317 (m110) REVERT: D 35 GLU cc_start: 0.7299 (mp0) cc_final: 0.6616 (mp0) REVERT: D 51 ASP cc_start: 0.7325 (m-30) cc_final: 0.7064 (m-30) REVERT: D 77 LYS cc_start: 0.6678 (mmmm) cc_final: 0.6252 (mmmm) REVERT: D 79 LEU cc_start: 0.7010 (mt) cc_final: 0.6753 (mt) REVERT: D 80 ASP cc_start: 0.8016 (m-30) cc_final: 0.7729 (m-30) REVERT: D 105 LYS cc_start: 0.7153 (mmmt) cc_final: 0.6577 (mmmt) REVERT: D 108 ASN cc_start: 0.7823 (m-40) cc_final: 0.7413 (m-40) REVERT: E 15 GLU cc_start: 0.7724 (mt-10) cc_final: 0.7294 (mt-10) REVERT: E 16 VAL cc_start: 0.8531 (m) cc_final: 0.8165 (p) REVERT: E 27 TYR cc_start: 0.6844 (t80) cc_final: 0.6276 (t80) REVERT: E 28 LEU cc_start: 0.7582 (tp) cc_final: 0.7368 (tp) REVERT: E 29 CYS cc_start: 0.7811 (m) cc_final: 0.7109 (p) REVERT: E 35 GLU cc_start: 0.7476 (pm20) cc_final: 0.6902 (pm20) REVERT: E 50 GLU cc_start: 0.7656 (tt0) cc_final: 0.7149 (tt0) REVERT: E 77 LYS cc_start: 0.6736 (tptm) cc_final: 0.6507 (mmmm) REVERT: E 80 ASP cc_start: 0.8033 (m-30) cc_final: 0.7808 (m-30) REVERT: E 87 ARG cc_start: 0.7604 (ttp80) cc_final: 0.7344 (ttp80) REVERT: E 105 LYS cc_start: 0.7144 (mmmt) cc_final: 0.6349 (mmmt) REVERT: E 107 ARG cc_start: 0.7768 (tpp-160) cc_final: 0.7550 (tpp-160) REVERT: E 108 ASN cc_start: 0.8094 (m-40) cc_final: 0.7214 (m-40) REVERT: E 110 LYS cc_start: 0.8242 (tttt) cc_final: 0.8038 (tttt) REVERT: E 112 GLU cc_start: 0.7817 (mm-30) cc_final: 0.7510 (mm-30) REVERT: F 18 LYS cc_start: 0.8278 (mtmt) cc_final: 0.7938 (mtmt) REVERT: F 22 GLU cc_start: 0.7346 (mm-30) cc_final: 0.6500 (mm-30) REVERT: F 28 LEU cc_start: 0.7626 (tp) cc_final: 0.7197 (tp) REVERT: F 29 CYS cc_start: 0.7449 (m) cc_final: 0.6984 (p) REVERT: F 56 SER cc_start: 0.8031 (p) cc_final: 0.7801 (p) REVERT: F 80 ASP cc_start: 0.7763 (m-30) cc_final: 0.7420 (m-30) REVERT: F 104 LEU cc_start: 0.7992 (mt) cc_final: 0.7764 (mt) REVERT: F 105 LYS cc_start: 0.8115 (mmmt) cc_final: 0.7424 (mmmt) REVERT: F 107 ARG cc_start: 0.7495 (tpp-160) cc_final: 0.7239 (tpp-160) REVERT: G 23 ASN cc_start: 0.8456 (m-40) cc_final: 0.8241 (m110) REVERT: G 29 CYS cc_start: 0.7103 (m) cc_final: 0.6484 (t) REVERT: G 32 ILE cc_start: 0.6607 (mm) cc_final: 0.6279 (mm) REVERT: G 37 HIS cc_start: 0.6621 (m-70) cc_final: 0.6046 (m-70) REVERT: G 49 ARG cc_start: 0.5957 (ttp80) cc_final: 0.5737 (ttt90) REVERT: G 52 THR cc_start: 0.7486 (p) cc_final: 0.7212 (p) REVERT: G 53 GLU cc_start: 0.7100 (mp0) cc_final: 0.6640 (mp0) REVERT: G 77 LYS cc_start: 0.7780 (mmmm) cc_final: 0.7471 (mmmm) REVERT: G 80 ASP cc_start: 0.7586 (m-30) cc_final: 0.7331 (m-30) REVERT: G 104 LEU cc_start: 0.7971 (mt) cc_final: 0.7697 (mt) REVERT: G 108 ASN cc_start: 0.7670 (m-40) cc_final: 0.7295 (m-40) REVERT: G 113 HIS cc_start: 0.6970 (t-90) cc_final: 0.6447 (t-170) REVERT: H 13 LEU cc_start: 0.8123 (pp) cc_final: 0.7858 (pp) REVERT: H 18 LYS cc_start: 0.8329 (ttmt) cc_final: 0.8105 (ttmm) REVERT: H 23 ASN cc_start: 0.8459 (m-40) cc_final: 0.8189 (m-40) REVERT: H 29 CYS cc_start: 0.7575 (m) cc_final: 0.6306 (p) REVERT: H 50 GLU cc_start: 0.6886 (tt0) cc_final: 0.6105 (tt0) REVERT: H 54 GLU cc_start: 0.7788 (tt0) cc_final: 0.7440 (tt0) REVERT: H 74 GLU cc_start: 0.6808 (mt-10) cc_final: 0.6545 (mt-10) REVERT: H 87 ARG cc_start: 0.7608 (tmm-80) cc_final: 0.7022 (tpt-90) REVERT: H 88 ARG cc_start: 0.6545 (mtt-85) cc_final: 0.6162 (mtt-85) REVERT: H 107 ARG cc_start: 0.7256 (tpp-160) cc_final: 0.7025 (tpp-160) REVERT: H 108 ASN cc_start: 0.7475 (m-40) cc_final: 0.6940 (m-40) REVERT: H 110 LYS cc_start: 0.8017 (tttp) cc_final: 0.7791 (ttpt) REVERT: I 12 ASP cc_start: 0.6088 (p0) cc_final: 0.5851 (p0) REVERT: I 13 LEU cc_start: 0.7955 (pp) cc_final: 0.7724 (pp) REVERT: I 15 GLU cc_start: 0.7736 (mt-10) cc_final: 0.7529 (mt-10) REVERT: I 51 ASP cc_start: 0.7822 (m-30) cc_final: 0.7512 (m-30) REVERT: I 63 LYS cc_start: 0.7755 (mtmt) cc_final: 0.7501 (pttt) REVERT: I 108 ASN cc_start: 0.7414 (m-40) cc_final: 0.7167 (m-40) REVERT: J 29 CYS cc_start: 0.7420 (m) cc_final: 0.6897 (p) REVERT: J 38 PHE cc_start: 0.5782 (m-10) cc_final: 0.5464 (m-10) REVERT: J 42 ARG cc_start: 0.7821 (mmm-85) cc_final: 0.6875 (tpt90) REVERT: J 53 GLU cc_start: 0.7421 (mm-30) cc_final: 0.7180 (mm-30) REVERT: J 74 GLU cc_start: 0.7178 (mt-10) cc_final: 0.6823 (mt-10) REVERT: J 88 ARG cc_start: 0.6565 (mtt-85) cc_final: 0.6187 (mtt-85) REVERT: J 101 ASP cc_start: 0.6674 (t0) cc_final: 0.6427 (t0) REVERT: J 104 LEU cc_start: 0.7834 (mt) cc_final: 0.7619 (mt) REVERT: J 110 LYS cc_start: 0.7835 (tttp) cc_final: 0.7595 (ttpt) REVERT: K 18 LYS cc_start: 0.8185 (mtmt) cc_final: 0.7873 (mtmt) REVERT: K 23 ASN cc_start: 0.8395 (m-40) cc_final: 0.8045 (t0) REVERT: K 61 SER cc_start: 0.7669 (m) cc_final: 0.7233 (p) REVERT: K 87 ARG cc_start: 0.7958 (ttp80) cc_final: 0.7584 (ttp80) REVERT: K 107 ARG cc_start: 0.7974 (tpp-160) cc_final: 0.7554 (tpp-160) REVERT: L 67 LYS cc_start: 0.8254 (tttt) cc_final: 0.7570 (ttmt) REVERT: L 87 ARG cc_start: 0.7693 (tmt-80) cc_final: 0.7480 (tmt-80) REVERT: L 95 LEU cc_start: 0.7511 (tp) cc_final: 0.7128 (tp) REVERT: L 99 ILE cc_start: 0.7696 (pt) cc_final: 0.6743 (pt) REVERT: L 104 LEU cc_start: 0.7992 (mt) cc_final: 0.7710 (mt) REVERT: L 107 ARG cc_start: 0.8257 (tpp-160) cc_final: 0.8024 (tpp-160) REVERT: M 17 LYS cc_start: 0.8266 (mttp) cc_final: 0.7781 (mttp) REVERT: M 67 LYS cc_start: 0.8070 (tttt) cc_final: 0.7602 (ttpt) REVERT: M 71 TYR cc_start: 0.7461 (m-80) cc_final: 0.7128 (m-80) REVERT: M 99 ILE cc_start: 0.7788 (pt) cc_final: 0.7461 (pt) REVERT: M 104 LEU cc_start: 0.7979 (mt) cc_final: 0.7619 (mt) REVERT: N 12 ASP cc_start: 0.6693 (p0) cc_final: 0.6358 (p0) REVERT: N 13 LEU cc_start: 0.8194 (pp) cc_final: 0.7316 (pp) REVERT: N 17 LYS cc_start: 0.8352 (mttp) cc_final: 0.8143 (mttp) REVERT: N 29 CYS cc_start: 0.6908 (m) cc_final: 0.5863 (p) REVERT: N 41 LEU cc_start: 0.7507 (mp) cc_final: 0.7270 (mp) REVERT: N 42 ARG cc_start: 0.8057 (mmm-85) cc_final: 0.7410 (ttt90) REVERT: N 50 GLU cc_start: 0.6668 (tt0) cc_final: 0.6434 (tt0) REVERT: N 67 LYS cc_start: 0.7783 (tttt) cc_final: 0.7022 (ttmt) REVERT: N 80 ASP cc_start: 0.8202 (m-30) cc_final: 0.7959 (m-30) REVERT: N 84 GLU cc_start: 0.6708 (tp30) cc_final: 0.6356 (tp30) REVERT: N 88 ARG cc_start: 0.7267 (mtt-85) cc_final: 0.6665 (mtt-85) REVERT: N 107 ARG cc_start: 0.8128 (tpp-160) cc_final: 0.7852 (tpp-160) REVERT: O 17 LYS cc_start: 0.8209 (mptt) cc_final: 0.7874 (mptt) REVERT: O 48 SER cc_start: 0.6094 (t) cc_final: 0.5424 (t) REVERT: O 50 GLU cc_start: 0.6811 (tt0) cc_final: 0.6372 (tt0) REVERT: O 51 ASP cc_start: 0.7721 (m-30) cc_final: 0.7275 (m-30) REVERT: O 67 LYS cc_start: 0.7339 (tttt) cc_final: 0.6972 (mtpp) REVERT: O 84 GLU cc_start: 0.6938 (tp30) cc_final: 0.6660 (tp30) REVERT: P 15 GLU cc_start: 0.7383 (mt-10) cc_final: 0.7102 (mt-10) REVERT: P 35 GLU cc_start: 0.7451 (pm20) cc_final: 0.7081 (pm20) REVERT: P 42 ARG cc_start: 0.8277 (mmm-85) cc_final: 0.7982 (tpt-90) REVERT: P 50 GLU cc_start: 0.6690 (tt0) cc_final: 0.6462 (tt0) REVERT: P 54 GLU cc_start: 0.7843 (tt0) cc_final: 0.7011 (tt0) REVERT: P 61 SER cc_start: 0.8351 (p) cc_final: 0.7611 (t) REVERT: P 62 ARG cc_start: 0.7798 (ttt180) cc_final: 0.7483 (ttt180) REVERT: P 67 LYS cc_start: 0.7381 (tttt) cc_final: 0.6958 (tttm) REVERT: P 77 LYS cc_start: 0.7730 (tttt) cc_final: 0.7371 (ttmm) REVERT: P 83 VAL cc_start: 0.8018 (t) cc_final: 0.7698 (t) REVERT: P 107 ARG cc_start: 0.7865 (tpp-160) cc_final: 0.7604 (tpp-160) REVERT: P 108 ASN cc_start: 0.7848 (m-40) cc_final: 0.7508 (m-40) REVERT: Q 15 GLU cc_start: 0.7663 (mt-10) cc_final: 0.7459 (mt-10) REVERT: Q 36 ARG cc_start: 0.7302 (ptt90) cc_final: 0.7037 (ptt90) REVERT: Q 61 SER cc_start: 0.8466 (m) cc_final: 0.7128 (p) REVERT: Q 67 LYS cc_start: 0.7698 (tttt) cc_final: 0.7430 (ttmm) REVERT: Q 85 SER cc_start: 0.7936 (m) cc_final: 0.7558 (p) REVERT: Q 95 LEU cc_start: 0.7222 (tp) cc_final: 0.6860 (tp) REVERT: Q 106 LEU cc_start: 0.8066 (tp) cc_final: 0.7863 (tp) REVERT: Q 107 ARG cc_start: 0.7608 (tpp-160) cc_final: 0.6922 (tpp-160) REVERT: Q 111 LEU cc_start: 0.8211 (mt) cc_final: 0.7875 (mt) REVERT: R 17 LYS cc_start: 0.8434 (mttp) cc_final: 0.8110 (mmmt) REVERT: R 22 GLU cc_start: 0.7643 (tp30) cc_final: 0.7182 (tp30) REVERT: R 29 CYS cc_start: 0.6767 (m) cc_final: 0.5779 (t) REVERT: R 35 GLU cc_start: 0.7343 (mp0) cc_final: 0.7108 (mp0) REVERT: R 67 LYS cc_start: 0.7976 (tttt) cc_final: 0.7534 (ttmm) REVERT: R 68 LEU cc_start: 0.8134 (tp) cc_final: 0.7745 (tt) REVERT: R 105 LYS cc_start: 0.7957 (mmmt) cc_final: 0.7714 (mmmt) REVERT: R 107 ARG cc_start: 0.7677 (tpp-160) cc_final: 0.7063 (tpp-160) REVERT: S 18 LYS cc_start: 0.8328 (tttp) cc_final: 0.7997 (ttmm) REVERT: S 29 CYS cc_start: 0.7256 (p) cc_final: 0.6919 (p) REVERT: S 48 SER cc_start: 0.6637 (t) cc_final: 0.6315 (t) REVERT: S 49 ARG cc_start: 0.6028 (ttt-90) cc_final: 0.5756 (ttt-90) REVERT: S 108 ASN cc_start: 0.8031 (m-40) cc_final: 0.7632 (t0) REVERT: T 16 VAL cc_start: 0.8134 (m) cc_final: 0.7896 (p) REVERT: T 18 LYS cc_start: 0.8444 (tttm) cc_final: 0.8185 (ptmm) REVERT: T 36 ARG cc_start: 0.7368 (ptt90) cc_final: 0.6823 (ptt90) REVERT: T 42 ARG cc_start: 0.8322 (mmm-85) cc_final: 0.7917 (ttp80) REVERT: T 47 LEU cc_start: 0.6429 (mm) cc_final: 0.6024 (mt) REVERT: T 53 GLU cc_start: 0.7043 (mp0) cc_final: 0.6663 (mp0) REVERT: T 61 SER cc_start: 0.8398 (m) cc_final: 0.7832 (t) REVERT: T 77 LYS cc_start: 0.8274 (mtpp) cc_final: 0.7855 (mtpp) REVERT: T 80 ASP cc_start: 0.8703 (m-30) cc_final: 0.8349 (m-30) REVERT: T 107 ARG cc_start: 0.7750 (tpp-160) cc_final: 0.6857 (tpp-160) REVERT: T 110 LYS cc_start: 0.8693 (tttp) cc_final: 0.8040 (ttpt) REVERT: T 112 GLU cc_start: 0.8006 (mm-30) cc_final: 0.7756 (mm-30) REVERT: U 17 LYS cc_start: 0.8444 (mttp) cc_final: 0.8224 (mttt) REVERT: U 25 ARG cc_start: 0.7446 (tpp80) cc_final: 0.6624 (tmm-80) REVERT: U 42 ARG cc_start: 0.7994 (mmm-85) cc_final: 0.7228 (ttt90) REVERT: U 79 LEU cc_start: 0.7803 (mt) cc_final: 0.7430 (mt) REVERT: U 102 GLU cc_start: 0.7245 (tp30) cc_final: 0.6279 (tp30) REVERT: U 105 LYS cc_start: 0.8123 (mmmt) cc_final: 0.7547 (mmmt) REVERT: U 107 ARG cc_start: 0.7937 (tpp-160) cc_final: 0.7515 (tpp-160) REVERT: U 108 ASN cc_start: 0.8230 (m-40) cc_final: 0.7915 (t0) REVERT: U 110 LYS cc_start: 0.8553 (ttmt) cc_final: 0.8215 (ttmt) REVERT: V 25 ARG cc_start: 0.7515 (tpt-90) cc_final: 0.7248 (tpt-90) REVERT: V 42 ARG cc_start: 0.8128 (mmm-85) cc_final: 0.7524 (ttt90) REVERT: V 77 LYS cc_start: 0.7979 (mtmm) cc_final: 0.7737 (mtpp) REVERT: V 107 ARG cc_start: 0.7743 (tpp-160) cc_final: 0.6817 (tpp-160) REVERT: V 108 ASN cc_start: 0.7620 (t0) cc_final: 0.7412 (t0) REVERT: V 111 LEU cc_start: 0.8441 (mm) cc_final: 0.8163 (mm) outliers start: 1 outliers final: 0 residues processed: 1634 average time/residue: 0.5307 time to fit residues: 1322.3654 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 : 4.365 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 150 optimal weight: 4.9990 chunk 27 optimal weight: 10.0000 chunk 349 optimal weight: 1.9990 chunk 257 optimal weight: 3.9990 chunk 129 optimal weight: 3.9990 chunk 135 optimal weight: 0.0070 chunk 151 optimal weight: 0.8980 chunk 128 optimal weight: 20.0000 chunk 329 optimal weight: 0.0050 chunk 93 optimal weight: 2.9990 chunk 206 optimal weight: 6.9990 overall best weight: 1.1816 ------------------------------------------------------------------------------- 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** D 73 GLN ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 23 ASN ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 37 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** ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 37 HIS ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** 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 37 HIS ** O 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 73 GLN ** P 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 73 GLN ** Q 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** 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 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 = 0.4218 r_free = 0.4218 target = 0.177172 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3772 r_free = 0.3772 target = 0.144602 restraints weight = 67982.150| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3839 r_free = 0.3839 target = 0.149471 restraints weight = 37999.315| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3885 r_free = 0.3885 target = 0.152794 restraints weight = 24329.429| |-----------------------------------------------------------------------------| r_work (final): 0.3873 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6441 moved from start: 0.4201 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 34826 Z= 0.141 Angle : 0.714 10.849 46662 Z= 0.376 Chirality : 0.044 0.194 5478 Planarity : 0.004 0.092 5962 Dihedral : 7.349 89.876 4642 Min Nonbonded Distance : 2.460 Molprobity Statistics. All-atom Clashscore : 14.23 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.42 % Favored : 92.58 % Rotamer: Outliers : 0.20 % Allowed : 3.75 % Favored : 96.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.63 (0.14), residues: 4136 helix: 0.17 (0.10), residues: 3014 sheet: None (None), residues: 0 loop : -1.84 (0.20), residues: 1122 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.001 TRP n 54 HIS 0.008 0.001 HIS L 37 PHE 0.028 0.003 PHE G 94 TYR 0.017 0.002 TYR S 27 ARG 0.007 0.001 ARG C 88 Details of bonding type rmsd hydrogen bonds : bond 0.04334 ( 1826) hydrogen bonds : angle 5.29203 ( 5478) SS BOND : bond 0.00193 ( 22) SS BOND : angle 0.55397 ( 44) covalent geometry : bond 0.00285 (34804) covalent geometry : angle 0.71375 (46618) *********************** 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 1635 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 1627 time to evaluate : 4.393 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 59 GLU cc_start: 0.7232 (mp0) cc_final: 0.6927 (mp0) REVERT: b 75 GLU cc_start: 0.7089 (mp0) cc_final: 0.6622 (mp0) REVERT: b 79 LEU cc_start: 0.6986 (mt) cc_final: 0.6781 (mt) REVERT: b 85 GLU cc_start: 0.6202 (mm-30) cc_final: 0.5967 (mm-30) REVERT: b 94 LYS cc_start: 0.8332 (mmtt) cc_final: 0.8116 (mmtt) REVERT: b 113 MET cc_start: 0.6560 (mmm) cc_final: 0.5756 (mmm) REVERT: c 45 LEU cc_start: 0.8747 (mt) cc_final: 0.8527 (mt) REVERT: c 75 GLU cc_start: 0.6668 (mp0) cc_final: 0.6420 (mp0) REVERT: c 79 LEU cc_start: 0.7178 (mt) cc_final: 0.6918 (mt) REVERT: c 94 LYS cc_start: 0.7996 (mmtt) cc_final: 0.7720 (mmtt) REVERT: c 96 MET cc_start: 0.7495 (mtp) cc_final: 0.7218 (mtp) REVERT: d 94 LYS cc_start: 0.8250 (mmtt) cc_final: 0.7999 (mmtt) REVERT: e 96 MET cc_start: 0.6960 (mtm) cc_final: 0.6694 (mtm) REVERT: e 113 MET cc_start: 0.6742 (mmm) cc_final: 0.6222 (mmm) REVERT: f 96 MET cc_start: 0.7389 (mtm) cc_final: 0.6945 (mtm) REVERT: f 98 GLU cc_start: 0.8056 (mt-10) cc_final: 0.7839 (mt-10) REVERT: f 113 MET cc_start: 0.6678 (mmm) cc_final: 0.6063 (mmm) REVERT: g 33 LEU cc_start: 0.7143 (mt) cc_final: 0.6900 (mt) REVERT: g 54 TRP cc_start: 0.7638 (p-90) cc_final: 0.7291 (p-90) REVERT: g 96 MET cc_start: 0.7017 (mtp) cc_final: 0.6798 (mtp) REVERT: h 35 GLU cc_start: 0.7609 (tp30) cc_final: 0.7201 (tp30) REVERT: h 72 LEU cc_start: 0.7169 (tp) cc_final: 0.6932 (tp) REVERT: i 35 GLU cc_start: 0.7317 (tp30) cc_final: 0.7064 (tp30) REVERT: i 44 LEU cc_start: 0.8192 (tp) cc_final: 0.7951 (tp) REVERT: i 81 VAL cc_start: 0.8578 (p) cc_final: 0.8369 (p) REVERT: i 92 LEU cc_start: 0.8503 (tp) cc_final: 0.8189 (tp) REVERT: i 96 MET cc_start: 0.7252 (mtm) cc_final: 0.7044 (mtm) REVERT: i 105 GLU cc_start: 0.8202 (mt-10) cc_final: 0.7970 (pt0) REVERT: i 110 LEU cc_start: 0.8452 (mt) cc_final: 0.8113 (mt) REVERT: j 40 ARG cc_start: 0.7952 (tpp80) cc_final: 0.7360 (tpp80) REVERT: j 75 GLU cc_start: 0.6600 (mp0) cc_final: 0.6234 (mp0) REVERT: j 92 LEU cc_start: 0.7812 (tp) cc_final: 0.7399 (tp) REVERT: k 40 ARG cc_start: 0.8015 (tpp80) cc_final: 0.7728 (tpp80) REVERT: k 57 LEU cc_start: 0.7551 (tp) cc_final: 0.7342 (tp) REVERT: k 109 PHE cc_start: 0.6973 (t80) cc_final: 0.5739 (t80) REVERT: l 37 LEU cc_start: 0.8218 (mt) cc_final: 0.8005 (mt) REVERT: l 40 ARG cc_start: 0.7947 (tpp80) cc_final: 0.7331 (tpp80) REVERT: m 75 GLU cc_start: 0.7214 (mp0) cc_final: 0.6544 (mp0) REVERT: m 79 LEU cc_start: 0.7636 (mt) cc_final: 0.7299 (mt) REVERT: n 35 GLU cc_start: 0.6865 (tp30) cc_final: 0.6525 (tp30) REVERT: o 79 LEU cc_start: 0.7346 (mt) cc_final: 0.6988 (mt) REVERT: o 94 LYS cc_start: 0.7809 (mmtt) cc_final: 0.7559 (mmtt) REVERT: p 113 MET cc_start: 0.8286 (tpt) cc_final: 0.7629 (tpt) REVERT: q 94 LYS cc_start: 0.7835 (mmtt) cc_final: 0.7318 (mmtt) REVERT: r 74 LEU cc_start: 0.7821 (mt) cc_final: 0.7596 (mt) REVERT: r 94 LYS cc_start: 0.7698 (mmtt) cc_final: 0.7466 (mmtt) REVERT: r 113 MET cc_start: 0.6745 (mmm) cc_final: 0.6359 (mmm) REVERT: s 74 LEU cc_start: 0.7905 (mt) cc_final: 0.7654 (mt) REVERT: s 93 LEU cc_start: 0.8288 (mp) cc_final: 0.7849 (mp) REVERT: s 94 LYS cc_start: 0.8225 (mmtt) cc_final: 0.7818 (mmtt) REVERT: s 96 MET cc_start: 0.7822 (mtp) cc_final: 0.7344 (mtm) REVERT: s 113 MET cc_start: 0.7316 (mmm) cc_final: 0.6782 (mmm) REVERT: t 72 LEU cc_start: 0.7453 (tp) cc_final: 0.7120 (tp) REVERT: t 94 LYS cc_start: 0.8238 (mmtt) cc_final: 0.8008 (mmtm) REVERT: u 39 ARG cc_start: 0.7853 (mtt-85) cc_final: 0.7513 (mtt-85) REVERT: u 74 LEU cc_start: 0.7968 (mt) cc_final: 0.7685 (mt) REVERT: u 96 MET cc_start: 0.7722 (mtp) cc_final: 0.7310 (mtp) REVERT: u 113 MET cc_start: 0.6922 (mmm) cc_final: 0.6011 (mmm) REVERT: v 54 TRP cc_start: 0.8046 (p-90) cc_final: 0.7714 (p-90) REVERT: v 74 LEU cc_start: 0.7727 (mt) cc_final: 0.7500 (mt) REVERT: v 79 LEU cc_start: 0.6730 (mt) cc_final: 0.6386 (mt) REVERT: v 113 MET cc_start: 0.6990 (mmm) cc_final: 0.6471 (mmm) REVERT: A 13 LEU cc_start: 0.7828 (pp) cc_final: 0.7531 (mp) REVERT: A 15 GLU cc_start: 0.7679 (mt-10) cc_final: 0.7376 (mt-10) REVERT: A 18 LYS cc_start: 0.8377 (ttmm) cc_final: 0.8065 (ttmm) REVERT: A 41 LEU cc_start: 0.7438 (mp) cc_final: 0.6793 (mp) REVERT: A 67 LYS cc_start: 0.7648 (tttt) cc_final: 0.7256 (ttmt) REVERT: A 74 GLU cc_start: 0.7543 (mt-10) cc_final: 0.7098 (mt-10) REVERT: A 77 LYS cc_start: 0.7432 (tppp) cc_final: 0.7162 (tppp) REVERT: A 80 ASP cc_start: 0.7550 (m-30) cc_final: 0.7322 (m-30) REVERT: A 102 GLU cc_start: 0.5815 (tp30) cc_final: 0.5548 (tp30) REVERT: A 108 ASN cc_start: 0.8086 (m-40) cc_final: 0.7650 (m-40) REVERT: B 12 ASP cc_start: 0.7929 (p0) cc_final: 0.7536 (p0) REVERT: B 15 GLU cc_start: 0.7447 (mt-10) cc_final: 0.7116 (mt-10) REVERT: B 24 LEU cc_start: 0.8466 (tp) cc_final: 0.8260 (mm) REVERT: B 29 CYS cc_start: 0.8152 (m) cc_final: 0.7095 (p) REVERT: B 37 HIS cc_start: 0.7299 (m170) cc_final: 0.7053 (m170) REVERT: B 42 ARG cc_start: 0.7562 (mtp-110) cc_final: 0.6592 (mmt180) REVERT: B 51 ASP cc_start: 0.8252 (m-30) cc_final: 0.7569 (m-30) REVERT: B 84 GLU cc_start: 0.6819 (tp30) cc_final: 0.6400 (tp30) REVERT: B 87 ARG cc_start: 0.7634 (ttp80) cc_final: 0.7292 (ttp80) REVERT: B 88 ARG cc_start: 0.6904 (mtt-85) cc_final: 0.6214 (mtt-85) REVERT: B 108 ASN cc_start: 0.8107 (m-40) cc_final: 0.7683 (m-40) REVERT: C 26 VAL cc_start: 0.8452 (t) cc_final: 0.8206 (p) REVERT: C 29 CYS cc_start: 0.8032 (m) cc_final: 0.6984 (p) REVERT: C 35 GLU cc_start: 0.6993 (mp0) cc_final: 0.6720 (mp0) REVERT: C 36 ARG cc_start: 0.7565 (mpt180) cc_final: 0.7281 (mpt180) REVERT: C 51 ASP cc_start: 0.7790 (m-30) cc_final: 0.7585 (m-30) REVERT: C 53 GLU cc_start: 0.7363 (mp0) cc_final: 0.6476 (mp0) REVERT: C 67 LYS cc_start: 0.7607 (tttt) cc_final: 0.7264 (ttmt) REVERT: C 104 LEU cc_start: 0.7975 (mt) cc_final: 0.7706 (mt) REVERT: C 106 LEU cc_start: 0.8526 (tp) cc_final: 0.8323 (tp) REVERT: C 108 ASN cc_start: 0.7957 (m-40) cc_final: 0.7365 (m-40) REVERT: C 110 LYS cc_start: 0.8099 (ttmm) cc_final: 0.7660 (ttpt) REVERT: D 23 ASN cc_start: 0.8119 (m-40) cc_final: 0.7894 (m-40) REVERT: D 35 GLU cc_start: 0.6829 (mp0) cc_final: 0.6559 (mp0) REVERT: D 67 LYS cc_start: 0.7681 (tppp) cc_final: 0.7389 (tppp) REVERT: D 77 LYS cc_start: 0.6957 (mmmm) cc_final: 0.6548 (mmmm) REVERT: D 79 LEU cc_start: 0.7330 (mt) cc_final: 0.7118 (mt) REVERT: D 80 ASP cc_start: 0.7828 (m-30) cc_final: 0.7535 (m-30) REVERT: D 87 ARG cc_start: 0.7835 (ttp80) cc_final: 0.7556 (ttp80) REVERT: D 89 GLU cc_start: 0.6814 (mp0) cc_final: 0.6551 (mp0) REVERT: D 105 LYS cc_start: 0.7280 (mmmt) cc_final: 0.6826 (mmmt) REVERT: D 108 ASN cc_start: 0.7861 (m-40) cc_final: 0.7478 (m-40) REVERT: E 15 GLU cc_start: 0.7637 (mt-10) cc_final: 0.7287 (mt-10) REVERT: E 22 GLU cc_start: 0.7447 (tp30) cc_final: 0.6590 (tp30) REVERT: E 23 ASN cc_start: 0.8075 (m-40) cc_final: 0.7783 (m-40) REVERT: E 28 LEU cc_start: 0.7681 (OUTLIER) cc_final: 0.7094 (tp) REVERT: E 29 CYS cc_start: 0.8119 (m) cc_final: 0.6929 (p) REVERT: E 35 GLU cc_start: 0.7390 (pm20) cc_final: 0.7084 (pm20) REVERT: E 80 ASP cc_start: 0.7833 (m-30) cc_final: 0.7515 (m-30) REVERT: E 105 LYS cc_start: 0.7382 (mmmt) cc_final: 0.6562 (mmmt) REVERT: E 108 ASN cc_start: 0.8024 (m-40) cc_final: 0.7111 (m-40) REVERT: E 112 GLU cc_start: 0.7799 (mm-30) cc_final: 0.7590 (mm-30) REVERT: F 15 GLU cc_start: 0.7480 (mt-10) cc_final: 0.7231 (mt-10) REVERT: F 18 LYS cc_start: 0.8324 (mtmt) cc_final: 0.7938 (mtmt) REVERT: F 22 GLU cc_start: 0.7319 (mm-30) cc_final: 0.6463 (mm-30) REVERT: F 28 LEU cc_start: 0.7606 (tp) cc_final: 0.7307 (tp) REVERT: F 29 CYS cc_start: 0.7499 (m) cc_final: 0.6937 (p) REVERT: F 38 PHE cc_start: 0.6660 (m-80) cc_final: 0.6098 (m-80) REVERT: F 56 SER cc_start: 0.7982 (p) cc_final: 0.7767 (p) REVERT: F 62 ARG cc_start: 0.7653 (ttt90) cc_final: 0.6922 (ttm170) REVERT: F 80 ASP cc_start: 0.7646 (m-30) cc_final: 0.7298 (m-30) REVERT: F 84 GLU cc_start: 0.7221 (tp30) cc_final: 0.6935 (tp30) REVERT: F 105 LYS cc_start: 0.8171 (mmmt) cc_final: 0.7471 (mmmt) REVERT: G 22 GLU cc_start: 0.7734 (tp30) cc_final: 0.6845 (tp30) REVERT: G 23 ASN cc_start: 0.8462 (m-40) cc_final: 0.8190 (m110) REVERT: G 32 ILE cc_start: 0.6545 (mm) cc_final: 0.6136 (mm) REVERT: G 37 HIS cc_start: 0.6874 (m-70) cc_final: 0.6289 (m170) REVERT: G 52 THR cc_start: 0.7777 (p) cc_final: 0.7543 (p) REVERT: G 108 ASN cc_start: 0.7710 (m-40) cc_final: 0.7288 (m-40) REVERT: H 18 LYS cc_start: 0.8474 (ttmt) cc_final: 0.8269 (ttmm) REVERT: H 29 CYS cc_start: 0.7534 (m) cc_final: 0.6769 (p) REVERT: H 74 GLU cc_start: 0.6773 (mt-10) cc_final: 0.6573 (mt-10) REVERT: H 107 ARG cc_start: 0.7267 (tpp-160) cc_final: 0.7034 (tpp-160) REVERT: H 108 ASN cc_start: 0.7571 (m-40) cc_final: 0.7006 (m-40) REVERT: I 12 ASP cc_start: 0.6350 (p0) cc_final: 0.6028 (p0) REVERT: I 13 LEU cc_start: 0.7944 (pp) cc_final: 0.7701 (pp) REVERT: I 42 ARG cc_start: 0.6576 (tmt-80) cc_final: 0.5613 (tpt90) REVERT: I 106 LEU cc_start: 0.8350 (tp) cc_final: 0.8069 (tp) REVERT: I 107 ARG cc_start: 0.7472 (tpp-160) cc_final: 0.7198 (tpp-160) REVERT: J 12 ASP cc_start: 0.7016 (p0) cc_final: 0.6757 (p0) REVERT: J 17 LYS cc_start: 0.8349 (mttm) cc_final: 0.7995 (mttm) REVERT: J 29 CYS cc_start: 0.7342 (m) cc_final: 0.6795 (p) REVERT: J 35 GLU cc_start: 0.7015 (mp0) cc_final: 0.6449 (mp0) REVERT: J 53 GLU cc_start: 0.7323 (mm-30) cc_final: 0.7067 (mm-30) REVERT: J 58 ARG cc_start: 0.6537 (ptp-110) cc_final: 0.5812 (ptp-110) REVERT: J 74 GLU cc_start: 0.7298 (mt-10) cc_final: 0.6846 (mt-10) REVERT: J 87 ARG cc_start: 0.7496 (ttp80) cc_final: 0.7185 (tmm-80) REVERT: J 104 LEU cc_start: 0.8011 (mt) cc_final: 0.7591 (mt) REVERT: J 107 ARG cc_start: 0.7964 (tpp-160) cc_final: 0.7476 (tpp-160) REVERT: J 108 ASN cc_start: 0.7613 (m-40) cc_final: 0.7241 (m-40) REVERT: J 110 LYS cc_start: 0.7868 (tttp) cc_final: 0.7486 (ttpt) REVERT: K 18 LYS cc_start: 0.8212 (mtmt) cc_final: 0.7884 (mtmt) REVERT: K 22 GLU cc_start: 0.8039 (tp30) cc_final: 0.7811 (tp30) REVERT: K 23 ASN cc_start: 0.8375 (m-40) cc_final: 0.8020 (t0) REVERT: K 32 ILE cc_start: 0.7287 (mt) cc_final: 0.6985 (tt) REVERT: K 87 ARG cc_start: 0.7869 (ttp80) cc_final: 0.7439 (ttp80) REVERT: K 95 LEU cc_start: 0.6848 (tp) cc_final: 0.6605 (tp) REVERT: K 104 LEU cc_start: 0.7802 (mt) cc_final: 0.7504 (mt) REVERT: L 13 LEU cc_start: 0.8908 (mp) cc_final: 0.8050 (mp) REVERT: L 17 LYS cc_start: 0.8135 (mttp) cc_final: 0.7736 (mttp) REVERT: L 18 LYS cc_start: 0.8437 (mtpt) cc_final: 0.8166 (ttpt) REVERT: L 42 ARG cc_start: 0.7771 (ttp80) cc_final: 0.7372 (ttp80) REVERT: L 67 LYS cc_start: 0.8247 (tttt) cc_final: 0.7495 (ttmt) REVERT: L 84 GLU cc_start: 0.7116 (tp30) cc_final: 0.6695 (tp30) REVERT: L 87 ARG cc_start: 0.7673 (tmt-80) cc_final: 0.7274 (ttp80) REVERT: L 99 ILE cc_start: 0.7644 (pt) cc_final: 0.7262 (mt) REVERT: L 101 ASP cc_start: 0.7560 (t0) cc_final: 0.6948 (m-30) REVERT: L 102 GLU cc_start: 0.7088 (mp0) cc_final: 0.6731 (mp0) REVERT: L 104 LEU cc_start: 0.7984 (mt) cc_final: 0.7668 (mt) REVERT: L 107 ARG cc_start: 0.8279 (tpp-160) cc_final: 0.8057 (tpp-160) REVERT: M 17 LYS cc_start: 0.8446 (mttp) cc_final: 0.7833 (mttp) REVERT: M 67 LYS cc_start: 0.8218 (tttt) cc_final: 0.7671 (ttmt) REVERT: M 88 ARG cc_start: 0.7302 (ttm-80) cc_final: 0.6845 (ttm-80) REVERT: M 101 ASP cc_start: 0.7043 (m-30) cc_final: 0.6673 (m-30) REVERT: M 104 LEU cc_start: 0.7994 (mt) cc_final: 0.7773 (mt) REVERT: N 12 ASP cc_start: 0.6616 (p0) cc_final: 0.6349 (p0) REVERT: N 13 LEU cc_start: 0.8323 (pp) cc_final: 0.7225 (pp) REVERT: N 17 LYS cc_start: 0.8401 (mttp) cc_final: 0.8186 (mttp) REVERT: N 29 CYS cc_start: 0.6970 (m) cc_final: 0.5744 (p) REVERT: N 50 GLU cc_start: 0.6712 (tt0) cc_final: 0.6339 (tt0) REVERT: N 53 GLU cc_start: 0.7223 (mm-30) cc_final: 0.6978 (mm-30) REVERT: N 61 SER cc_start: 0.8087 (t) cc_final: 0.7430 (t) REVERT: N 67 LYS cc_start: 0.7977 (tttt) cc_final: 0.7181 (ttmt) REVERT: N 80 ASP cc_start: 0.8359 (m-30) cc_final: 0.8148 (m-30) REVERT: N 88 ARG cc_start: 0.7142 (mtt-85) cc_final: 0.6812 (mtt-85) REVERT: N 107 ARG cc_start: 0.8064 (tpp-160) cc_final: 0.7849 (tpp-160) REVERT: O 17 LYS cc_start: 0.8254 (mptt) cc_final: 0.7938 (mptt) REVERT: O 67 LYS cc_start: 0.7466 (tttt) cc_final: 0.6934 (mtpp) REVERT: O 107 ARG cc_start: 0.7449 (mmp-170) cc_final: 0.7098 (mmp-170) REVERT: P 15 GLU cc_start: 0.7548 (mt-10) cc_final: 0.7199 (mt-10) REVERT: P 48 SER cc_start: 0.6313 (t) cc_final: 0.5984 (t) REVERT: P 54 GLU cc_start: 0.7561 (tt0) cc_final: 0.6898 (tt0) REVERT: P 61 SER cc_start: 0.8422 (p) cc_final: 0.8041 (t) REVERT: P 62 ARG cc_start: 0.7932 (ttt180) cc_final: 0.7729 (ttt180) REVERT: P 70 ASP cc_start: 0.7083 (t0) cc_final: 0.6025 (t0) REVERT: P 74 GLU cc_start: 0.6551 (mt-10) cc_final: 0.6322 (mt-10) REVERT: P 77 LYS cc_start: 0.7708 (tttt) cc_final: 0.7379 (ttmm) REVERT: P 95 LEU cc_start: 0.7715 (tp) cc_final: 0.7150 (tp) REVERT: P 107 ARG cc_start: 0.7830 (tpp-160) cc_final: 0.7569 (tpp-160) REVERT: P 108 ASN cc_start: 0.7791 (m-40) cc_final: 0.7503 (m-40) REVERT: Q 15 GLU cc_start: 0.7716 (mt-10) cc_final: 0.7474 (mt-10) REVERT: Q 24 LEU cc_start: 0.8101 (tp) cc_final: 0.7820 (tp) REVERT: Q 67 LYS cc_start: 0.7794 (tttt) cc_final: 0.7437 (ttmm) REVERT: Q 82 LEU cc_start: 0.7300 (mm) cc_final: 0.7031 (mm) REVERT: Q 99 ILE cc_start: 0.7641 (pt) cc_final: 0.7421 (pt) REVERT: Q 102 GLU cc_start: 0.7801 (mm-30) cc_final: 0.7363 (mm-30) REVERT: Q 107 ARG cc_start: 0.7738 (tpp-160) cc_final: 0.7018 (tpp-160) REVERT: Q 111 LEU cc_start: 0.8098 (mt) cc_final: 0.7818 (mm) REVERT: R 17 LYS cc_start: 0.8500 (mttp) cc_final: 0.8208 (mmmt) REVERT: R 22 GLU cc_start: 0.7585 (tp30) cc_final: 0.7100 (tp30) REVERT: R 24 LEU cc_start: 0.8296 (tp) cc_final: 0.8002 (tp) REVERT: R 36 ARG cc_start: 0.7740 (ptt180) cc_final: 0.7130 (ptt180) REVERT: R 42 ARG cc_start: 0.7928 (ttt-90) cc_final: 0.7684 (ttt90) REVERT: R 49 ARG cc_start: 0.6389 (ttt-90) cc_final: 0.6174 (ttt-90) REVERT: R 67 LYS cc_start: 0.8122 (tttt) cc_final: 0.7710 (ttmm) REVERT: R 69 LEU cc_start: 0.8062 (mt) cc_final: 0.7765 (mp) REVERT: R 74 GLU cc_start: 0.6879 (tp30) cc_final: 0.6343 (tp30) REVERT: R 105 LYS cc_start: 0.7923 (mmmt) cc_final: 0.7700 (mmmt) REVERT: R 107 ARG cc_start: 0.7646 (tpp-160) cc_final: 0.7186 (tpp-160) REVERT: S 18 LYS cc_start: 0.8303 (tttp) cc_final: 0.8047 (ttmm) REVERT: S 29 CYS cc_start: 0.6960 (p) cc_final: 0.6647 (p) REVERT: S 38 PHE cc_start: 0.6900 (m-10) cc_final: 0.6635 (m-10) REVERT: S 48 SER cc_start: 0.7051 (t) cc_final: 0.6762 (t) REVERT: S 105 LYS cc_start: 0.8252 (mmmt) cc_final: 0.8045 (mmmt) REVERT: S 108 ASN cc_start: 0.8057 (m-40) cc_final: 0.7461 (t0) REVERT: T 16 VAL cc_start: 0.8347 (m) cc_final: 0.8080 (p) REVERT: T 22 GLU cc_start: 0.7638 (tp30) cc_final: 0.7326 (tp30) REVERT: T 36 ARG cc_start: 0.7053 (ptt90) cc_final: 0.6287 (ptt90) REVERT: T 47 LEU cc_start: 0.6334 (mm) cc_final: 0.5818 (mt) REVERT: T 105 LYS cc_start: 0.8213 (tptt) cc_final: 0.7955 (tptt) REVERT: T 107 ARG cc_start: 0.7729 (tpp-160) cc_final: 0.6820 (tpp-160) REVERT: T 110 LYS cc_start: 0.8748 (tttp) cc_final: 0.7968 (ttpt) REVERT: T 112 GLU cc_start: 0.8039 (mm-30) cc_final: 0.7701 (mm-30) REVERT: U 25 ARG cc_start: 0.7422 (tpp80) cc_final: 0.6470 (tmm-80) REVERT: U 27 TYR cc_start: 0.7496 (t80) cc_final: 0.7154 (t80) REVERT: U 48 SER cc_start: 0.7111 (t) cc_final: 0.6757 (p) REVERT: U 102 GLU cc_start: 0.7305 (tp30) cc_final: 0.6460 (tp30) REVERT: U 105 LYS cc_start: 0.8247 (mmmt) cc_final: 0.7652 (mmmt) REVERT: U 107 ARG cc_start: 0.7925 (tpp-160) cc_final: 0.7237 (tpp-160) REVERT: U 108 ASN cc_start: 0.8134 (m-40) cc_final: 0.7826 (t0) REVERT: U 110 LYS cc_start: 0.8611 (ttmt) cc_final: 0.8142 (ttmt) REVERT: V 27 TYR cc_start: 0.7612 (t80) cc_final: 0.7312 (t80) REVERT: V 28 LEU cc_start: 0.8196 (OUTLIER) cc_final: 0.7825 (tp) REVERT: V 77 LYS cc_start: 0.8253 (mtmm) cc_final: 0.7787 (mtpp) REVERT: V 105 LYS cc_start: 0.8378 (mmmt) cc_final: 0.8133 (mmmt) REVERT: V 107 ARG cc_start: 0.7959 (tpp-160) cc_final: 0.7193 (tpp-160) REVERT: V 110 LYS cc_start: 0.8665 (ptmt) cc_final: 0.8013 (ptmt) REVERT: V 111 LEU cc_start: 0.8564 (mm) cc_final: 0.8259 (mm) outliers start: 8 outliers final: 4 residues processed: 1634 average time/residue: 0.5895 time to fit residues: 1478.3484 Evaluate side-chains 1589 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 1583 time to evaluate : 5.595 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 293 optimal weight: 9.9990 chunk 41 optimal weight: 8.9990 chunk 25 optimal weight: 0.8980 chunk 322 optimal weight: 4.9990 chunk 392 optimal weight: 0.0070 chunk 367 optimal weight: 5.9990 chunk 130 optimal weight: 7.9990 chunk 331 optimal weight: 0.3980 chunk 223 optimal weight: 3.9990 chunk 97 optimal weight: 8.9990 chunk 254 optimal weight: 1.9990 overall best weight: 1.4602 ------------------------------------------------------------------------------- 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** D 73 GLN ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** F 23 ASN ** F 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 37 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 23 ASN ** 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 23 ASN ** L 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 37 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 73 GLN P 37 HIS ** P 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 37 HIS ** 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** ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4209 r_free = 0.4209 target = 0.176628 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3760 r_free = 0.3760 target = 0.143863 restraints weight = 67373.783| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3829 r_free = 0.3829 target = 0.148786 restraints weight = 37805.930| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3876 r_free = 0.3876 target = 0.152183 restraints weight = 24206.721| |-----------------------------------------------------------------------------| r_work (final): 0.3862 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6455 moved from start: 0.4771 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 34826 Z= 0.151 Angle : 0.708 9.953 46662 Z= 0.375 Chirality : 0.045 0.200 5478 Planarity : 0.004 0.055 5962 Dihedral : 7.112 86.631 4642 Min Nonbonded Distance : 2.459 Molprobity Statistics. All-atom Clashscore : 13.29 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.52 % Favored : 92.48 % Rotamer: Outliers : 0.03 % Allowed : 3.93 % Favored : 96.04 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.50 (0.14), residues: 4136 helix: 0.35 (0.10), residues: 3014 sheet: None (None), residues: 0 loop : -2.06 (0.19), residues: 1122 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.002 TRP n 54 HIS 0.008 0.001 HIS R 37 PHE 0.031 0.003 PHE G 94 TYR 0.016 0.002 TYR K 27 ARG 0.008 0.001 ARG E 49 Details of bonding type rmsd hydrogen bonds : bond 0.04204 ( 1826) hydrogen bonds : angle 5.09289 ( 5478) SS BOND : bond 0.00330 ( 22) SS BOND : angle 0.55863 ( 44) covalent geometry : bond 0.00298 (34804) covalent geometry : angle 0.70810 (46618) *********************** 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 1630 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1629 time to evaluate : 4.110 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: b 75 GLU cc_start: 0.7028 (mp0) cc_final: 0.6667 (mp0) REVERT: b 79 LEU cc_start: 0.7055 (mt) cc_final: 0.6804 (mt) REVERT: b 85 GLU cc_start: 0.6325 (mm-30) cc_final: 0.6093 (mm-30) REVERT: b 93 LEU cc_start: 0.8020 (mp) cc_final: 0.7799 (mp) REVERT: c 45 LEU cc_start: 0.8734 (mt) cc_final: 0.8492 (mt) REVERT: c 75 GLU cc_start: 0.6758 (mp0) cc_final: 0.6423 (mp0) REVERT: c 79 LEU cc_start: 0.7213 (mt) cc_final: 0.6951 (mt) REVERT: c 96 MET cc_start: 0.7577 (mtp) cc_final: 0.7249 (mtp) REVERT: d 94 LYS cc_start: 0.8372 (mmtt) cc_final: 0.8034 (mmtt) REVERT: d 96 MET cc_start: 0.7588 (mtp) cc_final: 0.7331 (mtp) REVERT: e 90 LEU cc_start: 0.7844 (tp) cc_final: 0.7626 (tp) REVERT: e 94 LYS cc_start: 0.8023 (mmtt) cc_final: 0.7475 (mmtt) REVERT: e 113 MET cc_start: 0.6858 (mmm) cc_final: 0.6376 (mmm) REVERT: f 82 LEU cc_start: 0.8392 (mt) cc_final: 0.8159 (mt) REVERT: f 96 MET cc_start: 0.7552 (mtm) cc_final: 0.7170 (mtm) REVERT: f 113 MET cc_start: 0.6791 (mmm) cc_final: 0.6229 (mmm) REVERT: g 33 LEU cc_start: 0.7229 (mt) cc_final: 0.7019 (mt) REVERT: g 35 GLU cc_start: 0.7416 (tp30) cc_final: 0.7081 (tp30) REVERT: g 54 TRP cc_start: 0.7671 (p-90) cc_final: 0.7348 (p-90) REVERT: g 105 GLU cc_start: 0.8289 (mt-10) cc_final: 0.8002 (mt-10) REVERT: h 35 GLU cc_start: 0.7706 (tp30) cc_final: 0.7250 (tp30) REVERT: i 35 GLU cc_start: 0.7473 (tp30) cc_final: 0.7139 (tp30) REVERT: i 90 LEU cc_start: 0.7535 (tp) cc_final: 0.7330 (tp) REVERT: i 92 LEU cc_start: 0.8544 (tp) cc_final: 0.8271 (tp) REVERT: i 96 MET cc_start: 0.7199 (mtm) cc_final: 0.6978 (mtm) REVERT: i 105 GLU cc_start: 0.8315 (mt-10) cc_final: 0.8044 (mt-10) REVERT: j 75 GLU cc_start: 0.6559 (mp0) cc_final: 0.6313 (mp0) REVERT: j 92 LEU cc_start: 0.7814 (tp) cc_final: 0.7614 (tp) REVERT: j 110 LEU cc_start: 0.8535 (mt) cc_final: 0.8273 (mt) REVERT: k 40 ARG cc_start: 0.7959 (tpp80) cc_final: 0.7688 (tpp80) REVERT: k 57 LEU cc_start: 0.7509 (tp) cc_final: 0.7265 (tp) REVERT: k 98 GLU cc_start: 0.6892 (mp0) cc_final: 0.6610 (mp0) REVERT: k 109 PHE cc_start: 0.6909 (t80) cc_final: 0.6089 (t80) REVERT: l 37 LEU cc_start: 0.8258 (mt) cc_final: 0.8037 (mt) REVERT: l 40 ARG cc_start: 0.7929 (tpp80) cc_final: 0.7333 (tpp80) REVERT: l 109 PHE cc_start: 0.7418 (t80) cc_final: 0.7118 (t80) REVERT: m 72 LEU cc_start: 0.6495 (tp) cc_final: 0.6234 (tp) REVERT: m 75 GLU cc_start: 0.7288 (mp0) cc_final: 0.6453 (mp0) REVERT: m 79 LEU cc_start: 0.7706 (mt) cc_final: 0.7370 (mt) REVERT: m 85 GLU cc_start: 0.8186 (mp0) cc_final: 0.7783 (mp0) REVERT: m 94 LYS cc_start: 0.8169 (tptt) cc_final: 0.7893 (tptt) REVERT: n 35 GLU cc_start: 0.7044 (tp30) cc_final: 0.6605 (tp30) REVERT: n 113 MET cc_start: 0.7885 (tpt) cc_final: 0.7297 (tpt) REVERT: o 92 LEU cc_start: 0.7728 (tp) cc_final: 0.7525 (tp) REVERT: o 94 LYS cc_start: 0.7791 (mmtt) cc_final: 0.7560 (mmtt) REVERT: o 109 PHE cc_start: 0.7304 (t80) cc_final: 0.7061 (t80) REVERT: p 93 LEU cc_start: 0.7338 (mp) cc_final: 0.7104 (mp) REVERT: p 113 MET cc_start: 0.8217 (tpt) cc_final: 0.7689 (tpt) REVERT: q 94 LYS cc_start: 0.7700 (mmtt) cc_final: 0.7206 (mmtt) REVERT: r 74 LEU cc_start: 0.7766 (mt) cc_final: 0.7539 (mt) REVERT: r 94 LYS cc_start: 0.7723 (mmtt) cc_final: 0.7492 (mmtt) REVERT: r 113 MET cc_start: 0.6777 (mmm) cc_final: 0.6431 (mmm) REVERT: s 74 LEU cc_start: 0.8085 (mt) cc_final: 0.7791 (mt) REVERT: s 93 LEU cc_start: 0.8283 (mp) cc_final: 0.7743 (mp) REVERT: s 94 LYS cc_start: 0.8187 (mmtt) cc_final: 0.7750 (mmtt) REVERT: s 96 MET cc_start: 0.7775 (mtp) cc_final: 0.7388 (mtm) REVERT: s 113 MET cc_start: 0.7415 (mmm) cc_final: 0.6861 (mmm) REVERT: t 113 MET cc_start: 0.7952 (tpt) cc_final: 0.7335 (tpt) REVERT: u 39 ARG cc_start: 0.7873 (mtt-85) cc_final: 0.7507 (mtt-85) REVERT: u 74 LEU cc_start: 0.7999 (mt) cc_final: 0.7738 (mt) REVERT: u 78 SER cc_start: 0.6863 (p) cc_final: 0.6631 (p) REVERT: u 79 LEU cc_start: 0.7174 (mt) cc_final: 0.6954 (mt) REVERT: u 96 MET cc_start: 0.7716 (mtp) cc_final: 0.7337 (ptp) REVERT: u 113 MET cc_start: 0.7054 (mmm) cc_final: 0.6178 (mmm) REVERT: v 79 LEU cc_start: 0.6814 (mt) cc_final: 0.6480 (mt) REVERT: v 113 MET cc_start: 0.7194 (mmm) cc_final: 0.6704 (mmm) REVERT: A 13 LEU cc_start: 0.7844 (pp) cc_final: 0.7582 (mp) REVERT: A 15 GLU cc_start: 0.7710 (mt-10) cc_final: 0.7372 (mt-10) REVERT: A 18 LYS cc_start: 0.8318 (ttmm) cc_final: 0.8009 (ttmm) REVERT: A 37 HIS cc_start: 0.7734 (m170) cc_final: 0.7524 (m170) REVERT: A 67 LYS cc_start: 0.7671 (tttt) cc_final: 0.7325 (ttmt) REVERT: A 77 LYS cc_start: 0.7411 (tppp) cc_final: 0.7087 (tppp) REVERT: A 102 GLU cc_start: 0.6135 (tp30) cc_final: 0.5814 (tp30) REVERT: A 108 ASN cc_start: 0.8162 (m-40) cc_final: 0.7701 (m-40) REVERT: B 12 ASP cc_start: 0.7848 (p0) cc_final: 0.7413 (p0) REVERT: B 15 GLU cc_start: 0.7501 (mt-10) cc_final: 0.7131 (mt-10) REVERT: B 22 GLU cc_start: 0.7616 (tp30) cc_final: 0.6892 (tp30) REVERT: B 24 LEU cc_start: 0.8567 (tp) cc_final: 0.8307 (mm) REVERT: B 28 LEU cc_start: 0.7139 (tp) cc_final: 0.6840 (tp) REVERT: B 29 CYS cc_start: 0.8066 (m) cc_final: 0.7055 (p) REVERT: B 37 HIS cc_start: 0.7333 (m170) cc_final: 0.6949 (m170) REVERT: B 42 ARG cc_start: 0.7670 (mtp-110) cc_final: 0.6578 (mmt180) REVERT: B 51 ASP cc_start: 0.8239 (m-30) cc_final: 0.8010 (m-30) REVERT: B 73 GLN cc_start: 0.7442 (mt0) cc_final: 0.7122 (mt0) REVERT: B 84 GLU cc_start: 0.6930 (tp30) cc_final: 0.6071 (tp30) REVERT: B 87 ARG cc_start: 0.7588 (ttp80) cc_final: 0.7338 (ttp80) REVERT: B 88 ARG cc_start: 0.6915 (mtt-85) cc_final: 0.6097 (mtt-85) REVERT: B 107 ARG cc_start: 0.8125 (tpp-160) cc_final: 0.7755 (tpp-160) REVERT: B 108 ASN cc_start: 0.8140 (m-40) cc_final: 0.7727 (m-40) REVERT: C 29 CYS cc_start: 0.7898 (m) cc_final: 0.7487 (p) REVERT: C 36 ARG cc_start: 0.7574 (mpt180) cc_final: 0.7244 (mpt180) REVERT: C 48 SER cc_start: 0.7469 (t) cc_final: 0.6747 (t) REVERT: C 51 ASP cc_start: 0.7905 (m-30) cc_final: 0.7669 (m-30) REVERT: C 67 LYS cc_start: 0.7557 (tttt) cc_final: 0.7157 (ttmt) REVERT: C 106 LEU cc_start: 0.8635 (tp) cc_final: 0.8396 (tp) REVERT: D 23 ASN cc_start: 0.8055 (m-40) cc_final: 0.7644 (m-40) REVERT: D 35 GLU cc_start: 0.6866 (mp0) cc_final: 0.6553 (mp0) REVERT: D 42 ARG cc_start: 0.7424 (ttp80) cc_final: 0.6698 (ttp80) REVERT: D 67 LYS cc_start: 0.7597 (tppp) cc_final: 0.7393 (tppp) REVERT: D 70 ASP cc_start: 0.6856 (t0) cc_final: 0.6277 (t0) REVERT: D 80 ASP cc_start: 0.7817 (m-30) cc_final: 0.7326 (m-30) REVERT: D 87 ARG cc_start: 0.7875 (ttp80) cc_final: 0.7124 (ttp80) REVERT: D 88 ARG cc_start: 0.7418 (tpp80) cc_final: 0.7054 (tpp80) REVERT: D 104 LEU cc_start: 0.7648 (mt) cc_final: 0.7281 (mt) REVERT: D 105 LYS cc_start: 0.7405 (mmmt) cc_final: 0.6845 (mmmt) REVERT: D 107 ARG cc_start: 0.7761 (tpp-160) cc_final: 0.7413 (tpp-160) REVERT: D 108 ASN cc_start: 0.7858 (m-40) cc_final: 0.7401 (m-40) REVERT: E 15 GLU cc_start: 0.7678 (mt-10) cc_final: 0.7258 (mt-10) REVERT: E 16 VAL cc_start: 0.8536 (m) cc_final: 0.8228 (p) REVERT: E 22 GLU cc_start: 0.7427 (tp30) cc_final: 0.6599 (tp30) REVERT: E 23 ASN cc_start: 0.8040 (m-40) cc_final: 0.7732 (m110) REVERT: E 28 LEU cc_start: 0.7671 (tp) cc_final: 0.7368 (tp) REVERT: E 29 CYS cc_start: 0.7767 (m) cc_final: 0.7301 (p) REVERT: E 51 ASP cc_start: 0.7780 (m-30) cc_final: 0.7546 (m-30) REVERT: E 80 ASP cc_start: 0.7796 (m-30) cc_final: 0.7591 (m-30) REVERT: E 84 GLU cc_start: 0.7069 (tm-30) cc_final: 0.6664 (tm-30) REVERT: E 105 LYS cc_start: 0.7482 (mmmt) cc_final: 0.6609 (mmmt) REVERT: E 108 ASN cc_start: 0.8071 (m-40) cc_final: 0.7150 (m-40) REVERT: E 112 GLU cc_start: 0.7782 (mm-30) cc_final: 0.7511 (mm-30) REVERT: F 18 LYS cc_start: 0.8347 (mtmt) cc_final: 0.7919 (mtmt) REVERT: F 22 GLU cc_start: 0.7274 (mm-30) cc_final: 0.6473 (mm-30) REVERT: F 29 CYS cc_start: 0.7234 (m) cc_final: 0.6605 (t) REVERT: F 38 PHE cc_start: 0.6728 (m-80) cc_final: 0.5987 (m-80) REVERT: F 49 ARG cc_start: 0.6528 (ptm160) cc_final: 0.6296 (ptm-80) REVERT: F 55 ILE cc_start: 0.8697 (mt) cc_final: 0.8453 (mm) REVERT: F 80 ASP cc_start: 0.7757 (m-30) cc_final: 0.7420 (m-30) REVERT: F 105 LYS cc_start: 0.8004 (mmmt) cc_final: 0.7266 (mmmt) REVERT: F 107 ARG cc_start: 0.7579 (tpp-160) cc_final: 0.7085 (tpp-160) REVERT: F 111 LEU cc_start: 0.8234 (mt) cc_final: 0.7713 (tt) REVERT: G 23 ASN cc_start: 0.8155 (m-40) cc_final: 0.7890 (m110) REVERT: G 37 HIS cc_start: 0.6999 (m-70) cc_final: 0.6507 (m170) REVERT: G 49 ARG cc_start: 0.6026 (ttt90) cc_final: 0.5313 (ttt90) REVERT: G 52 THR cc_start: 0.7798 (p) cc_final: 0.7582 (p) REVERT: G 108 ASN cc_start: 0.7635 (m-40) cc_final: 0.7250 (m-40) REVERT: H 18 LYS cc_start: 0.8466 (ttmt) cc_final: 0.8251 (ttmm) REVERT: H 29 CYS cc_start: 0.6935 (m) cc_final: 0.6421 (p) REVERT: H 51 ASP cc_start: 0.8016 (m-30) cc_final: 0.7739 (m-30) REVERT: H 58 ARG cc_start: 0.7314 (ptp-110) cc_final: 0.7073 (ptp-110) REVERT: H 74 GLU cc_start: 0.6959 (mt-10) cc_final: 0.6665 (mt-10) REVERT: H 83 VAL cc_start: 0.7822 (t) cc_final: 0.7445 (t) REVERT: H 107 ARG cc_start: 0.7419 (tpp-160) cc_final: 0.7052 (tpp-160) REVERT: H 108 ASN cc_start: 0.7461 (m-40) cc_final: 0.6899 (m-40) REVERT: I 51 ASP cc_start: 0.7662 (m-30) cc_final: 0.7451 (m-30) REVERT: I 63 LYS cc_start: 0.8039 (mtmt) cc_final: 0.7652 (mttp) REVERT: I 74 GLU cc_start: 0.7162 (mp0) cc_final: 0.6797 (mp0) REVERT: I 106 LEU cc_start: 0.8368 (tp) cc_final: 0.8130 (tp) REVERT: J 12 ASP cc_start: 0.7159 (p0) cc_final: 0.6793 (p0) REVERT: J 13 LEU cc_start: 0.8615 (pp) cc_final: 0.7530 (pp) REVERT: J 17 LYS cc_start: 0.8346 (mttm) cc_final: 0.7882 (mttm) REVERT: J 29 CYS cc_start: 0.7716 (m) cc_final: 0.7025 (p) REVERT: J 48 SER cc_start: 0.6224 (t) cc_final: 0.5231 (t) REVERT: J 51 ASP cc_start: 0.7956 (m-30) cc_final: 0.7547 (m-30) REVERT: J 53 GLU cc_start: 0.7376 (mm-30) cc_final: 0.7076 (mm-30) REVERT: J 58 ARG cc_start: 0.6728 (ptp-110) cc_final: 0.5871 (ptp-110) REVERT: J 87 ARG cc_start: 0.7587 (ttp80) cc_final: 0.7287 (tmm-80) REVERT: J 101 ASP cc_start: 0.7517 (t70) cc_final: 0.7179 (t0) REVERT: J 104 LEU cc_start: 0.8097 (mt) cc_final: 0.7675 (mt) REVERT: J 107 ARG cc_start: 0.7985 (tpp-160) cc_final: 0.7452 (tpp-160) REVERT: J 108 ASN cc_start: 0.7633 (m-40) cc_final: 0.7343 (m-40) REVERT: J 110 LYS cc_start: 0.7864 (tttp) cc_final: 0.7460 (ttpt) REVERT: K 18 LYS cc_start: 0.8164 (mtmt) cc_final: 0.7916 (mtmt) REVERT: K 22 GLU cc_start: 0.8145 (tp30) cc_final: 0.7891 (tp30) REVERT: K 23 ASN cc_start: 0.8379 (m-40) cc_final: 0.8052 (t0) REVERT: K 32 ILE cc_start: 0.7127 (mt) cc_final: 0.6736 (tt) REVERT: K 67 LYS cc_start: 0.8439 (tttt) cc_final: 0.7925 (ttpt) REVERT: K 115 LYS cc_start: 0.6546 (pttt) cc_final: 0.6103 (pttm) REVERT: L 13 LEU cc_start: 0.8971 (mp) cc_final: 0.8668 (mm) REVERT: L 18 LYS cc_start: 0.8488 (mtpt) cc_final: 0.8137 (ttpt) REVERT: L 42 ARG cc_start: 0.7777 (ttp80) cc_final: 0.6704 (ttp80) REVERT: L 67 LYS cc_start: 0.8135 (tttt) cc_final: 0.7359 (mtmt) REVERT: L 84 GLU cc_start: 0.7099 (tp30) cc_final: 0.6690 (tp30) REVERT: L 87 ARG cc_start: 0.7774 (tmt-80) cc_final: 0.7338 (ttp80) REVERT: L 88 ARG cc_start: 0.7486 (tpp80) cc_final: 0.7158 (tpp80) REVERT: L 99 ILE cc_start: 0.7631 (pt) cc_final: 0.7180 (mt) REVERT: L 101 ASP cc_start: 0.7495 (t0) cc_final: 0.6893 (m-30) REVERT: L 102 GLU cc_start: 0.7348 (OUTLIER) cc_final: 0.6897 (mp0) REVERT: L 104 LEU cc_start: 0.7958 (mt) cc_final: 0.7682 (mt) REVERT: M 13 LEU cc_start: 0.8511 (pp) cc_final: 0.7712 (pp) REVERT: M 15 GLU cc_start: 0.7262 (mt-10) cc_final: 0.6742 (mt-10) REVERT: M 17 LYS cc_start: 0.8475 (mttp) cc_final: 0.8113 (mttp) REVERT: M 18 LYS cc_start: 0.8228 (mtmt) cc_final: 0.7845 (mtmt) REVERT: M 38 PHE cc_start: 0.6225 (m-80) cc_final: 0.5536 (m-80) REVERT: M 67 LYS cc_start: 0.8146 (tttt) cc_final: 0.7628 (ttmt) REVERT: M 88 ARG cc_start: 0.7314 (ttm-80) cc_final: 0.6926 (ttm-80) REVERT: M 101 ASP cc_start: 0.7170 (m-30) cc_final: 0.6699 (m-30) REVERT: M 104 LEU cc_start: 0.8004 (mt) cc_final: 0.7664 (mt) REVERT: N 12 ASP cc_start: 0.6594 (p0) cc_final: 0.6313 (p0) REVERT: N 13 LEU cc_start: 0.8433 (pp) cc_final: 0.7330 (pp) REVERT: N 15 GLU cc_start: 0.7507 (mt-10) cc_final: 0.7249 (mt-10) REVERT: N 17 LYS cc_start: 0.8434 (mttp) cc_final: 0.8144 (mttp) REVERT: N 29 CYS cc_start: 0.6744 (m) cc_final: 0.5395 (p) REVERT: N 48 SER cc_start: 0.6560 (t) cc_final: 0.5588 (t) REVERT: N 61 SER cc_start: 0.7926 (t) cc_final: 0.7179 (t) REVERT: N 67 LYS cc_start: 0.7925 (tttt) cc_final: 0.7081 (ttpt) REVERT: N 88 ARG cc_start: 0.7251 (mtt-85) cc_final: 0.6754 (mtt-85) REVERT: O 17 LYS cc_start: 0.8297 (mptt) cc_final: 0.8028 (mptt) REVERT: O 38 PHE cc_start: 0.5461 (m-10) cc_final: 0.5077 (m-80) REVERT: O 42 ARG cc_start: 0.8281 (tmt-80) cc_final: 0.7939 (tmt-80) REVERT: O 53 GLU cc_start: 0.7347 (mm-30) cc_final: 0.6843 (mm-30) REVERT: O 67 LYS cc_start: 0.7496 (tttt) cc_final: 0.6969 (mtpp) REVERT: O 88 ARG cc_start: 0.6793 (ttm110) cc_final: 0.6461 (ttm170) REVERT: O 107 ARG cc_start: 0.7521 (mmp-170) cc_final: 0.7297 (mmp-170) REVERT: P 15 GLU cc_start: 0.7667 (mt-10) cc_final: 0.7260 (mt-10) REVERT: P 48 SER cc_start: 0.6491 (t) cc_final: 0.6162 (t) REVERT: P 54 GLU cc_start: 0.7486 (tt0) cc_final: 0.7019 (tt0) REVERT: P 70 ASP cc_start: 0.6832 (t0) cc_final: 0.6099 (t0) REVERT: P 77 LYS cc_start: 0.7630 (tttt) cc_final: 0.7297 (ttmm) REVERT: P 107 ARG cc_start: 0.7899 (tpp-160) cc_final: 0.7571 (tpp-160) REVERT: P 108 ASN cc_start: 0.7848 (m-40) cc_final: 0.7525 (m-40) REVERT: Q 15 GLU cc_start: 0.7862 (mt-10) cc_final: 0.7530 (mt-10) REVERT: Q 22 GLU cc_start: 0.7240 (tp30) cc_final: 0.6870 (tp30) REVERT: Q 49 ARG cc_start: 0.5784 (ttt-90) cc_final: 0.5532 (ttt-90) REVERT: Q 67 LYS cc_start: 0.7862 (tttt) cc_final: 0.7064 (mtpp) REVERT: Q 74 GLU cc_start: 0.6809 (tp30) cc_final: 0.6500 (tp30) REVERT: Q 82 LEU cc_start: 0.7292 (mm) cc_final: 0.7066 (mm) REVERT: Q 99 ILE cc_start: 0.7710 (pt) cc_final: 0.7457 (pt) REVERT: Q 102 GLU cc_start: 0.7814 (mm-30) cc_final: 0.7416 (mm-30) REVERT: Q 107 ARG cc_start: 0.7697 (tpp-160) cc_final: 0.7054 (tpp-160) REVERT: Q 111 LEU cc_start: 0.8251 (mt) cc_final: 0.7795 (mm) REVERT: R 22 GLU cc_start: 0.7562 (tp30) cc_final: 0.7148 (tp30) REVERT: R 42 ARG cc_start: 0.8018 (ttt-90) cc_final: 0.7748 (ttt90) REVERT: R 49 ARG cc_start: 0.6181 (ttt-90) cc_final: 0.5860 (ttt-90) REVERT: R 57 CYS cc_start: 0.8174 (t) cc_final: 0.7886 (t) REVERT: R 67 LYS cc_start: 0.8205 (tttt) cc_final: 0.7722 (ttmm) REVERT: R 69 LEU cc_start: 0.7976 (mt) cc_final: 0.7703 (mp) REVERT: R 74 GLU cc_start: 0.6544 (tp30) cc_final: 0.6119 (tp30) REVERT: R 95 LEU cc_start: 0.6709 (tp) cc_final: 0.6205 (tp) REVERT: R 107 ARG cc_start: 0.7693 (tpp-160) cc_final: 0.7138 (tpp-160) REVERT: R 111 LEU cc_start: 0.7885 (mt) cc_final: 0.7674 (mt) REVERT: S 18 LYS cc_start: 0.8307 (tttp) cc_final: 0.7848 (ttmm) REVERT: S 22 GLU cc_start: 0.7822 (tp30) cc_final: 0.7445 (tp30) REVERT: S 37 HIS cc_start: 0.6888 (m170) cc_final: 0.6201 (m-70) REVERT: S 38 PHE cc_start: 0.6732 (m-10) cc_final: 0.6425 (m-10) REVERT: S 48 SER cc_start: 0.7033 (t) cc_final: 0.6761 (t) REVERT: S 105 LYS cc_start: 0.8269 (mmmt) cc_final: 0.8009 (mmmt) REVERT: S 108 ASN cc_start: 0.8040 (m-40) cc_final: 0.7558 (t0) REVERT: S 110 LYS cc_start: 0.8749 (ttmm) cc_final: 0.8355 (tttt) REVERT: T 16 VAL cc_start: 0.8356 (m) cc_final: 0.8095 (p) REVERT: T 36 ARG cc_start: 0.7041 (ptt90) cc_final: 0.6582 (ptt90) REVERT: T 42 ARG cc_start: 0.7719 (tmt-80) cc_final: 0.7502 (tmt-80) REVERT: T 107 ARG cc_start: 0.7733 (tpp-160) cc_final: 0.6901 (tpp-160) REVERT: T 110 LYS cc_start: 0.8771 (tttp) cc_final: 0.8203 (tttt) REVERT: T 112 GLU cc_start: 0.8073 (mm-30) cc_final: 0.7765 (mm-30) REVERT: U 41 LEU cc_start: 0.8197 (mp) cc_final: 0.7914 (mp) REVERT: U 48 SER cc_start: 0.7117 (t) cc_final: 0.6782 (p) REVERT: U 101 ASP cc_start: 0.7717 (t0) cc_final: 0.7036 (t0) REVERT: U 102 GLU cc_start: 0.7456 (tp30) cc_final: 0.6771 (tp30) REVERT: U 105 LYS cc_start: 0.8286 (mmmt) cc_final: 0.7608 (mmmt) REVERT: U 107 ARG cc_start: 0.7873 (tpp-160) cc_final: 0.7032 (tpp-160) REVERT: U 108 ASN cc_start: 0.8129 (m-40) cc_final: 0.7829 (t0) REVERT: U 110 LYS cc_start: 0.8671 (ttmt) cc_final: 0.8275 (ttmt) REVERT: V 54 GLU cc_start: 0.7746 (tt0) cc_final: 0.7352 (tt0) REVERT: V 77 LYS cc_start: 0.8119 (mtmm) cc_final: 0.7686 (mtpp) REVERT: V 80 ASP cc_start: 0.7857 (m-30) cc_final: 0.7600 (m-30) REVERT: V 89 GLU cc_start: 0.7011 (mp0) cc_final: 0.6472 (mp0) REVERT: V 105 LYS cc_start: 0.8363 (mmmt) cc_final: 0.8043 (mmmt) REVERT: V 107 ARG cc_start: 0.8033 (tpp-160) cc_final: 0.7288 (tpp-160) REVERT: V 110 LYS cc_start: 0.8550 (ptmt) cc_final: 0.8087 (ptmt) REVERT: V 111 LEU cc_start: 0.8498 (mm) cc_final: 0.8254 (mm) outliers start: 1 outliers final: 0 residues processed: 1629 average time/residue: 0.5337 time to fit residues: 1329.1211 Evaluate side-chains 1594 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1593 time to evaluate : 4.497 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 215 optimal weight: 0.9980 chunk 23 optimal weight: 10.0000 chunk 260 optimal weight: 4.9990 chunk 25 optimal weight: 2.9990 chunk 274 optimal weight: 0.7980 chunk 321 optimal weight: 0.9980 chunk 280 optimal weight: 1.9990 chunk 119 optimal weight: 4.9990 chunk 89 optimal weight: 5.9990 chunk 98 optimal weight: 0.2980 chunk 199 optimal weight: 2.9990 overall best weight: 1.0182 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: r 47 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 37 HIS ** 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 23 ASN ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 37 HIS ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 37 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 73 GLN ** P 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 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 37 HIS ** V 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4224 r_free = 0.4224 target = 0.178380 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 26)----------------| | r_work = 0.3774 r_free = 0.3774 target = 0.145340 restraints weight = 67904.363| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3843 r_free = 0.3843 target = 0.150224 restraints weight = 37575.677| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3890 r_free = 0.3890 target = 0.153659 restraints weight = 23942.662| |-----------------------------------------------------------------------------| r_work (final): 0.3874 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6439 moved from start: 0.5184 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 34826 Z= 0.133 Angle : 0.696 9.874 46662 Z= 0.367 Chirality : 0.044 0.207 5478 Planarity : 0.004 0.045 5962 Dihedral : 6.872 87.047 4642 Min Nonbonded Distance : 2.413 Molprobity Statistics. All-atom Clashscore : 13.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.16 % Favored : 92.84 % Rotamer: Outliers : 0.08 % Allowed : 2.40 % Favored : 97.52 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.40 (0.14), residues: 4136 helix: 0.43 (0.10), residues: 2992 sheet: None (None), residues: 0 loop : -2.00 (0.19), residues: 1144 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP m 54 HIS 0.010 0.001 HIS S 37 PHE 0.034 0.003 PHE k 109 TYR 0.019 0.002 TYR S 27 ARG 0.008 0.001 ARG T 64 Details of bonding type rmsd hydrogen bonds : bond 0.03851 ( 1826) hydrogen bonds : angle 5.18123 ( 5478) SS BOND : bond 0.00435 ( 22) SS BOND : angle 0.54566 ( 44) covalent geometry : bond 0.00267 (34804) covalent geometry : angle 0.69653 (46618) *********************** 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 1611 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1608 time to evaluate : 4.333 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: a 75 GLU cc_start: 0.7131 (mp0) cc_final: 0.6674 (mp0) REVERT: b 39 ARG cc_start: 0.8290 (mtt-85) cc_final: 0.7912 (mtt-85) REVERT: b 59 GLU cc_start: 0.7620 (pp20) cc_final: 0.7385 (pp20) REVERT: b 75 GLU cc_start: 0.7010 (mp0) cc_final: 0.6682 (mp0) REVERT: b 79 LEU cc_start: 0.6987 (mt) cc_final: 0.6751 (mt) REVERT: b 85 GLU cc_start: 0.6147 (mm-30) cc_final: 0.5945 (mm-30) REVERT: b 93 LEU cc_start: 0.7988 (mp) cc_final: 0.7726 (mp) REVERT: c 45 LEU cc_start: 0.8741 (mt) cc_final: 0.8492 (mt) REVERT: c 75 GLU cc_start: 0.6636 (mp0) cc_final: 0.6287 (mp0) REVERT: c 79 LEU cc_start: 0.7156 (mt) cc_final: 0.6856 (mt) REVERT: c 94 LYS cc_start: 0.7893 (mmmt) cc_final: 0.7603 (mmmt) REVERT: c 96 MET cc_start: 0.7624 (mtp) cc_final: 0.7288 (mtp) REVERT: d 94 LYS cc_start: 0.8237 (mmtt) cc_final: 0.7899 (mmtt) REVERT: d 96 MET cc_start: 0.7607 (mtp) cc_final: 0.7345 (mtp) REVERT: e 113 MET cc_start: 0.6946 (mmm) cc_final: 0.6368 (mmm) REVERT: f 54 TRP cc_start: 0.7977 (p-90) cc_final: 0.7769 (p-90) REVERT: f 76 GLN cc_start: 0.5969 (mp10) cc_final: 0.5699 (mp10) REVERT: f 96 MET cc_start: 0.7624 (mtm) cc_final: 0.7235 (mtm) REVERT: f 113 MET cc_start: 0.6815 (mmm) cc_final: 0.6208 (mmm) REVERT: g 35 GLU cc_start: 0.7407 (tp30) cc_final: 0.7058 (tp30) REVERT: g 57 LEU cc_start: 0.7824 (tp) cc_final: 0.7617 (tp) REVERT: g 96 MET cc_start: 0.6993 (mtm) cc_final: 0.6693 (mtm) REVERT: g 105 GLU cc_start: 0.8289 (mt-10) cc_final: 0.7991 (mt-10) REVERT: h 35 GLU cc_start: 0.7791 (tp30) cc_final: 0.7316 (tp30) REVERT: i 35 GLU cc_start: 0.7502 (tp30) cc_final: 0.7184 (tp30) REVERT: i 92 LEU cc_start: 0.8522 (tp) cc_final: 0.8254 (tp) REVERT: i 96 MET cc_start: 0.7210 (mtm) cc_final: 0.6974 (mtm) REVERT: i 105 GLU cc_start: 0.8246 (mt-10) cc_final: 0.7979 (mt-10) REVERT: j 75 GLU cc_start: 0.6707 (mp0) cc_final: 0.6427 (mp0) REVERT: j 92 LEU cc_start: 0.7793 (tp) cc_final: 0.7574 (tp) REVERT: j 110 LEU cc_start: 0.8527 (mt) cc_final: 0.8227 (mt) REVERT: k 40 ARG cc_start: 0.7966 (tpp80) cc_final: 0.7674 (tpp80) REVERT: k 98 GLU cc_start: 0.7012 (mp0) cc_final: 0.6797 (mp0) REVERT: k 110 LEU cc_start: 0.8298 (mt) cc_final: 0.7993 (mt) REVERT: l 37 LEU cc_start: 0.8292 (mt) cc_final: 0.8064 (mt) REVERT: l 40 ARG cc_start: 0.7985 (tpp80) cc_final: 0.7274 (tpp80) REVERT: m 72 LEU cc_start: 0.6745 (tp) cc_final: 0.6520 (tp) REVERT: m 75 GLU cc_start: 0.7243 (mp0) cc_final: 0.6750 (mp0) REVERT: m 85 GLU cc_start: 0.8158 (mp0) cc_final: 0.7709 (mp0) REVERT: m 94 LYS cc_start: 0.8199 (tptt) cc_final: 0.7925 (tptt) REVERT: n 35 GLU cc_start: 0.7072 (tp30) cc_final: 0.6547 (tp30) REVERT: n 113 MET cc_start: 0.7914 (tpt) cc_final: 0.7316 (tpt) REVERT: o 79 LEU cc_start: 0.7464 (mt) cc_final: 0.7169 (mt) REVERT: o 92 LEU cc_start: 0.7759 (tp) cc_final: 0.7541 (tp) REVERT: o 94 LYS cc_start: 0.7790 (mmtt) cc_final: 0.7558 (mmtt) REVERT: o 109 PHE cc_start: 0.7358 (t80) cc_final: 0.7120 (t80) REVERT: p 113 MET cc_start: 0.8163 (tpt) cc_final: 0.7782 (tpt) REVERT: q 94 LYS cc_start: 0.7679 (mmtt) cc_final: 0.7210 (mmtt) REVERT: r 74 LEU cc_start: 0.7765 (mt) cc_final: 0.7518 (mt) REVERT: r 94 LYS cc_start: 0.7774 (mmtt) cc_final: 0.7550 (mmtt) REVERT: r 113 MET cc_start: 0.6762 (mmm) cc_final: 0.6445 (mmm) REVERT: s 74 LEU cc_start: 0.8068 (mt) cc_final: 0.7782 (mt) REVERT: s 93 LEU cc_start: 0.8358 (mp) cc_final: 0.7797 (mp) REVERT: s 94 LYS cc_start: 0.8255 (mmtt) cc_final: 0.7807 (mmtt) REVERT: s 96 MET cc_start: 0.7878 (mtp) cc_final: 0.7453 (mtm) REVERT: s 113 MET cc_start: 0.7453 (mmm) cc_final: 0.6885 (mmm) REVERT: t 74 LEU cc_start: 0.8189 (mt) cc_final: 0.7925 (mt) REVERT: t 78 SER cc_start: 0.7782 (t) cc_final: 0.7295 (p) REVERT: t 113 MET cc_start: 0.8069 (tpt) cc_final: 0.7473 (tpt) REVERT: u 39 ARG cc_start: 0.7854 (mtt-85) cc_final: 0.7459 (mtt-85) REVERT: u 55 ARG cc_start: 0.6750 (mmm-85) cc_final: 0.6206 (mmm-85) REVERT: u 74 LEU cc_start: 0.7932 (mt) cc_final: 0.7641 (mt) REVERT: u 96 MET cc_start: 0.7815 (mtp) cc_final: 0.7400 (ptp) REVERT: u 113 MET cc_start: 0.7147 (mmm) cc_final: 0.6215 (mmm) REVERT: v 54 TRP cc_start: 0.7976 (p-90) cc_final: 0.7597 (p-90) REVERT: v 74 LEU cc_start: 0.7776 (mt) cc_final: 0.7520 (mt) REVERT: v 79 LEU cc_start: 0.7035 (mt) cc_final: 0.6715 (mt) REVERT: v 113 MET cc_start: 0.7231 (mmm) cc_final: 0.6556 (mmm) REVERT: A 13 LEU cc_start: 0.7843 (pp) cc_final: 0.7546 (mp) REVERT: A 15 GLU cc_start: 0.7717 (mt-10) cc_final: 0.7357 (mt-10) REVERT: A 18 LYS cc_start: 0.8388 (ttmm) cc_final: 0.8163 (ttmm) REVERT: A 23 ASN cc_start: 0.7961 (m-40) cc_final: 0.7640 (m-40) REVERT: A 74 GLU cc_start: 0.7477 (mt-10) cc_final: 0.7070 (mt-10) REVERT: A 77 LYS cc_start: 0.7383 (tppp) cc_final: 0.7098 (tppp) REVERT: A 80 ASP cc_start: 0.7813 (m-30) cc_final: 0.7587 (m-30) REVERT: A 102 GLU cc_start: 0.6106 (tp30) cc_final: 0.5817 (tp30) REVERT: A 108 ASN cc_start: 0.8147 (m-40) cc_final: 0.7639 (t0) REVERT: B 12 ASP cc_start: 0.7712 (p0) cc_final: 0.7284 (p0) REVERT: B 22 GLU cc_start: 0.7599 (tp30) cc_final: 0.6889 (tp30) REVERT: B 24 LEU cc_start: 0.8516 (tp) cc_final: 0.8206 (mm) REVERT: B 28 LEU cc_start: 0.7055 (tp) cc_final: 0.6838 (tp) REVERT: B 29 CYS cc_start: 0.8181 (m) cc_final: 0.7175 (p) REVERT: B 42 ARG cc_start: 0.7616 (mtp-110) cc_final: 0.6623 (mmt180) REVERT: B 51 ASP cc_start: 0.8094 (m-30) cc_final: 0.7819 (m-30) REVERT: B 52 THR cc_start: 0.7888 (p) cc_final: 0.7681 (p) REVERT: B 67 LYS cc_start: 0.7229 (mtmt) cc_final: 0.6959 (mtpt) REVERT: B 73 GLN cc_start: 0.7374 (mt0) cc_final: 0.7089 (mt0) REVERT: B 74 GLU cc_start: 0.7297 (mt-10) cc_final: 0.7009 (mt-10) REVERT: B 87 ARG cc_start: 0.7551 (ttp80) cc_final: 0.7327 (ttp80) REVERT: B 106 LEU cc_start: 0.8682 (tp) cc_final: 0.8349 (tp) REVERT: C 13 LEU cc_start: 0.8279 (mp) cc_final: 0.7741 (mp) REVERT: C 17 LYS cc_start: 0.8421 (mttp) cc_final: 0.8076 (mttp) REVERT: C 24 LEU cc_start: 0.8250 (tp) cc_final: 0.8040 (tp) REVERT: C 29 CYS cc_start: 0.8166 (m) cc_final: 0.7227 (p) REVERT: C 48 SER cc_start: 0.7365 (t) cc_final: 0.6789 (t) REVERT: C 51 ASP cc_start: 0.7669 (m-30) cc_final: 0.7406 (m-30) REVERT: C 53 GLU cc_start: 0.7301 (mp0) cc_final: 0.6384 (mp0) REVERT: C 67 LYS cc_start: 0.7461 (tttt) cc_final: 0.7261 (ttmt) REVERT: C 77 LYS cc_start: 0.7145 (mtpp) cc_final: 0.6796 (ttmm) REVERT: C 106 LEU cc_start: 0.8603 (tp) cc_final: 0.8228 (tp) REVERT: C 110 LYS cc_start: 0.8179 (ttmm) cc_final: 0.7761 (ttmt) REVERT: D 15 GLU cc_start: 0.7363 (mt-10) cc_final: 0.7157 (mt-10) REVERT: D 23 ASN cc_start: 0.8026 (m-40) cc_final: 0.7610 (m-40) REVERT: D 28 LEU cc_start: 0.7157 (tp) cc_final: 0.6929 (tp) REVERT: D 35 GLU cc_start: 0.6821 (mp0) cc_final: 0.6544 (mp0) REVERT: D 67 LYS cc_start: 0.7614 (tppp) cc_final: 0.7406 (tppp) REVERT: D 70 ASP cc_start: 0.6818 (t0) cc_final: 0.6256 (t0) REVERT: D 77 LYS cc_start: 0.7018 (mmmm) cc_final: 0.6798 (mmmm) REVERT: D 87 ARG cc_start: 0.7772 (ttp80) cc_final: 0.7507 (ttp80) REVERT: D 104 LEU cc_start: 0.7710 (mt) cc_final: 0.7347 (mt) REVERT: D 105 LYS cc_start: 0.7434 (mmmt) cc_final: 0.6797 (mmmt) REVERT: D 107 ARG cc_start: 0.7797 (tpp-160) cc_final: 0.7457 (tpp-160) REVERT: D 108 ASN cc_start: 0.7841 (m-40) cc_final: 0.7357 (m-40) REVERT: E 15 GLU cc_start: 0.7698 (mt-10) cc_final: 0.7366 (mt-10) REVERT: E 16 VAL cc_start: 0.8515 (m) cc_final: 0.8273 (p) REVERT: E 18 LYS cc_start: 0.8180 (mtmt) cc_final: 0.7876 (mtpp) REVERT: E 22 GLU cc_start: 0.7375 (tp30) cc_final: 0.6598 (tp30) REVERT: E 23 ASN cc_start: 0.7998 (m-40) cc_final: 0.7739 (m110) REVERT: E 27 TYR cc_start: 0.7224 (t80) cc_final: 0.6868 (t80) REVERT: E 28 LEU cc_start: 0.7663 (tp) cc_final: 0.7292 (tp) REVERT: E 29 CYS cc_start: 0.7962 (m) cc_final: 0.6763 (p) REVERT: E 51 ASP cc_start: 0.7836 (m-30) cc_final: 0.7551 (m-30) REVERT: E 62 ARG cc_start: 0.7284 (ttm170) cc_final: 0.6910 (ttm-80) REVERT: E 80 ASP cc_start: 0.7947 (m-30) cc_final: 0.7696 (m-30) REVERT: E 105 LYS cc_start: 0.7400 (mmmt) cc_final: 0.6524 (mmmt) REVERT: E 108 ASN cc_start: 0.7947 (m-40) cc_final: 0.7137 (m-40) REVERT: E 112 GLU cc_start: 0.7718 (mm-30) cc_final: 0.7504 (mm-30) REVERT: F 18 LYS cc_start: 0.8340 (mtmt) cc_final: 0.7943 (mtmt) REVERT: F 22 GLU cc_start: 0.7300 (mm-30) cc_final: 0.6461 (mm-30) REVERT: F 29 CYS cc_start: 0.7279 (m) cc_final: 0.6997 (p) REVERT: F 38 PHE cc_start: 0.6602 (m-80) cc_final: 0.5993 (m-80) REVERT: F 49 ARG cc_start: 0.6631 (ptm160) cc_final: 0.5757 (ttt90) REVERT: F 55 ILE cc_start: 0.8633 (mt) cc_final: 0.8386 (mm) REVERT: F 84 GLU cc_start: 0.7321 (tp30) cc_final: 0.6987 (tp30) REVERT: F 105 LYS cc_start: 0.7956 (mmmt) cc_final: 0.7242 (mmmt) REVERT: F 107 ARG cc_start: 0.7520 (tpp-160) cc_final: 0.7031 (tpp-160) REVERT: F 111 LEU cc_start: 0.8228 (mt) cc_final: 0.7713 (tt) REVERT: G 37 HIS cc_start: 0.7244 (m90) cc_final: 0.6807 (m170) REVERT: G 49 ARG cc_start: 0.5792 (ttt90) cc_final: 0.4687 (ttt90) REVERT: G 52 THR cc_start: 0.7640 (p) cc_final: 0.7178 (p) REVERT: G 53 GLU cc_start: 0.6941 (mp0) cc_final: 0.6311 (mp0) REVERT: G 73 GLN cc_start: 0.7486 (tt0) cc_final: 0.7278 (tt0) REVERT: G 95 LEU cc_start: 0.7254 (mp) cc_final: 0.6798 (mt) REVERT: G 108 ASN cc_start: 0.7737 (m-40) cc_final: 0.7119 (m-40) REVERT: H 22 GLU cc_start: 0.7489 (mm-30) cc_final: 0.7250 (mm-30) REVERT: H 29 CYS cc_start: 0.7048 (m) cc_final: 0.6413 (p) REVERT: H 42 ARG cc_start: 0.6378 (ttt180) cc_final: 0.6167 (ttt180) REVERT: H 54 GLU cc_start: 0.7603 (tt0) cc_final: 0.7129 (tt0) REVERT: H 58 ARG cc_start: 0.7307 (ptp-110) cc_final: 0.7096 (ptp-110) REVERT: H 67 LYS cc_start: 0.8589 (tttt) cc_final: 0.8266 (tttm) REVERT: H 74 GLU cc_start: 0.6972 (mt-10) cc_final: 0.6580 (mt-10) REVERT: H 83 VAL cc_start: 0.7751 (t) cc_final: 0.7487 (t) REVERT: H 87 ARG cc_start: 0.7689 (tmt170) cc_final: 0.7324 (ttt90) REVERT: H 107 ARG cc_start: 0.7438 (tpp-160) cc_final: 0.6987 (tpp-160) REVERT: I 12 ASP cc_start: 0.6675 (p0) cc_final: 0.6444 (p0) REVERT: I 13 LEU cc_start: 0.7858 (pp) cc_final: 0.7464 (pp) REVERT: I 71 TYR cc_start: 0.7859 (m-80) cc_final: 0.7623 (m-10) REVERT: I 74 GLU cc_start: 0.7158 (mp0) cc_final: 0.6797 (mp0) REVERT: I 79 LEU cc_start: 0.7715 (mt) cc_final: 0.7491 (mt) REVERT: I 106 LEU cc_start: 0.8421 (tp) cc_final: 0.8149 (tp) REVERT: I 108 ASN cc_start: 0.7372 (m110) cc_final: 0.7162 (m110) REVERT: J 12 ASP cc_start: 0.7219 (p0) cc_final: 0.6850 (p0) REVERT: J 13 LEU cc_start: 0.8610 (pp) cc_final: 0.7650 (pp) REVERT: J 17 LYS cc_start: 0.8339 (mttm) cc_final: 0.7894 (mttm) REVERT: J 29 CYS cc_start: 0.7880 (m) cc_final: 0.7093 (p) REVERT: J 35 GLU cc_start: 0.6696 (mp0) cc_final: 0.6389 (mp0) REVERT: J 53 GLU cc_start: 0.7346 (mm-30) cc_final: 0.7047 (mm-30) REVERT: J 77 LYS cc_start: 0.7485 (tttt) cc_final: 0.7031 (ttpp) REVERT: J 79 LEU cc_start: 0.7499 (mt) cc_final: 0.6983 (mt) REVERT: J 101 ASP cc_start: 0.7616 (t70) cc_final: 0.7238 (t0) REVERT: J 104 LEU cc_start: 0.8067 (mt) cc_final: 0.7819 (mt) REVERT: J 107 ARG cc_start: 0.8058 (tpp-160) cc_final: 0.7470 (tpp-160) REVERT: J 108 ASN cc_start: 0.7583 (m-40) cc_final: 0.7320 (m-40) REVERT: J 110 LYS cc_start: 0.7869 (tttp) cc_final: 0.7416 (ttpt) REVERT: K 15 GLU cc_start: 0.7773 (mt-10) cc_final: 0.7562 (mt-10) REVERT: K 18 LYS cc_start: 0.8212 (mtmt) cc_final: 0.7891 (mtmt) REVERT: K 22 GLU cc_start: 0.8184 (tp30) cc_final: 0.7935 (tp30) REVERT: K 32 ILE cc_start: 0.7211 (mt) cc_final: 0.6807 (tt) REVERT: K 49 ARG cc_start: 0.5740 (ttp80) cc_final: 0.5488 (ttp80) REVERT: K 67 LYS cc_start: 0.8470 (tttt) cc_final: 0.7928 (ttpt) REVERT: K 87 ARG cc_start: 0.7921 (ttp80) cc_final: 0.7305 (ttp80) REVERT: K 105 LYS cc_start: 0.7735 (mmmt) cc_final: 0.7297 (mmmt) REVERT: K 107 ARG cc_start: 0.7906 (tpp-160) cc_final: 0.7602 (tpp-160) REVERT: K 115 LYS cc_start: 0.6551 (pttt) cc_final: 0.6091 (pttm) REVERT: L 13 LEU cc_start: 0.8964 (mp) cc_final: 0.8693 (mm) REVERT: L 24 LEU cc_start: 0.8494 (tp) cc_final: 0.8294 (tp) REVERT: L 53 GLU cc_start: 0.6991 (tp30) cc_final: 0.6701 (tp30) REVERT: L 67 LYS cc_start: 0.8161 (tttt) cc_final: 0.7372 (mtmt) REVERT: L 87 ARG cc_start: 0.7737 (tmt-80) cc_final: 0.7342 (tmt-80) REVERT: L 88 ARG cc_start: 0.7513 (tpp80) cc_final: 0.7046 (tpp80) REVERT: L 99 ILE cc_start: 0.7731 (pt) cc_final: 0.7483 (mt) REVERT: L 101 ASP cc_start: 0.7637 (t0) cc_final: 0.6905 (m-30) REVERT: L 102 GLU cc_start: 0.7160 (mp0) cc_final: 0.6809 (mp0) REVERT: L 104 LEU cc_start: 0.7949 (mt) cc_final: 0.7618 (mt) REVERT: L 105 LYS cc_start: 0.7869 (mmmt) cc_final: 0.7535 (mmmt) REVERT: L 107 ARG cc_start: 0.8315 (tpp-160) cc_final: 0.8060 (tpp-160) REVERT: M 13 LEU cc_start: 0.8437 (pp) cc_final: 0.7597 (mm) REVERT: M 15 GLU cc_start: 0.7292 (mt-10) cc_final: 0.6861 (mt-10) REVERT: M 17 LYS cc_start: 0.8525 (mttp) cc_final: 0.8211 (mttp) REVERT: M 18 LYS cc_start: 0.8250 (mtmt) cc_final: 0.7840 (mtmt) REVERT: M 35 GLU cc_start: 0.7120 (mp0) cc_final: 0.6820 (mp0) REVERT: M 38 PHE cc_start: 0.6253 (m-80) cc_final: 0.5524 (m-80) REVERT: M 67 LYS cc_start: 0.8138 (tttt) cc_final: 0.7619 (ttmt) REVERT: M 88 ARG cc_start: 0.7311 (ttm-80) cc_final: 0.6926 (ttm-80) REVERT: M 101 ASP cc_start: 0.7186 (m-30) cc_final: 0.6645 (m-30) REVERT: M 104 LEU cc_start: 0.7991 (mt) cc_final: 0.7357 (mt) REVERT: M 108 ASN cc_start: 0.7942 (m-40) cc_final: 0.7322 (m-40) REVERT: N 13 LEU cc_start: 0.8423 (pp) cc_final: 0.7448 (pp) REVERT: N 15 GLU cc_start: 0.7605 (mt-10) cc_final: 0.7322 (mt-10) REVERT: N 17 LYS cc_start: 0.8446 (mttp) cc_final: 0.8140 (mttp) REVERT: N 29 CYS cc_start: 0.7009 (m) cc_final: 0.6067 (p) REVERT: N 49 ARG cc_start: 0.6321 (ttt-90) cc_final: 0.6102 (ttt-90) REVERT: N 50 GLU cc_start: 0.6512 (tt0) cc_final: 0.6229 (tt0) REVERT: N 61 SER cc_start: 0.8051 (t) cc_final: 0.6524 (t) REVERT: N 67 LYS cc_start: 0.7891 (tttt) cc_final: 0.7056 (ttpt) REVERT: N 80 ASP cc_start: 0.8339 (m-30) cc_final: 0.8137 (m-30) REVERT: N 84 GLU cc_start: 0.6804 (tp30) cc_final: 0.6084 (tp30) REVERT: N 88 ARG cc_start: 0.7263 (mtt-85) cc_final: 0.6942 (mtt-85) REVERT: N 105 LYS cc_start: 0.8215 (mmmt) cc_final: 0.7668 (mmmt) REVERT: N 106 LEU cc_start: 0.8719 (tp) cc_final: 0.8512 (tp) REVERT: N 107 ARG cc_start: 0.8111 (tpp-160) cc_final: 0.7846 (tpp-160) REVERT: O 13 LEU cc_start: 0.8339 (pp) cc_final: 0.8135 (pp) REVERT: O 38 PHE cc_start: 0.5606 (m-10) cc_final: 0.5126 (m-80) REVERT: O 42 ARG cc_start: 0.8323 (tmt-80) cc_final: 0.8076 (tmt-80) REVERT: O 48 SER cc_start: 0.6518 (t) cc_final: 0.5731 (t) REVERT: O 50 GLU cc_start: 0.6753 (tt0) cc_final: 0.5835 (tt0) REVERT: O 51 ASP cc_start: 0.7709 (m-30) cc_final: 0.7364 (m-30) REVERT: O 53 GLU cc_start: 0.7348 (mm-30) cc_final: 0.6855 (mm-30) REVERT: O 67 LYS cc_start: 0.7488 (tttt) cc_final: 0.6980 (mtpp) REVERT: O 88 ARG cc_start: 0.6693 (ttm110) cc_final: 0.6410 (ttm170) REVERT: O 107 ARG cc_start: 0.7568 (mmp-170) cc_final: 0.7271 (mmp-170) REVERT: P 15 GLU cc_start: 0.7538 (mt-10) cc_final: 0.7307 (mt-10) REVERT: P 17 LYS cc_start: 0.8537 (mmtp) cc_final: 0.8308 (mmtp) REVERT: P 42 ARG cc_start: 0.8208 (tmt-80) cc_final: 0.7937 (tpt90) REVERT: P 48 SER cc_start: 0.6392 (t) cc_final: 0.6145 (t) REVERT: P 77 LYS cc_start: 0.7790 (tttt) cc_final: 0.7424 (ttmm) REVERT: P 95 LEU cc_start: 0.7355 (tp) cc_final: 0.6973 (tp) REVERT: P 107 ARG cc_start: 0.7893 (tpp-160) cc_final: 0.7510 (tpp-160) REVERT: P 108 ASN cc_start: 0.7813 (m-40) cc_final: 0.7477 (m-40) REVERT: Q 15 GLU cc_start: 0.7876 (mt-10) cc_final: 0.7550 (mt-10) REVERT: Q 22 GLU cc_start: 0.7221 (tp30) cc_final: 0.6833 (tp30) REVERT: Q 24 LEU cc_start: 0.8250 (tp) cc_final: 0.7993 (tp) REVERT: Q 64 ARG cc_start: 0.7455 (mtt180) cc_final: 0.7198 (mtt180) REVERT: Q 67 LYS cc_start: 0.7814 (tttt) cc_final: 0.7089 (mtpp) REVERT: Q 82 LEU cc_start: 0.7364 (mm) cc_final: 0.7107 (mm) REVERT: Q 85 SER cc_start: 0.7887 (m) cc_final: 0.7685 (p) REVERT: Q 86 ILE cc_start: 0.7883 (tt) cc_final: 0.7603 (tt) REVERT: Q 102 GLU cc_start: 0.7907 (mm-30) cc_final: 0.7418 (mm-30) REVERT: Q 107 ARG cc_start: 0.7685 (tpp-160) cc_final: 0.6969 (tpp-160) REVERT: Q 111 LEU cc_start: 0.8106 (mt) cc_final: 0.7736 (mm) REVERT: R 22 GLU cc_start: 0.7542 (tp30) cc_final: 0.7163 (tp30) REVERT: R 36 ARG cc_start: 0.7257 (ttp80) cc_final: 0.7052 (ttp80) REVERT: R 49 ARG cc_start: 0.6219 (ttt-90) cc_final: 0.5838 (ttt-90) REVERT: R 57 CYS cc_start: 0.8099 (t) cc_final: 0.7795 (t) REVERT: R 67 LYS cc_start: 0.8129 (tttt) cc_final: 0.7642 (ttmm) REVERT: R 69 LEU cc_start: 0.7937 (mt) cc_final: 0.7686 (mp) REVERT: R 70 ASP cc_start: 0.7156 (t70) cc_final: 0.6424 (t70) REVERT: R 95 LEU cc_start: 0.6382 (tp) cc_final: 0.5925 (tp) REVERT: R 107 ARG cc_start: 0.7714 (tpp-160) cc_final: 0.7144 (tpp-160) REVERT: R 111 LEU cc_start: 0.7878 (mt) cc_final: 0.7595 (mt) REVERT: S 18 LYS cc_start: 0.8279 (tttp) cc_final: 0.8043 (tttp) REVERT: S 22 GLU cc_start: 0.7778 (tp30) cc_final: 0.7380 (tp30) REVERT: S 37 HIS cc_start: 0.6591 (m170) cc_final: 0.5866 (m170) REVERT: S 38 PHE cc_start: 0.6765 (m-10) cc_final: 0.6525 (m-10) REVERT: S 48 SER cc_start: 0.7081 (t) cc_final: 0.6788 (t) REVERT: S 58 ARG cc_start: 0.6782 (mtm110) cc_final: 0.6499 (mtm110) REVERT: S 105 LYS cc_start: 0.8301 (mmmt) cc_final: 0.7982 (mmmt) REVERT: S 107 ARG cc_start: 0.7588 (tpm170) cc_final: 0.7224 (tpm170) REVERT: S 108 ASN cc_start: 0.8044 (m-40) cc_final: 0.7658 (t0) REVERT: S 110 LYS cc_start: 0.8578 (ttmm) cc_final: 0.8221 (tttt) REVERT: T 12 ASP cc_start: 0.7411 (t0) cc_final: 0.6981 (t0) REVERT: T 16 VAL cc_start: 0.8359 (m) cc_final: 0.8081 (p) REVERT: T 61 SER cc_start: 0.8706 (m) cc_final: 0.8130 (p) REVERT: T 67 LYS cc_start: 0.8238 (ttmm) cc_final: 0.8014 (ttmm) REVERT: T 105 LYS cc_start: 0.8350 (tptt) cc_final: 0.7791 (tptt) REVERT: T 107 ARG cc_start: 0.7677 (tpp-160) cc_final: 0.7028 (tpp-160) REVERT: T 110 LYS cc_start: 0.8745 (tttp) cc_final: 0.8131 (tttt) REVERT: T 112 GLU cc_start: 0.8064 (mm-30) cc_final: 0.7699 (mm-30) REVERT: U 25 ARG cc_start: 0.7307 (tpt-90) cc_final: 0.6592 (tmm160) REVERT: U 41 LEU cc_start: 0.8159 (mp) cc_final: 0.7913 (mp) REVERT: U 48 SER cc_start: 0.7083 (t) cc_final: 0.6749 (p) REVERT: U 101 ASP cc_start: 0.7651 (t0) cc_final: 0.7084 (t0) REVERT: U 102 GLU cc_start: 0.7469 (tp30) cc_final: 0.6948 (tp30) REVERT: U 105 LYS cc_start: 0.8238 (mmmt) cc_final: 0.7567 (mmmt) REVERT: U 107 ARG cc_start: 0.7875 (tpp-160) cc_final: 0.7029 (tpp-160) REVERT: U 108 ASN cc_start: 0.8040 (m-40) cc_final: 0.7809 (t0) REVERT: U 110 LYS cc_start: 0.8678 (ttmt) cc_final: 0.8335 (ttmt) REVERT: V 54 GLU cc_start: 0.7807 (tt0) cc_final: 0.7307 (tt0) REVERT: V 67 LYS cc_start: 0.7899 (ttmm) cc_final: 0.7366 (ttpt) REVERT: V 77 LYS cc_start: 0.8124 (mtmm) cc_final: 0.7829 (mtpp) REVERT: V 89 GLU cc_start: 0.6557 (mp0) cc_final: 0.6285 (mp0) REVERT: V 105 LYS cc_start: 0.8380 (mmmt) cc_final: 0.8110 (mmmt) REVERT: V 107 ARG cc_start: 0.7932 (tpp-160) cc_final: 0.7285 (tpp-160) REVERT: V 110 LYS cc_start: 0.8593 (ptmt) cc_final: 0.8212 (ptmt) outliers start: 3 outliers final: 0 residues processed: 1608 average time/residue: 0.5226 time to fit residues: 1276.7895 Evaluate side-chains 1577 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1577 time to evaluate : 4.442 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 267 optimal weight: 4.9990 chunk 154 optimal weight: 5.9990 chunk 391 optimal weight: 0.7980 chunk 3 optimal weight: 4.9990 chunk 380 optimal weight: 0.0270 chunk 28 optimal weight: 3.9990 chunk 343 optimal weight: 3.9990 chunk 222 optimal weight: 4.9990 chunk 47 optimal weight: 9.9990 chunk 246 optimal weight: 0.9990 chunk 305 optimal weight: 3.9990 overall best weight: 1.9644 ------------------------------------------------------------------------------- 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 ** E 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 113 HIS H 37 HIS ** H 40 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** K 37 HIS ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 23 ASN ** L 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 73 GLN M 37 HIS ** M 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 73 GLN ** P 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 37 HIS ** 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** T 113 HIS U 37 HIS ** U 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 73 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4191 r_free = 0.4191 target = 0.175677 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3728 r_free = 0.3728 target = 0.142524 restraints weight = 67236.571| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3799 r_free = 0.3799 target = 0.147407 restraints weight = 37512.648| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3848 r_free = 0.3848 target = 0.150865 restraints weight = 24019.714| |-----------------------------------------------------------------------------| r_work (final): 0.3826 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6487 moved from start: 0.5504 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 34826 Z= 0.173 Angle : 0.734 11.948 46662 Z= 0.393 Chirality : 0.047 0.256 5478 Planarity : 0.004 0.059 5962 Dihedral : 6.801 85.703 4642 Min Nonbonded Distance : 2.422 Molprobity Statistics. All-atom Clashscore : 14.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.39 % Favored : 91.61 % Rotamer: Outliers : 0.08 % Allowed : 3.04 % Favored : 96.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.52 (0.14), residues: 4136 helix: 0.34 (0.10), residues: 3058 sheet: None (None), residues: 0 loop : -2.21 (0.20), residues: 1078 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP k 54 HIS 0.009 0.001 HIS S 37 PHE 0.029 0.003 PHE S 94 TYR 0.023 0.002 TYR J 27 ARG 0.008 0.001 ARG v 39 Details of bonding type rmsd hydrogen bonds : bond 0.04553 ( 1826) hydrogen bonds : angle 5.19673 ( 5478) SS BOND : bond 0.00213 ( 22) SS BOND : angle 0.68533 ( 44) covalent geometry : bond 0.00343 (34804) covalent geometry : angle 0.73445 (46618) *********************** 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 1642 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1639 time to evaluate : 4.250 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: a 113 MET cc_start: 0.7428 (tpp) cc_final: 0.7189 (tpp) REVERT: b 39 ARG cc_start: 0.8260 (mtt-85) cc_final: 0.7895 (mtt-85) REVERT: b 59 GLU cc_start: 0.7656 (pp20) cc_final: 0.7411 (pp20) REVERT: b 75 GLU cc_start: 0.7010 (mp0) cc_final: 0.6690 (mp0) REVERT: b 79 LEU cc_start: 0.7190 (mt) cc_final: 0.6940 (mt) REVERT: b 85 GLU cc_start: 0.6260 (mm-30) cc_final: 0.6041 (mm-30) REVERT: b 96 MET cc_start: 0.7890 (mtp) cc_final: 0.7543 (mtp) REVERT: c 45 LEU cc_start: 0.8751 (mt) cc_final: 0.8487 (mt) REVERT: c 75 GLU cc_start: 0.6696 (mp0) cc_final: 0.6083 (mp0) REVERT: c 79 LEU cc_start: 0.7282 (mt) cc_final: 0.6966 (mt) REVERT: c 94 LYS cc_start: 0.7937 (mmmt) cc_final: 0.7641 (mmmt) REVERT: c 96 MET cc_start: 0.7574 (mtp) cc_final: 0.7284 (mtp) REVERT: d 75 GLU cc_start: 0.6998 (mp0) cc_final: 0.6590 (mp0) REVERT: d 94 LYS cc_start: 0.8252 (mmtt) cc_final: 0.7891 (mmtt) REVERT: d 96 MET cc_start: 0.7422 (mtp) cc_final: 0.7112 (mtp) REVERT: e 76 GLN cc_start: 0.6014 (mp10) cc_final: 0.5776 (mp10) REVERT: e 90 LEU cc_start: 0.7926 (tp) cc_final: 0.7711 (tp) REVERT: e 94 LYS cc_start: 0.7955 (mmtt) cc_final: 0.7509 (mmtt) REVERT: e 113 MET cc_start: 0.7094 (mmm) cc_final: 0.6670 (mmm) REVERT: f 90 LEU cc_start: 0.7213 (tp) cc_final: 0.6932 (tp) REVERT: f 94 LYS cc_start: 0.8043 (mmtm) cc_final: 0.7775 (mmtm) REVERT: f 96 MET cc_start: 0.7665 (mtm) cc_final: 0.7339 (mtm) REVERT: f 113 MET cc_start: 0.6844 (mmm) cc_final: 0.6281 (mmm) REVERT: g 35 GLU cc_start: 0.7503 (tp30) cc_final: 0.7160 (tp30) REVERT: g 57 LEU cc_start: 0.7856 (tp) cc_final: 0.7655 (tp) REVERT: g 96 MET cc_start: 0.7019 (mtm) cc_final: 0.6723 (mtm) REVERT: g 105 GLU cc_start: 0.8283 (mt-10) cc_final: 0.7987 (mt-10) REVERT: h 35 GLU cc_start: 0.7866 (tp30) cc_final: 0.7352 (tp30) REVERT: i 35 GLU cc_start: 0.7608 (tp30) cc_final: 0.7293 (tp30) REVERT: i 90 LEU cc_start: 0.7497 (tp) cc_final: 0.7257 (tp) REVERT: i 92 LEU cc_start: 0.8515 (tp) cc_final: 0.8260 (tp) REVERT: i 94 LYS cc_start: 0.8001 (mmtm) cc_final: 0.7775 (mmtm) REVERT: i 96 MET cc_start: 0.7171 (mtm) cc_final: 0.6970 (mtm) REVERT: i 105 GLU cc_start: 0.8304 (mt-10) cc_final: 0.8071 (mt-10) REVERT: i 110 LEU cc_start: 0.8345 (mt) cc_final: 0.8091 (mt) REVERT: j 92 LEU cc_start: 0.7655 (tp) cc_final: 0.7440 (tp) REVERT: j 110 LEU cc_start: 0.8482 (mt) cc_final: 0.8155 (mt) REVERT: k 40 ARG cc_start: 0.7953 (tpp80) cc_final: 0.7684 (tpp80) REVERT: k 75 GLU cc_start: 0.7234 (mp0) cc_final: 0.6488 (mp0) REVERT: k 92 LEU cc_start: 0.7662 (tp) cc_final: 0.7300 (tp) REVERT: k 98 GLU cc_start: 0.7071 (mp0) cc_final: 0.6834 (mp0) REVERT: l 37 LEU cc_start: 0.8246 (mt) cc_final: 0.8028 (mt) REVERT: l 40 ARG cc_start: 0.8019 (tpp80) cc_final: 0.7298 (tpp80) REVERT: m 79 LEU cc_start: 0.7759 (mt) cc_final: 0.7493 (mt) REVERT: m 85 GLU cc_start: 0.8150 (mp0) cc_final: 0.7943 (mp0) REVERT: m 94 LYS cc_start: 0.8254 (tptt) cc_final: 0.8012 (tptt) REVERT: n 35 GLU cc_start: 0.7185 (tp30) cc_final: 0.6687 (tp30) REVERT: n 113 MET cc_start: 0.7984 (tpt) cc_final: 0.7315 (tpt) REVERT: o 92 LEU cc_start: 0.7721 (tp) cc_final: 0.7521 (tp) REVERT: o 94 LYS cc_start: 0.7755 (mmtt) cc_final: 0.7525 (mmtt) REVERT: p 113 MET cc_start: 0.8323 (tpt) cc_final: 0.7946 (tpt) REVERT: q 82 LEU cc_start: 0.8175 (mt) cc_final: 0.7917 (mt) REVERT: q 94 LYS cc_start: 0.7887 (mmtt) cc_final: 0.7612 (mmtt) REVERT: r 72 LEU cc_start: 0.7569 (tp) cc_final: 0.7075 (tp) REVERT: r 74 LEU cc_start: 0.7799 (mt) cc_final: 0.7554 (mt) REVERT: r 76 GLN cc_start: 0.6351 (mp10) cc_final: 0.5995 (mp10) REVERT: r 94 LYS cc_start: 0.7906 (mmtt) cc_final: 0.7700 (mmtt) REVERT: r 115 HIS cc_start: 0.6990 (m90) cc_final: 0.6642 (m90) REVERT: s 93 LEU cc_start: 0.8393 (mp) cc_final: 0.8034 (mp) REVERT: s 96 MET cc_start: 0.7777 (mtp) cc_final: 0.7299 (mtm) REVERT: s 113 MET cc_start: 0.7487 (mmm) cc_final: 0.7006 (mmm) REVERT: t 74 LEU cc_start: 0.8133 (mt) cc_final: 0.7841 (mt) REVERT: t 78 SER cc_start: 0.8019 (t) cc_final: 0.7519 (p) REVERT: t 113 MET cc_start: 0.8151 (tpt) cc_final: 0.7563 (tpt) REVERT: u 39 ARG cc_start: 0.7865 (mtt-85) cc_final: 0.7470 (mtt-85) REVERT: u 55 ARG cc_start: 0.6751 (mmm-85) cc_final: 0.6209 (mmm-85) REVERT: u 74 LEU cc_start: 0.7975 (mt) cc_final: 0.7715 (mt) REVERT: u 78 SER cc_start: 0.7052 (p) cc_final: 0.6837 (p) REVERT: u 96 MET cc_start: 0.7864 (mtp) cc_final: 0.7404 (mtp) REVERT: u 113 MET cc_start: 0.7173 (mmm) cc_final: 0.6272 (mmm) REVERT: v 79 LEU cc_start: 0.7077 (mt) cc_final: 0.6828 (mt) REVERT: v 113 MET cc_start: 0.7138 (mmm) cc_final: 0.6467 (mmm) REVERT: A 13 LEU cc_start: 0.7878 (pp) cc_final: 0.7601 (mp) REVERT: A 15 GLU cc_start: 0.7769 (mt-10) cc_final: 0.7373 (mt-10) REVERT: A 23 ASN cc_start: 0.7987 (m-40) cc_final: 0.7680 (m-40) REVERT: A 77 LYS cc_start: 0.7584 (tppp) cc_final: 0.7157 (tppp) REVERT: A 80 ASP cc_start: 0.7770 (m-30) cc_final: 0.7559 (m-30) REVERT: A 85 SER cc_start: 0.8464 (m) cc_final: 0.8190 (t) REVERT: A 102 GLU cc_start: 0.6482 (tp30) cc_final: 0.6185 (tp30) REVERT: A 108 ASN cc_start: 0.8219 (m-40) cc_final: 0.7877 (m-40) REVERT: B 12 ASP cc_start: 0.7579 (p0) cc_final: 0.7034 (p0) REVERT: B 15 GLU cc_start: 0.7550 (mt-10) cc_final: 0.7228 (mt-10) REVERT: B 22 GLU cc_start: 0.7657 (tp30) cc_final: 0.6998 (tp30) REVERT: B 24 LEU cc_start: 0.8535 (tp) cc_final: 0.8135 (mm) REVERT: B 28 LEU cc_start: 0.7281 (tp) cc_final: 0.7070 (tp) REVERT: B 29 CYS cc_start: 0.8232 (m) cc_final: 0.7331 (p) REVERT: B 42 ARG cc_start: 0.7679 (mtp-110) cc_final: 0.6736 (mpt180) REVERT: B 51 ASP cc_start: 0.8374 (m-30) cc_final: 0.7613 (m-30) REVERT: B 52 THR cc_start: 0.8054 (p) cc_final: 0.7787 (p) REVERT: B 106 LEU cc_start: 0.8779 (tp) cc_final: 0.8461 (tp) REVERT: C 28 LEU cc_start: 0.7699 (pp) cc_final: 0.7152 (pp) REVERT: C 29 CYS cc_start: 0.8358 (m) cc_final: 0.7300 (p) REVERT: C 42 ARG cc_start: 0.7683 (mtp-110) cc_final: 0.6954 (mpt180) REVERT: C 48 SER cc_start: 0.7564 (t) cc_final: 0.6897 (t) REVERT: C 51 ASP cc_start: 0.8026 (m-30) cc_final: 0.7627 (m-30) REVERT: C 54 GLU cc_start: 0.7386 (tt0) cc_final: 0.6973 (tt0) REVERT: C 73 GLN cc_start: 0.7444 (mt0) cc_final: 0.7239 (mt0) REVERT: C 74 GLU cc_start: 0.7233 (mt-10) cc_final: 0.6904 (tt0) REVERT: C 89 GLU cc_start: 0.6533 (mp0) cc_final: 0.5985 (mp0) REVERT: C 106 LEU cc_start: 0.8633 (tp) cc_final: 0.8262 (tp) REVERT: C 107 ARG cc_start: 0.7590 (mmp-170) cc_final: 0.7345 (mmp-170) REVERT: C 110 LYS cc_start: 0.8248 (ttmm) cc_final: 0.7472 (ttmm) REVERT: D 15 GLU cc_start: 0.7451 (mt-10) cc_final: 0.7224 (mt-10) REVERT: D 23 ASN cc_start: 0.8080 (m-40) cc_final: 0.7665 (m-40) REVERT: D 35 GLU cc_start: 0.6850 (mp0) cc_final: 0.6613 (mp0) REVERT: D 51 ASP cc_start: 0.7740 (m-30) cc_final: 0.7493 (m-30) REVERT: D 67 LYS cc_start: 0.7590 (tppp) cc_final: 0.7356 (tppp) REVERT: D 70 ASP cc_start: 0.6750 (t0) cc_final: 0.6308 (t0) REVERT: D 87 ARG cc_start: 0.7816 (ttp80) cc_final: 0.7160 (ttp80) REVERT: D 88 ARG cc_start: 0.7429 (tpp80) cc_final: 0.7104 (tpp80) REVERT: D 104 LEU cc_start: 0.7842 (mt) cc_final: 0.7541 (mt) REVERT: D 105 LYS cc_start: 0.7588 (mmmt) cc_final: 0.6930 (mmmt) REVERT: D 107 ARG cc_start: 0.7792 (tpp-160) cc_final: 0.7533 (tpp-160) REVERT: D 108 ASN cc_start: 0.7873 (m-40) cc_final: 0.7407 (m-40) REVERT: E 15 GLU cc_start: 0.7755 (mt-10) cc_final: 0.7329 (mt-10) REVERT: E 16 VAL cc_start: 0.8604 (m) cc_final: 0.8317 (p) REVERT: E 22 GLU cc_start: 0.7197 (tp30) cc_final: 0.6459 (tp30) REVERT: E 23 ASN cc_start: 0.8012 (m-40) cc_final: 0.7787 (m110) REVERT: E 28 LEU cc_start: 0.7887 (tp) cc_final: 0.7625 (tp) REVERT: E 29 CYS cc_start: 0.8008 (m) cc_final: 0.6860 (p) REVERT: E 35 GLU cc_start: 0.7024 (pm20) cc_final: 0.6539 (pm20) REVERT: E 62 ARG cc_start: 0.7351 (ttm170) cc_final: 0.7031 (ttm-80) REVERT: E 70 ASP cc_start: 0.6967 (t0) cc_final: 0.6721 (t70) REVERT: E 80 ASP cc_start: 0.7890 (m-30) cc_final: 0.7621 (m-30) REVERT: E 104 LEU cc_start: 0.7677 (mt) cc_final: 0.7475 (mt) REVERT: E 105 LYS cc_start: 0.7513 (mmmt) cc_final: 0.6888 (mmmt) REVERT: E 107 ARG cc_start: 0.7590 (tpp-160) cc_final: 0.7252 (tpp-160) REVERT: F 18 LYS cc_start: 0.8378 (mtmt) cc_final: 0.7932 (mtmt) REVERT: F 22 GLU cc_start: 0.7401 (mm-30) cc_final: 0.6532 (mm-30) REVERT: F 29 CYS cc_start: 0.7415 (m) cc_final: 0.7075 (p) REVERT: F 38 PHE cc_start: 0.6495 (m-80) cc_final: 0.5842 (m-80) REVERT: F 58 ARG cc_start: 0.7457 (mtm-85) cc_final: 0.6686 (mtt90) REVERT: F 67 LYS cc_start: 0.8175 (tppp) cc_final: 0.7909 (tppp) REVERT: F 84 GLU cc_start: 0.7525 (tp30) cc_final: 0.7088 (tp30) REVERT: F 98 LYS cc_start: 0.7609 (mtpp) cc_final: 0.7359 (mptt) REVERT: F 99 ILE cc_start: 0.7735 (pt) cc_final: 0.7439 (mt) REVERT: F 105 LYS cc_start: 0.7950 (mmmt) cc_final: 0.7279 (mmmt) REVERT: F 107 ARG cc_start: 0.7633 (tpp-160) cc_final: 0.7159 (tpp-160) REVERT: F 111 LEU cc_start: 0.8268 (mt) cc_final: 0.7769 (tt) REVERT: G 37 HIS cc_start: 0.7413 (m90) cc_final: 0.6801 (m170) REVERT: G 49 ARG cc_start: 0.5910 (ttt90) cc_final: 0.5335 (ttt90) REVERT: G 58 ARG cc_start: 0.7606 (ptp-110) cc_final: 0.7310 (ptp-170) REVERT: G 88 ARG cc_start: 0.6613 (mtt-85) cc_final: 0.6087 (mtt-85) REVERT: G 99 ILE cc_start: 0.7689 (pt) cc_final: 0.7428 (mt) REVERT: G 108 ASN cc_start: 0.7644 (m-40) cc_final: 0.7135 (m-40) REVERT: G 112 GLU cc_start: 0.7564 (mm-30) cc_final: 0.7238 (mm-30) REVERT: H 29 CYS cc_start: 0.7138 (m) cc_final: 0.6486 (p) REVERT: H 35 GLU cc_start: 0.7127 (pm20) cc_final: 0.6788 (pm20) REVERT: H 36 ARG cc_start: 0.7612 (ptp90) cc_final: 0.6903 (ptp90) REVERT: H 51 ASP cc_start: 0.7763 (m-30) cc_final: 0.7400 (m-30) REVERT: H 52 THR cc_start: 0.7835 (p) cc_final: 0.7312 (p) REVERT: H 53 GLU cc_start: 0.6974 (mp0) cc_final: 0.6224 (mp0) REVERT: H 74 GLU cc_start: 0.7095 (mt-10) cc_final: 0.6828 (mt-10) REVERT: H 107 ARG cc_start: 0.7357 (tpp-160) cc_final: 0.6860 (tpp-160) REVERT: H 108 ASN cc_start: 0.7347 (m-40) cc_final: 0.6782 (m-40) REVERT: I 12 ASP cc_start: 0.6719 (p0) cc_final: 0.6504 (p0) REVERT: I 13 LEU cc_start: 0.7772 (pp) cc_final: 0.7452 (pp) REVERT: I 22 GLU cc_start: 0.7959 (tp30) cc_final: 0.7722 (tp30) REVERT: I 71 TYR cc_start: 0.7743 (m-80) cc_final: 0.7415 (m-10) REVERT: I 74 GLU cc_start: 0.7183 (mp0) cc_final: 0.6877 (mp0) REVERT: I 79 LEU cc_start: 0.7773 (mt) cc_final: 0.7488 (mt) REVERT: I 106 LEU cc_start: 0.8504 (tp) cc_final: 0.8213 (tp) REVERT: J 12 ASP cc_start: 0.7377 (p0) cc_final: 0.6987 (p0) REVERT: J 13 LEU cc_start: 0.8608 (pp) cc_final: 0.7858 (pp) REVERT: J 17 LYS cc_start: 0.8328 (mttm) cc_final: 0.7928 (mttm) REVERT: J 29 CYS cc_start: 0.7914 (m) cc_final: 0.7447 (p) REVERT: J 47 LEU cc_start: 0.6468 (tp) cc_final: 0.6193 (mp) REVERT: J 48 SER cc_start: 0.6146 (t) cc_final: 0.5618 (p) REVERT: J 53 GLU cc_start: 0.7375 (mm-30) cc_final: 0.7105 (mm-30) REVERT: J 77 LYS cc_start: 0.7670 (tttt) cc_final: 0.7076 (ttpp) REVERT: J 79 LEU cc_start: 0.7671 (mt) cc_final: 0.7206 (mt) REVERT: J 101 ASP cc_start: 0.7754 (t70) cc_final: 0.7478 (t0) REVERT: J 107 ARG cc_start: 0.8091 (tpp-160) cc_final: 0.7715 (tpp-160) REVERT: J 110 LYS cc_start: 0.7920 (tttp) cc_final: 0.6708 (tttt) REVERT: K 12 ASP cc_start: 0.7280 (p0) cc_final: 0.7066 (p0) REVERT: K 18 LYS cc_start: 0.8272 (mtmt) cc_final: 0.7918 (mtmt) REVERT: K 22 GLU cc_start: 0.8217 (tp30) cc_final: 0.7954 (tp30) REVERT: K 29 CYS cc_start: 0.7742 (m) cc_final: 0.6728 (p) REVERT: K 67 LYS cc_start: 0.8494 (tttt) cc_final: 0.8027 (ttpt) REVERT: K 87 ARG cc_start: 0.7901 (ttp80) cc_final: 0.7279 (ttp80) REVERT: K 105 LYS cc_start: 0.7874 (mmmt) cc_final: 0.7513 (mmmt) REVERT: K 107 ARG cc_start: 0.7823 (tpp-160) cc_final: 0.7622 (tpp-160) REVERT: L 13 LEU cc_start: 0.8998 (mp) cc_final: 0.8780 (mm) REVERT: L 24 LEU cc_start: 0.8581 (tp) cc_final: 0.8356 (tp) REVERT: L 53 GLU cc_start: 0.7008 (tp30) cc_final: 0.6689 (tp30) REVERT: L 67 LYS cc_start: 0.8125 (tttt) cc_final: 0.7299 (mtmt) REVERT: L 87 ARG cc_start: 0.7796 (tmt-80) cc_final: 0.7310 (tmt-80) REVERT: L 88 ARG cc_start: 0.7483 (tpp80) cc_final: 0.7166 (tpp80) REVERT: L 99 ILE cc_start: 0.7589 (pt) cc_final: 0.7378 (mt) REVERT: L 101 ASP cc_start: 0.7825 (t0) cc_final: 0.7086 (m-30) REVERT: L 102 GLU cc_start: 0.7185 (mp0) cc_final: 0.6785 (mp0) REVERT: L 104 LEU cc_start: 0.7915 (mt) cc_final: 0.7558 (mt) REVERT: L 105 LYS cc_start: 0.8008 (mmmt) cc_final: 0.7720 (mmmt) REVERT: M 13 LEU cc_start: 0.8407 (pp) cc_final: 0.7725 (mm) REVERT: M 15 GLU cc_start: 0.7364 (mt-10) cc_final: 0.7104 (mt-10) REVERT: M 17 LYS cc_start: 0.8590 (mttp) cc_final: 0.8332 (mttp) REVERT: M 18 LYS cc_start: 0.8239 (mtmt) cc_final: 0.7814 (mtmt) REVERT: M 38 PHE cc_start: 0.6359 (m-80) cc_final: 0.5463 (m-80) REVERT: M 67 LYS cc_start: 0.8111 (tttt) cc_final: 0.7539 (ttpt) REVERT: M 88 ARG cc_start: 0.7372 (ttm-80) cc_final: 0.6809 (ttm-80) REVERT: M 101 ASP cc_start: 0.7550 (m-30) cc_final: 0.7202 (m-30) REVERT: M 104 LEU cc_start: 0.7939 (mt) cc_final: 0.7707 (mt) REVERT: M 107 ARG cc_start: 0.8142 (tpp-160) cc_final: 0.7606 (tpp-160) REVERT: N 13 LEU cc_start: 0.8437 (pp) cc_final: 0.7422 (pp) REVERT: N 15 GLU cc_start: 0.7560 (mt-10) cc_final: 0.7319 (mt-10) REVERT: N 17 LYS cc_start: 0.8416 (mttp) cc_final: 0.8121 (mttp) REVERT: N 29 CYS cc_start: 0.6920 (m) cc_final: 0.6127 (p) REVERT: N 48 SER cc_start: 0.6581 (t) cc_final: 0.5729 (t) REVERT: N 49 ARG cc_start: 0.6329 (ttt-90) cc_final: 0.6105 (ttt-90) REVERT: N 50 GLU cc_start: 0.6736 (tt0) cc_final: 0.5823 (tt0) REVERT: N 51 ASP cc_start: 0.7397 (m-30) cc_final: 0.7036 (m-30) REVERT: N 67 LYS cc_start: 0.7997 (tttt) cc_final: 0.7198 (ttpt) REVERT: N 72 LEU cc_start: 0.8146 (mt) cc_final: 0.7925 (mt) REVERT: N 88 ARG cc_start: 0.7512 (mtt-85) cc_final: 0.6905 (mtt-85) REVERT: N 107 ARG cc_start: 0.8102 (tpp-160) cc_final: 0.6699 (tpp-160) REVERT: N 111 LEU cc_start: 0.8084 (mt) cc_final: 0.7434 (mt) REVERT: O 17 LYS cc_start: 0.8279 (mmtm) cc_final: 0.8029 (mmtm) REVERT: O 38 PHE cc_start: 0.5900 (m-10) cc_final: 0.5376 (m-80) REVERT: O 42 ARG cc_start: 0.8482 (tmt-80) cc_final: 0.8212 (tmt-80) REVERT: O 48 SER cc_start: 0.6488 (t) cc_final: 0.5762 (t) REVERT: O 51 ASP cc_start: 0.7728 (m-30) cc_final: 0.7429 (m-30) REVERT: O 53 GLU cc_start: 0.7403 (mm-30) cc_final: 0.6897 (mm-30) REVERT: O 67 LYS cc_start: 0.7605 (tttt) cc_final: 0.7000 (mtpp) REVERT: O 88 ARG cc_start: 0.6976 (ttm110) cc_final: 0.6367 (ttm170) REVERT: O 101 ASP cc_start: 0.7578 (t70) cc_final: 0.7361 (t70) REVERT: P 15 GLU cc_start: 0.7578 (mt-10) cc_final: 0.7356 (mt-10) REVERT: P 48 SER cc_start: 0.6638 (t) cc_final: 0.6435 (t) REVERT: P 49 ARG cc_start: 0.6079 (ttt180) cc_final: 0.5745 (ttt180) REVERT: P 53 GLU cc_start: 0.7099 (mp0) cc_final: 0.6631 (mp0) REVERT: P 64 ARG cc_start: 0.7307 (mpp80) cc_final: 0.6658 (mtm-85) REVERT: P 70 ASP cc_start: 0.6926 (t0) cc_final: 0.6491 (t0) REVERT: P 77 LYS cc_start: 0.7856 (tttt) cc_final: 0.7497 (ttmm) REVERT: P 101 ASP cc_start: 0.7963 (t0) cc_final: 0.7586 (t70) REVERT: P 107 ARG cc_start: 0.7885 (tpp-160) cc_final: 0.7417 (tpp-160) REVERT: Q 15 GLU cc_start: 0.7904 (mt-10) cc_final: 0.7465 (mt-10) REVERT: Q 22 GLU cc_start: 0.7168 (tp30) cc_final: 0.6810 (tp30) REVERT: Q 54 GLU cc_start: 0.6836 (tm-30) cc_final: 0.6497 (tm-30) REVERT: Q 55 ILE cc_start: 0.7634 (mm) cc_final: 0.7432 (mm) REVERT: Q 64 ARG cc_start: 0.7594 (mtt180) cc_final: 0.6739 (mtt180) REVERT: Q 101 ASP cc_start: 0.8157 (t70) cc_final: 0.7919 (t0) REVERT: Q 102 GLU cc_start: 0.7991 (mm-30) cc_final: 0.7582 (mm-30) REVERT: Q 107 ARG cc_start: 0.7938 (tpp-160) cc_final: 0.7441 (tpp-160) REVERT: Q 108 ASN cc_start: 0.8234 (m110) cc_final: 0.8011 (m110) REVERT: Q 111 LEU cc_start: 0.8132 (mt) cc_final: 0.7351 (mm) REVERT: R 22 GLU cc_start: 0.7563 (tp30) cc_final: 0.7184 (tp30) REVERT: R 24 LEU cc_start: 0.8329 (tp) cc_final: 0.8112 (tp) REVERT: R 36 ARG cc_start: 0.7258 (ttp80) cc_final: 0.7019 (ttp80) REVERT: R 37 HIS cc_start: 0.6548 (t-90) cc_final: 0.4464 (t-90) REVERT: R 49 ARG cc_start: 0.6403 (ttt-90) cc_final: 0.5992 (ttt-90) REVERT: R 67 LYS cc_start: 0.8207 (tttt) cc_final: 0.7516 (mtpp) REVERT: R 69 LEU cc_start: 0.7976 (mt) cc_final: 0.7726 (mp) REVERT: R 71 TYR cc_start: 0.7521 (m-80) cc_final: 0.7314 (m-80) REVERT: R 74 GLU cc_start: 0.6431 (tp30) cc_final: 0.6150 (tp30) REVERT: R 83 VAL cc_start: 0.7726 (t) cc_final: 0.7338 (t) REVERT: R 88 ARG cc_start: 0.6805 (ttm-80) cc_final: 0.6586 (ttm-80) REVERT: R 95 LEU cc_start: 0.6476 (tp) cc_final: 0.6036 (tp) REVERT: R 107 ARG cc_start: 0.7693 (tpp-160) cc_final: 0.7223 (tpp-160) REVERT: S 18 LYS cc_start: 0.8291 (tttp) cc_final: 0.7868 (ttmm) REVERT: S 22 GLU cc_start: 0.7836 (tp30) cc_final: 0.7434 (tp30) REVERT: S 36 ARG cc_start: 0.7550 (ptt-90) cc_final: 0.6999 (ptt-90) REVERT: S 37 HIS cc_start: 0.6607 (m170) cc_final: 0.6101 (m-70) REVERT: S 38 PHE cc_start: 0.6883 (m-10) cc_final: 0.6587 (m-10) REVERT: S 58 ARG cc_start: 0.6815 (mtm110) cc_final: 0.6588 (mtm110) REVERT: S 105 LYS cc_start: 0.8354 (mmmt) cc_final: 0.8022 (mmmt) REVERT: S 107 ARG cc_start: 0.7540 (tpm170) cc_final: 0.7099 (tpm170) REVERT: S 108 ASN cc_start: 0.8109 (m-40) cc_final: 0.7838 (t0) REVERT: S 110 LYS cc_start: 0.8621 (ttmm) cc_final: 0.8006 (tttt) REVERT: T 12 ASP cc_start: 0.7551 (t0) cc_final: 0.6237 (t0) REVERT: T 16 VAL cc_start: 0.8479 (m) cc_final: 0.8171 (p) REVERT: T 29 CYS cc_start: 0.7957 (p) cc_final: 0.7311 (t) REVERT: T 60 SER cc_start: 0.8097 (t) cc_final: 0.7410 (t) REVERT: T 61 SER cc_start: 0.8601 (m) cc_final: 0.7981 (p) REVERT: T 105 LYS cc_start: 0.8325 (tptt) cc_final: 0.7922 (tptt) REVERT: T 107 ARG cc_start: 0.7689 (tpp-160) cc_final: 0.7079 (tpp-160) REVERT: T 110 LYS cc_start: 0.8765 (tttp) cc_final: 0.8153 (tttt) REVERT: T 112 GLU cc_start: 0.8042 (mm-30) cc_final: 0.7709 (mm-30) REVERT: U 17 LYS cc_start: 0.8502 (mttt) cc_final: 0.8278 (mtpp) REVERT: U 22 GLU cc_start: 0.7889 (tp30) cc_final: 0.7649 (tp30) REVERT: U 25 ARG cc_start: 0.7415 (tpt-90) cc_final: 0.6679 (tmm160) REVERT: U 52 THR cc_start: 0.7946 (p) cc_final: 0.7724 (t) REVERT: U 64 ARG cc_start: 0.8044 (mtm180) cc_final: 0.7708 (mtm180) REVERT: U 73 GLN cc_start: 0.7232 (mt0) cc_final: 0.6976 (mt0) REVERT: U 101 ASP cc_start: 0.7817 (t0) cc_final: 0.7291 (t0) REVERT: U 102 GLU cc_start: 0.7732 (tp30) cc_final: 0.7163 (tp30) REVERT: U 105 LYS cc_start: 0.8310 (mmmt) cc_final: 0.7618 (mmmt) REVERT: U 107 ARG cc_start: 0.7889 (tpp-160) cc_final: 0.7008 (tpp-160) REVERT: U 108 ASN cc_start: 0.8137 (m-40) cc_final: 0.7907 (t0) REVERT: U 110 LYS cc_start: 0.8700 (ttmt) cc_final: 0.8347 (ttmt) REVERT: V 28 LEU cc_start: 0.8444 (tp) cc_final: 0.8076 (tp) REVERT: V 36 ARG cc_start: 0.7542 (ptp90) cc_final: 0.6934 (ptp90) REVERT: V 67 LYS cc_start: 0.8067 (ttmm) cc_final: 0.7549 (ttpt) REVERT: V 75 ASN cc_start: 0.8450 (t0) cc_final: 0.8148 (t0) REVERT: V 77 LYS cc_start: 0.8277 (mtmm) cc_final: 0.7864 (mtpp) REVERT: V 89 GLU cc_start: 0.6760 (mp0) cc_final: 0.6275 (mp0) REVERT: V 104 LEU cc_start: 0.8521 (mt) cc_final: 0.8240 (mt) REVERT: V 107 ARG cc_start: 0.7915 (tpp-160) cc_final: 0.7226 (tpp-160) REVERT: V 110 LYS cc_start: 0.8472 (ptmt) cc_final: 0.8083 (ptmt) outliers start: 3 outliers final: 0 residues processed: 1640 average time/residue: 0.5314 time to fit residues: 1327.2121 Evaluate side-chains 1604 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1604 time to evaluate : 4.570 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 316 optimal weight: 1.9990 chunk 38 optimal weight: 20.0000 chunk 200 optimal weight: 1.9990 chunk 71 optimal weight: 0.4980 chunk 123 optimal weight: 10.0000 chunk 155 optimal weight: 7.9990 chunk 325 optimal weight: 3.9990 chunk 111 optimal weight: 1.9990 chunk 80 optimal weight: 20.0000 chunk 37 optimal weight: 0.9980 chunk 291 optimal weight: 3.9990 overall best weight: 1.4986 ------------------------------------------------------------------------------- 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** H 37 HIS ** H 40 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 ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 37 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 73 GLN ** 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 ** 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 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 = 0.4207 r_free = 0.4207 target = 0.177669 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3752 r_free = 0.3752 target = 0.144763 restraints weight = 67558.240| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3821 r_free = 0.3821 target = 0.149607 restraints weight = 37481.352| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3867 r_free = 0.3867 target = 0.152936 restraints weight = 23866.938| |-----------------------------------------------------------------------------| r_work (final): 0.3842 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6467 moved from start: 0.5787 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 34826 Z= 0.152 Angle : 0.730 8.963 46662 Z= 0.385 Chirality : 0.046 0.255 5478 Planarity : 0.004 0.055 5962 Dihedral : 6.745 86.177 4642 Min Nonbonded Distance : 2.381 Molprobity Statistics. All-atom Clashscore : 13.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.47 % Favored : 92.53 % Rotamer: Outliers : 0.03 % Allowed : 2.09 % Favored : 97.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.51 (0.14), residues: 4136 helix: 0.36 (0.10), residues: 3058 sheet: None (None), residues: 0 loop : -2.24 (0.20), residues: 1078 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.030 0.002 TRP m 54 HIS 0.012 0.001 HIS M 37 PHE 0.028 0.003 PHE k 109 TYR 0.023 0.002 TYR J 27 ARG 0.010 0.001 ARG v 39 Details of bonding type rmsd hydrogen bonds : bond 0.04075 ( 1826) hydrogen bonds : angle 5.22085 ( 5478) SS BOND : bond 0.00274 ( 22) SS BOND : angle 0.85972 ( 44) covalent geometry : bond 0.00305 (34804) covalent geometry : angle 0.72954 (46618) *********************** 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 1631 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1630 time to evaluate : 4.178 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: a 113 MET cc_start: 0.7391 (tpp) cc_final: 0.7186 (tpp) REVERT: b 39 ARG cc_start: 0.8288 (mtt-85) cc_final: 0.7880 (mtt-85) REVERT: b 59 GLU cc_start: 0.7668 (pp20) cc_final: 0.7406 (pp20) REVERT: b 75 GLU cc_start: 0.6995 (mp0) cc_final: 0.6701 (mp0) REVERT: b 79 LEU cc_start: 0.7157 (mt) cc_final: 0.6924 (mt) REVERT: b 85 GLU cc_start: 0.6242 (mm-30) cc_final: 0.6031 (mm-30) REVERT: b 96 MET cc_start: 0.7879 (mtp) cc_final: 0.7502 (mtp) REVERT: c 45 LEU cc_start: 0.8762 (mt) cc_final: 0.8492 (mt) REVERT: c 75 GLU cc_start: 0.6642 (mp0) cc_final: 0.5894 (mp0) REVERT: c 79 LEU cc_start: 0.7306 (mt) cc_final: 0.7006 (mt) REVERT: c 94 LYS cc_start: 0.7947 (mmmt) cc_final: 0.7646 (mmmt) REVERT: c 96 MET cc_start: 0.7533 (mtp) cc_final: 0.7269 (mtp) REVERT: d 75 GLU cc_start: 0.7040 (mp0) cc_final: 0.6583 (mp0) REVERT: d 94 LYS cc_start: 0.8255 (mmtt) cc_final: 0.7895 (mmtt) REVERT: d 96 MET cc_start: 0.7487 (mtp) cc_final: 0.7270 (mtp) REVERT: e 76 GLN cc_start: 0.6092 (mp10) cc_final: 0.5766 (mp10) REVERT: e 90 LEU cc_start: 0.7952 (tp) cc_final: 0.7701 (tp) REVERT: e 94 LYS cc_start: 0.7956 (mmtt) cc_final: 0.7499 (mmtt) REVERT: e 113 MET cc_start: 0.7043 (mmm) cc_final: 0.6644 (mmm) REVERT: f 90 LEU cc_start: 0.7236 (tp) cc_final: 0.6969 (tp) REVERT: f 96 MET cc_start: 0.7726 (mtm) cc_final: 0.7407 (mtm) REVERT: f 113 MET cc_start: 0.6845 (mmm) cc_final: 0.6283 (mmm) REVERT: g 35 GLU cc_start: 0.7527 (tp30) cc_final: 0.7156 (tp30) REVERT: g 57 LEU cc_start: 0.7847 (tp) cc_final: 0.7646 (tp) REVERT: g 96 MET cc_start: 0.7002 (mtm) cc_final: 0.6702 (mtm) REVERT: g 105 GLU cc_start: 0.8276 (mt-10) cc_final: 0.7990 (mt-10) REVERT: h 35 GLU cc_start: 0.7898 (tp30) cc_final: 0.7384 (tp30) REVERT: h 96 MET cc_start: 0.7013 (mtm) cc_final: 0.6754 (mtm) REVERT: i 35 GLU cc_start: 0.7648 (tp30) cc_final: 0.7345 (tp30) REVERT: i 71 CYS cc_start: 0.7645 (p) cc_final: 0.7332 (p) REVERT: i 90 LEU cc_start: 0.7520 (tp) cc_final: 0.7280 (tp) REVERT: i 94 LYS cc_start: 0.7963 (mmtm) cc_final: 0.7636 (mmtm) REVERT: i 96 MET cc_start: 0.7063 (mtm) cc_final: 0.6798 (mtm) REVERT: i 105 GLU cc_start: 0.8287 (mt-10) cc_final: 0.8044 (mt-10) REVERT: j 110 LEU cc_start: 0.8488 (mt) cc_final: 0.8156 (mt) REVERT: k 40 ARG cc_start: 0.7950 (tpp80) cc_final: 0.7483 (tpp80) REVERT: k 72 LEU cc_start: 0.6267 (tp) cc_final: 0.6046 (tp) REVERT: k 75 GLU cc_start: 0.7299 (mp0) cc_final: 0.6716 (mp0) REVERT: k 92 LEU cc_start: 0.7689 (tp) cc_final: 0.7353 (tp) REVERT: k 98 GLU cc_start: 0.7067 (mp0) cc_final: 0.6842 (mp0) REVERT: k 110 LEU cc_start: 0.8347 (mt) cc_final: 0.8108 (mt) REVERT: l 37 LEU cc_start: 0.8244 (mt) cc_final: 0.8028 (mt) REVERT: l 40 ARG cc_start: 0.8005 (tpp80) cc_final: 0.7302 (tpp80) REVERT: m 75 GLU cc_start: 0.7364 (mp0) cc_final: 0.6744 (mp0) REVERT: m 79 LEU cc_start: 0.7833 (mt) cc_final: 0.7587 (mt) REVERT: m 85 GLU cc_start: 0.8163 (mp0) cc_final: 0.7894 (mp0) REVERT: m 94 LYS cc_start: 0.8289 (tptt) cc_final: 0.8016 (tptt) REVERT: n 35 GLU cc_start: 0.7169 (tp30) cc_final: 0.6652 (tp30) REVERT: n 113 MET cc_start: 0.7993 (tpt) cc_final: 0.7343 (tpt) REVERT: p 113 MET cc_start: 0.8238 (tpt) cc_final: 0.7942 (tpt) REVERT: q 94 LYS cc_start: 0.7903 (mmtt) cc_final: 0.7606 (mmtt) REVERT: r 72 LEU cc_start: 0.7389 (tp) cc_final: 0.6719 (tp) REVERT: r 74 LEU cc_start: 0.7797 (mt) cc_final: 0.7520 (mt) REVERT: r 76 GLN cc_start: 0.6353 (mp10) cc_final: 0.5878 (mp10) REVERT: s 74 LEU cc_start: 0.8000 (mt) cc_final: 0.7788 (mt) REVERT: s 93 LEU cc_start: 0.8409 (mp) cc_final: 0.8077 (mp) REVERT: s 96 MET cc_start: 0.7705 (mtp) cc_final: 0.7245 (ptp) REVERT: s 113 MET cc_start: 0.7533 (mmm) cc_final: 0.7029 (mmm) REVERT: t 74 LEU cc_start: 0.8137 (mt) cc_final: 0.7885 (mt) REVERT: t 78 SER cc_start: 0.7942 (t) cc_final: 0.7507 (p) REVERT: t 113 MET cc_start: 0.8092 (tpt) cc_final: 0.7595 (tpt) REVERT: u 39 ARG cc_start: 0.7838 (mtt-85) cc_final: 0.7403 (mtt-85) REVERT: u 55 ARG cc_start: 0.6837 (mmm-85) cc_final: 0.6375 (mmm-85) REVERT: u 96 MET cc_start: 0.7856 (mtp) cc_final: 0.7383 (mtp) REVERT: u 113 MET cc_start: 0.7195 (mmm) cc_final: 0.6317 (mmm) REVERT: v 55 ARG cc_start: 0.7113 (mmm-85) cc_final: 0.6860 (mmm-85) REVERT: v 79 LEU cc_start: 0.7065 (mt) cc_final: 0.6860 (mt) REVERT: v 113 MET cc_start: 0.7141 (mmm) cc_final: 0.6651 (mmm) REVERT: A 13 LEU cc_start: 0.7828 (pp) cc_final: 0.7536 (mp) REVERT: A 15 GLU cc_start: 0.7725 (mt-10) cc_final: 0.7384 (mt-10) REVERT: A 18 LYS cc_start: 0.8376 (ttmm) cc_final: 0.8138 (ttmm) REVERT: A 23 ASN cc_start: 0.7953 (m-40) cc_final: 0.7702 (m-40) REVERT: A 69 LEU cc_start: 0.8098 (mp) cc_final: 0.7877 (mp) REVERT: A 74 GLU cc_start: 0.7363 (mt-10) cc_final: 0.7085 (mt-10) REVERT: A 77 LYS cc_start: 0.7603 (tppp) cc_final: 0.7195 (tppt) REVERT: A 80 ASP cc_start: 0.7739 (m-30) cc_final: 0.7490 (m-30) REVERT: A 85 SER cc_start: 0.8349 (m) cc_final: 0.7936 (t) REVERT: A 102 GLU cc_start: 0.6548 (tp30) cc_final: 0.6262 (tp30) REVERT: A 108 ASN cc_start: 0.8159 (m-40) cc_final: 0.7811 (m-40) REVERT: B 12 ASP cc_start: 0.7642 (p0) cc_final: 0.7141 (p0) REVERT: B 15 GLU cc_start: 0.7446 (mt-10) cc_final: 0.7183 (mt-10) REVERT: B 22 GLU cc_start: 0.7707 (tp30) cc_final: 0.7086 (tp30) REVERT: B 29 CYS cc_start: 0.8192 (m) cc_final: 0.7300 (p) REVERT: B 48 SER cc_start: 0.7569 (t) cc_final: 0.7337 (t) REVERT: B 67 LYS cc_start: 0.7214 (mtmt) cc_final: 0.6939 (mtpt) REVERT: B 73 GLN cc_start: 0.7326 (mt0) cc_final: 0.7094 (mt0) REVERT: B 74 GLU cc_start: 0.7378 (mt-10) cc_final: 0.7012 (mp0) REVERT: B 88 ARG cc_start: 0.7061 (mtt-85) cc_final: 0.6416 (mtt-85) REVERT: B 106 LEU cc_start: 0.8748 (tp) cc_final: 0.8425 (tp) REVERT: C 28 LEU cc_start: 0.7814 (pp) cc_final: 0.7448 (pp) REVERT: C 29 CYS cc_start: 0.8235 (m) cc_final: 0.7232 (p) REVERT: C 42 ARG cc_start: 0.7605 (mtp-110) cc_final: 0.7174 (mpt180) REVERT: C 53 GLU cc_start: 0.7424 (mp0) cc_final: 0.6470 (mp0) REVERT: C 54 GLU cc_start: 0.7568 (tt0) cc_final: 0.7218 (tt0) REVERT: C 56 SER cc_start: 0.8404 (m) cc_final: 0.8196 (m) REVERT: C 70 ASP cc_start: 0.6629 (t0) cc_final: 0.5928 (t70) REVERT: C 73 GLN cc_start: 0.7397 (mt0) cc_final: 0.7102 (mt0) REVERT: C 89 GLU cc_start: 0.6050 (mp0) cc_final: 0.5615 (mp0) REVERT: C 110 LYS cc_start: 0.8203 (ttmm) cc_final: 0.7791 (ttpt) REVERT: D 15 GLU cc_start: 0.7436 (mt-10) cc_final: 0.7217 (mt-10) REVERT: D 27 TYR cc_start: 0.6836 (t80) cc_final: 0.6623 (t80) REVERT: D 35 GLU cc_start: 0.6834 (mp0) cc_final: 0.6614 (mp0) REVERT: D 70 ASP cc_start: 0.6703 (t0) cc_final: 0.6109 (t0) REVERT: D 74 GLU cc_start: 0.7031 (mt-10) cc_final: 0.6768 (mt-10) REVERT: D 77 LYS cc_start: 0.7199 (mmmm) cc_final: 0.6975 (mmmm) REVERT: D 87 ARG cc_start: 0.7744 (ttp80) cc_final: 0.7463 (ttp80) REVERT: D 104 LEU cc_start: 0.7829 (mt) cc_final: 0.7539 (mt) REVERT: D 105 LYS cc_start: 0.7578 (mmmt) cc_final: 0.6910 (mmmt) REVERT: D 107 ARG cc_start: 0.7758 (tpp-160) cc_final: 0.7306 (tpp-160) REVERT: D 108 ASN cc_start: 0.7785 (m-40) cc_final: 0.7232 (m-40) REVERT: E 15 GLU cc_start: 0.7770 (mt-10) cc_final: 0.7397 (mt-10) REVERT: E 16 VAL cc_start: 0.8609 (m) cc_final: 0.8324 (p) REVERT: E 22 GLU cc_start: 0.7292 (tp30) cc_final: 0.6563 (tp30) REVERT: E 23 ASN cc_start: 0.7986 (m-40) cc_final: 0.7731 (m110) REVERT: E 28 LEU cc_start: 0.7906 (tp) cc_final: 0.7566 (tp) REVERT: E 29 CYS cc_start: 0.8089 (m) cc_final: 0.6618 (p) REVERT: E 35 GLU cc_start: 0.7064 (pm20) cc_final: 0.6590 (pm20) REVERT: E 49 ARG cc_start: 0.6932 (ttt-90) cc_final: 0.6289 (ttt-90) REVERT: E 51 ASP cc_start: 0.7843 (m-30) cc_final: 0.7608 (m-30) REVERT: E 53 GLU cc_start: 0.7563 (mp0) cc_final: 0.6761 (mp0) REVERT: E 62 ARG cc_start: 0.7373 (ttm170) cc_final: 0.6953 (ttm-80) REVERT: E 70 ASP cc_start: 0.7011 (t0) cc_final: 0.6778 (t70) REVERT: E 80 ASP cc_start: 0.7945 (m-30) cc_final: 0.7631 (m-30) REVERT: E 105 LYS cc_start: 0.7520 (mmmt) cc_final: 0.6892 (mmmt) REVERT: E 107 ARG cc_start: 0.7545 (tpp-160) cc_final: 0.7078 (tpp-160) REVERT: E 111 LEU cc_start: 0.8236 (mt) cc_final: 0.7922 (mt) REVERT: F 18 LYS cc_start: 0.8328 (mtmt) cc_final: 0.7942 (mtmt) REVERT: F 22 GLU cc_start: 0.7370 (mm-30) cc_final: 0.6527 (mm-30) REVERT: F 29 CYS cc_start: 0.7575 (m) cc_final: 0.6917 (p) REVERT: F 38 PHE cc_start: 0.6441 (m-80) cc_final: 0.5750 (m-80) REVERT: F 49 ARG cc_start: 0.6108 (ttt-90) cc_final: 0.5764 (ttt90) REVERT: F 58 ARG cc_start: 0.7496 (mtm-85) cc_final: 0.7215 (mtt90) REVERT: F 84 GLU cc_start: 0.7594 (tp30) cc_final: 0.7210 (tp30) REVERT: F 99 ILE cc_start: 0.7776 (pt) cc_final: 0.7454 (mt) REVERT: F 105 LYS cc_start: 0.7951 (mmmt) cc_final: 0.7272 (mmmt) REVERT: G 37 HIS cc_start: 0.7507 (m90) cc_final: 0.6972 (m170) REVERT: G 49 ARG cc_start: 0.5818 (ttt90) cc_final: 0.4724 (ttt90) REVERT: G 51 ASP cc_start: 0.7712 (m-30) cc_final: 0.7339 (m-30) REVERT: G 52 THR cc_start: 0.7586 (p) cc_final: 0.7215 (p) REVERT: G 53 GLU cc_start: 0.6924 (mp0) cc_final: 0.6294 (mp0) REVERT: G 58 ARG cc_start: 0.7545 (ptp-110) cc_final: 0.7342 (ptp-170) REVERT: G 69 LEU cc_start: 0.8206 (mp) cc_final: 0.8002 (mp) REVERT: G 88 ARG cc_start: 0.6520 (mtt-85) cc_final: 0.6157 (mtt-85) REVERT: G 99 ILE cc_start: 0.7701 (pt) cc_final: 0.7473 (mt) REVERT: G 108 ASN cc_start: 0.7710 (m-40) cc_final: 0.7051 (m-40) REVERT: G 112 GLU cc_start: 0.7489 (mm-30) cc_final: 0.7214 (mm-30) REVERT: H 22 GLU cc_start: 0.7581 (tp30) cc_final: 0.6826 (tp30) REVERT: H 23 ASN cc_start: 0.8432 (m110) cc_final: 0.8229 (m110) REVERT: H 29 CYS cc_start: 0.7044 (m) cc_final: 0.5945 (p) REVERT: H 58 ARG cc_start: 0.7542 (ptp-110) cc_final: 0.7255 (ptp-110) REVERT: H 74 GLU cc_start: 0.7066 (mt-10) cc_final: 0.6744 (mt-10) REVERT: H 83 VAL cc_start: 0.7950 (t) cc_final: 0.7528 (t) REVERT: H 87 ARG cc_start: 0.7700 (tmt170) cc_final: 0.6554 (ttt90) REVERT: H 88 ARG cc_start: 0.6707 (mtt-85) cc_final: 0.5854 (mtt-85) REVERT: H 107 ARG cc_start: 0.7294 (tpp-160) cc_final: 0.6854 (tpp-160) REVERT: I 12 ASP cc_start: 0.6663 (p0) cc_final: 0.6140 (p0) REVERT: I 13 LEU cc_start: 0.7694 (pp) cc_final: 0.7415 (pp) REVERT: I 15 GLU cc_start: 0.7768 (mt-10) cc_final: 0.7378 (mt-10) REVERT: I 22 GLU cc_start: 0.7902 (tp30) cc_final: 0.7681 (tp30) REVERT: I 28 LEU cc_start: 0.7516 (tp) cc_final: 0.7311 (tp) REVERT: I 71 TYR cc_start: 0.7886 (m-80) cc_final: 0.7680 (m-10) REVERT: I 74 GLU cc_start: 0.7106 (mp0) cc_final: 0.6795 (mp0) REVERT: I 79 LEU cc_start: 0.7803 (mt) cc_final: 0.7491 (mt) REVERT: I 84 GLU cc_start: 0.7253 (tp30) cc_final: 0.7049 (tp30) REVERT: I 106 LEU cc_start: 0.8390 (tp) cc_final: 0.8183 (tp) REVERT: I 107 ARG cc_start: 0.7461 (tpp-160) cc_final: 0.7232 (tpp-160) REVERT: J 12 ASP cc_start: 0.7377 (p0) cc_final: 0.6906 (p0) REVERT: J 13 LEU cc_start: 0.8605 (pp) cc_final: 0.8008 (pp) REVERT: J 15 GLU cc_start: 0.7466 (mt-10) cc_final: 0.7248 (mt-10) REVERT: J 17 LYS cc_start: 0.8392 (mttm) cc_final: 0.8049 (mttm) REVERT: J 48 SER cc_start: 0.6131 (t) cc_final: 0.5807 (p) REVERT: J 53 GLU cc_start: 0.7342 (mm-30) cc_final: 0.7010 (mm-30) REVERT: J 71 TYR cc_start: 0.7858 (m-10) cc_final: 0.7267 (m-80) REVERT: J 77 LYS cc_start: 0.7553 (tttt) cc_final: 0.7054 (ttpp) REVERT: J 79 LEU cc_start: 0.7698 (mt) cc_final: 0.7290 (mt) REVERT: J 101 ASP cc_start: 0.7771 (t70) cc_final: 0.7412 (t0) REVERT: J 104 LEU cc_start: 0.8066 (mt) cc_final: 0.7717 (mt) REVERT: J 107 ARG cc_start: 0.7942 (tpp-160) cc_final: 0.7721 (tpp-160) REVERT: J 108 ASN cc_start: 0.7396 (m110) cc_final: 0.7196 (m110) REVERT: J 110 LYS cc_start: 0.7985 (tttp) cc_final: 0.6677 (tttt) REVERT: K 12 ASP cc_start: 0.7314 (p0) cc_final: 0.6940 (p0) REVERT: K 18 LYS cc_start: 0.8268 (mtmt) cc_final: 0.7898 (mtmt) REVERT: K 22 GLU cc_start: 0.8232 (tp30) cc_final: 0.7903 (tp30) REVERT: K 29 CYS cc_start: 0.7543 (m) cc_final: 0.6465 (p) REVERT: K 49 ARG cc_start: 0.5950 (ttp80) cc_final: 0.5585 (ttp80) REVERT: K 51 ASP cc_start: 0.7753 (m-30) cc_final: 0.7511 (m-30) REVERT: K 67 LYS cc_start: 0.8424 (tttt) cc_final: 0.8088 (ttpt) REVERT: K 87 ARG cc_start: 0.7904 (ttp80) cc_final: 0.7227 (ttp80) REVERT: K 107 ARG cc_start: 0.7926 (tpp-160) cc_final: 0.7499 (tpp-160) REVERT: K 111 LEU cc_start: 0.7359 (mt) cc_final: 0.6731 (mt) REVERT: L 13 LEU cc_start: 0.8977 (mp) cc_final: 0.8682 (mm) REVERT: L 24 LEU cc_start: 0.8629 (tp) cc_final: 0.8367 (tp) REVERT: L 53 GLU cc_start: 0.7018 (tp30) cc_final: 0.6743 (tp30) REVERT: L 67 LYS cc_start: 0.8242 (tttt) cc_final: 0.7408 (mtmt) REVERT: L 87 ARG cc_start: 0.7781 (tmt-80) cc_final: 0.6919 (tmt-80) REVERT: L 88 ARG cc_start: 0.7445 (tpp80) cc_final: 0.6989 (tpp80) REVERT: L 99 ILE cc_start: 0.7820 (pt) cc_final: 0.7521 (mt) REVERT: L 101 ASP cc_start: 0.7874 (t0) cc_final: 0.7065 (m-30) REVERT: L 102 GLU cc_start: 0.7211 (mp0) cc_final: 0.6820 (mp0) REVERT: L 104 LEU cc_start: 0.7921 (mt) cc_final: 0.7560 (mt) REVERT: L 105 LYS cc_start: 0.7931 (mmmt) cc_final: 0.7628 (mmmt) REVERT: L 107 ARG cc_start: 0.8016 (mmp-170) cc_final: 0.7809 (mmp-170) REVERT: L 110 LYS cc_start: 0.8642 (ttpp) cc_final: 0.8183 (ttpt) REVERT: M 13 LEU cc_start: 0.8320 (pp) cc_final: 0.7622 (mm) REVERT: M 15 GLU cc_start: 0.7339 (mt-10) cc_final: 0.7049 (mt-10) REVERT: M 17 LYS cc_start: 0.8606 (mttp) cc_final: 0.8302 (mttp) REVERT: M 18 LYS cc_start: 0.8221 (mtmt) cc_final: 0.7825 (mtmt) REVERT: M 38 PHE cc_start: 0.6150 (m-80) cc_final: 0.5052 (m-80) REVERT: M 42 ARG cc_start: 0.6946 (tmt-80) cc_final: 0.6486 (tpt170) REVERT: M 67 LYS cc_start: 0.8101 (tttt) cc_final: 0.7460 (ttpt) REVERT: M 88 ARG cc_start: 0.7270 (ttm-80) cc_final: 0.6852 (ttm-80) REVERT: M 101 ASP cc_start: 0.7494 (m-30) cc_final: 0.7090 (m-30) REVERT: M 104 LEU cc_start: 0.7928 (mt) cc_final: 0.7669 (mt) REVERT: M 107 ARG cc_start: 0.7979 (tpp-160) cc_final: 0.7580 (tpp-160) REVERT: N 13 LEU cc_start: 0.8442 (pp) cc_final: 0.7464 (pp) REVERT: N 15 GLU cc_start: 0.7565 (mt-10) cc_final: 0.7325 (mt-10) REVERT: N 17 LYS cc_start: 0.8441 (mttp) cc_final: 0.8151 (mttp) REVERT: N 29 CYS cc_start: 0.6845 (m) cc_final: 0.5934 (p) REVERT: N 48 SER cc_start: 0.6534 (t) cc_final: 0.5594 (t) REVERT: N 49 ARG cc_start: 0.6353 (ttt-90) cc_final: 0.6047 (ttt-90) REVERT: N 50 GLU cc_start: 0.6598 (tt0) cc_final: 0.5584 (tt0) REVERT: N 51 ASP cc_start: 0.7432 (m-30) cc_final: 0.7115 (m-30) REVERT: N 67 LYS cc_start: 0.8049 (tttt) cc_final: 0.7179 (ttpt) REVERT: N 70 ASP cc_start: 0.6761 (t0) cc_final: 0.5996 (t0) REVERT: N 77 LYS cc_start: 0.7459 (tttt) cc_final: 0.7250 (ttpp) REVERT: N 84 GLU cc_start: 0.6767 (tp30) cc_final: 0.6090 (tp30) REVERT: N 88 ARG cc_start: 0.7370 (mtt-85) cc_final: 0.6478 (mtt-85) REVERT: N 107 ARG cc_start: 0.8096 (tpp-160) cc_final: 0.6757 (tpp-160) REVERT: N 111 LEU cc_start: 0.8106 (mt) cc_final: 0.7373 (mt) REVERT: O 17 LYS cc_start: 0.8247 (mmtm) cc_final: 0.8011 (mmtm) REVERT: O 38 PHE cc_start: 0.5919 (m-10) cc_final: 0.5535 (m-80) REVERT: O 42 ARG cc_start: 0.8432 (tmt-80) cc_final: 0.8226 (tmt-80) REVERT: O 50 GLU cc_start: 0.6646 (tt0) cc_final: 0.6241 (tt0) REVERT: O 53 GLU cc_start: 0.7392 (mm-30) cc_final: 0.6870 (mm-30) REVERT: O 67 LYS cc_start: 0.7614 (tttt) cc_final: 0.7091 (mtpp) REVERT: O 87 ARG cc_start: 0.7806 (ttp80) cc_final: 0.7485 (tmt-80) REVERT: O 88 ARG cc_start: 0.6771 (ttm110) cc_final: 0.6307 (ttm170) REVERT: O 101 ASP cc_start: 0.7522 (t70) cc_final: 0.7304 (t70) REVERT: P 15 GLU cc_start: 0.7584 (mt-10) cc_final: 0.7342 (mt-10) REVERT: P 70 ASP cc_start: 0.6981 (t0) cc_final: 0.6488 (t0) REVERT: P 77 LYS cc_start: 0.7864 (tttt) cc_final: 0.7499 (ttmm) REVERT: P 101 ASP cc_start: 0.7872 (t0) cc_final: 0.7437 (t70) REVERT: P 107 ARG cc_start: 0.7873 (tpp-160) cc_final: 0.7390 (tpp-160) REVERT: Q 18 LYS cc_start: 0.8718 (tttt) cc_final: 0.8470 (tttm) REVERT: Q 22 GLU cc_start: 0.7074 (tp30) cc_final: 0.6756 (tp30) REVERT: Q 64 ARG cc_start: 0.7525 (mtt180) cc_final: 0.7176 (mtt180) REVERT: Q 101 ASP cc_start: 0.8162 (t70) cc_final: 0.7782 (t0) REVERT: Q 102 GLU cc_start: 0.7909 (mm-30) cc_final: 0.7574 (mm-30) REVERT: Q 107 ARG cc_start: 0.7877 (tpp-160) cc_final: 0.7298 (tpp-160) REVERT: Q 108 ASN cc_start: 0.8207 (m110) cc_final: 0.7917 (m110) REVERT: Q 111 LEU cc_start: 0.8158 (mt) cc_final: 0.7409 (mm) REVERT: R 16 VAL cc_start: 0.8643 (m) cc_final: 0.8363 (p) REVERT: R 22 GLU cc_start: 0.7494 (tp30) cc_final: 0.7111 (tp30) REVERT: R 24 LEU cc_start: 0.8264 (tp) cc_final: 0.8027 (tp) REVERT: R 36 ARG cc_start: 0.7161 (ttp80) cc_final: 0.6908 (ttp80) REVERT: R 37 HIS cc_start: 0.6485 (t-90) cc_final: 0.4091 (t-90) REVERT: R 49 ARG cc_start: 0.6348 (ttt-90) cc_final: 0.5984 (ttt-90) REVERT: R 57 CYS cc_start: 0.8155 (t) cc_final: 0.7948 (t) REVERT: R 67 LYS cc_start: 0.8162 (tttt) cc_final: 0.7468 (mtpp) REVERT: R 69 LEU cc_start: 0.7914 (mt) cc_final: 0.7633 (mp) REVERT: R 74 GLU cc_start: 0.6291 (tp30) cc_final: 0.6069 (tp30) REVERT: R 88 ARG cc_start: 0.6863 (ttm-80) cc_final: 0.6480 (ttm-80) REVERT: R 105 LYS cc_start: 0.8060 (mmmt) cc_final: 0.7691 (mmmt) REVERT: R 107 ARG cc_start: 0.7783 (tpp-160) cc_final: 0.7572 (tpp-160) REVERT: S 18 LYS cc_start: 0.8319 (tttp) cc_final: 0.7930 (ttmm) REVERT: S 22 GLU cc_start: 0.7809 (tp30) cc_final: 0.7366 (tp30) REVERT: S 36 ARG cc_start: 0.7482 (ptt-90) cc_final: 0.7275 (ptt-90) REVERT: S 38 PHE cc_start: 0.6860 (m-10) cc_final: 0.6626 (m-10) REVERT: S 58 ARG cc_start: 0.6724 (mtm110) cc_final: 0.6484 (mtm110) REVERT: S 105 LYS cc_start: 0.8320 (mmmt) cc_final: 0.7993 (mmmt) REVERT: S 107 ARG cc_start: 0.7503 (tpm170) cc_final: 0.7054 (tpm170) REVERT: S 108 ASN cc_start: 0.8114 (m-40) cc_final: 0.7856 (t0) REVERT: S 110 LYS cc_start: 0.8623 (ttmm) cc_final: 0.8011 (tttt) REVERT: T 12 ASP cc_start: 0.7442 (t0) cc_final: 0.5958 (t0) REVERT: T 16 VAL cc_start: 0.8470 (m) cc_final: 0.8201 (p) REVERT: T 23 ASN cc_start: 0.8079 (t0) cc_final: 0.7845 (t0) REVERT: T 29 CYS cc_start: 0.7971 (p) cc_final: 0.7307 (t) REVERT: T 37 HIS cc_start: 0.6080 (m-70) cc_final: 0.5845 (m170) REVERT: T 60 SER cc_start: 0.8124 (t) cc_final: 0.7520 (t) REVERT: T 61 SER cc_start: 0.8647 (m) cc_final: 0.8082 (p) REVERT: T 104 LEU cc_start: 0.8405 (mt) cc_final: 0.8165 (mt) REVERT: T 107 ARG cc_start: 0.7693 (tpp-160) cc_final: 0.7117 (tpp-160) REVERT: T 110 LYS cc_start: 0.8815 (tttp) cc_final: 0.8035 (tttt) REVERT: T 112 GLU cc_start: 0.8108 (mm-30) cc_final: 0.7766 (mm-30) REVERT: U 22 GLU cc_start: 0.7846 (tp30) cc_final: 0.7586 (tp30) REVERT: U 25 ARG cc_start: 0.7370 (tpt-90) cc_final: 0.6697 (tmm160) REVERT: U 64 ARG cc_start: 0.7912 (mtm180) cc_final: 0.7572 (mtm180) REVERT: U 77 LYS cc_start: 0.8187 (ttmm) cc_final: 0.7978 (mtpp) REVERT: U 102 GLU cc_start: 0.7714 (tp30) cc_final: 0.7215 (tp30) REVERT: U 105 LYS cc_start: 0.8288 (mmmt) cc_final: 0.7637 (mmmt) REVERT: U 107 ARG cc_start: 0.7882 (tpp-160) cc_final: 0.7002 (tpp-160) REVERT: U 110 LYS cc_start: 0.8772 (ttmt) cc_final: 0.8428 (ttmt) REVERT: V 36 ARG cc_start: 0.7542 (ptp90) cc_final: 0.6952 (ptp90) REVERT: V 67 LYS cc_start: 0.7987 (ttmm) cc_final: 0.7334 (ttmt) REVERT: V 75 ASN cc_start: 0.8444 (t0) cc_final: 0.8093 (t0) REVERT: V 77 LYS cc_start: 0.8217 (mtmm) cc_final: 0.7807 (mtpp) REVERT: V 89 GLU cc_start: 0.6636 (mp0) cc_final: 0.6160 (mp0) REVERT: V 112 GLU cc_start: 0.7950 (mm-30) cc_final: 0.7430 (mm-30) outliers start: 1 outliers final: 0 residues processed: 1630 average time/residue: 0.5443 time to fit residues: 1354.0178 Evaluate side-chains 1597 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1597 time to evaluate : 4.981 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 29 optimal weight: 6.9990 chunk 118 optimal weight: 7.9990 chunk 391 optimal weight: 2.9990 chunk 212 optimal weight: 0.3980 chunk 200 optimal weight: 6.9990 chunk 358 optimal weight: 6.9990 chunk 256 optimal weight: 1.9990 chunk 251 optimal weight: 0.7980 chunk 162 optimal weight: 0.8980 chunk 193 optimal weight: 3.9990 chunk 250 optimal weight: 1.9990 overall best weight: 1.2184 ------------------------------------------------------------------------------- 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 ** 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 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 108 ASN ** 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 23 ASN ** L 37 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** O 73 GLN ** P 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 73 GLN ** 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 ** 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: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4216 r_free = 0.4216 target = 0.178102 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3766 r_free = 0.3766 target = 0.145226 restraints weight = 66961.473| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3834 r_free = 0.3834 target = 0.150094 restraints weight = 37325.965| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3880 r_free = 0.3880 target = 0.153439 restraints weight = 23819.504| |-----------------------------------------------------------------------------| r_work (final): 0.3857 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6453 moved from start: 0.6012 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= 0.143 Angle : 0.731 12.696 46662 Z= 0.386 Chirality : 0.046 0.285 5478 Planarity : 0.004 0.050 5962 Dihedral : 6.679 86.898 4642 Min Nonbonded Distance : 2.380 Molprobity Statistics. All-atom Clashscore : 13.60 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.03 % Favored : 91.97 % Rotamer: Outliers : 0.03 % Allowed : 1.17 % 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 (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.48 (0.14), residues: 4136 helix: 0.38 (0.10), residues: 3058 sheet: None (None), residues: 0 loop : -2.23 (0.19), residues: 1078 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP g 54 HIS 0.009 0.001 HIS M 37 PHE 0.028 0.002 PHE k 109 TYR 0.021 0.002 TYR E 27 ARG 0.015 0.000 ARG v 39 Details of bonding type rmsd hydrogen bonds : bond 0.04013 ( 1826) hydrogen bonds : angle 5.32214 ( 5478) SS BOND : bond 0.00567 ( 22) SS BOND : angle 0.72888 ( 44) covalent geometry : bond 0.00286 (34804) covalent geometry : angle 0.73130 (46618) *********************** 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 1624 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1623 time to evaluate : 3.933 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: 0.7137 (mp0) cc_final: 0.6721 (mp0) REVERT: a 113 MET cc_start: 0.7451 (tpp) cc_final: 0.7204 (tpp) REVERT: b 39 ARG cc_start: 0.8278 (mtt-85) cc_final: 0.7871 (mtt-85) REVERT: b 59 GLU cc_start: 0.7727 (pp20) cc_final: 0.7429 (pp20) REVERT: b 75 GLU cc_start: 0.7032 (mp0) cc_final: 0.6741 (mp0) REVERT: b 79 LEU cc_start: 0.7154 (mt) cc_final: 0.6899 (mt) REVERT: b 85 GLU cc_start: 0.6255 (mm-30) cc_final: 0.6012 (mm-30) REVERT: b 96 MET cc_start: 0.7914 (mtp) cc_final: 0.7527 (mtp) REVERT: c 45 LEU cc_start: 0.8776 (mt) cc_final: 0.8499 (mt) REVERT: c 75 GLU cc_start: 0.6614 (mp0) cc_final: 0.6016 (mp0) REVERT: c 79 LEU cc_start: 0.7392 (mt) cc_final: 0.7141 (mt) REVERT: c 94 LYS cc_start: 0.7929 (mmmt) cc_final: 0.7611 (mmmt) REVERT: c 96 MET cc_start: 0.7553 (mtp) cc_final: 0.7264 (mtp) REVERT: c 113 MET cc_start: 0.6355 (mmm) cc_final: 0.5729 (mmm) REVERT: d 75 GLU cc_start: 0.7016 (mp0) cc_final: 0.6501 (pm20) REVERT: d 94 LYS cc_start: 0.8273 (mmtt) cc_final: 0.7904 (mmtt) REVERT: d 96 MET cc_start: 0.7463 (mtp) cc_final: 0.7255 (mtp) REVERT: e 98 GLU cc_start: 0.7525 (mt-10) cc_final: 0.7282 (mt-10) REVERT: e 113 MET cc_start: 0.7043 (mmm) cc_final: 0.6646 (mmm) REVERT: f 96 MET cc_start: 0.7705 (mtm) cc_final: 0.7392 (mtm) REVERT: f 113 MET cc_start: 0.6850 (mmm) cc_final: 0.6274 (mmm) REVERT: g 35 GLU cc_start: 0.7500 (tp30) cc_final: 0.7145 (tp30) REVERT: g 57 LEU cc_start: 0.7835 (tp) cc_final: 0.7633 (tp) REVERT: g 90 LEU cc_start: 0.7520 (tp) cc_final: 0.6987 (tp) REVERT: g 94 LYS cc_start: 0.7776 (mmtt) cc_final: 0.7372 (mmtt) REVERT: g 96 MET cc_start: 0.7001 (mtm) cc_final: 0.6710 (mtm) REVERT: g 105 GLU cc_start: 0.8270 (mt-10) cc_final: 0.7991 (mt-10) REVERT: h 35 GLU cc_start: 0.7915 (tp30) cc_final: 0.7455 (tp30) REVERT: h 96 MET cc_start: 0.7124 (mtm) cc_final: 0.6909 (mtm) REVERT: i 35 GLU cc_start: 0.7668 (tp30) cc_final: 0.7322 (tp30) REVERT: i 44 LEU cc_start: 0.8252 (tp) cc_final: 0.8009 (tp) REVERT: i 45 LEU cc_start: 0.8434 (mt) cc_final: 0.8224 (mt) REVERT: i 92 LEU cc_start: 0.8512 (tp) cc_final: 0.8286 (tp) REVERT: i 96 MET cc_start: 0.7059 (mtm) cc_final: 0.6857 (mtm) REVERT: i 105 GLU cc_start: 0.8283 (mt-10) cc_final: 0.8039 (mt-10) REVERT: i 113 MET cc_start: 0.7431 (ppp) cc_final: 0.6851 (ppp) REVERT: j 110 LEU cc_start: 0.8526 (mt) cc_final: 0.8203 (mt) REVERT: k 40 ARG cc_start: 0.7934 (tpp80) cc_final: 0.7491 (tpp80) REVERT: k 72 LEU cc_start: 0.6415 (tp) cc_final: 0.6068 (tp) REVERT: k 75 GLU cc_start: 0.7348 (mp0) cc_final: 0.6903 (mp0) REVERT: k 98 GLU cc_start: 0.7086 (mp0) cc_final: 0.6849 (mp0) REVERT: l 37 LEU cc_start: 0.8261 (mt) cc_final: 0.8060 (mt) REVERT: l 40 ARG cc_start: 0.8005 (tpp80) cc_final: 0.7294 (tpp80) REVERT: l 110 LEU cc_start: 0.8079 (mt) cc_final: 0.7875 (mt) REVERT: m 72 LEU cc_start: 0.7180 (tp) cc_final: 0.6863 (tp) REVERT: m 75 GLU cc_start: 0.7198 (mp0) cc_final: 0.6718 (mp0) REVERT: m 94 LYS cc_start: 0.8359 (tptt) cc_final: 0.8045 (tptt) REVERT: n 35 GLU cc_start: 0.7129 (tp30) cc_final: 0.6602 (tp30) REVERT: n 113 MET cc_start: 0.7956 (tpt) cc_final: 0.7351 (tpt) REVERT: o 90 LEU cc_start: 0.7772 (tp) cc_final: 0.7072 (tp) REVERT: o 94 LYS cc_start: 0.7607 (mmpt) cc_final: 0.7316 (mmpt) REVERT: p 79 LEU cc_start: 0.7766 (mt) cc_final: 0.7561 (mt) REVERT: q 82 LEU cc_start: 0.8133 (mt) cc_final: 0.7880 (mt) REVERT: q 94 LYS cc_start: 0.7909 (mmtt) cc_final: 0.7626 (mmtt) REVERT: r 74 LEU cc_start: 0.7842 (mt) cc_final: 0.7613 (mt) REVERT: s 93 LEU cc_start: 0.8356 (mp) cc_final: 0.8014 (mp) REVERT: s 96 MET cc_start: 0.7665 (mtp) cc_final: 0.7190 (mtm) REVERT: t 74 LEU cc_start: 0.8150 (mt) cc_final: 0.7893 (mt) REVERT: t 78 SER cc_start: 0.7965 (t) cc_final: 0.7444 (p) REVERT: t 113 MET cc_start: 0.8064 (tpt) cc_final: 0.7574 (tpt) REVERT: u 39 ARG cc_start: 0.7798 (mtt-85) cc_final: 0.7359 (mtt-85) REVERT: u 55 ARG cc_start: 0.6747 (mmm-85) cc_final: 0.6284 (mmm-85) REVERT: u 74 LEU cc_start: 0.7968 (mt) cc_final: 0.7696 (mt) REVERT: u 78 SER cc_start: 0.7380 (p) cc_final: 0.7149 (p) REVERT: u 96 MET cc_start: 0.7855 (mtp) cc_final: 0.7425 (mtp) REVERT: u 113 MET cc_start: 0.7349 (mmm) cc_final: 0.6540 (mmm) REVERT: v 39 ARG cc_start: 0.7321 (ptp90) cc_final: 0.7113 (ptp90) REVERT: v 55 ARG cc_start: 0.7082 (mmm-85) cc_final: 0.6812 (mmm-85) REVERT: v 79 LEU cc_start: 0.7111 (mt) cc_final: 0.6859 (mt) REVERT: v 113 MET cc_start: 0.7224 (mmm) cc_final: 0.6756 (mmm) REVERT: A 13 LEU cc_start: 0.7859 (pp) cc_final: 0.7574 (mp) REVERT: A 15 GLU cc_start: 0.7725 (mt-10) cc_final: 0.7367 (mt-10) REVERT: A 18 LYS cc_start: 0.8331 (ttmm) cc_final: 0.8067 (ttmm) REVERT: A 23 ASN cc_start: 0.7940 (m-40) cc_final: 0.7700 (m-40) REVERT: A 69 LEU cc_start: 0.8078 (mp) cc_final: 0.7855 (mp) REVERT: A 74 GLU cc_start: 0.7326 (mt-10) cc_final: 0.6938 (mt-10) REVERT: A 77 LYS cc_start: 0.7645 (tppp) cc_final: 0.7265 (tppt) REVERT: A 80 ASP cc_start: 0.7767 (m-30) cc_final: 0.7504 (m-30) REVERT: A 85 SER cc_start: 0.8327 (m) cc_final: 0.7937 (t) REVERT: A 102 GLU cc_start: 0.6509 (tp30) cc_final: 0.6274 (tp30) REVERT: A 108 ASN cc_start: 0.8137 (m-40) cc_final: 0.7780 (m-40) REVERT: B 12 ASP cc_start: 0.7653 (p0) cc_final: 0.7092 (p0) REVERT: B 15 GLU cc_start: 0.7531 (mt-10) cc_final: 0.7192 (mt-10) REVERT: B 22 GLU cc_start: 0.7642 (tp30) cc_final: 0.6954 (tp30) REVERT: B 23 ASN cc_start: 0.8194 (m-40) cc_final: 0.7936 (m-40) REVERT: B 29 CYS cc_start: 0.8188 (m) cc_final: 0.7350 (p) REVERT: B 51 ASP cc_start: 0.8401 (m-30) cc_final: 0.7659 (m-30) REVERT: B 53 GLU cc_start: 0.6997 (mt-10) cc_final: 0.6520 (mt-10) REVERT: B 77 LYS cc_start: 0.7315 (mmmm) cc_final: 0.7103 (mmmm) REVERT: B 79 LEU cc_start: 0.8080 (mt) cc_final: 0.7792 (mt) REVERT: B 106 LEU cc_start: 0.8756 (tp) cc_final: 0.8393 (tp) REVERT: C 28 LEU cc_start: 0.7834 (pp) cc_final: 0.7612 (pp) REVERT: C 35 GLU cc_start: 0.7022 (mp0) cc_final: 0.6821 (mp0) REVERT: C 42 ARG cc_start: 0.7656 (mtp-110) cc_final: 0.7233 (mpt180) REVERT: C 53 GLU cc_start: 0.7462 (mp0) cc_final: 0.6455 (mp0) REVERT: C 54 GLU cc_start: 0.7399 (tt0) cc_final: 0.7170 (tt0) REVERT: C 56 SER cc_start: 0.8437 (m) cc_final: 0.8178 (m) REVERT: C 70 ASP cc_start: 0.6641 (t0) cc_final: 0.5888 (t70) REVERT: C 74 GLU cc_start: 0.6999 (mt-10) cc_final: 0.6698 (mt-10) REVERT: C 77 LYS cc_start: 0.7883 (tppp) cc_final: 0.7536 (tppp) REVERT: C 110 LYS cc_start: 0.8286 (ttmm) cc_final: 0.7842 (ttpt) REVERT: D 35 GLU cc_start: 0.6814 (mp0) cc_final: 0.6551 (mp0) REVERT: D 70 ASP cc_start: 0.6618 (t0) cc_final: 0.6235 (t0) REVERT: D 74 GLU cc_start: 0.6953 (mt-10) cc_final: 0.6732 (mt-10) REVERT: D 77 LYS cc_start: 0.7103 (mmmm) cc_final: 0.6794 (mmmm) REVERT: D 79 LEU cc_start: 0.7763 (mt) cc_final: 0.7549 (mt) REVERT: D 84 GLU cc_start: 0.6797 (pp20) cc_final: 0.6574 (pp20) REVERT: D 87 ARG cc_start: 0.7756 (ttp80) cc_final: 0.7425 (ttp80) REVERT: D 104 LEU cc_start: 0.7813 (mt) cc_final: 0.7431 (mt) REVERT: D 105 LYS cc_start: 0.7605 (mmmt) cc_final: 0.6885 (mmmt) REVERT: D 107 ARG cc_start: 0.7654 (tpp-160) cc_final: 0.7446 (tpp-160) REVERT: D 108 ASN cc_start: 0.7702 (m-40) cc_final: 0.7024 (m-40) REVERT: E 15 GLU cc_start: 0.7772 (mt-10) cc_final: 0.7411 (mt-10) REVERT: E 16 VAL cc_start: 0.8630 (m) cc_final: 0.8334 (p) REVERT: E 22 GLU cc_start: 0.7262 (tp30) cc_final: 0.6541 (tp30) REVERT: E 23 ASN cc_start: 0.8003 (m-40) cc_final: 0.7745 (m110) REVERT: E 35 GLU cc_start: 0.6991 (pm20) cc_final: 0.6524 (pm20) REVERT: E 49 ARG cc_start: 0.6779 (ttt-90) cc_final: 0.6517 (ttt-90) REVERT: E 70 ASP cc_start: 0.6975 (t0) cc_final: 0.6749 (t70) REVERT: E 80 ASP cc_start: 0.7996 (m-30) cc_final: 0.7669 (m-30) REVERT: E 87 ARG cc_start: 0.7521 (ttp80) cc_final: 0.7030 (ttp80) REVERT: E 88 ARG cc_start: 0.6804 (mpt90) cc_final: 0.6311 (mpt180) REVERT: E 105 LYS cc_start: 0.7548 (mmmt) cc_final: 0.6927 (mmmt) REVERT: E 107 ARG cc_start: 0.7618 (tpp-160) cc_final: 0.7028 (tpp-160) REVERT: E 111 LEU cc_start: 0.8247 (mt) cc_final: 0.7759 (mt) REVERT: F 18 LYS cc_start: 0.8389 (mtmt) cc_final: 0.7980 (mtmt) REVERT: F 22 GLU cc_start: 0.7454 (mm-30) cc_final: 0.6599 (mm-30) REVERT: F 29 CYS cc_start: 0.7685 (m) cc_final: 0.7063 (p) REVERT: F 38 PHE cc_start: 0.6417 (m-80) cc_final: 0.5705 (m-80) REVERT: F 49 ARG cc_start: 0.6108 (ttt-90) cc_final: 0.5689 (ttt90) REVERT: F 58 ARG cc_start: 0.7426 (mtm-85) cc_final: 0.6709 (mtt90) REVERT: F 67 LYS cc_start: 0.8231 (tppp) cc_final: 0.7928 (tppp) REVERT: F 84 GLU cc_start: 0.7546 (tp30) cc_final: 0.7194 (tp30) REVERT: F 99 ILE cc_start: 0.7783 (pt) cc_final: 0.7559 (mt) REVERT: F 105 LYS cc_start: 0.8010 (mmmt) cc_final: 0.7280 (mmmt) REVERT: F 107 ARG cc_start: 0.7665 (tpp-160) cc_final: 0.7254 (tpp-160) REVERT: F 111 LEU cc_start: 0.8422 (tt) cc_final: 0.8079 (tt) REVERT: G 12 ASP cc_start: 0.6415 (p0) cc_final: 0.6196 (p0) REVERT: G 28 LEU cc_start: 0.7218 (tp) cc_final: 0.6720 (tp) REVERT: G 49 ARG cc_start: 0.5772 (ttt90) cc_final: 0.4545 (ttt90) REVERT: G 51 ASP cc_start: 0.7726 (m-30) cc_final: 0.7264 (m-30) REVERT: G 52 THR cc_start: 0.7598 (p) cc_final: 0.7213 (p) REVERT: G 53 GLU cc_start: 0.6909 (mp0) cc_final: 0.6166 (mp0) REVERT: G 88 ARG cc_start: 0.6449 (mtt-85) cc_final: 0.6032 (mtt-85) REVERT: G 108 ASN cc_start: 0.7534 (m-40) cc_final: 0.7040 (m-40) REVERT: G 112 GLU cc_start: 0.7490 (mm-30) cc_final: 0.7198 (mm-30) REVERT: G 113 HIS cc_start: 0.7129 (t70) cc_final: 0.6885 (t70) REVERT: H 29 CYS cc_start: 0.7019 (m) cc_final: 0.6011 (p) REVERT: H 42 ARG cc_start: 0.6625 (ttt180) cc_final: 0.6396 (ttt180) REVERT: H 51 ASP cc_start: 0.7868 (m-30) cc_final: 0.7502 (m-30) REVERT: H 58 ARG cc_start: 0.7509 (ptp-110) cc_final: 0.7203 (ptp-110) REVERT: H 74 GLU cc_start: 0.7011 (mt-10) cc_final: 0.6723 (mt-10) REVERT: H 80 ASP cc_start: 0.7744 (m-30) cc_final: 0.7398 (m-30) REVERT: H 83 VAL cc_start: 0.7627 (t) cc_final: 0.7288 (t) REVERT: H 107 ARG cc_start: 0.7423 (tpp-160) cc_final: 0.6817 (tpp-160) REVERT: I 12 ASP cc_start: 0.6755 (p0) cc_final: 0.6190 (p0) REVERT: I 13 LEU cc_start: 0.7740 (pp) cc_final: 0.7514 (pp) REVERT: I 15 GLU cc_start: 0.7804 (mt-10) cc_final: 0.7369 (mt-10) REVERT: I 22 GLU cc_start: 0.7964 (tp30) cc_final: 0.7708 (tp30) REVERT: I 55 ILE cc_start: 0.8380 (mt) cc_final: 0.8171 (mt) REVERT: I 71 TYR cc_start: 0.7780 (m-80) cc_final: 0.7546 (m-10) REVERT: I 74 GLU cc_start: 0.7039 (mp0) cc_final: 0.6754 (mp0) REVERT: I 79 LEU cc_start: 0.7819 (mt) cc_final: 0.7514 (mt) REVERT: I 84 GLU cc_start: 0.7206 (tp30) cc_final: 0.6991 (tp30) REVERT: I 106 LEU cc_start: 0.8426 (tp) cc_final: 0.8189 (tp) REVERT: I 107 ARG cc_start: 0.7498 (tpp-160) cc_final: 0.7234 (tpp-160) REVERT: I 111 LEU cc_start: 0.7505 (mt) cc_final: 0.7175 (mt) REVERT: J 12 ASP cc_start: 0.7372 (p0) cc_final: 0.6944 (p0) REVERT: J 13 LEU cc_start: 0.8601 (pp) cc_final: 0.8070 (pp) REVERT: J 17 LYS cc_start: 0.8430 (mttm) cc_final: 0.8082 (mttm) REVERT: J 29 CYS cc_start: 0.8072 (p) cc_final: 0.7847 (p) REVERT: J 35 GLU cc_start: 0.6831 (mp0) cc_final: 0.6534 (mp0) REVERT: J 47 LEU cc_start: 0.6691 (mm) cc_final: 0.6453 (mt) REVERT: J 48 SER cc_start: 0.6003 (t) cc_final: 0.5655 (p) REVERT: J 53 GLU cc_start: 0.7284 (mm-30) cc_final: 0.7015 (mm-30) REVERT: J 71 TYR cc_start: 0.7784 (m-10) cc_final: 0.7026 (m-80) REVERT: J 77 LYS cc_start: 0.7506 (tttt) cc_final: 0.7040 (ttpp) REVERT: J 79 LEU cc_start: 0.7746 (mt) cc_final: 0.7284 (mt) REVERT: J 101 ASP cc_start: 0.7779 (t70) cc_final: 0.7414 (t0) REVERT: J 104 LEU cc_start: 0.8054 (mt) cc_final: 0.7677 (mt) REVERT: J 107 ARG cc_start: 0.7972 (tpp-160) cc_final: 0.7703 (tpp-160) REVERT: J 108 ASN cc_start: 0.7377 (m110) cc_final: 0.7171 (m110) REVERT: J 110 LYS cc_start: 0.7964 (tttp) cc_final: 0.6731 (tttm) REVERT: K 12 ASP cc_start: 0.7340 (p0) cc_final: 0.6999 (p0) REVERT: K 18 LYS cc_start: 0.8290 (mtmt) cc_final: 0.7906 (mtmt) REVERT: K 22 GLU cc_start: 0.8205 (tp30) cc_final: 0.7798 (tp30) REVERT: K 23 ASN cc_start: 0.8206 (m-40) cc_final: 0.7939 (t0) REVERT: K 29 CYS cc_start: 0.7564 (m) cc_final: 0.6455 (p) REVERT: K 49 ARG cc_start: 0.5915 (ttp80) cc_final: 0.5595 (ttp80) REVERT: K 67 LYS cc_start: 0.8441 (tttt) cc_final: 0.8086 (ttpt) REVERT: K 107 ARG cc_start: 0.7904 (tpp-160) cc_final: 0.7622 (tpp-160) REVERT: K 111 LEU cc_start: 0.7369 (mt) cc_final: 0.6440 (mt) REVERT: L 18 LYS cc_start: 0.8368 (mtpt) cc_final: 0.8132 (ttpt) REVERT: L 22 GLU cc_start: 0.8377 (tp30) cc_final: 0.7892 (tp30) REVERT: L 24 LEU cc_start: 0.8599 (tp) cc_final: 0.8366 (tp) REVERT: L 53 GLU cc_start: 0.7019 (tp30) cc_final: 0.6706 (tp30) REVERT: L 67 LYS cc_start: 0.8096 (tttt) cc_final: 0.7289 (mtmt) REVERT: L 84 GLU cc_start: 0.7403 (tp30) cc_final: 0.6811 (tp30) REVERT: L 87 ARG cc_start: 0.7868 (tmt-80) cc_final: 0.6920 (tmt-80) REVERT: L 88 ARG cc_start: 0.7419 (tpp80) cc_final: 0.6753 (tpp80) REVERT: L 99 ILE cc_start: 0.7762 (pt) cc_final: 0.7491 (mt) REVERT: L 101 ASP cc_start: 0.7779 (t0) cc_final: 0.7036 (m-30) REVERT: L 102 GLU cc_start: 0.7173 (mp0) cc_final: 0.6744 (mp0) REVERT: L 104 LEU cc_start: 0.7864 (mt) cc_final: 0.7526 (mt) REVERT: L 105 LYS cc_start: 0.7904 (mmmt) cc_final: 0.7495 (mmmt) REVERT: L 110 LYS cc_start: 0.8750 (ttpp) cc_final: 0.8277 (ttpt) REVERT: L 112 GLU cc_start: 0.7465 (mm-30) cc_final: 0.7220 (mm-30) REVERT: M 13 LEU cc_start: 0.8258 (pp) cc_final: 0.7609 (mm) REVERT: M 15 GLU cc_start: 0.7281 (mt-10) cc_final: 0.7027 (mt-10) REVERT: M 17 LYS cc_start: 0.8533 (mttp) cc_final: 0.8272 (mttp) REVERT: M 18 LYS cc_start: 0.8211 (mtmt) cc_final: 0.7814 (mtmt) REVERT: M 38 PHE cc_start: 0.6137 (m-80) cc_final: 0.4958 (m-80) REVERT: M 42 ARG cc_start: 0.7035 (tmt-80) cc_final: 0.6074 (tmt-80) REVERT: M 67 LYS cc_start: 0.8129 (tttt) cc_final: 0.7484 (ttpt) REVERT: M 88 ARG cc_start: 0.7075 (ttm-80) cc_final: 0.6668 (ttm-80) REVERT: M 101 ASP cc_start: 0.7400 (m-30) cc_final: 0.7017 (m-30) REVERT: M 104 LEU cc_start: 0.7893 (mt) cc_final: 0.7634 (mt) REVERT: M 107 ARG cc_start: 0.8028 (tpp-160) cc_final: 0.7575 (tpp-160) REVERT: N 13 LEU cc_start: 0.8397 (pp) cc_final: 0.7489 (pp) REVERT: N 15 GLU cc_start: 0.7574 (mt-10) cc_final: 0.7314 (mt-10) REVERT: N 17 LYS cc_start: 0.8419 (mttp) cc_final: 0.8149 (mttp) REVERT: N 29 CYS cc_start: 0.6977 (m) cc_final: 0.5987 (p) REVERT: N 48 SER cc_start: 0.6474 (t) cc_final: 0.5628 (t) REVERT: N 49 ARG cc_start: 0.6288 (ttt-90) cc_final: 0.6058 (ttt-90) REVERT: N 50 GLU cc_start: 0.6546 (tt0) cc_final: 0.6207 (tt0) REVERT: N 51 ASP cc_start: 0.7449 (m-30) cc_final: 0.7124 (m-30) REVERT: N 64 ARG cc_start: 0.7843 (mtm180) cc_final: 0.7406 (mtm180) REVERT: N 67 LYS cc_start: 0.7934 (tttt) cc_final: 0.7083 (ttpt) REVERT: N 72 LEU cc_start: 0.8149 (mt) cc_final: 0.7902 (mt) REVERT: N 84 GLU cc_start: 0.6503 (tp30) cc_final: 0.5877 (tp30) REVERT: N 88 ARG cc_start: 0.7373 (mtt-85) cc_final: 0.6441 (mtt-85) REVERT: N 104 LEU cc_start: 0.8335 (mt) cc_final: 0.8019 (mt) REVERT: N 107 ARG cc_start: 0.8112 (tpp-160) cc_final: 0.6761 (tpp-160) REVERT: N 111 LEU cc_start: 0.8166 (mt) cc_final: 0.7305 (mt) REVERT: O 38 PHE cc_start: 0.5952 (m-10) cc_final: 0.5613 (m-80) REVERT: O 48 SER cc_start: 0.6326 (t) cc_final: 0.6121 (t) REVERT: O 53 GLU cc_start: 0.7409 (mm-30) cc_final: 0.6905 (mm-30) REVERT: O 67 LYS cc_start: 0.7555 (tttt) cc_final: 0.7089 (mtpp) REVERT: O 80 ASP cc_start: 0.8240 (m-30) cc_final: 0.7999 (m-30) REVERT: O 87 ARG cc_start: 0.7820 (ttp80) cc_final: 0.7493 (tmt-80) REVERT: O 88 ARG cc_start: 0.6891 (ttm110) cc_final: 0.6378 (ttm170) REVERT: O 107 ARG cc_start: 0.7406 (mmp-170) cc_final: 0.7169 (mmp-170) REVERT: P 55 ILE cc_start: 0.8147 (mm) cc_final: 0.7740 (tp) REVERT: P 70 ASP cc_start: 0.7067 (t0) cc_final: 0.6537 (t0) REVERT: P 77 LYS cc_start: 0.7911 (tttt) cc_final: 0.7499 (ttmm) REVERT: P 101 ASP cc_start: 0.7862 (t0) cc_final: 0.7465 (t70) REVERT: P 108 ASN cc_start: 0.8025 (t0) cc_final: 0.7644 (t0) REVERT: Q 22 GLU cc_start: 0.7132 (tp30) cc_final: 0.6799 (tp30) REVERT: Q 54 GLU cc_start: 0.6796 (tm-30) cc_final: 0.6466 (tm-30) REVERT: Q 55 ILE cc_start: 0.7633 (mm) cc_final: 0.7331 (mm) REVERT: Q 82 LEU cc_start: 0.7350 (mm) cc_final: 0.7146 (mm) REVERT: Q 84 GLU cc_start: 0.7157 (tp30) cc_final: 0.6869 (tp30) REVERT: Q 101 ASP cc_start: 0.8175 (t70) cc_final: 0.7785 (t0) REVERT: Q 102 GLU cc_start: 0.7933 (mm-30) cc_final: 0.7632 (mm-30) REVERT: Q 107 ARG cc_start: 0.7925 (tpp-160) cc_final: 0.7528 (tpp-160) REVERT: Q 108 ASN cc_start: 0.8171 (m110) cc_final: 0.7894 (m110) REVERT: R 16 VAL cc_start: 0.8640 (m) cc_final: 0.8345 (p) REVERT: R 22 GLU cc_start: 0.7501 (tp30) cc_final: 0.7133 (tp30) REVERT: R 36 ARG cc_start: 0.7220 (ttp80) cc_final: 0.7002 (ttp80) REVERT: R 38 PHE cc_start: 0.6747 (m-10) cc_final: 0.5605 (m-10) REVERT: R 49 ARG cc_start: 0.6323 (ttt-90) cc_final: 0.5921 (ttt-90) REVERT: R 67 LYS cc_start: 0.8099 (tttt) cc_final: 0.7641 (ttmm) REVERT: R 88 ARG cc_start: 0.6823 (ttm-80) cc_final: 0.6228 (ttm-80) REVERT: R 105 LYS cc_start: 0.8059 (mmmt) cc_final: 0.7733 (mmmt) REVERT: R 107 ARG cc_start: 0.7775 (tpp-160) cc_final: 0.7191 (tpp-160) REVERT: R 111 LEU cc_start: 0.7748 (mt) cc_final: 0.7547 (mt) REVERT: S 18 LYS cc_start: 0.8286 (tttp) cc_final: 0.7868 (ttmm) REVERT: S 22 GLU cc_start: 0.7812 (tp30) cc_final: 0.7467 (tp30) REVERT: S 25 ARG cc_start: 0.8130 (tpt-90) cc_final: 0.7388 (ttt-90) REVERT: S 37 HIS cc_start: 0.6654 (m170) cc_final: 0.5881 (m-70) REVERT: S 48 SER cc_start: 0.7244 (t) cc_final: 0.7026 (t) REVERT: S 58 ARG cc_start: 0.6680 (mtm110) cc_final: 0.6457 (mtm110) REVERT: S 107 ARG cc_start: 0.7516 (tpm170) cc_final: 0.7040 (tpm170) REVERT: S 110 LYS cc_start: 0.8575 (ttmm) cc_final: 0.7855 (tttt) REVERT: T 16 VAL cc_start: 0.8458 (m) cc_final: 0.8168 (p) REVERT: T 29 CYS cc_start: 0.7797 (p) cc_final: 0.7227 (t) REVERT: T 60 SER cc_start: 0.8139 (t) cc_final: 0.7838 (t) REVERT: T 104 LEU cc_start: 0.8383 (mt) cc_final: 0.8159 (mt) REVERT: T 105 LYS cc_start: 0.8382 (tptt) cc_final: 0.7819 (tptt) REVERT: T 107 ARG cc_start: 0.7681 (tpp-160) cc_final: 0.7128 (tpp-160) REVERT: T 110 LYS cc_start: 0.8819 (tttp) cc_final: 0.8074 (tttt) REVERT: T 112 GLU cc_start: 0.8070 (mm-30) cc_final: 0.7719 (mm-30) REVERT: U 22 GLU cc_start: 0.7811 (tp30) cc_final: 0.7556 (tp30) REVERT: U 25 ARG cc_start: 0.7323 (tpt-90) cc_final: 0.6708 (tmm160) REVERT: U 41 LEU cc_start: 0.8104 (mp) cc_final: 0.7812 (mp) REVERT: U 48 SER cc_start: 0.7087 (t) cc_final: 0.6780 (p) REVERT: U 64 ARG cc_start: 0.7871 (mtm180) cc_final: 0.7581 (mtm180) REVERT: U 102 GLU cc_start: 0.7744 (tp30) cc_final: 0.7285 (tp30) REVERT: U 107 ARG cc_start: 0.7789 (tpp-160) cc_final: 0.7025 (tpp-160) REVERT: U 110 LYS cc_start: 0.8739 (ttmt) cc_final: 0.8437 (ttmt) REVERT: V 28 LEU cc_start: 0.8332 (tp) cc_final: 0.8026 (tp) REVERT: V 36 ARG cc_start: 0.7474 (ptp90) cc_final: 0.6877 (ptp90) REVERT: V 42 ARG cc_start: 0.7858 (ttt90) cc_final: 0.7496 (ttt90) REVERT: V 67 LYS cc_start: 0.8057 (ttmm) cc_final: 0.7370 (ttmt) REVERT: V 75 ASN cc_start: 0.8469 (t0) cc_final: 0.8083 (t0) REVERT: V 77 LYS cc_start: 0.8212 (mtmm) cc_final: 0.7777 (mtpp) REVERT: V 89 GLU cc_start: 0.6658 (mp0) cc_final: 0.6246 (mp0) REVERT: V 112 GLU cc_start: 0.7922 (mm-30) cc_final: 0.7285 (mm-30) outliers start: 1 outliers final: 0 residues processed: 1623 average time/residue: 0.5846 time to fit residues: 1461.3206 Evaluate side-chains 1586 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1586 time to evaluate : 7.118 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 239 optimal weight: 0.9980 chunk 252 optimal weight: 0.0870 chunk 218 optimal weight: 2.9990 chunk 146 optimal weight: 9.9990 chunk 179 optimal weight: 0.0050 chunk 101 optimal weight: 7.9990 chunk 384 optimal weight: 0.9990 chunk 159 optimal weight: 7.9990 chunk 216 optimal weight: 0.9980 chunk 131 optimal weight: 10.0000 chunk 192 optimal weight: 0.6980 overall best weight: 0.5572 ------------------------------------------------------------------------------- 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 ** 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 37 HIS ** H 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** J 37 HIS ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 23 ASN L 37 HIS N 40 HIS ** O 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 73 GLN ** P 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 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 40 HIS Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4235 r_free = 0.4235 target = 0.179870 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3804 r_free = 0.3804 target = 0.147902 restraints weight = 67770.604| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3870 r_free = 0.3870 target = 0.152710 restraints weight = 37941.965| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3915 r_free = 0.3915 target = 0.156039 restraints weight = 24239.906| |-----------------------------------------------------------------------------| r_work (final): 0.3898 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6403 moved from start: 0.6282 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 34826 Z= 0.127 Angle : 0.724 17.456 46662 Z= 0.377 Chirality : 0.045 0.280 5478 Planarity : 0.004 0.050 5962 Dihedral : 6.614 89.725 4642 Min Nonbonded Distance : 2.381 Molprobity Statistics. All-atom Clashscore : 11.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.23 % Favored : 92.77 % Rotamer: Outliers : 0.03 % Allowed : 0.59 % Favored : 99.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.34 (0.14), residues: 4136 helix: 0.45 (0.10), residues: 3102 sheet: None (None), residues: 0 loop : -2.16 (0.20), residues: 1034 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP g 54 HIS 0.008 0.001 HIS M 37 PHE 0.027 0.002 PHE k 109 TYR 0.021 0.002 TYR I 27 ARG 0.013 0.000 ARG R 64 Details of bonding type rmsd hydrogen bonds : bond 0.03563 ( 1826) hydrogen bonds : angle 5.24542 ( 5478) SS BOND : bond 0.00299 ( 22) SS BOND : angle 0.72325 ( 44) covalent geometry : bond 0.00254 (34804) covalent geometry : angle 0.72416 (46618) *********************** 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 1608 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1607 time to evaluate : 5.228 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: a 75 GLU cc_start: 0.7095 (mp0) cc_final: 0.6718 (mp0) REVERT: a 113 MET cc_start: 0.7465 (tpp) cc_final: 0.7237 (tpp) REVERT: b 39 ARG cc_start: 0.8257 (mtt-85) cc_final: 0.7877 (mtt-85) REVERT: b 59 GLU cc_start: 0.7753 (pp20) cc_final: 0.7342 (pp20) REVERT: b 75 GLU cc_start: 0.7050 (mp0) cc_final: 0.6698 (mp0) REVERT: b 79 LEU cc_start: 0.7131 (mt) cc_final: 0.6882 (mt) REVERT: b 85 GLU cc_start: 0.6203 (mm-30) cc_final: 0.5991 (mm-30) REVERT: b 96 MET cc_start: 0.7942 (mtp) cc_final: 0.7548 (mtp) REVERT: c 45 LEU cc_start: 0.8772 (mt) cc_final: 0.8510 (mt) REVERT: c 75 GLU cc_start: 0.6624 (mp0) cc_final: 0.6050 (mp0) REVERT: c 79 LEU cc_start: 0.7430 (mt) cc_final: 0.7166 (mt) REVERT: c 94 LYS cc_start: 0.7944 (mmmt) cc_final: 0.7633 (mmmt) REVERT: c 96 MET cc_start: 0.7583 (mtp) cc_final: 0.7239 (mtp) REVERT: c 113 MET cc_start: 0.6507 (mmm) cc_final: 0.6053 (mmm) REVERT: d 75 GLU cc_start: 0.6975 (mp0) cc_final: 0.6493 (pm20) REVERT: d 79 LEU cc_start: 0.7338 (mp) cc_final: 0.7134 (mp) REVERT: d 94 LYS cc_start: 0.8267 (mmtt) cc_final: 0.7915 (mmtt) REVERT: d 96 MET cc_start: 0.7493 (mtp) cc_final: 0.7269 (mtp) REVERT: e 98 GLU cc_start: 0.7524 (mt-10) cc_final: 0.7301 (mt-10) REVERT: e 113 MET cc_start: 0.6997 (mmm) cc_final: 0.6428 (mmm) REVERT: f 96 MET cc_start: 0.7659 (mtm) cc_final: 0.7436 (mtm) REVERT: f 113 MET cc_start: 0.6872 (mmm) cc_final: 0.6278 (mmm) REVERT: g 35 GLU cc_start: 0.7430 (tp30) cc_final: 0.7075 (tp30) REVERT: g 54 TRP cc_start: 0.7585 (p-90) cc_final: 0.7143 (p-90) REVERT: g 55 ARG cc_start: 0.7146 (mmp-170) cc_final: 0.6795 (mmp-170) REVERT: g 57 LEU cc_start: 0.7793 (tp) cc_final: 0.7577 (tp) REVERT: g 96 MET cc_start: 0.6907 (mtm) cc_final: 0.6590 (mtm) REVERT: g 105 GLU cc_start: 0.8240 (mt-10) cc_final: 0.7943 (mt-10) REVERT: h 35 GLU cc_start: 0.7911 (tp30) cc_final: 0.7429 (tp30) REVERT: h 96 MET cc_start: 0.7097 (mtm) cc_final: 0.6891 (mtm) REVERT: i 33 LEU cc_start: 0.6833 (mt) cc_final: 0.6565 (mt) REVERT: i 35 GLU cc_start: 0.7642 (tp30) cc_final: 0.7362 (tp30) REVERT: i 44 LEU cc_start: 0.8195 (tp) cc_final: 0.7957 (tp) REVERT: i 45 LEU cc_start: 0.8463 (mt) cc_final: 0.8237 (mt) REVERT: i 54 TRP cc_start: 0.7510 (p-90) cc_final: 0.6917 (p-90) REVERT: i 90 LEU cc_start: 0.7536 (tp) cc_final: 0.7211 (tp) REVERT: i 92 LEU cc_start: 0.8506 (tp) cc_final: 0.8245 (tp) REVERT: i 94 LYS cc_start: 0.8019 (mmtm) cc_final: 0.7700 (mmtm) REVERT: i 96 MET cc_start: 0.7020 (mtm) cc_final: 0.6803 (mtm) REVERT: i 105 GLU cc_start: 0.8168 (mt-10) cc_final: 0.7933 (mt-10) REVERT: j 110 LEU cc_start: 0.8519 (mt) cc_final: 0.8189 (mt) REVERT: k 40 ARG cc_start: 0.7864 (tpp80) cc_final: 0.7517 (tpp80) REVERT: k 72 LEU cc_start: 0.6359 (tp) cc_final: 0.6037 (tp) REVERT: k 75 GLU cc_start: 0.7135 (mp0) cc_final: 0.6698 (mp0) REVERT: k 92 LEU cc_start: 0.7693 (tp) cc_final: 0.7484 (tp) REVERT: k 98 GLU cc_start: 0.7321 (mp0) cc_final: 0.7038 (mp0) REVERT: l 40 ARG cc_start: 0.7968 (tpp80) cc_final: 0.7261 (tpp80) REVERT: l 110 LEU cc_start: 0.8078 (mt) cc_final: 0.7855 (mt) REVERT: m 72 LEU cc_start: 0.7237 (tp) cc_final: 0.6938 (tp) REVERT: m 75 GLU cc_start: 0.7263 (mp0) cc_final: 0.6819 (mp0) REVERT: m 94 LYS cc_start: 0.8405 (tptt) cc_final: 0.8045 (tptt) REVERT: n 35 GLU cc_start: 0.7083 (tp30) cc_final: 0.6606 (tp30) REVERT: n 113 MET cc_start: 0.7930 (tpt) cc_final: 0.7492 (tpt) REVERT: o 90 LEU cc_start: 0.7723 (tp) cc_final: 0.7113 (tp) REVERT: o 94 LYS cc_start: 0.7452 (mmpt) cc_final: 0.7205 (mmpt) REVERT: p 96 MET cc_start: 0.5390 (mmp) cc_final: 0.4989 (ptp) REVERT: q 82 LEU cc_start: 0.8135 (mt) cc_final: 0.7853 (mt) REVERT: q 94 LYS cc_start: 0.7898 (mmtt) cc_final: 0.7624 (mmtt) REVERT: r 74 LEU cc_start: 0.7717 (mt) cc_final: 0.7477 (mt) REVERT: r 76 GLN cc_start: 0.6136 (mp10) cc_final: 0.5711 (mp10) REVERT: s 74 LEU cc_start: 0.7971 (mt) cc_final: 0.7771 (mt) REVERT: s 93 LEU cc_start: 0.8380 (mp) cc_final: 0.7997 (mp) REVERT: s 96 MET cc_start: 0.7698 (mtp) cc_final: 0.7262 (mtm) REVERT: s 113 MET cc_start: 0.8285 (tpt) cc_final: 0.7595 (tpt) REVERT: t 74 LEU cc_start: 0.8112 (mt) cc_final: 0.7803 (mt) REVERT: t 78 SER cc_start: 0.7899 (t) cc_final: 0.7390 (p) REVERT: t 113 MET cc_start: 0.8109 (tpt) cc_final: 0.7616 (tpt) REVERT: u 39 ARG cc_start: 0.7765 (mtt-85) cc_final: 0.7368 (mtt-85) REVERT: u 55 ARG cc_start: 0.6789 (mmm-85) cc_final: 0.6310 (mmm-85) REVERT: u 74 LEU cc_start: 0.7814 (mt) cc_final: 0.7520 (mt) REVERT: u 78 SER cc_start: 0.7515 (p) cc_final: 0.7273 (p) REVERT: u 79 LEU cc_start: 0.7412 (mt) cc_final: 0.7207 (mt) REVERT: u 96 MET cc_start: 0.7811 (mtp) cc_final: 0.7402 (ptp) REVERT: u 113 MET cc_start: 0.7330 (mmm) cc_final: 0.6450 (mmm) REVERT: v 39 ARG cc_start: 0.7429 (ptp90) cc_final: 0.7223 (ptp90) REVERT: v 54 TRP cc_start: 0.7874 (p-90) cc_final: 0.6978 (p-90) REVERT: v 55 ARG cc_start: 0.7058 (mmm-85) cc_final: 0.6845 (mmm-85) REVERT: v 74 LEU cc_start: 0.7815 (mt) cc_final: 0.7545 (mt) REVERT: v 79 LEU cc_start: 0.7021 (mt) cc_final: 0.6766 (mt) REVERT: v 113 MET cc_start: 0.7085 (mmm) cc_final: 0.6669 (mmm) REVERT: A 13 LEU cc_start: 0.7738 (pp) cc_final: 0.7517 (mp) REVERT: A 15 GLU cc_start: 0.7722 (mt-10) cc_final: 0.7355 (mt-10) REVERT: A 18 LYS cc_start: 0.8415 (ttmm) cc_final: 0.8197 (ttmm) REVERT: A 56 SER cc_start: 0.8336 (m) cc_final: 0.8044 (p) REVERT: A 74 GLU cc_start: 0.7409 (mt-10) cc_final: 0.6870 (mt-10) REVERT: A 77 LYS cc_start: 0.7445 (tppp) cc_final: 0.7140 (tppt) REVERT: A 85 SER cc_start: 0.8279 (m) cc_final: 0.7892 (t) REVERT: A 102 GLU cc_start: 0.6393 (tp30) cc_final: 0.6140 (tp30) REVERT: A 108 ASN cc_start: 0.8098 (m-40) cc_final: 0.7492 (t0) REVERT: B 12 ASP cc_start: 0.7672 (p0) cc_final: 0.7101 (p0) REVERT: B 15 GLU cc_start: 0.7504 (mt-10) cc_final: 0.7173 (mt-10) REVERT: B 24 LEU cc_start: 0.8498 (tp) cc_final: 0.8237 (tp) REVERT: B 29 CYS cc_start: 0.7975 (m) cc_final: 0.7057 (p) REVERT: B 48 SER cc_start: 0.7622 (t) cc_final: 0.7071 (t) REVERT: B 51 ASP cc_start: 0.8357 (m-30) cc_final: 0.8135 (m-30) REVERT: B 79 LEU cc_start: 0.8061 (mt) cc_final: 0.7822 (mt) REVERT: B 106 LEU cc_start: 0.8746 (tp) cc_final: 0.8354 (tp) REVERT: B 107 ARG cc_start: 0.8070 (tpp-160) cc_final: 0.7515 (tpp-160) REVERT: C 28 LEU cc_start: 0.7833 (pp) cc_final: 0.7603 (pp) REVERT: C 41 LEU cc_start: 0.7795 (mp) cc_final: 0.7554 (mp) REVERT: C 42 ARG cc_start: 0.7547 (mtp-110) cc_final: 0.7284 (mpt180) REVERT: C 53 GLU cc_start: 0.7461 (mp0) cc_final: 0.6552 (mp0) REVERT: C 56 SER cc_start: 0.8423 (m) cc_final: 0.8188 (m) REVERT: C 70 ASP cc_start: 0.6822 (t0) cc_final: 0.6408 (t0) REVERT: C 77 LYS cc_start: 0.7733 (tppp) cc_final: 0.7447 (tppp) REVERT: C 110 LYS cc_start: 0.8159 (ttmm) cc_final: 0.7869 (ttpt) REVERT: D 15 GLU cc_start: 0.7352 (mt-10) cc_final: 0.7142 (mt-10) REVERT: D 23 ASN cc_start: 0.8050 (m-40) cc_final: 0.7731 (m-40) REVERT: D 28 LEU cc_start: 0.7472 (tp) cc_final: 0.7244 (tp) REVERT: D 70 ASP cc_start: 0.6614 (t0) cc_final: 0.6252 (t0) REVERT: D 84 GLU cc_start: 0.6904 (pp20) cc_final: 0.6620 (pp20) REVERT: D 87 ARG cc_start: 0.7674 (ttp80) cc_final: 0.7393 (ttp80) REVERT: D 104 LEU cc_start: 0.7810 (mt) cc_final: 0.7579 (mt) REVERT: D 105 LYS cc_start: 0.7538 (mmmt) cc_final: 0.6815 (mmmt) REVERT: D 108 ASN cc_start: 0.7829 (m-40) cc_final: 0.7221 (m-40) REVERT: E 15 GLU cc_start: 0.7740 (mt-10) cc_final: 0.7343 (mt-10) REVERT: E 16 VAL cc_start: 0.8576 (m) cc_final: 0.8300 (p) REVERT: E 22 GLU cc_start: 0.7192 (tp30) cc_final: 0.6443 (tp30) REVERT: E 29 CYS cc_start: 0.7914 (m) cc_final: 0.6485 (p) REVERT: E 80 ASP cc_start: 0.7933 (m-30) cc_final: 0.7715 (m-30) REVERT: E 84 GLU cc_start: 0.7233 (pp20) cc_final: 0.6894 (pp20) REVERT: E 105 LYS cc_start: 0.7471 (mmmt) cc_final: 0.6878 (mmmt) REVERT: E 107 ARG cc_start: 0.7556 (tpp-160) cc_final: 0.7007 (tpp-160) REVERT: E 111 LEU cc_start: 0.8235 (mt) cc_final: 0.7642 (mt) REVERT: F 18 LYS cc_start: 0.8421 (mtmt) cc_final: 0.7965 (mtmt) REVERT: F 22 GLU cc_start: 0.7280 (mm-30) cc_final: 0.6531 (mm-30) REVERT: F 29 CYS cc_start: 0.7580 (m) cc_final: 0.7144 (p) REVERT: F 38 PHE cc_start: 0.6201 (m-80) cc_final: 0.5702 (m-80) REVERT: F 49 ARG cc_start: 0.6059 (ttt-90) cc_final: 0.5700 (ttt90) REVERT: F 74 GLU cc_start: 0.7328 (mm-30) cc_final: 0.6654 (mm-30) REVERT: F 84 GLU cc_start: 0.7527 (tp30) cc_final: 0.7188 (tp30) REVERT: F 99 ILE cc_start: 0.7746 (pt) cc_final: 0.7466 (mt) REVERT: F 105 LYS cc_start: 0.8017 (mmmt) cc_final: 0.7275 (mmmt) REVERT: F 107 ARG cc_start: 0.7618 (tpp-160) cc_final: 0.7243 (tpp-160) REVERT: F 111 LEU cc_start: 0.8353 (tt) cc_final: 0.7954 (tt) REVERT: G 18 LYS cc_start: 0.8512 (tttm) cc_final: 0.8271 (tttm) REVERT: G 28 LEU cc_start: 0.6920 (tp) cc_final: 0.6524 (tp) REVERT: G 49 ARG cc_start: 0.5804 (ttt90) cc_final: 0.4489 (ttt90) REVERT: G 51 ASP cc_start: 0.7790 (m-30) cc_final: 0.7319 (m-30) REVERT: G 52 THR cc_start: 0.7592 (p) cc_final: 0.7139 (p) REVERT: G 53 GLU cc_start: 0.6853 (mp0) cc_final: 0.6131 (mp0) REVERT: G 84 GLU cc_start: 0.7711 (tm-30) cc_final: 0.7197 (tm-30) REVERT: G 88 ARG cc_start: 0.6033 (mtt-85) cc_final: 0.5795 (mtt-85) REVERT: G 108 ASN cc_start: 0.7622 (m-40) cc_final: 0.7012 (m-40) REVERT: G 112 GLU cc_start: 0.7427 (mm-30) cc_final: 0.7147 (mm-30) REVERT: H 29 CYS cc_start: 0.7204 (m) cc_final: 0.5936 (p) REVERT: H 35 GLU cc_start: 0.6941 (pm20) cc_final: 0.6692 (pm20) REVERT: H 36 ARG cc_start: 0.7356 (ptp90) cc_final: 0.6873 (ptp90) REVERT: H 51 ASP cc_start: 0.7505 (m-30) cc_final: 0.7293 (m-30) REVERT: H 52 THR cc_start: 0.7681 (p) cc_final: 0.7275 (p) REVERT: H 53 GLU cc_start: 0.6944 (mp0) cc_final: 0.6141 (mp0) REVERT: H 58 ARG cc_start: 0.7326 (ptp-110) cc_final: 0.7036 (ptp-110) REVERT: H 83 VAL cc_start: 0.7756 (t) cc_final: 0.7201 (t) REVERT: H 107 ARG cc_start: 0.7474 (tpp-160) cc_final: 0.7109 (tpp-160) REVERT: I 12 ASP cc_start: 0.6629 (p0) cc_final: 0.5982 (p0) REVERT: I 13 LEU cc_start: 0.7669 (pp) cc_final: 0.7366 (pp) REVERT: I 15 GLU cc_start: 0.7776 (mt-10) cc_final: 0.7427 (mt-10) REVERT: I 74 GLU cc_start: 0.7008 (mp0) cc_final: 0.6720 (mp0) REVERT: I 79 LEU cc_start: 0.7877 (mt) cc_final: 0.7557 (mt) REVERT: I 84 GLU cc_start: 0.7183 (tp30) cc_final: 0.6869 (tp30) REVERT: I 106 LEU cc_start: 0.8462 (tp) cc_final: 0.8189 (tp) REVERT: I 107 ARG cc_start: 0.7522 (tpp-160) cc_final: 0.7193 (tpp-160) REVERT: I 111 LEU cc_start: 0.7553 (mt) cc_final: 0.7108 (mt) REVERT: J 12 ASP cc_start: 0.7337 (p0) cc_final: 0.6939 (p0) REVERT: J 13 LEU cc_start: 0.8572 (pp) cc_final: 0.8108 (pp) REVERT: J 17 LYS cc_start: 0.8415 (mttm) cc_final: 0.8099 (mttm) REVERT: J 47 LEU cc_start: 0.6807 (mm) cc_final: 0.6438 (mt) REVERT: J 48 SER cc_start: 0.5926 (t) cc_final: 0.5616 (p) REVERT: J 53 GLU cc_start: 0.7275 (mm-30) cc_final: 0.7047 (mm-30) REVERT: J 71 TYR cc_start: 0.7645 (m-10) cc_final: 0.7102 (m-80) REVERT: J 77 LYS cc_start: 0.7379 (tttt) cc_final: 0.6994 (ttpp) REVERT: J 79 LEU cc_start: 0.7764 (mt) cc_final: 0.7320 (mt) REVERT: J 101 ASP cc_start: 0.7704 (t70) cc_final: 0.7483 (t0) REVERT: J 104 LEU cc_start: 0.8006 (mt) cc_final: 0.7601 (mt) REVERT: J 107 ARG cc_start: 0.7945 (tpp-160) cc_final: 0.7663 (tpp-160) REVERT: J 108 ASN cc_start: 0.7315 (m110) cc_final: 0.7074 (m110) REVERT: J 110 LYS cc_start: 0.7937 (tttp) cc_final: 0.6701 (tttt) REVERT: K 12 ASP cc_start: 0.7331 (p0) cc_final: 0.7042 (p0) REVERT: K 15 GLU cc_start: 0.7790 (mt-10) cc_final: 0.7529 (mt-10) REVERT: K 18 LYS cc_start: 0.8289 (mtmt) cc_final: 0.7853 (mtmt) REVERT: K 22 GLU cc_start: 0.8146 (tp30) cc_final: 0.7790 (tp30) REVERT: K 29 CYS cc_start: 0.7423 (m) cc_final: 0.6230 (p) REVERT: K 67 LYS cc_start: 0.8421 (tttt) cc_final: 0.8105 (ttpt) REVERT: K 87 ARG cc_start: 0.7819 (ttp80) cc_final: 0.6919 (ttp80) REVERT: K 88 ARG cc_start: 0.6953 (mmt180) cc_final: 0.6247 (mmt180) REVERT: K 107 ARG cc_start: 0.7805 (tpp-160) cc_final: 0.7593 (tpp-160) REVERT: K 111 LEU cc_start: 0.7375 (mt) cc_final: 0.6188 (mt) REVERT: L 18 LYS cc_start: 0.8404 (mtpt) cc_final: 0.8170 (ttpt) REVERT: L 22 GLU cc_start: 0.8333 (tp30) cc_final: 0.7868 (tp30) REVERT: L 53 GLU cc_start: 0.6989 (tp30) cc_final: 0.6781 (tp30) REVERT: L 67 LYS cc_start: 0.8155 (tttt) cc_final: 0.7284 (mtmt) REVERT: L 84 GLU cc_start: 0.7363 (tp30) cc_final: 0.6790 (tp30) REVERT: L 87 ARG cc_start: 0.7789 (tmt-80) cc_final: 0.6749 (tmt-80) REVERT: L 88 ARG cc_start: 0.7333 (tpp80) cc_final: 0.6611 (tpp80) REVERT: L 99 ILE cc_start: 0.7738 (pt) cc_final: 0.7399 (mt) REVERT: L 101 ASP cc_start: 0.7652 (t0) cc_final: 0.7036 (m-30) REVERT: L 102 GLU cc_start: 0.7270 (mp0) cc_final: 0.6868 (mp0) REVERT: L 104 LEU cc_start: 0.7891 (mt) cc_final: 0.7515 (mt) REVERT: L 105 LYS cc_start: 0.7922 (mmmt) cc_final: 0.7470 (mmmt) REVERT: L 110 LYS cc_start: 0.8724 (ttpp) cc_final: 0.8216 (ttpt) REVERT: L 112 GLU cc_start: 0.7349 (mm-30) cc_final: 0.7078 (mm-30) REVERT: M 13 LEU cc_start: 0.8171 (pp) cc_final: 0.7550 (mm) REVERT: M 15 GLU cc_start: 0.7238 (mt-10) cc_final: 0.6946 (mt-10) REVERT: M 17 LYS cc_start: 0.8555 (mttp) cc_final: 0.8261 (mttp) REVERT: M 18 LYS cc_start: 0.8217 (mtmt) cc_final: 0.7798 (mtmt) REVERT: M 38 PHE cc_start: 0.5878 (m-80) cc_final: 0.4787 (m-80) REVERT: M 61 SER cc_start: 0.8730 (t) cc_final: 0.8521 (m) REVERT: M 67 LYS cc_start: 0.8114 (tttt) cc_final: 0.7617 (ttpt) REVERT: M 70 ASP cc_start: 0.6312 (t0) cc_final: 0.5912 (t0) REVERT: M 88 ARG cc_start: 0.6829 (ttm-80) cc_final: 0.6552 (ttm-80) REVERT: M 101 ASP cc_start: 0.7199 (m-30) cc_final: 0.6613 (m-30) REVERT: M 104 LEU cc_start: 0.8033 (mt) cc_final: 0.7697 (mt) REVERT: N 12 ASP cc_start: 0.7004 (p0) cc_final: 0.6687 (p0) REVERT: N 13 LEU cc_start: 0.8350 (pp) cc_final: 0.7404 (pp) REVERT: N 15 GLU cc_start: 0.7569 (mt-10) cc_final: 0.7270 (mt-10) REVERT: N 17 LYS cc_start: 0.8455 (mttp) cc_final: 0.8192 (mttp) REVERT: N 29 CYS cc_start: 0.6865 (m) cc_final: 0.5830 (p) REVERT: N 48 SER cc_start: 0.6537 (t) cc_final: 0.5656 (t) REVERT: N 49 ARG cc_start: 0.6316 (ttt-90) cc_final: 0.6077 (ttt-90) REVERT: N 50 GLU cc_start: 0.6566 (tt0) cc_final: 0.6137 (tt0) REVERT: N 51 ASP cc_start: 0.7436 (m-30) cc_final: 0.7058 (m-30) REVERT: N 53 GLU cc_start: 0.7295 (mm-30) cc_final: 0.7036 (mm-30) REVERT: N 67 LYS cc_start: 0.7768 (tttt) cc_final: 0.7077 (ttpt) REVERT: N 88 ARG cc_start: 0.7224 (mtt-85) cc_final: 0.6443 (mtt-85) REVERT: N 104 LEU cc_start: 0.8326 (mt) cc_final: 0.8002 (mt) REVERT: N 107 ARG cc_start: 0.8062 (tpp-160) cc_final: 0.6729 (tpp-160) REVERT: N 111 LEU cc_start: 0.8182 (mt) cc_final: 0.7262 (mt) REVERT: O 17 LYS cc_start: 0.8376 (mmtm) cc_final: 0.8066 (mmtm) REVERT: O 38 PHE cc_start: 0.6000 (m-10) cc_final: 0.5739 (m-80) REVERT: O 48 SER cc_start: 0.6344 (t) cc_final: 0.5535 (t) REVERT: O 51 ASP cc_start: 0.7742 (m-30) cc_final: 0.7388 (m-30) REVERT: O 53 GLU cc_start: 0.7399 (mm-30) cc_final: 0.6855 (mm-30) REVERT: O 67 LYS cc_start: 0.7263 (tttt) cc_final: 0.6827 (mtpp) REVERT: P 17 LYS cc_start: 0.8620 (mmtt) cc_final: 0.8226 (mmtt) REVERT: P 48 SER cc_start: 0.6804 (t) cc_final: 0.6597 (t) REVERT: P 50 GLU cc_start: 0.6964 (tt0) cc_final: 0.6397 (tt0) REVERT: P 70 ASP cc_start: 0.7197 (t0) cc_final: 0.6504 (t0) REVERT: P 77 LYS cc_start: 0.8035 (tttt) cc_final: 0.7680 (ttmm) REVERT: P 106 LEU cc_start: 0.8413 (tp) cc_final: 0.8113 (tp) REVERT: P 108 ASN cc_start: 0.7835 (t0) cc_final: 0.7488 (t0) REVERT: P 110 LYS cc_start: 0.8148 (tttt) cc_final: 0.7854 (ttmt) REVERT: Q 54 GLU cc_start: 0.6781 (tm-30) cc_final: 0.6500 (tm-30) REVERT: Q 55 ILE cc_start: 0.7753 (mm) cc_final: 0.7369 (mm) REVERT: Q 82 LEU cc_start: 0.7257 (mm) cc_final: 0.7028 (mm) REVERT: Q 84 GLU cc_start: 0.7330 (tp30) cc_final: 0.6608 (tp30) REVERT: Q 101 ASP cc_start: 0.8043 (t70) cc_final: 0.7676 (t0) REVERT: Q 102 GLU cc_start: 0.7900 (mm-30) cc_final: 0.7548 (mm-30) REVERT: Q 107 ARG cc_start: 0.7889 (tpp-160) cc_final: 0.7508 (tpp-160) REVERT: Q 108 ASN cc_start: 0.8116 (m110) cc_final: 0.7872 (m110) REVERT: R 16 VAL cc_start: 0.8560 (m) cc_final: 0.8326 (p) REVERT: R 22 GLU cc_start: 0.7444 (tp30) cc_final: 0.7008 (tp30) REVERT: R 23 ASN cc_start: 0.7735 (t0) cc_final: 0.7001 (t0) REVERT: R 37 HIS cc_start: 0.6301 (t-90) cc_final: 0.4028 (t-90) REVERT: R 38 PHE cc_start: 0.6593 (m-10) cc_final: 0.5421 (m-10) REVERT: R 49 ARG cc_start: 0.6290 (ttt-90) cc_final: 0.5264 (ttt-90) REVERT: R 53 GLU cc_start: 0.7598 (mm-30) cc_final: 0.7257 (mm-30) REVERT: R 61 SER cc_start: 0.8285 (t) cc_final: 0.7983 (p) REVERT: R 67 LYS cc_start: 0.8058 (tttt) cc_final: 0.7415 (mtpp) REVERT: R 88 ARG cc_start: 0.6637 (ttm-80) cc_final: 0.6199 (ttm-80) REVERT: R 95 LEU cc_start: 0.5979 (tp) cc_final: 0.5777 (tp) REVERT: R 105 LYS cc_start: 0.7986 (mmmt) cc_final: 0.7685 (mmmt) REVERT: S 18 LYS cc_start: 0.8222 (tttp) cc_final: 0.7967 (tttp) REVERT: S 22 GLU cc_start: 0.7622 (tp30) cc_final: 0.7316 (tp30) REVERT: S 25 ARG cc_start: 0.7932 (tpt-90) cc_final: 0.7359 (ttt-90) REVERT: S 36 ARG cc_start: 0.7563 (ptt-90) cc_final: 0.7090 (ptt-90) REVERT: S 48 SER cc_start: 0.7112 (t) cc_final: 0.6866 (t) REVERT: S 58 ARG cc_start: 0.6578 (mtm110) cc_final: 0.6198 (mtm110) REVERT: S 105 LYS cc_start: 0.8349 (mmmt) cc_final: 0.7942 (mmmt) REVERT: S 107 ARG cc_start: 0.7505 (tpm170) cc_final: 0.7020 (tpm170) REVERT: S 110 LYS cc_start: 0.8601 (ttmm) cc_final: 0.7816 (tttt) REVERT: T 16 VAL cc_start: 0.8465 (m) cc_final: 0.8129 (p) REVERT: T 29 CYS cc_start: 0.7661 (p) cc_final: 0.7091 (t) REVERT: T 36 ARG cc_start: 0.7017 (ppt170) cc_final: 0.5984 (ppt170) REVERT: T 37 HIS cc_start: 0.5925 (m90) cc_final: 0.5159 (m170) REVERT: T 105 LYS cc_start: 0.8338 (tptt) cc_final: 0.7806 (tptt) REVERT: T 107 ARG cc_start: 0.7646 (tpp-160) cc_final: 0.7044 (tpp-160) REVERT: T 110 LYS cc_start: 0.8780 (tttp) cc_final: 0.8014 (tttt) REVERT: T 112 GLU cc_start: 0.8029 (mm-30) cc_final: 0.7727 (mm-30) REVERT: U 17 LYS cc_start: 0.8561 (mtpp) cc_final: 0.8318 (mtpp) REVERT: U 22 GLU cc_start: 0.7799 (tp30) cc_final: 0.7556 (tp30) REVERT: U 52 THR cc_start: 0.7949 (p) cc_final: 0.7721 (t) REVERT: U 102 GLU cc_start: 0.7603 (tp30) cc_final: 0.7336 (tp30) REVERT: U 105 LYS cc_start: 0.8310 (mmmt) cc_final: 0.8033 (mmmt) REVERT: U 107 ARG cc_start: 0.7734 (tpp-160) cc_final: 0.7020 (tpp-160) REVERT: U 110 LYS cc_start: 0.8761 (ttmt) cc_final: 0.8459 (ttmt) REVERT: V 36 ARG cc_start: 0.7440 (ptp90) cc_final: 0.7004 (ptp90) REVERT: V 42 ARG cc_start: 0.7782 (ttt90) cc_final: 0.7496 (ttt90) REVERT: V 49 ARG cc_start: 0.6683 (mtp-110) cc_final: 0.6325 (mmm-85) REVERT: V 67 LYS cc_start: 0.7745 (ttmm) cc_final: 0.7123 (ttmt) REVERT: V 75 ASN cc_start: 0.8445 (t0) cc_final: 0.8098 (t0) REVERT: V 77 LYS cc_start: 0.8135 (mtmm) cc_final: 0.7855 (mtpp) REVERT: V 112 GLU cc_start: 0.7868 (mm-30) cc_final: 0.7240 (mm-30) outliers start: 1 outliers final: 0 residues processed: 1607 average time/residue: 0.6480 time to fit residues: 1602.4450 Evaluate side-chains 1571 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1571 time to evaluate : 4.739 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 351 optimal weight: 0.4980 chunk 205 optimal weight: 2.9990 chunk 128 optimal weight: 30.0000 chunk 142 optimal weight: 0.3980 chunk 154 optimal weight: 2.9990 chunk 71 optimal weight: 0.5980 chunk 100 optimal weight: 0.9980 chunk 344 optimal weight: 10.0000 chunk 325 optimal weight: 1.9990 chunk 63 optimal weight: 1.9990 chunk 55 optimal weight: 7.9990 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 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** D 75 ASN E 37 HIS ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 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 ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 73 GLN O 37 HIS O 73 GLN ** P 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 73 GLN ** R 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** S 37 HIS ** S 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 23 ASN ** 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** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4236 r_free = 0.4236 target = 0.180975 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3798 r_free = 0.3798 target = 0.148321 restraints weight = 66564.886| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3865 r_free = 0.3865 target = 0.153127 restraints weight = 37520.132| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3910 r_free = 0.3910 target = 0.156472 restraints weight = 24321.441| |-----------------------------------------------------------------------------| r_work (final): 0.3885 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6418 moved from start: 0.6443 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 34826 Z= 0.135 Angle : 0.734 12.989 46662 Z= 0.385 Chirality : 0.046 0.260 5478 Planarity : 0.004 0.061 5962 Dihedral : 6.596 88.200 4642 Min Nonbonded Distance : 2.368 Molprobity Statistics. All-atom Clashscore : 12.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 7.86 % Favored : 92.14 % Rotamer: Outliers : 0.08 % Allowed : 0.20 % Favored : 99.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.31 (0.14), residues: 4136 helix: 0.47 (0.10), residues: 3102 sheet: None (None), residues: 0 loop : -2.15 (0.20), residues: 1034 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP g 54 HIS 0.010 0.001 HIS M 37 PHE 0.026 0.002 PHE k 109 TYR 0.022 0.002 TYR E 27 ARG 0.011 0.000 ARG v 39 Details of bonding type rmsd hydrogen bonds : bond 0.03752 ( 1826) hydrogen bonds : angle 5.26945 ( 5478) SS BOND : bond 0.00306 ( 22) SS BOND : angle 0.73870 ( 44) covalent geometry : bond 0.00270 (34804) covalent geometry : angle 0.73354 (46618) ********************** 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 1606 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1603 time to evaluate : 4.316 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: a 75 GLU cc_start: 0.6983 (mp0) cc_final: 0.6700 (mp0) REVERT: b 39 ARG cc_start: 0.8280 (mtt-85) cc_final: 0.7843 (mtt-85) REVERT: b 59 GLU cc_start: 0.7759 (pp20) cc_final: 0.7364 (pp20) REVERT: b 75 GLU cc_start: 0.7018 (mp0) cc_final: 0.6720 (mp0) REVERT: b 79 LEU cc_start: 0.7137 (mt) cc_final: 0.6886 (mt) REVERT: b 85 GLU cc_start: 0.6213 (mm-30) cc_final: 0.5988 (mm-30) REVERT: b 96 MET cc_start: 0.7988 (mtp) cc_final: 0.7583 (mtp) REVERT: c 45 LEU cc_start: 0.8781 (mt) cc_final: 0.8526 (mt) REVERT: c 75 GLU cc_start: 0.6613 (mp0) cc_final: 0.6033 (mp0) REVERT: c 79 LEU cc_start: 0.7437 (mt) cc_final: 0.7170 (mt) REVERT: c 94 LYS cc_start: 0.7903 (mmmt) cc_final: 0.7584 (mmmt) REVERT: c 96 MET cc_start: 0.7632 (mtp) cc_final: 0.7311 (mtp) REVERT: c 113 MET cc_start: 0.6475 (mmm) cc_final: 0.5997 (mmm) REVERT: d 75 GLU cc_start: 0.6952 (mp0) cc_final: 0.6477 (pm20) REVERT: d 79 LEU cc_start: 0.7335 (mp) cc_final: 0.7123 (mp) REVERT: d 94 LYS cc_start: 0.8280 (mmtt) cc_final: 0.7903 (mmtt) REVERT: d 96 MET cc_start: 0.7570 (mtp) cc_final: 0.7320 (mtp) REVERT: e 98 GLU cc_start: 0.7534 (mt-10) cc_final: 0.7318 (mt-10) REVERT: e 113 MET cc_start: 0.6968 (mmm) cc_final: 0.6461 (mmm) REVERT: f 96 MET cc_start: 0.7715 (mtm) cc_final: 0.7468 (mtm) REVERT: f 113 MET cc_start: 0.6927 (mmm) cc_final: 0.6321 (mmm) REVERT: g 35 GLU cc_start: 0.7461 (tp30) cc_final: 0.7117 (tp30) REVERT: g 55 ARG cc_start: 0.7121 (mmp-170) cc_final: 0.6893 (mmp-170) REVERT: g 96 MET cc_start: 0.6951 (mtm) cc_final: 0.6685 (mtm) REVERT: g 105 GLU cc_start: 0.8241 (mt-10) cc_final: 0.7902 (mt-10) REVERT: h 35 GLU cc_start: 0.7949 (tp30) cc_final: 0.7424 (tp30) REVERT: h 81 VAL cc_start: 0.7888 (p) cc_final: 0.7655 (p) REVERT: h 82 LEU cc_start: 0.7998 (mm) cc_final: 0.7732 (mm) REVERT: h 96 MET cc_start: 0.7173 (mtm) cc_final: 0.6942 (mtm) REVERT: i 33 LEU cc_start: 0.6884 (mt) cc_final: 0.6609 (mt) REVERT: i 35 GLU cc_start: 0.7679 (tp30) cc_final: 0.7369 (tp30) REVERT: i 44 LEU cc_start: 0.8229 (tp) cc_final: 0.7985 (tp) REVERT: i 45 LEU cc_start: 0.8453 (mt) cc_final: 0.8233 (mt) REVERT: i 71 CYS cc_start: 0.7746 (p) cc_final: 0.7454 (p) REVERT: i 92 LEU cc_start: 0.8506 (tp) cc_final: 0.8259 (tp) REVERT: i 96 MET cc_start: 0.6931 (mtm) cc_final: 0.6729 (mtm) REVERT: i 105 GLU cc_start: 0.8283 (mt-10) cc_final: 0.8004 (mt-10) REVERT: j 110 LEU cc_start: 0.8520 (mt) cc_final: 0.8200 (mt) REVERT: k 40 ARG cc_start: 0.7858 (tpp80) cc_final: 0.7512 (tpp80) REVERT: k 72 LEU cc_start: 0.6382 (tp) cc_final: 0.6086 (tp) REVERT: k 75 GLU cc_start: 0.7192 (mp0) cc_final: 0.6772 (mp0) REVERT: k 98 GLU cc_start: 0.7318 (mp0) cc_final: 0.7012 (mp0) REVERT: l 37 LEU cc_start: 0.8242 (mt) cc_final: 0.8042 (mt) REVERT: l 40 ARG cc_start: 0.7960 (tpp80) cc_final: 0.7273 (tpp80) REVERT: l 92 LEU cc_start: 0.7761 (tp) cc_final: 0.7455 (tp) REVERT: l 110 LEU cc_start: 0.8061 (mt) cc_final: 0.7826 (mt) REVERT: m 72 LEU cc_start: 0.7197 (tp) cc_final: 0.6930 (tp) REVERT: m 75 GLU cc_start: 0.7277 (mp0) cc_final: 0.6871 (mp0) REVERT: m 94 LYS cc_start: 0.8402 (tptt) cc_final: 0.8040 (tptt) REVERT: n 35 GLU cc_start: 0.7124 (tp30) cc_final: 0.6631 (tp30) REVERT: n 113 MET cc_start: 0.7978 (tpt) cc_final: 0.7544 (tpt) REVERT: o 76 GLN cc_start: 0.6370 (mp10) cc_final: 0.5913 (mp10) REVERT: o 90 LEU cc_start: 0.7761 (tp) cc_final: 0.7135 (tp) REVERT: o 94 LYS cc_start: 0.7473 (mmpt) cc_final: 0.7221 (mmpt) REVERT: p 96 MET cc_start: 0.5430 (mmp) cc_final: 0.4896 (ptp) REVERT: q 82 LEU cc_start: 0.8122 (mt) cc_final: 0.7828 (mt) REVERT: q 94 LYS cc_start: 0.7884 (mmtt) cc_final: 0.7602 (mmtt) REVERT: r 72 LEU cc_start: 0.7511 (tp) cc_final: 0.7162 (tp) REVERT: r 74 LEU cc_start: 0.7773 (mt) cc_final: 0.7513 (mt) REVERT: r 76 GLN cc_start: 0.6138 (mp10) cc_final: 0.5773 (mp10) REVERT: s 74 LEU cc_start: 0.7977 (mt) cc_final: 0.7644 (mt) REVERT: s 93 LEU cc_start: 0.8404 (mp) cc_final: 0.8030 (mp) REVERT: s 94 LYS cc_start: 0.8566 (tptm) cc_final: 0.8206 (tptm) REVERT: s 96 MET cc_start: 0.7743 (mtp) cc_final: 0.7290 (mtm) REVERT: s 113 MET cc_start: 0.8068 (tpt) cc_final: 0.7312 (tpt) REVERT: t 74 LEU cc_start: 0.8103 (mt) cc_final: 0.7849 (mt) REVERT: t 78 SER cc_start: 0.7861 (t) cc_final: 0.7403 (p) REVERT: t 113 MET cc_start: 0.8082 (tpt) cc_final: 0.7621 (tpt) REVERT: u 39 ARG cc_start: 0.7752 (mtt-85) cc_final: 0.7230 (mtt-85) REVERT: u 55 ARG cc_start: 0.6761 (mmm-85) cc_final: 0.6352 (mmm-85) REVERT: u 74 LEU cc_start: 0.7838 (mt) cc_final: 0.7626 (mt) REVERT: u 96 MET cc_start: 0.7734 (mtp) cc_final: 0.7387 (ptp) REVERT: u 113 MET cc_start: 0.7318 (mmm) cc_final: 0.6495 (mmm) REVERT: v 39 ARG cc_start: 0.7448 (ptp90) cc_final: 0.7173 (ptp90) REVERT: v 55 ARG cc_start: 0.7108 (mmm-85) cc_final: 0.6831 (mmm-85) REVERT: v 74 LEU cc_start: 0.7723 (mt) cc_final: 0.7498 (mt) REVERT: v 79 LEU cc_start: 0.7026 (mt) cc_final: 0.6793 (mt) REVERT: v 113 MET cc_start: 0.7154 (mmm) cc_final: 0.6681 (mmm) REVERT: A 15 GLU cc_start: 0.7674 (mt-10) cc_final: 0.7359 (mt-10) REVERT: A 18 LYS cc_start: 0.8409 (ttmm) cc_final: 0.8153 (ttmm) REVERT: A 22 GLU cc_start: 0.8001 (tp30) cc_final: 0.7507 (tp30) REVERT: A 23 ASN cc_start: 0.7922 (m-40) cc_final: 0.7677 (m-40) REVERT: A 74 GLU cc_start: 0.7509 (mt-10) cc_final: 0.6989 (mt-10) REVERT: A 85 SER cc_start: 0.8350 (m) cc_final: 0.7950 (t) REVERT: A 102 GLU cc_start: 0.6474 (tp30) cc_final: 0.6205 (tp30) REVERT: A 108 ASN cc_start: 0.8121 (m-40) cc_final: 0.7497 (t0) REVERT: B 12 ASP cc_start: 0.7587 (p0) cc_final: 0.6975 (p0) REVERT: B 15 GLU cc_start: 0.7488 (mt-10) cc_final: 0.7186 (mt-10) REVERT: B 17 LYS cc_start: 0.8335 (mttm) cc_final: 0.8124 (mttm) REVERT: B 22 GLU cc_start: 0.7377 (tp30) cc_final: 0.6724 (tp30) REVERT: B 23 ASN cc_start: 0.7994 (m110) cc_final: 0.7559 (m110) REVERT: B 29 CYS cc_start: 0.8001 (m) cc_final: 0.6942 (p) REVERT: B 79 LEU cc_start: 0.8060 (mt) cc_final: 0.7845 (mt) REVERT: B 106 LEU cc_start: 0.8730 (tp) cc_final: 0.8371 (tp) REVERT: B 107 ARG cc_start: 0.7908 (tpp-160) cc_final: 0.7483 (tpp-160) REVERT: C 28 LEU cc_start: 0.7756 (pp) cc_final: 0.7510 (pp) REVERT: C 41 LEU cc_start: 0.7893 (mp) cc_final: 0.7604 (mp) REVERT: C 42 ARG cc_start: 0.7435 (mtp-110) cc_final: 0.7046 (mpt180) REVERT: C 53 GLU cc_start: 0.7470 (mp0) cc_final: 0.6561 (mp0) REVERT: C 56 SER cc_start: 0.8393 (m) cc_final: 0.8151 (m) REVERT: C 70 ASP cc_start: 0.6822 (t0) cc_final: 0.6343 (t0) REVERT: C 77 LYS cc_start: 0.7797 (tppp) cc_final: 0.7547 (tppp) REVERT: C 110 LYS cc_start: 0.8265 (ttmm) cc_final: 0.7808 (ttpt) REVERT: D 15 GLU cc_start: 0.7394 (mt-10) cc_final: 0.7100 (mt-10) REVERT: D 23 ASN cc_start: 0.8062 (m-40) cc_final: 0.7641 (m-40) REVERT: D 35 GLU cc_start: 0.6957 (mp0) cc_final: 0.6751 (mp0) REVERT: D 70 ASP cc_start: 0.6695 (t0) cc_final: 0.6457 (t0) REVERT: D 75 ASN cc_start: 0.7186 (OUTLIER) cc_final: 0.6907 (t0) REVERT: D 79 LEU cc_start: 0.8125 (mt) cc_final: 0.7897 (mt) REVERT: D 84 GLU cc_start: 0.6866 (pp20) cc_final: 0.6580 (pp20) REVERT: D 87 ARG cc_start: 0.7685 (ttp80) cc_final: 0.7396 (ttp80) REVERT: D 104 LEU cc_start: 0.7795 (mt) cc_final: 0.7589 (mt) REVERT: D 105 LYS cc_start: 0.7519 (mmmt) cc_final: 0.6866 (mmmt) REVERT: D 108 ASN cc_start: 0.7865 (m-40) cc_final: 0.7256 (m-40) REVERT: E 15 GLU cc_start: 0.7772 (mt-10) cc_final: 0.7412 (mt-10) REVERT: E 16 VAL cc_start: 0.8598 (m) cc_final: 0.8303 (p) REVERT: E 22 GLU cc_start: 0.7113 (tp30) cc_final: 0.6421 (tp30) REVERT: E 23 ASN cc_start: 0.7986 (m110) cc_final: 0.7757 (m-40) REVERT: E 29 CYS cc_start: 0.8054 (m) cc_final: 0.6617 (p) REVERT: E 35 GLU cc_start: 0.7192 (pm20) cc_final: 0.5332 (pm20) REVERT: E 84 GLU cc_start: 0.7276 (pp20) cc_final: 0.6906 (pp20) REVERT: E 105 LYS cc_start: 0.7458 (mmmt) cc_final: 0.6856 (mmmt) REVERT: E 107 ARG cc_start: 0.7605 (tpp-160) cc_final: 0.6946 (tpp-160) REVERT: E 111 LEU cc_start: 0.8213 (mt) cc_final: 0.7581 (mt) REVERT: F 18 LYS cc_start: 0.8418 (mtmt) cc_final: 0.7962 (mtmt) REVERT: F 22 GLU cc_start: 0.7385 (mm-30) cc_final: 0.6706 (mm-30) REVERT: F 29 CYS cc_start: 0.7351 (m) cc_final: 0.6727 (p) REVERT: F 38 PHE cc_start: 0.6294 (m-80) cc_final: 0.5741 (m-80) REVERT: F 49 ARG cc_start: 0.6092 (ttt-90) cc_final: 0.5633 (ttt-90) REVERT: F 51 ASP cc_start: 0.7099 (m-30) cc_final: 0.6876 (m-30) REVERT: F 74 GLU cc_start: 0.7403 (mm-30) cc_final: 0.6801 (mm-30) REVERT: F 84 GLU cc_start: 0.7544 (tp30) cc_final: 0.7187 (tp30) REVERT: F 99 ILE cc_start: 0.7798 (pt) cc_final: 0.7538 (mt) REVERT: F 105 LYS cc_start: 0.7909 (mmmt) cc_final: 0.7226 (mmmt) REVERT: F 107 ARG cc_start: 0.7655 (tpp-160) cc_final: 0.7254 (tpp-160) REVERT: F 111 LEU cc_start: 0.8418 (tt) cc_final: 0.8027 (tt) REVERT: G 12 ASP cc_start: 0.6518 (p0) cc_final: 0.6181 (p0) REVERT: G 16 VAL cc_start: 0.8909 (m) cc_final: 0.8704 (p) REVERT: G 28 LEU cc_start: 0.6899 (tp) cc_final: 0.6501 (tp) REVERT: G 51 ASP cc_start: 0.7789 (m-30) cc_final: 0.7496 (m-30) REVERT: G 108 ASN cc_start: 0.7557 (m-40) cc_final: 0.7054 (m-40) REVERT: G 112 GLU cc_start: 0.7394 (mm-30) cc_final: 0.7121 (mm-30) REVERT: H 12 ASP cc_start: 0.7280 (p0) cc_final: 0.6309 (p0) REVERT: H 15 GLU cc_start: 0.7709 (mt-10) cc_final: 0.7243 (mt-10) REVERT: H 29 CYS cc_start: 0.7071 (m) cc_final: 0.6465 (p) REVERT: H 35 GLU cc_start: 0.7046 (pm20) cc_final: 0.6700 (pm20) REVERT: H 36 ARG cc_start: 0.7401 (ptp90) cc_final: 0.6934 (ptp90) REVERT: H 50 GLU cc_start: 0.6953 (tt0) cc_final: 0.5772 (tt0) REVERT: H 52 THR cc_start: 0.7673 (p) cc_final: 0.7098 (p) REVERT: H 53 GLU cc_start: 0.6967 (mp0) cc_final: 0.6280 (mp0) REVERT: H 58 ARG cc_start: 0.7399 (ptp-110) cc_final: 0.7131 (ptp-110) REVERT: H 74 GLU cc_start: 0.7221 (mp0) cc_final: 0.6875 (mp0) REVERT: H 107 ARG cc_start: 0.7430 (tpp-160) cc_final: 0.7099 (tpp-160) REVERT: I 12 ASP cc_start: 0.6776 (p0) cc_final: 0.6277 (p0) REVERT: I 15 GLU cc_start: 0.7802 (mt-10) cc_final: 0.7458 (mt-10) REVERT: I 22 GLU cc_start: 0.7919 (tp30) cc_final: 0.7693 (tp30) REVERT: I 62 ARG cc_start: 0.8127 (ptm160) cc_final: 0.7075 (ptp-170) REVERT: I 74 GLU cc_start: 0.7114 (mp0) cc_final: 0.6787 (mp0) REVERT: I 79 LEU cc_start: 0.7896 (mt) cc_final: 0.7521 (mt) REVERT: I 106 LEU cc_start: 0.8452 (tp) cc_final: 0.8200 (tp) REVERT: I 107 ARG cc_start: 0.7526 (tpp-160) cc_final: 0.7212 (tpp-160) REVERT: I 111 LEU cc_start: 0.7578 (mt) cc_final: 0.7061 (mt) REVERT: J 12 ASP cc_start: 0.7282 (p0) cc_final: 0.6885 (p0) REVERT: J 13 LEU cc_start: 0.8544 (pp) cc_final: 0.8121 (pp) REVERT: J 15 GLU cc_start: 0.7447 (mt-10) cc_final: 0.7197 (mt-10) REVERT: J 17 LYS cc_start: 0.8433 (mttm) cc_final: 0.8105 (mttm) REVERT: J 35 GLU cc_start: 0.6943 (mp0) cc_final: 0.6659 (mp0) REVERT: J 47 LEU cc_start: 0.6779 (mm) cc_final: 0.6496 (mt) REVERT: J 48 SER cc_start: 0.5830 (t) cc_final: 0.5438 (p) REVERT: J 53 GLU cc_start: 0.7338 (mm-30) cc_final: 0.7076 (mm-30) REVERT: J 71 TYR cc_start: 0.7650 (m-10) cc_final: 0.6960 (m-10) REVERT: J 77 LYS cc_start: 0.7420 (tttt) cc_final: 0.7025 (ttpp) REVERT: J 79 LEU cc_start: 0.7780 (mt) cc_final: 0.7376 (mt) REVERT: J 101 ASP cc_start: 0.7798 (t70) cc_final: 0.7477 (t0) REVERT: J 104 LEU cc_start: 0.7991 (mt) cc_final: 0.7595 (mt) REVERT: J 107 ARG cc_start: 0.7971 (tpp-160) cc_final: 0.7619 (tpp-160) REVERT: J 108 ASN cc_start: 0.7347 (m110) cc_final: 0.7119 (m110) REVERT: J 110 LYS cc_start: 0.7940 (tttp) cc_final: 0.6674 (tttm) REVERT: K 12 ASP cc_start: 0.7298 (p0) cc_final: 0.6966 (p0) REVERT: K 15 GLU cc_start: 0.7769 (mt-10) cc_final: 0.7536 (mt-10) REVERT: K 18 LYS cc_start: 0.8335 (mtmt) cc_final: 0.7841 (mtmt) REVERT: K 22 GLU cc_start: 0.8056 (tp30) cc_final: 0.7783 (tp30) REVERT: K 29 CYS cc_start: 0.7529 (m) cc_final: 0.6248 (p) REVERT: K 67 LYS cc_start: 0.8411 (tttt) cc_final: 0.8026 (ttpt) REVERT: K 87 ARG cc_start: 0.7883 (ttp80) cc_final: 0.6842 (tmm-80) REVERT: K 88 ARG cc_start: 0.7147 (mmt180) cc_final: 0.6519 (mmt180) REVERT: K 107 ARG cc_start: 0.7823 (tpp-160) cc_final: 0.7609 (tpp-160) REVERT: K 111 LEU cc_start: 0.7363 (mt) cc_final: 0.6264 (mt) REVERT: L 18 LYS cc_start: 0.8419 (mtpt) cc_final: 0.8169 (ttpt) REVERT: L 23 ASN cc_start: 0.8106 (t0) cc_final: 0.7894 (t0) REVERT: L 53 GLU cc_start: 0.6998 (tp30) cc_final: 0.6737 (tp30) REVERT: L 67 LYS cc_start: 0.8038 (tttt) cc_final: 0.7284 (mtmt) REVERT: L 84 GLU cc_start: 0.7406 (tp30) cc_final: 0.6778 (tp30) REVERT: L 87 ARG cc_start: 0.7826 (tmt-80) cc_final: 0.6755 (tmt-80) REVERT: L 88 ARG cc_start: 0.7416 (tpp80) cc_final: 0.6580 (tpp80) REVERT: L 99 ILE cc_start: 0.7764 (pt) cc_final: 0.7470 (mt) REVERT: L 101 ASP cc_start: 0.7707 (t0) cc_final: 0.7044 (m-30) REVERT: L 102 GLU cc_start: 0.7298 (mp0) cc_final: 0.6948 (mp0) REVERT: L 104 LEU cc_start: 0.7898 (mt) cc_final: 0.7525 (mt) REVERT: L 105 LYS cc_start: 0.7882 (mmmt) cc_final: 0.7459 (mmmt) REVERT: L 110 LYS cc_start: 0.8753 (ttpp) cc_final: 0.8194 (ttpt) REVERT: L 112 GLU cc_start: 0.7427 (mm-30) cc_final: 0.7153 (mm-30) REVERT: M 13 LEU cc_start: 0.8136 (pp) cc_final: 0.7496 (mm) REVERT: M 15 GLU cc_start: 0.7229 (mt-10) cc_final: 0.6983 (mt-10) REVERT: M 17 LYS cc_start: 0.8540 (mttp) cc_final: 0.8260 (mttp) REVERT: M 18 LYS cc_start: 0.8261 (mtmt) cc_final: 0.7830 (mtmt) REVERT: M 38 PHE cc_start: 0.6032 (m-80) cc_final: 0.5044 (m-80) REVERT: M 53 GLU cc_start: 0.7051 (mt-10) cc_final: 0.6840 (mt-10) REVERT: M 67 LYS cc_start: 0.8130 (tttt) cc_final: 0.7549 (ttpt) REVERT: M 70 ASP cc_start: 0.6443 (t0) cc_final: 0.6005 (t0) REVERT: M 88 ARG cc_start: 0.6981 (ttm-80) cc_final: 0.6706 (ttm-80) REVERT: M 101 ASP cc_start: 0.7331 (m-30) cc_final: 0.6810 (m-30) REVERT: M 104 LEU cc_start: 0.8013 (mt) cc_final: 0.7687 (mt) REVERT: N 12 ASP cc_start: 0.7015 (p0) cc_final: 0.6795 (p0) REVERT: N 13 LEU cc_start: 0.8434 (pp) cc_final: 0.7543 (pp) REVERT: N 15 GLU cc_start: 0.7578 (mt-10) cc_final: 0.7317 (mt-10) REVERT: N 17 LYS cc_start: 0.8461 (mttp) cc_final: 0.8192 (mttp) REVERT: N 29 CYS cc_start: 0.6862 (m) cc_final: 0.5776 (p) REVERT: N 41 LEU cc_start: 0.8014 (mp) cc_final: 0.7801 (mp) REVERT: N 42 ARG cc_start: 0.8038 (ptm-80) cc_final: 0.7654 (ptm-80) REVERT: N 48 SER cc_start: 0.6432 (t) cc_final: 0.5496 (t) REVERT: N 51 ASP cc_start: 0.7349 (m-30) cc_final: 0.6967 (m-30) REVERT: N 64 ARG cc_start: 0.7627 (mtm180) cc_final: 0.7285 (mtm180) REVERT: N 67 LYS cc_start: 0.7906 (tttt) cc_final: 0.7098 (ttpt) REVERT: N 88 ARG cc_start: 0.7314 (mtt-85) cc_final: 0.6917 (mtt-85) REVERT: N 104 LEU cc_start: 0.8343 (mt) cc_final: 0.7986 (mt) REVERT: N 107 ARG cc_start: 0.8086 (tpp-160) cc_final: 0.6977 (tpp-160) REVERT: O 17 LYS cc_start: 0.8400 (mmtm) cc_final: 0.8070 (mmtm) REVERT: O 50 GLU cc_start: 0.6895 (tt0) cc_final: 0.6579 (tt0) REVERT: O 53 GLU cc_start: 0.7469 (mm-30) cc_final: 0.6895 (mm-30) REVERT: O 67 LYS cc_start: 0.7456 (tttt) cc_final: 0.6957 (mtpp) REVERT: O 77 LYS cc_start: 0.7724 (ttmt) cc_final: 0.7431 (ttmm) REVERT: O 80 ASP cc_start: 0.8172 (m-30) cc_final: 0.7970 (m-30) REVERT: O 107 ARG cc_start: 0.7409 (mmp-170) cc_final: 0.7113 (mmp-170) REVERT: P 17 LYS cc_start: 0.8614 (mmtt) cc_final: 0.8231 (mmtt) REVERT: P 50 GLU cc_start: 0.7133 (tt0) cc_final: 0.6706 (tt0) REVERT: P 62 ARG cc_start: 0.8081 (ttt180) cc_final: 0.7716 (ttt180) REVERT: P 70 ASP cc_start: 0.7193 (t0) cc_final: 0.6504 (t0) REVERT: P 77 LYS cc_start: 0.8109 (tttt) cc_final: 0.7717 (ttmm) REVERT: P 101 ASP cc_start: 0.7746 (t0) cc_final: 0.7480 (t70) REVERT: P 106 LEU cc_start: 0.8482 (tp) cc_final: 0.8173 (tp) REVERT: P 108 ASN cc_start: 0.7881 (t0) cc_final: 0.7522 (t0) REVERT: Q 24 LEU cc_start: 0.8238 (tp) cc_final: 0.8004 (tt) REVERT: Q 35 GLU cc_start: 0.6950 (mp0) cc_final: 0.6744 (mp0) REVERT: Q 54 GLU cc_start: 0.6988 (tm-30) cc_final: 0.6639 (tm-30) REVERT: Q 55 ILE cc_start: 0.7776 (mm) cc_final: 0.7270 (mm) REVERT: Q 64 ARG cc_start: 0.7258 (mtt180) cc_final: 0.7029 (mtt180) REVERT: Q 101 ASP cc_start: 0.7941 (t70) cc_final: 0.7693 (t0) REVERT: Q 102 GLU cc_start: 0.7872 (mm-30) cc_final: 0.7637 (mm-30) REVERT: Q 107 ARG cc_start: 0.7894 (tpp-160) cc_final: 0.7552 (tpp-160) REVERT: Q 108 ASN cc_start: 0.8129 (m110) cc_final: 0.7875 (m110) REVERT: R 16 VAL cc_start: 0.8614 (m) cc_final: 0.8344 (p) REVERT: R 22 GLU cc_start: 0.7376 (tp30) cc_final: 0.7021 (tp30) REVERT: R 23 ASN cc_start: 0.7890 (t0) cc_final: 0.7137 (t0) REVERT: R 24 LEU cc_start: 0.8268 (tp) cc_final: 0.7866 (tt) REVERT: R 36 ARG cc_start: 0.7218 (ttp80) cc_final: 0.6753 (ttp80) REVERT: R 49 ARG cc_start: 0.6315 (ttt-90) cc_final: 0.5228 (ttt-90) REVERT: R 53 GLU cc_start: 0.7604 (mm-30) cc_final: 0.7289 (mm-30) REVERT: R 61 SER cc_start: 0.8316 (t) cc_final: 0.7805 (p) REVERT: R 67 LYS cc_start: 0.8030 (tttt) cc_final: 0.7433 (mtpp) REVERT: R 70 ASP cc_start: 0.6873 (t70) cc_final: 0.6627 (t0) REVERT: R 88 ARG cc_start: 0.6700 (ttm-80) cc_final: 0.6058 (ttm-80) REVERT: R 95 LEU cc_start: 0.6223 (tp) cc_final: 0.5849 (tp) REVERT: R 105 LYS cc_start: 0.8040 (mmmt) cc_final: 0.7748 (mmmt) REVERT: S 18 LYS cc_start: 0.8283 (tttp) cc_final: 0.8057 (tttp) REVERT: S 22 GLU cc_start: 0.7610 (tp30) cc_final: 0.7286 (tp30) REVERT: S 25 ARG cc_start: 0.7984 (tpt-90) cc_final: 0.7289 (ttt-90) REVERT: S 37 HIS cc_start: 0.6893 (m90) cc_final: 0.6514 (m-70) REVERT: S 42 ARG cc_start: 0.7565 (ptm-80) cc_final: 0.7342 (ptt90) REVERT: S 48 SER cc_start: 0.7196 (t) cc_final: 0.6548 (p) REVERT: S 58 ARG cc_start: 0.6661 (mtm110) cc_final: 0.6325 (mtm110) REVERT: S 105 LYS cc_start: 0.8389 (mmmt) cc_final: 0.7942 (mmmt) REVERT: T 16 VAL cc_start: 0.8413 (m) cc_final: 0.8120 (p) REVERT: T 29 CYS cc_start: 0.7633 (p) cc_final: 0.6994 (t) REVERT: T 36 ARG cc_start: 0.7382 (ppt170) cc_final: 0.6434 (ppt170) REVERT: T 37 HIS cc_start: 0.6096 (m90) cc_final: 0.5532 (m170) REVERT: T 105 LYS cc_start: 0.8397 (tptt) cc_final: 0.7882 (tptt) REVERT: T 107 ARG cc_start: 0.7671 (tpp-160) cc_final: 0.7128 (tpp-160) REVERT: T 110 LYS cc_start: 0.8869 (tttp) cc_final: 0.8020 (tttt) REVERT: T 112 GLU cc_start: 0.8052 (mm-30) cc_final: 0.7727 (mm-30) REVERT: U 16 VAL cc_start: 0.8227 (m) cc_final: 0.7894 (p) REVERT: U 17 LYS cc_start: 0.8520 (mtpp) cc_final: 0.8311 (mtpp) REVERT: U 52 THR cc_start: 0.7979 (p) cc_final: 0.7680 (t) REVERT: U 102 GLU cc_start: 0.7797 (tp30) cc_final: 0.7280 (tp30) REVERT: U 107 ARG cc_start: 0.7749 (tpp-160) cc_final: 0.7033 (tpp-160) REVERT: U 110 LYS cc_start: 0.8773 (ttmt) cc_final: 0.8522 (ttmt) REVERT: V 28 LEU cc_start: 0.8192 (tp) cc_final: 0.7967 (tp) REVERT: V 36 ARG cc_start: 0.7553 (ptp90) cc_final: 0.6860 (ptp90) REVERT: V 42 ARG cc_start: 0.7786 (ttt90) cc_final: 0.7516 (ttt90) REVERT: V 49 ARG cc_start: 0.6655 (mtp-110) cc_final: 0.6447 (mmm-85) REVERT: V 67 LYS cc_start: 0.7913 (ttmm) cc_final: 0.7260 (ttmt) REVERT: V 75 ASN cc_start: 0.8478 (t0) cc_final: 0.8076 (t0) REVERT: V 77 LYS cc_start: 0.8176 (mtmm) cc_final: 0.7893 (mtpp) REVERT: V 112 GLU cc_start: 0.7935 (mm-30) cc_final: 0.7281 (mm-30) outliers start: 3 outliers final: 0 residues processed: 1603 average time/residue: 0.5331 time to fit residues: 1309.4219 Evaluate side-chains 1572 residues out of total 3916 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1571 time to evaluate : 4.148 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 396 random chunks: chunk 260 optimal weight: 2.9990 chunk 124 optimal weight: 6.9990 chunk 184 optimal weight: 0.7980 chunk 364 optimal weight: 0.8980 chunk 23 optimal weight: 0.9990 chunk 298 optimal weight: 6.9990 chunk 158 optimal weight: 8.9990 chunk 250 optimal weight: 0.7980 chunk 380 optimal weight: 4.9990 chunk 323 optimal weight: 2.9990 chunk 137 optimal weight: 10.0000 overall best weight: 1.2984 ------------------------------------------------------------------------------- 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** D 73 GLN E 37 HIS ** E 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 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 23 ASN ** J 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** M 37 HIS ** M 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 37 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** O 73 GLN ** P 40 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** P 73 GLN ** 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** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4221 r_free = 0.4221 target = 0.179531 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3773 r_free = 0.3773 target = 0.146703 restraints weight = 67124.417| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3841 r_free = 0.3841 target = 0.151518 restraints weight = 37593.814| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3886 r_free = 0.3886 target = 0.154866 restraints weight = 24125.181| |-----------------------------------------------------------------------------| r_work (final): 0.3867 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6444 moved from start: 0.6555 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= 0.146 Angle : 0.749 14.556 46662 Z= 0.393 Chirality : 0.047 0.270 5478 Planarity : 0.004 0.065 5962 Dihedral : 6.607 88.593 4642 Min Nonbonded Distance : 2.351 Molprobity Statistics. All-atom Clashscore : 12.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.05 % Favored : 91.95 % Rotamer: Outliers : 0.03 % Allowed : 0.26 % Favored : 99.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.32 (0.14), residues: 4136 helix: 0.44 (0.10), residues: 3080 sheet: None (None), residues: 0 loop : -2.01 (0.20), residues: 1056 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.024 0.002 TRP g 54 HIS 0.007 0.001 HIS J 37 PHE 0.033 0.002 PHE K 94 TYR 0.022 0.002 TYR U 27 ARG 0.011 0.001 ARG v 39 Details of bonding type rmsd hydrogen bonds : bond 0.03985 ( 1826) hydrogen bonds : angle 5.24310 ( 5478) SS BOND : bond 0.00273 ( 22) SS BOND : angle 0.68645 ( 44) covalent geometry : bond 0.00294 (34804) covalent geometry : angle 0.74873 (46618) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 20461.85 seconds wall clock time: 358 minutes 57.94 seconds (21537.94 seconds total)