Starting phenix.real_space_refine on Sun Jan 19 04:49:59 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/3j06_5185/01_2025/3j06_5185.cif Found real_map, /net/cci-nas-00/data/ceres_data/3j06_5185/01_2025/3j06_5185.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/3j06_5185/01_2025/3j06_5185.map" default_real_map = "/net/cci-nas-00/data/ceres_data/3j06_5185/01_2025/3j06_5185.map" model { file = "/net/cci-nas-00/data/ceres_data/3j06_5185/01_2025/3j06_5185.cif" } default_model = "/net/cci-nas-00/data/ceres_data/3j06_5185/01_2025/3j06_5185.cif" } resolution = 3.3 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 ------------------------------------------------------------------------------- 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= 0.229 sd= 1.474 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 5 Type Number sf(0) Gaussians P 147 5.49 5 S 49 5.16 5 C 38906 2.51 5 N 11074 2.21 5 O 12740 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 343 residue(s): 0.14s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 62916 Number of models: 1 Model: "" Number of chains: 2 Chain: "0" Number of atoms: 1219 Number of conformers: 2 Conformer: "A" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} Conformer: "B" Number of residues, atoms: 155, 1210 Classifications: {'peptide': 155} Link IDs: {'PTRANS': 8, 'TRANS': 146} bond proxies already assigned to first conformer: 1224 Chain: "A1" Number of atoms: 65 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 65 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 2, 'rna3p_pyr': 1} Link IDs: {'rna3p': 2} Restraints were copied for chains: T, X, d, h, l, p, t, x, A9, E, 3, 7, C, G, M, K, O, A5, R, V, Z, b, f, j, n, r, v, z, 1, A3, 5, A7, 9, AB, AD, AF, I, AH, AJ, AL, AN, Q, AP, AR, AT, AV, AX, AZ, 4, 8, D, H, L, P, A, AI, S, W, AQ, c, g, k, o, s, w, U, AY, 2, 6, B, F, J, N, A0, A2, A4, A6, A8, AA, AC, AE, AG, AK, AM, AO, AS, AU, AW, Y, a, e, i, m, q, u, y Residues with excluded nonbonded symmetry interactions: 49 residue: pdb=" N AGLN B 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN B 39 " occ=0.50 residue: pdb=" N AGLN D 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN D 39 " occ=0.50 residue: pdb=" N AGLN F 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN F 39 " occ=0.50 residue: pdb=" N AGLN H 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN H 39 " occ=0.50 residue: pdb=" N AGLN J 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN J 39 " occ=0.50 residue: pdb=" N AGLN L 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN L 39 " occ=0.50 residue: pdb=" N AGLN N 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN N 39 " occ=0.50 residue: pdb=" N AGLN P 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN P 39 " occ=0.50 residue: pdb=" N AGLN S 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN S 39 " occ=0.50 residue: pdb=" N AGLN U 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN U 39 " occ=0.50 residue: pdb=" N AGLN W 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN W 39 " occ=0.50 residue: pdb=" N AGLN Y 39 " occ=0.50 ... (16 atoms not shown) pdb=" NE2BGLN Y 39 " occ=0.50 ... (remaining 37 not shown) Time building chain proxies: 10.48, per 1000 atoms: 0.17 Number of scatterers: 62916 At special positions: 0 Unit cell: (193.787, 193.787, 113.839, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 49 16.00 P 147 15.00 O 12740 8.00 N 11074 7.00 C 38906 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 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: 13.02 Conformation dependent library (CDL) restraints added in 10.8 seconds 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 14700 Finding SS restraints... Secondary structure from input PDB file: 441 helices and 0 sheets defined 55.5% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 14.72 Creating SS restraints... Processing helix chain 'A' and resid 6 through 8 No H-bonds generated for 'chain 'A' and resid 6 through 8' Processing helix chain 'A' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU A 13 " --> pdb=" O GLN A 9 " (cutoff:3.500A) Processing helix chain 'A' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE A 24 " --> pdb=" O PRO A 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS A 27 " --> pdb=" O LEU A 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN A 29 " --> pdb=" O ASN A 25 " (cutoff:3.500A) Processing helix chain 'A' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL A 44 " --> pdb=" O ALA A 40 " (cutoff:3.500A) Processing helix chain 'A' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU A 83 " --> pdb=" O LEU A 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU A 84 " --> pdb=" O VAL A 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY A 85 " --> pdb=" O THR A 81 " (cutoff:3.500A) Processing helix chain 'A' and resid 96 through 100 Processing helix chain 'A' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP A 109 " --> pdb=" O ALA A 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA A 110 " --> pdb=" O GLU A 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG A 112 " --> pdb=" O LEU A 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP A 115 " --> pdb=" O THR A 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA A 120 " --> pdb=" O ASP A 116 " (cutoff:3.500A) Processing helix chain 'A' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU A 132 " --> pdb=" O LEU A 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG A 134 " --> pdb=" O VAL A 130 " (cutoff:3.500A) Processing helix chain 'A' and resid 140 through 145 Processing helix chain 'B' and resid 6 through 8 No H-bonds generated for 'chain 'B' and resid 6 through 8' Processing helix chain 'B' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU B 13 " --> pdb=" O GLN B 9 " (cutoff:3.500A) Processing helix chain 'B' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE B 24 " --> pdb=" O PRO B 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS B 27 " --> pdb=" O LEU B 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN B 29 " --> pdb=" O ASN B 25 " (cutoff:3.500A) Processing helix chain 'B' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL B 44 " --> pdb=" O ALA B 40 " (cutoff:3.500A) Processing helix chain 'B' and resid 76 through 85 removed outlier: 3.658A pdb=" N LEU B 83 " --> pdb=" O LEU B 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU B 84 " --> pdb=" O VAL B 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY B 85 " --> pdb=" O THR B 81 " (cutoff:3.500A) Processing helix chain 'B' and resid 96 through 100 Processing helix chain 'B' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP B 109 " --> pdb=" O ALA B 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA B 110 " --> pdb=" O GLU B 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG B 112 " --> pdb=" O LEU B 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP B 115 " --> pdb=" O THR B 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA B 120 " --> pdb=" O ASP B 116 " (cutoff:3.500A) Processing helix chain 'B' and resid 128 through 134 removed outlier: 3.539A pdb=" N LEU B 132 " --> pdb=" O LEU B 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG B 134 " --> pdb=" O VAL B 130 " (cutoff:3.500A) Processing helix chain 'B' and resid 140 through 145 Processing helix chain 'D' and resid 6 through 8 No H-bonds generated for 'chain 'D' and resid 6 through 8' Processing helix chain 'D' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU D 13 " --> pdb=" O GLN D 9 " (cutoff:3.500A) Processing helix chain 'D' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE D 24 " --> pdb=" O PRO D 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS D 27 " --> pdb=" O LEU D 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN D 29 " --> pdb=" O ASN D 25 " (cutoff:3.500A) Processing helix chain 'D' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL D 44 " --> pdb=" O ALA D 40 " (cutoff:3.500A) Processing helix chain 'D' and resid 76 through 85 removed outlier: 3.658A pdb=" N LEU D 83 " --> pdb=" O LEU D 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU D 84 " --> pdb=" O VAL D 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY D 85 " --> pdb=" O THR D 81 " (cutoff:3.500A) Processing helix chain 'D' and resid 96 through 100 Processing helix chain 'D' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP D 109 " --> pdb=" O ALA D 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA D 110 " --> pdb=" O GLU D 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG D 112 " --> pdb=" O LEU D 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP D 115 " --> pdb=" O THR D 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA D 120 " --> pdb=" O ASP D 116 " (cutoff:3.500A) Processing helix chain 'D' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU D 132 " --> pdb=" O LEU D 128 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ARG D 134 " --> pdb=" O VAL D 130 " (cutoff:3.500A) Processing helix chain 'D' and resid 140 through 145 Processing helix chain 'F' and resid 6 through 8 No H-bonds generated for 'chain 'F' and resid 6 through 8' Processing helix chain 'F' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU F 13 " --> pdb=" O GLN F 9 " (cutoff:3.500A) Processing helix chain 'F' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE F 24 " --> pdb=" O PRO F 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS F 27 " --> pdb=" O LEU F 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN F 29 " --> pdb=" O ASN F 25 " (cutoff:3.500A) Processing helix chain 'F' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL F 44 " --> pdb=" O ALA F 40 " (cutoff:3.500A) Processing helix chain 'F' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU F 83 " --> pdb=" O LEU F 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU F 84 " --> pdb=" O VAL F 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY F 85 " --> pdb=" O THR F 81 " (cutoff:3.500A) Processing helix chain 'F' and resid 96 through 100 Processing helix chain 'F' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP F 109 " --> pdb=" O ALA F 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA F 110 " --> pdb=" O GLU F 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG F 112 " --> pdb=" O LEU F 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP F 115 " --> pdb=" O THR F 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA F 120 " --> pdb=" O ASP F 116 " (cutoff:3.500A) Processing helix chain 'F' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU F 132 " --> pdb=" O LEU F 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG F 134 " --> pdb=" O VAL F 130 " (cutoff:3.500A) Processing helix chain 'F' and resid 140 through 145 Processing helix chain 'H' and resid 6 through 8 No H-bonds generated for 'chain 'H' and resid 6 through 8' Processing helix chain 'H' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU H 13 " --> pdb=" O GLN H 9 " (cutoff:3.500A) Processing helix chain 'H' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILE H 24 " --> pdb=" O PRO H 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS H 27 " --> pdb=" O LEU H 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASN H 29 " --> pdb=" O ASN H 25 " (cutoff:3.500A) Processing helix chain 'H' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL H 44 " --> pdb=" O ALA H 40 " (cutoff:3.500A) Processing helix chain 'H' and resid 76 through 85 removed outlier: 3.658A pdb=" N LEU H 83 " --> pdb=" O LEU H 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU H 84 " --> pdb=" O VAL H 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY H 85 " --> pdb=" O THR H 81 " (cutoff:3.500A) Processing helix chain 'H' and resid 96 through 100 Processing helix chain 'H' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP H 109 " --> pdb=" O ALA H 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA H 110 " --> pdb=" O GLU H 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG H 112 " --> pdb=" O LEU H 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP H 115 " --> pdb=" O THR H 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA H 120 " --> pdb=" O ASP H 116 " (cutoff:3.500A) Processing helix chain 'H' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU H 132 " --> pdb=" O LEU H 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG H 134 " --> pdb=" O VAL H 130 " (cutoff:3.500A) Processing helix chain 'H' and resid 140 through 145 Processing helix chain 'J' and resid 6 through 8 No H-bonds generated for 'chain 'J' and resid 6 through 8' Processing helix chain 'J' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU J 13 " --> pdb=" O GLN J 9 " (cutoff:3.500A) Processing helix chain 'J' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE J 24 " --> pdb=" O PRO J 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS J 27 " --> pdb=" O LEU J 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN J 29 " --> pdb=" O ASN J 25 " (cutoff:3.500A) Processing helix chain 'J' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL J 44 " --> pdb=" O ALA J 40 " (cutoff:3.500A) Processing helix chain 'J' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU J 83 " --> pdb=" O LEU J 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU J 84 " --> pdb=" O VAL J 80 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY J 85 " --> pdb=" O THR J 81 " (cutoff:3.500A) Processing helix chain 'J' and resid 96 through 100 Processing helix chain 'J' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP J 109 " --> pdb=" O ALA J 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA J 110 " --> pdb=" O GLU J 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG J 112 " --> pdb=" O LEU J 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP J 115 " --> pdb=" O THR J 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA J 120 " --> pdb=" O ASP J 116 " (cutoff:3.500A) Processing helix chain 'J' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU J 132 " --> pdb=" O LEU J 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG J 134 " --> pdb=" O VAL J 130 " (cutoff:3.500A) Processing helix chain 'J' and resid 140 through 145 Processing helix chain 'L' and resid 6 through 8 No H-bonds generated for 'chain 'L' and resid 6 through 8' Processing helix chain 'L' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU L 13 " --> pdb=" O GLN L 9 " (cutoff:3.500A) Processing helix chain 'L' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILE L 24 " --> pdb=" O PRO L 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS L 27 " --> pdb=" O LEU L 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN L 29 " --> pdb=" O ASN L 25 " (cutoff:3.500A) Processing helix chain 'L' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL L 44 " --> pdb=" O ALA L 40 " (cutoff:3.500A) Processing helix chain 'L' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU L 83 " --> pdb=" O LEU L 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU L 84 " --> pdb=" O VAL L 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY L 85 " --> pdb=" O THR L 81 " (cutoff:3.500A) Processing helix chain 'L' and resid 96 through 100 Processing helix chain 'L' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP L 109 " --> pdb=" O ALA L 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA L 110 " --> pdb=" O GLU L 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG L 112 " --> pdb=" O LEU L 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP L 115 " --> pdb=" O THR L 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA L 120 " --> pdb=" O ASP L 116 " (cutoff:3.500A) Processing helix chain 'L' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU L 132 " --> pdb=" O LEU L 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG L 134 " --> pdb=" O VAL L 130 " (cutoff:3.500A) Processing helix chain 'L' and resid 140 through 145 Processing helix chain 'N' and resid 6 through 8 No H-bonds generated for 'chain 'N' and resid 6 through 8' Processing helix chain 'N' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU N 13 " --> pdb=" O GLN N 9 " (cutoff:3.500A) Processing helix chain 'N' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE N 24 " --> pdb=" O PRO N 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS N 27 " --> pdb=" O LEU N 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN N 29 " --> pdb=" O ASN N 25 " (cutoff:3.500A) Processing helix chain 'N' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL N 44 " --> pdb=" O ALA N 40 " (cutoff:3.500A) Processing helix chain 'N' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU N 83 " --> pdb=" O LEU N 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU N 84 " --> pdb=" O VAL N 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY N 85 " --> pdb=" O THR N 81 " (cutoff:3.500A) Processing helix chain 'N' and resid 96 through 100 Processing helix chain 'N' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP N 109 " --> pdb=" O ALA N 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA N 110 " --> pdb=" O GLU N 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG N 112 " --> pdb=" O LEU N 108 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP N 115 " --> pdb=" O THR N 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA N 120 " --> pdb=" O ASP N 116 " (cutoff:3.500A) Processing helix chain 'N' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU N 132 " --> pdb=" O LEU N 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG N 134 " --> pdb=" O VAL N 130 " (cutoff:3.500A) Processing helix chain 'N' and resid 140 through 145 Processing helix chain 'P' and resid 6 through 8 No H-bonds generated for 'chain 'P' and resid 6 through 8' Processing helix chain 'P' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU P 13 " --> pdb=" O GLN P 9 " (cutoff:3.500A) Processing helix chain 'P' and resid 19 through 31 removed outlier: 3.743A pdb=" N ILE P 24 " --> pdb=" O PRO P 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS P 27 " --> pdb=" O LEU P 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN P 29 " --> pdb=" O ASN P 25 " (cutoff:3.500A) Processing helix chain 'P' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL P 44 " --> pdb=" O ALA P 40 " (cutoff:3.500A) Processing helix chain 'P' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU P 83 " --> pdb=" O LEU P 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU P 84 " --> pdb=" O VAL P 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY P 85 " --> pdb=" O THR P 81 " (cutoff:3.500A) Processing helix chain 'P' and resid 96 through 100 Processing helix chain 'P' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP P 109 " --> pdb=" O ALA P 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA P 110 " --> pdb=" O GLU P 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG P 112 " --> pdb=" O LEU P 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP P 115 " --> pdb=" O THR P 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA P 120 " --> pdb=" O ASP P 116 " (cutoff:3.500A) Processing helix chain 'P' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU P 132 " --> pdb=" O LEU P 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG P 134 " --> pdb=" O VAL P 130 " (cutoff:3.500A) Processing helix chain 'P' and resid 140 through 145 Processing helix chain 'S' and resid 6 through 8 No H-bonds generated for 'chain 'S' and resid 6 through 8' Processing helix chain 'S' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU S 13 " --> pdb=" O GLN S 9 " (cutoff:3.500A) Processing helix chain 'S' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE S 24 " --> pdb=" O PRO S 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS S 27 " --> pdb=" O LEU S 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASN S 29 " --> pdb=" O ASN S 25 " (cutoff:3.500A) Processing helix chain 'S' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL S 44 " --> pdb=" O ALA S 40 " (cutoff:3.500A) Processing helix chain 'S' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU S 83 " --> pdb=" O LEU S 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU S 84 " --> pdb=" O VAL S 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY S 85 " --> pdb=" O THR S 81 " (cutoff:3.500A) Processing helix chain 'S' and resid 96 through 100 Processing helix chain 'S' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP S 109 " --> pdb=" O ALA S 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA S 110 " --> pdb=" O GLU S 106 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ARG S 112 " --> pdb=" O LEU S 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP S 115 " --> pdb=" O THR S 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA S 120 " --> pdb=" O ASP S 116 " (cutoff:3.500A) Processing helix chain 'S' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU S 132 " --> pdb=" O LEU S 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG S 134 " --> pdb=" O VAL S 130 " (cutoff:3.500A) Processing helix chain 'S' and resid 140 through 145 Processing helix chain 'U' and resid 6 through 8 No H-bonds generated for 'chain 'U' and resid 6 through 8' Processing helix chain 'U' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU U 13 " --> pdb=" O GLN U 9 " (cutoff:3.500A) Processing helix chain 'U' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE U 24 " --> pdb=" O PRO U 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS U 27 " --> pdb=" O LEU U 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN U 29 " --> pdb=" O ASN U 25 " (cutoff:3.500A) Processing helix chain 'U' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL U 44 " --> pdb=" O ALA U 40 " (cutoff:3.500A) Processing helix chain 'U' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU U 83 " --> pdb=" O LEU U 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU U 84 " --> pdb=" O VAL U 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY U 85 " --> pdb=" O THR U 81 " (cutoff:3.500A) Processing helix chain 'U' and resid 96 through 100 Processing helix chain 'U' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP U 109 " --> pdb=" O ALA U 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA U 110 " --> pdb=" O GLU U 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG U 112 " --> pdb=" O LEU U 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP U 115 " --> pdb=" O THR U 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA U 120 " --> pdb=" O ASP U 116 " (cutoff:3.500A) Processing helix chain 'U' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU U 132 " --> pdb=" O LEU U 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG U 134 " --> pdb=" O VAL U 130 " (cutoff:3.500A) Processing helix chain 'U' and resid 140 through 145 Processing helix chain 'W' and resid 6 through 8 No H-bonds generated for 'chain 'W' and resid 6 through 8' Processing helix chain 'W' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU W 13 " --> pdb=" O GLN W 9 " (cutoff:3.500A) Processing helix chain 'W' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE W 24 " --> pdb=" O PRO W 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS W 27 " --> pdb=" O LEU W 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASN W 29 " --> pdb=" O ASN W 25 " (cutoff:3.500A) Processing helix chain 'W' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL W 44 " --> pdb=" O ALA W 40 " (cutoff:3.500A) Processing helix chain 'W' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU W 83 " --> pdb=" O LEU W 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU W 84 " --> pdb=" O VAL W 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY W 85 " --> pdb=" O THR W 81 " (cutoff:3.500A) Processing helix chain 'W' and resid 96 through 100 Processing helix chain 'W' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP W 109 " --> pdb=" O ALA W 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA W 110 " --> pdb=" O GLU W 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG W 112 " --> pdb=" O LEU W 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP W 115 " --> pdb=" O THR W 111 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALA W 120 " --> pdb=" O ASP W 116 " (cutoff:3.500A) Processing helix chain 'W' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU W 132 " --> pdb=" O LEU W 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG W 134 " --> pdb=" O VAL W 130 " (cutoff:3.500A) Processing helix chain 'W' and resid 140 through 145 Processing helix chain 'Y' and resid 6 through 8 No H-bonds generated for 'chain 'Y' and resid 6 through 8' Processing helix chain 'Y' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU Y 13 " --> pdb=" O GLN Y 9 " (cutoff:3.500A) Processing helix chain 'Y' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILE Y 24 " --> pdb=" O PRO Y 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS Y 27 " --> pdb=" O LEU Y 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN Y 29 " --> pdb=" O ASN Y 25 " (cutoff:3.500A) Processing helix chain 'Y' and resid 37 through 46 removed outlier: 3.750A pdb=" N VAL Y 44 " --> pdb=" O ALA Y 40 " (cutoff:3.500A) Processing helix chain 'Y' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU Y 83 " --> pdb=" O LEU Y 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU Y 84 " --> pdb=" O VAL Y 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY Y 85 " --> pdb=" O THR Y 81 " (cutoff:3.500A) Processing helix chain 'Y' and resid 96 through 100 Processing helix chain 'Y' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP Y 109 " --> pdb=" O ALA Y 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA Y 110 " --> pdb=" O GLU Y 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG Y 112 " --> pdb=" O LEU Y 108 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASP Y 115 " --> pdb=" O THR Y 111 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALA Y 120 " --> pdb=" O ASP Y 116 " (cutoff:3.500A) Processing helix chain 'Y' and resid 128 through 134 removed outlier: 3.541A pdb=" N LEU Y 132 " --> pdb=" O LEU Y 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG Y 134 " --> pdb=" O VAL Y 130 " (cutoff:3.500A) Processing helix chain 'Y' and resid 140 through 145 Processing helix chain '0' and resid 6 through 8 No H-bonds generated for 'chain '0' and resid 6 through 8' Processing helix chain '0' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU 0 13 " --> pdb=" O GLN 0 9 " (cutoff:3.500A) Processing helix chain '0' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE 0 24 " --> pdb=" O PRO 0 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS 0 27 " --> pdb=" O LEU 0 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN 0 29 " --> pdb=" O ASN 0 25 " (cutoff:3.500A) Processing helix chain '0' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL 0 44 " --> pdb=" O ALA 0 40 " (cutoff:3.500A) Processing helix chain '0' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU 0 83 " --> pdb=" O LEU 0 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU 0 84 " --> pdb=" O VAL 0 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY 0 85 " --> pdb=" O THR 0 81 " (cutoff:3.500A) Processing helix chain '0' and resid 96 through 100 Processing helix chain '0' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP 0 109 " --> pdb=" O ALA 0 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA 0 110 " --> pdb=" O GLU 0 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG 0 112 " --> pdb=" O LEU 0 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP 0 115 " --> pdb=" O THR 0 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA 0 120 " --> pdb=" O ASP 0 116 " (cutoff:3.500A) Processing helix chain '0' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU 0 132 " --> pdb=" O LEU 0 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG 0 134 " --> pdb=" O VAL 0 130 " (cutoff:3.500A) Processing helix chain '0' and resid 140 through 145 Processing helix chain '2' and resid 6 through 8 No H-bonds generated for 'chain '2' and resid 6 through 8' Processing helix chain '2' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU 2 13 " --> pdb=" O GLN 2 9 " (cutoff:3.500A) Processing helix chain '2' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE 2 24 " --> pdb=" O PRO 2 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS 2 27 " --> pdb=" O LEU 2 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN 2 29 " --> pdb=" O ASN 2 25 " (cutoff:3.500A) Processing helix chain '2' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL 2 44 " --> pdb=" O ALA 2 40 " (cutoff:3.500A) Processing helix chain '2' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU 2 83 " --> pdb=" O LEU 2 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU 2 84 " --> pdb=" O VAL 2 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY 2 85 " --> pdb=" O THR 2 81 " (cutoff:3.500A) Processing helix chain '2' and resid 96 through 100 Processing helix chain '2' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP 2 109 " --> pdb=" O ALA 2 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA 2 110 " --> pdb=" O GLU 2 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG 2 112 " --> pdb=" O LEU 2 108 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP 2 115 " --> pdb=" O THR 2 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA 2 120 " --> pdb=" O ASP 2 116 " (cutoff:3.500A) Processing helix chain '2' and resid 128 through 134 removed outlier: 3.539A pdb=" N LEU 2 132 " --> pdb=" O LEU 2 128 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ARG 2 134 " --> pdb=" O VAL 2 130 " (cutoff:3.500A) Processing helix chain '2' and resid 140 through 145 Processing helix chain '4' and resid 6 through 8 No H-bonds generated for 'chain '4' and resid 6 through 8' Processing helix chain '4' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU 4 13 " --> pdb=" O GLN 4 9 " (cutoff:3.500A) Processing helix chain '4' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE 4 24 " --> pdb=" O PRO 4 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS 4 27 " --> pdb=" O LEU 4 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASN 4 29 " --> pdb=" O ASN 4 25 " (cutoff:3.500A) Processing helix chain '4' and resid 37 through 46 removed outlier: 3.750A pdb=" N VAL 4 44 " --> pdb=" O ALA 4 40 " (cutoff:3.500A) Processing helix chain '4' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU 4 83 " --> pdb=" O LEU 4 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU 4 84 " --> pdb=" O VAL 4 80 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY 4 85 " --> pdb=" O THR 4 81 " (cutoff:3.500A) Processing helix chain '4' and resid 96 through 100 Processing helix chain '4' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP 4 109 " --> pdb=" O ALA 4 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA 4 110 " --> pdb=" O GLU 4 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG 4 112 " --> pdb=" O LEU 4 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP 4 115 " --> pdb=" O THR 4 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA 4 120 " --> pdb=" O ASP 4 116 " (cutoff:3.500A) Processing helix chain '4' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU 4 132 " --> pdb=" O LEU 4 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG 4 134 " --> pdb=" O VAL 4 130 " (cutoff:3.500A) Processing helix chain '4' and resid 140 through 145 Processing helix chain '6' and resid 6 through 8 No H-bonds generated for 'chain '6' and resid 6 through 8' Processing helix chain '6' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU 6 13 " --> pdb=" O GLN 6 9 " (cutoff:3.500A) Processing helix chain '6' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILE 6 24 " --> pdb=" O PRO 6 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS 6 27 " --> pdb=" O LEU 6 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN 6 29 " --> pdb=" O ASN 6 25 " (cutoff:3.500A) Processing helix chain '6' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL 6 44 " --> pdb=" O ALA 6 40 " (cutoff:3.500A) Processing helix chain '6' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU 6 83 " --> pdb=" O LEU 6 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU 6 84 " --> pdb=" O VAL 6 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY 6 85 " --> pdb=" O THR 6 81 " (cutoff:3.500A) Processing helix chain '6' and resid 96 through 100 Processing helix chain '6' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP 6 109 " --> pdb=" O ALA 6 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA 6 110 " --> pdb=" O GLU 6 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG 6 112 " --> pdb=" O LEU 6 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP 6 115 " --> pdb=" O THR 6 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA 6 120 " --> pdb=" O ASP 6 116 " (cutoff:3.500A) Processing helix chain '6' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU 6 132 " --> pdb=" O LEU 6 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG 6 134 " --> pdb=" O VAL 6 130 " (cutoff:3.500A) Processing helix chain '6' and resid 140 through 145 Processing helix chain '8' and resid 6 through 8 No H-bonds generated for 'chain '8' and resid 6 through 8' Processing helix chain '8' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU 8 13 " --> pdb=" O GLN 8 9 " (cutoff:3.500A) Processing helix chain '8' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILE 8 24 " --> pdb=" O PRO 8 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS 8 27 " --> pdb=" O LEU 8 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN 8 29 " --> pdb=" O ASN 8 25 " (cutoff:3.500A) Processing helix chain '8' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL 8 44 " --> pdb=" O ALA 8 40 " (cutoff:3.500A) Processing helix chain '8' and resid 76 through 85 removed outlier: 3.658A pdb=" N LEU 8 83 " --> pdb=" O LEU 8 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU 8 84 " --> pdb=" O VAL 8 80 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY 8 85 " --> pdb=" O THR 8 81 " (cutoff:3.500A) Processing helix chain '8' and resid 96 through 100 Processing helix chain '8' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP 8 109 " --> pdb=" O ALA 8 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA 8 110 " --> pdb=" O GLU 8 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG 8 112 " --> pdb=" O LEU 8 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP 8 115 " --> pdb=" O THR 8 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA 8 120 " --> pdb=" O ASP 8 116 " (cutoff:3.500A) Processing helix chain '8' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU 8 132 " --> pdb=" O LEU 8 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG 8 134 " --> pdb=" O VAL 8 130 " (cutoff:3.500A) Processing helix chain '8' and resid 140 through 145 Processing helix chain 'a' and resid 6 through 8 No H-bonds generated for 'chain 'a' and resid 6 through 8' Processing helix chain 'a' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU a 13 " --> pdb=" O GLN a 9 " (cutoff:3.500A) Processing helix chain 'a' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE a 24 " --> pdb=" O PRO a 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS a 27 " --> pdb=" O LEU a 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASN a 29 " --> pdb=" O ASN a 25 " (cutoff:3.500A) Processing helix chain 'a' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL a 44 " --> pdb=" O ALA a 40 " (cutoff:3.500A) Processing helix chain 'a' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU a 83 " --> pdb=" O LEU a 79 " (cutoff:3.500A) removed outlier: 3.769A pdb=" N LEU a 84 " --> pdb=" O VAL a 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY a 85 " --> pdb=" O THR a 81 " (cutoff:3.500A) Processing helix chain 'a' and resid 96 through 100 Processing helix chain 'a' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP a 109 " --> pdb=" O ALA a 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA a 110 " --> pdb=" O GLU a 106 " (cutoff:3.500A) removed outlier: 3.660A pdb=" N ARG a 112 " --> pdb=" O LEU a 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP a 115 " --> pdb=" O THR a 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA a 120 " --> pdb=" O ASP a 116 " (cutoff:3.500A) Processing helix chain 'a' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU a 132 " --> pdb=" O LEU a 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG a 134 " --> pdb=" O VAL a 130 " (cutoff:3.500A) Processing helix chain 'a' and resid 140 through 145 Processing helix chain 'c' and resid 6 through 8 No H-bonds generated for 'chain 'c' and resid 6 through 8' Processing helix chain 'c' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU c 13 " --> pdb=" O GLN c 9 " (cutoff:3.500A) Processing helix chain 'c' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILE c 24 " --> pdb=" O PRO c 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS c 27 " --> pdb=" O LEU c 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASN c 29 " --> pdb=" O ASN c 25 " (cutoff:3.500A) Processing helix chain 'c' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL c 44 " --> pdb=" O ALA c 40 " (cutoff:3.500A) Processing helix chain 'c' and resid 76 through 85 removed outlier: 3.658A pdb=" N LEU c 83 " --> pdb=" O LEU c 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU c 84 " --> pdb=" O VAL c 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY c 85 " --> pdb=" O THR c 81 " (cutoff:3.500A) Processing helix chain 'c' and resid 96 through 100 Processing helix chain 'c' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP c 109 " --> pdb=" O ALA c 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA c 110 " --> pdb=" O GLU c 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG c 112 " --> pdb=" O LEU c 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP c 115 " --> pdb=" O THR c 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA c 120 " --> pdb=" O ASP c 116 " (cutoff:3.500A) Processing helix chain 'c' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU c 132 " --> pdb=" O LEU c 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG c 134 " --> pdb=" O VAL c 130 " (cutoff:3.500A) Processing helix chain 'c' and resid 140 through 145 Processing helix chain 'e' and resid 6 through 8 No H-bonds generated for 'chain 'e' and resid 6 through 8' Processing helix chain 'e' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU e 13 " --> pdb=" O GLN e 9 " (cutoff:3.500A) Processing helix chain 'e' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE e 24 " --> pdb=" O PRO e 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS e 27 " --> pdb=" O LEU e 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN e 29 " --> pdb=" O ASN e 25 " (cutoff:3.500A) Processing helix chain 'e' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL e 44 " --> pdb=" O ALA e 40 " (cutoff:3.500A) Processing helix chain 'e' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU e 83 " --> pdb=" O LEU e 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU e 84 " --> pdb=" O VAL e 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY e 85 " --> pdb=" O THR e 81 " (cutoff:3.500A) Processing helix chain 'e' and resid 96 through 100 Processing helix chain 'e' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP e 109 " --> pdb=" O ALA e 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA e 110 " --> pdb=" O GLU e 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG e 112 " --> pdb=" O LEU e 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP e 115 " --> pdb=" O THR e 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA e 120 " --> pdb=" O ASP e 116 " (cutoff:3.500A) Processing helix chain 'e' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU e 132 " --> pdb=" O LEU e 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG e 134 " --> pdb=" O VAL e 130 " (cutoff:3.500A) Processing helix chain 'e' and resid 140 through 145 Processing helix chain 'g' and resid 6 through 8 No H-bonds generated for 'chain 'g' and resid 6 through 8' Processing helix chain 'g' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU g 13 " --> pdb=" O GLN g 9 " (cutoff:3.500A) Processing helix chain 'g' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE g 24 " --> pdb=" O PRO g 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS g 27 " --> pdb=" O LEU g 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASN g 29 " --> pdb=" O ASN g 25 " (cutoff:3.500A) Processing helix chain 'g' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL g 44 " --> pdb=" O ALA g 40 " (cutoff:3.500A) Processing helix chain 'g' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU g 83 " --> pdb=" O LEU g 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU g 84 " --> pdb=" O VAL g 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY g 85 " --> pdb=" O THR g 81 " (cutoff:3.500A) Processing helix chain 'g' and resid 96 through 100 Processing helix chain 'g' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP g 109 " --> pdb=" O ALA g 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA g 110 " --> pdb=" O GLU g 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG g 112 " --> pdb=" O LEU g 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP g 115 " --> pdb=" O THR g 111 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALA g 120 " --> pdb=" O ASP g 116 " (cutoff:3.500A) Processing helix chain 'g' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU g 132 " --> pdb=" O LEU g 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG g 134 " --> pdb=" O VAL g 130 " (cutoff:3.500A) Processing helix chain 'g' and resid 140 through 145 Processing helix chain 'i' and resid 6 through 8 No H-bonds generated for 'chain 'i' and resid 6 through 8' Processing helix chain 'i' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU i 13 " --> pdb=" O GLN i 9 " (cutoff:3.500A) Processing helix chain 'i' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE i 24 " --> pdb=" O PRO i 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS i 27 " --> pdb=" O LEU i 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN i 29 " --> pdb=" O ASN i 25 " (cutoff:3.500A) Processing helix chain 'i' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL i 44 " --> pdb=" O ALA i 40 " (cutoff:3.500A) Processing helix chain 'i' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU i 83 " --> pdb=" O LEU i 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU i 84 " --> pdb=" O VAL i 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY i 85 " --> pdb=" O THR i 81 " (cutoff:3.500A) Processing helix chain 'i' and resid 96 through 100 Processing helix chain 'i' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP i 109 " --> pdb=" O ALA i 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA i 110 " --> pdb=" O GLU i 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG i 112 " --> pdb=" O LEU i 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP i 115 " --> pdb=" O THR i 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA i 120 " --> pdb=" O ASP i 116 " (cutoff:3.500A) Processing helix chain 'i' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU i 132 " --> pdb=" O LEU i 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG i 134 " --> pdb=" O VAL i 130 " (cutoff:3.500A) Processing helix chain 'i' and resid 140 through 145 Processing helix chain 'k' and resid 6 through 8 No H-bonds generated for 'chain 'k' and resid 6 through 8' Processing helix chain 'k' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU k 13 " --> pdb=" O GLN k 9 " (cutoff:3.500A) Processing helix chain 'k' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE k 24 " --> pdb=" O PRO k 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS k 27 " --> pdb=" O LEU k 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASN k 29 " --> pdb=" O ASN k 25 " (cutoff:3.500A) Processing helix chain 'k' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL k 44 " --> pdb=" O ALA k 40 " (cutoff:3.500A) Processing helix chain 'k' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU k 83 " --> pdb=" O LEU k 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU k 84 " --> pdb=" O VAL k 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY k 85 " --> pdb=" O THR k 81 " (cutoff:3.500A) Processing helix chain 'k' and resid 96 through 100 Processing helix chain 'k' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP k 109 " --> pdb=" O ALA k 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA k 110 " --> pdb=" O GLU k 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG k 112 " --> pdb=" O LEU k 108 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP k 115 " --> pdb=" O THR k 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA k 120 " --> pdb=" O ASP k 116 " (cutoff:3.500A) Processing helix chain 'k' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU k 132 " --> pdb=" O LEU k 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARG k 134 " --> pdb=" O VAL k 130 " (cutoff:3.500A) Processing helix chain 'k' and resid 140 through 145 Processing helix chain 'm' and resid 6 through 8 No H-bonds generated for 'chain 'm' and resid 6 through 8' Processing helix chain 'm' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU m 13 " --> pdb=" O GLN m 9 " (cutoff:3.500A) Processing helix chain 'm' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE m 24 " --> pdb=" O PRO m 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS m 27 " --> pdb=" O LEU m 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN m 29 " --> pdb=" O ASN m 25 " (cutoff:3.500A) Processing helix chain 'm' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL m 44 " --> pdb=" O ALA m 40 " (cutoff:3.500A) Processing helix chain 'm' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU m 83 " --> pdb=" O LEU m 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU m 84 " --> pdb=" O VAL m 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY m 85 " --> pdb=" O THR m 81 " (cutoff:3.500A) Processing helix chain 'm' and resid 96 through 100 Processing helix chain 'm' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP m 109 " --> pdb=" O ALA m 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA m 110 " --> pdb=" O GLU m 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG m 112 " --> pdb=" O LEU m 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP m 115 " --> pdb=" O THR m 111 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALA m 120 " --> pdb=" O ASP m 116 " (cutoff:3.500A) Processing helix chain 'm' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU m 132 " --> pdb=" O LEU m 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG m 134 " --> pdb=" O VAL m 130 " (cutoff:3.500A) Processing helix chain 'm' and resid 140 through 145 Processing helix chain 'o' and resid 6 through 8 No H-bonds generated for 'chain 'o' and resid 6 through 8' Processing helix chain 'o' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU o 13 " --> pdb=" O GLN o 9 " (cutoff:3.500A) Processing helix chain 'o' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILE o 24 " --> pdb=" O PRO o 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS o 27 " --> pdb=" O LEU o 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN o 29 " --> pdb=" O ASN o 25 " (cutoff:3.500A) Processing helix chain 'o' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL o 44 " --> pdb=" O ALA o 40 " (cutoff:3.500A) Processing helix chain 'o' and resid 76 through 85 removed outlier: 3.658A pdb=" N LEU o 83 " --> pdb=" O LEU o 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU o 84 " --> pdb=" O VAL o 80 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY o 85 " --> pdb=" O THR o 81 " (cutoff:3.500A) Processing helix chain 'o' and resid 96 through 100 Processing helix chain 'o' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP o 109 " --> pdb=" O ALA o 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA o 110 " --> pdb=" O GLU o 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG o 112 " --> pdb=" O LEU o 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP o 115 " --> pdb=" O THR o 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA o 120 " --> pdb=" O ASP o 116 " (cutoff:3.500A) Processing helix chain 'o' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU o 132 " --> pdb=" O LEU o 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG o 134 " --> pdb=" O VAL o 130 " (cutoff:3.500A) Processing helix chain 'o' and resid 140 through 145 Processing helix chain 'q' and resid 6 through 8 No H-bonds generated for 'chain 'q' and resid 6 through 8' Processing helix chain 'q' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU q 13 " --> pdb=" O GLN q 9 " (cutoff:3.500A) Processing helix chain 'q' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILE q 24 " --> pdb=" O PRO q 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS q 27 " --> pdb=" O LEU q 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN q 29 " --> pdb=" O ASN q 25 " (cutoff:3.500A) Processing helix chain 'q' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL q 44 " --> pdb=" O ALA q 40 " (cutoff:3.500A) Processing helix chain 'q' and resid 76 through 85 removed outlier: 3.658A pdb=" N LEU q 83 " --> pdb=" O LEU q 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU q 84 " --> pdb=" O VAL q 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY q 85 " --> pdb=" O THR q 81 " (cutoff:3.500A) Processing helix chain 'q' and resid 96 through 100 Processing helix chain 'q' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP q 109 " --> pdb=" O ALA q 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA q 110 " --> pdb=" O GLU q 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG q 112 " --> pdb=" O LEU q 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP q 115 " --> pdb=" O THR q 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA q 120 " --> pdb=" O ASP q 116 " (cutoff:3.500A) Processing helix chain 'q' and resid 128 through 134 removed outlier: 3.541A pdb=" N LEU q 132 " --> pdb=" O LEU q 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG q 134 " --> pdb=" O VAL q 130 " (cutoff:3.500A) Processing helix chain 'q' and resid 140 through 145 Processing helix chain 's' and resid 6 through 8 No H-bonds generated for 'chain 's' and resid 6 through 8' Processing helix chain 's' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU s 13 " --> pdb=" O GLN s 9 " (cutoff:3.500A) Processing helix chain 's' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE s 24 " --> pdb=" O PRO s 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS s 27 " --> pdb=" O LEU s 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN s 29 " --> pdb=" O ASN s 25 " (cutoff:3.500A) Processing helix chain 's' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL s 44 " --> pdb=" O ALA s 40 " (cutoff:3.500A) Processing helix chain 's' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU s 83 " --> pdb=" O LEU s 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU s 84 " --> pdb=" O VAL s 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY s 85 " --> pdb=" O THR s 81 " (cutoff:3.500A) Processing helix chain 's' and resid 96 through 100 Processing helix chain 's' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP s 109 " --> pdb=" O ALA s 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALA s 110 " --> pdb=" O GLU s 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG s 112 " --> pdb=" O LEU s 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP s 115 " --> pdb=" O THR s 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA s 120 " --> pdb=" O ASP s 116 " (cutoff:3.500A) Processing helix chain 's' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU s 132 " --> pdb=" O LEU s 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG s 134 " --> pdb=" O VAL s 130 " (cutoff:3.500A) Processing helix chain 's' and resid 140 through 145 Processing helix chain 'u' and resid 6 through 8 No H-bonds generated for 'chain 'u' and resid 6 through 8' Processing helix chain 'u' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU u 13 " --> pdb=" O GLN u 9 " (cutoff:3.500A) Processing helix chain 'u' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE u 24 " --> pdb=" O PRO u 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYS u 27 " --> pdb=" O LEU u 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN u 29 " --> pdb=" O ASN u 25 " (cutoff:3.500A) Processing helix chain 'u' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL u 44 " --> pdb=" O ALA u 40 " (cutoff:3.500A) Processing helix chain 'u' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU u 83 " --> pdb=" O LEU u 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU u 84 " --> pdb=" O VAL u 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY u 85 " --> pdb=" O THR u 81 " (cutoff:3.500A) Processing helix chain 'u' and resid 96 through 100 Processing helix chain 'u' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP u 109 " --> pdb=" O ALA u 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA u 110 " --> pdb=" O GLU u 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG u 112 " --> pdb=" O LEU u 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP u 115 " --> pdb=" O THR u 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA u 120 " --> pdb=" O ASP u 116 " (cutoff:3.500A) Processing helix chain 'u' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU u 132 " --> pdb=" O LEU u 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG u 134 " --> pdb=" O VAL u 130 " (cutoff:3.500A) Processing helix chain 'u' and resid 140 through 145 Processing helix chain 'w' and resid 6 through 8 No H-bonds generated for 'chain 'w' and resid 6 through 8' Processing helix chain 'w' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEU w 13 " --> pdb=" O GLN w 9 " (cutoff:3.500A) Processing helix chain 'w' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILE w 24 " --> pdb=" O PRO w 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS w 27 " --> pdb=" O LEU w 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASN w 29 " --> pdb=" O ASN w 25 " (cutoff:3.500A) Processing helix chain 'w' and resid 37 through 46 removed outlier: 3.749A pdb=" N VAL w 44 " --> pdb=" O ALA w 40 " (cutoff:3.500A) Processing helix chain 'w' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEU w 83 " --> pdb=" O LEU w 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEU w 84 " --> pdb=" O VAL w 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY w 85 " --> pdb=" O THR w 81 " (cutoff:3.500A) Processing helix chain 'w' and resid 96 through 100 Processing helix chain 'w' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASP w 109 " --> pdb=" O ALA w 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA w 110 " --> pdb=" O GLU w 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARG w 112 " --> pdb=" O LEU w 108 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASP w 115 " --> pdb=" O THR w 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA w 120 " --> pdb=" O ASP w 116 " (cutoff:3.500A) Processing helix chain 'w' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU w 132 " --> pdb=" O LEU w 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG w 134 " --> pdb=" O VAL w 130 " (cutoff:3.500A) Processing helix chain 'w' and resid 140 through 145 Processing helix chain 'y' and resid 6 through 8 No H-bonds generated for 'chain 'y' and resid 6 through 8' Processing helix chain 'y' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEU y 13 " --> pdb=" O GLN y 9 " (cutoff:3.500A) Processing helix chain 'y' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILE y 24 " --> pdb=" O PRO y 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYS y 27 " --> pdb=" O LEU y 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASN y 29 " --> pdb=" O ASN y 25 " (cutoff:3.500A) Processing helix chain 'y' and resid 37 through 46 removed outlier: 3.748A pdb=" N VAL y 44 " --> pdb=" O ALA y 40 " (cutoff:3.500A) Processing helix chain 'y' and resid 76 through 85 removed outlier: 3.658A pdb=" N LEU y 83 " --> pdb=" O LEU y 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEU y 84 " --> pdb=" O VAL y 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLY y 85 " --> pdb=" O THR y 81 " (cutoff:3.500A) Processing helix chain 'y' and resid 96 through 100 Processing helix chain 'y' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASP y 109 " --> pdb=" O ALA y 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALA y 110 " --> pdb=" O GLU y 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARG y 112 " --> pdb=" O LEU y 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASP y 115 " --> pdb=" O THR y 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALA y 120 " --> pdb=" O ASP y 116 " (cutoff:3.500A) Processing helix chain 'y' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEU y 132 " --> pdb=" O LEU y 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARG y 134 " --> pdb=" O VAL y 130 " (cutoff:3.500A) Processing helix chain 'y' and resid 140 through 145 Processing helix chain 'AA' and resid 6 through 8 No H-bonds generated for 'chain 'AA' and resid 6 through 8' Processing helix chain 'AA' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEUAA 13 " --> pdb=" O GLNAA 9 " (cutoff:3.500A) Processing helix chain 'AA' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILEAA 24 " --> pdb=" O PROAA 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYSAA 27 " --> pdb=" O LEUAA 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNAA 29 " --> pdb=" O ASNAA 25 " (cutoff:3.500A) Processing helix chain 'AA' and resid 37 through 46 removed outlier: 3.748A pdb=" N VALAA 44 " --> pdb=" O ALAAA 40 " (cutoff:3.500A) Processing helix chain 'AA' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAA 83 " --> pdb=" O LEUAA 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUAA 84 " --> pdb=" O VALAA 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAA 85 " --> pdb=" O THRAA 81 " (cutoff:3.500A) Processing helix chain 'AA' and resid 96 through 100 Processing helix chain 'AA' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASPAA 109 " --> pdb=" O ALAAA 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALAAA 110 " --> pdb=" O GLUAA 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGAA 112 " --> pdb=" O LEUAA 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAA 115 " --> pdb=" O THRAA 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAA 120 " --> pdb=" O ASPAA 116 " (cutoff:3.500A) Processing helix chain 'AA' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUAA 132 " --> pdb=" O LEUAA 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGAA 134 " --> pdb=" O VALAA 130 " (cutoff:3.500A) Processing helix chain 'AA' and resid 140 through 145 Processing helix chain 'AC' and resid 6 through 8 No H-bonds generated for 'chain 'AC' and resid 6 through 8' Processing helix chain 'AC' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEUAC 13 " --> pdb=" O GLNAC 9 " (cutoff:3.500A) Processing helix chain 'AC' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILEAC 24 " --> pdb=" O PROAC 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYSAC 27 " --> pdb=" O LEUAC 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNAC 29 " --> pdb=" O ASNAC 25 " (cutoff:3.500A) Processing helix chain 'AC' and resid 37 through 46 removed outlier: 3.748A pdb=" N VALAC 44 " --> pdb=" O ALAAC 40 " (cutoff:3.500A) Processing helix chain 'AC' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAC 83 " --> pdb=" O LEUAC 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUAC 84 " --> pdb=" O VALAC 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAC 85 " --> pdb=" O THRAC 81 " (cutoff:3.500A) Processing helix chain 'AC' and resid 96 through 100 Processing helix chain 'AC' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASPAC 109 " --> pdb=" O ALAAC 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALAAC 110 " --> pdb=" O GLUAC 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGAC 112 " --> pdb=" O LEUAC 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAC 115 " --> pdb=" O THRAC 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAC 120 " --> pdb=" O ASPAC 116 " (cutoff:3.500A) Processing helix chain 'AC' and resid 128 through 134 removed outlier: 3.539A pdb=" N LEUAC 132 " --> pdb=" O LEUAC 128 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N ARGAC 134 " --> pdb=" O VALAC 130 " (cutoff:3.500A) Processing helix chain 'AC' and resid 140 through 145 Processing helix chain 'AE' and resid 6 through 8 No H-bonds generated for 'chain 'AE' and resid 6 through 8' Processing helix chain 'AE' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEUAE 13 " --> pdb=" O GLNAE 9 " (cutoff:3.500A) Processing helix chain 'AE' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILEAE 24 " --> pdb=" O PROAE 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAE 27 " --> pdb=" O LEUAE 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASNAE 29 " --> pdb=" O ASNAE 25 " (cutoff:3.500A) Processing helix chain 'AE' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALAE 44 " --> pdb=" O ALAAE 40 " (cutoff:3.500A) Processing helix chain 'AE' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAE 83 " --> pdb=" O LEUAE 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEUAE 84 " --> pdb=" O VALAE 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAE 85 " --> pdb=" O THRAE 81 " (cutoff:3.500A) Processing helix chain 'AE' and resid 96 through 100 Processing helix chain 'AE' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASPAE 109 " --> pdb=" O ALAAE 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALAAE 110 " --> pdb=" O GLUAE 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGAE 112 " --> pdb=" O LEUAE 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAE 115 " --> pdb=" O THRAE 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAE 120 " --> pdb=" O ASPAE 116 " (cutoff:3.500A) Processing helix chain 'AE' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUAE 132 " --> pdb=" O LEUAE 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGAE 134 " --> pdb=" O VALAE 130 " (cutoff:3.500A) Processing helix chain 'AE' and resid 140 through 145 Processing helix chain 'AG' and resid 6 through 8 No H-bonds generated for 'chain 'AG' and resid 6 through 8' Processing helix chain 'AG' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEUAG 13 " --> pdb=" O GLNAG 9 " (cutoff:3.500A) Processing helix chain 'AG' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEAG 24 " --> pdb=" O PROAG 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAG 27 " --> pdb=" O LEUAG 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASNAG 29 " --> pdb=" O ASNAG 25 " (cutoff:3.500A) Processing helix chain 'AG' and resid 37 through 46 removed outlier: 3.748A pdb=" N VALAG 44 " --> pdb=" O ALAAG 40 " (cutoff:3.500A) Processing helix chain 'AG' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAG 83 " --> pdb=" O LEUAG 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEUAG 84 " --> pdb=" O VALAG 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAG 85 " --> pdb=" O THRAG 81 " (cutoff:3.500A) Processing helix chain 'AG' and resid 96 through 100 Processing helix chain 'AG' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASPAG 109 " --> pdb=" O ALAAG 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALAAG 110 " --> pdb=" O GLUAG 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGAG 112 " --> pdb=" O LEUAG 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAG 115 " --> pdb=" O THRAG 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAG 120 " --> pdb=" O ASPAG 116 " (cutoff:3.500A) Processing helix chain 'AG' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUAG 132 " --> pdb=" O LEUAG 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGAG 134 " --> pdb=" O VALAG 130 " (cutoff:3.500A) Processing helix chain 'AG' and resid 140 through 145 Processing helix chain 'AI' and resid 6 through 8 No H-bonds generated for 'chain 'AI' and resid 6 through 8' Processing helix chain 'AI' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEUAI 13 " --> pdb=" O GLNAI 9 " (cutoff:3.500A) Processing helix chain 'AI' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEAI 24 " --> pdb=" O PROAI 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAI 27 " --> pdb=" O LEUAI 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNAI 29 " --> pdb=" O ASNAI 25 " (cutoff:3.500A) Processing helix chain 'AI' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALAI 44 " --> pdb=" O ALAAI 40 " (cutoff:3.500A) Processing helix chain 'AI' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAI 83 " --> pdb=" O LEUAI 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEUAI 84 " --> pdb=" O VALAI 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAI 85 " --> pdb=" O THRAI 81 " (cutoff:3.500A) Processing helix chain 'AI' and resid 96 through 100 Processing helix chain 'AI' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASPAI 109 " --> pdb=" O ALAAI 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALAAI 110 " --> pdb=" O GLUAI 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGAI 112 " --> pdb=" O LEUAI 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAI 115 " --> pdb=" O THRAI 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAI 120 " --> pdb=" O ASPAI 116 " (cutoff:3.500A) Processing helix chain 'AI' and resid 128 through 134 removed outlier: 3.541A pdb=" N LEUAI 132 " --> pdb=" O LEUAI 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGAI 134 " --> pdb=" O VALAI 130 " (cutoff:3.500A) Processing helix chain 'AI' and resid 140 through 145 Processing helix chain 'AK' and resid 6 through 8 No H-bonds generated for 'chain 'AK' and resid 6 through 8' Processing helix chain 'AK' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEUAK 13 " --> pdb=" O GLNAK 9 " (cutoff:3.500A) Processing helix chain 'AK' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEAK 24 " --> pdb=" O PROAK 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYSAK 27 " --> pdb=" O LEUAK 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNAK 29 " --> pdb=" O ASNAK 25 " (cutoff:3.500A) Processing helix chain 'AK' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALAK 44 " --> pdb=" O ALAAK 40 " (cutoff:3.500A) Processing helix chain 'AK' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAK 83 " --> pdb=" O LEUAK 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUAK 84 " --> pdb=" O VALAK 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAK 85 " --> pdb=" O THRAK 81 " (cutoff:3.500A) Processing helix chain 'AK' and resid 96 through 100 Processing helix chain 'AK' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPAK 109 " --> pdb=" O ALAAK 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALAAK 110 " --> pdb=" O GLUAK 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGAK 112 " --> pdb=" O LEUAK 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAK 115 " --> pdb=" O THRAK 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAK 120 " --> pdb=" O ASPAK 116 " (cutoff:3.500A) Processing helix chain 'AK' and resid 128 through 134 removed outlier: 3.539A pdb=" N LEUAK 132 " --> pdb=" O LEUAK 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGAK 134 " --> pdb=" O VALAK 130 " (cutoff:3.500A) Processing helix chain 'AK' and resid 140 through 145 Processing helix chain 'AM' and resid 6 through 8 No H-bonds generated for 'chain 'AM' and resid 6 through 8' Processing helix chain 'AM' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEUAM 13 " --> pdb=" O GLNAM 9 " (cutoff:3.500A) Processing helix chain 'AM' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILEAM 24 " --> pdb=" O PROAM 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAM 27 " --> pdb=" O LEUAM 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASNAM 29 " --> pdb=" O ASNAM 25 " (cutoff:3.500A) Processing helix chain 'AM' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALAM 44 " --> pdb=" O ALAAM 40 " (cutoff:3.500A) Processing helix chain 'AM' and resid 76 through 85 removed outlier: 3.658A pdb=" N LEUAM 83 " --> pdb=" O LEUAM 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUAM 84 " --> pdb=" O VALAM 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAM 85 " --> pdb=" O THRAM 81 " (cutoff:3.500A) Processing helix chain 'AM' and resid 96 through 100 Processing helix chain 'AM' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPAM 109 " --> pdb=" O ALAAM 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALAAM 110 " --> pdb=" O GLUAM 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGAM 112 " --> pdb=" O LEUAM 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAM 115 " --> pdb=" O THRAM 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAM 120 " --> pdb=" O ASPAM 116 " (cutoff:3.500A) Processing helix chain 'AM' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUAM 132 " --> pdb=" O LEUAM 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARGAM 134 " --> pdb=" O VALAM 130 " (cutoff:3.500A) Processing helix chain 'AM' and resid 140 through 145 Processing helix chain 'AO' and resid 6 through 8 No H-bonds generated for 'chain 'AO' and resid 6 through 8' Processing helix chain 'AO' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEUAO 13 " --> pdb=" O GLNAO 9 " (cutoff:3.500A) Processing helix chain 'AO' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEAO 24 " --> pdb=" O PROAO 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAO 27 " --> pdb=" O LEUAO 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNAO 29 " --> pdb=" O ASNAO 25 " (cutoff:3.500A) Processing helix chain 'AO' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALAO 44 " --> pdb=" O ALAAO 40 " (cutoff:3.500A) Processing helix chain 'AO' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAO 83 " --> pdb=" O LEUAO 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUAO 84 " --> pdb=" O VALAO 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAO 85 " --> pdb=" O THRAO 81 " (cutoff:3.500A) Processing helix chain 'AO' and resid 96 through 100 Processing helix chain 'AO' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPAO 109 " --> pdb=" O ALAAO 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALAAO 110 " --> pdb=" O GLUAO 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGAO 112 " --> pdb=" O LEUAO 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAO 115 " --> pdb=" O THRAO 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAO 120 " --> pdb=" O ASPAO 116 " (cutoff:3.500A) Processing helix chain 'AO' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUAO 132 " --> pdb=" O LEUAO 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARGAO 134 " --> pdb=" O VALAO 130 " (cutoff:3.500A) Processing helix chain 'AO' and resid 140 through 145 Processing helix chain 'AQ' and resid 6 through 8 No H-bonds generated for 'chain 'AQ' and resid 6 through 8' Processing helix chain 'AQ' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEUAQ 13 " --> pdb=" O GLNAQ 9 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEAQ 24 " --> pdb=" O PROAQ 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAQ 27 " --> pdb=" O LEUAQ 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASNAQ 29 " --> pdb=" O ASNAQ 25 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALAQ 44 " --> pdb=" O ALAAQ 40 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAQ 83 " --> pdb=" O LEUAQ 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUAQ 84 " --> pdb=" O VALAQ 80 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLYAQ 85 " --> pdb=" O THRAQ 81 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 96 through 100 Processing helix chain 'AQ' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASPAQ 109 " --> pdb=" O ALAAQ 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALAAQ 110 " --> pdb=" O GLUAQ 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARGAQ 112 " --> pdb=" O LEUAQ 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAQ 115 " --> pdb=" O THRAQ 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAQ 120 " --> pdb=" O ASPAQ 116 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUAQ 132 " --> pdb=" O LEUAQ 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGAQ 134 " --> pdb=" O VALAQ 130 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 140 through 145 Processing helix chain 'AS' and resid 6 through 8 No H-bonds generated for 'chain 'AS' and resid 6 through 8' Processing helix chain 'AS' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEUAS 13 " --> pdb=" O GLNAS 9 " (cutoff:3.500A) Processing helix chain 'AS' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILEAS 24 " --> pdb=" O PROAS 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAS 27 " --> pdb=" O LEUAS 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASNAS 29 " --> pdb=" O ASNAS 25 " (cutoff:3.500A) Processing helix chain 'AS' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALAS 44 " --> pdb=" O ALAAS 40 " (cutoff:3.500A) Processing helix chain 'AS' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAS 83 " --> pdb=" O LEUAS 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEUAS 84 " --> pdb=" O VALAS 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAS 85 " --> pdb=" O THRAS 81 " (cutoff:3.500A) Processing helix chain 'AS' and resid 96 through 100 Processing helix chain 'AS' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASPAS 109 " --> pdb=" O ALAAS 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALAAS 110 " --> pdb=" O GLUAS 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARGAS 112 " --> pdb=" O LEUAS 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAS 115 " --> pdb=" O THRAS 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAS 120 " --> pdb=" O ASPAS 116 " (cutoff:3.500A) Processing helix chain 'AS' and resid 128 through 134 removed outlier: 3.541A pdb=" N LEUAS 132 " --> pdb=" O LEUAS 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGAS 134 " --> pdb=" O VALAS 130 " (cutoff:3.500A) Processing helix chain 'AS' and resid 140 through 145 Processing helix chain 'AU' and resid 6 through 8 No H-bonds generated for 'chain 'AU' and resid 6 through 8' Processing helix chain 'AU' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEUAU 13 " --> pdb=" O GLNAU 9 " (cutoff:3.500A) Processing helix chain 'AU' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEAU 24 " --> pdb=" O PROAU 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAU 27 " --> pdb=" O LEUAU 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNAU 29 " --> pdb=" O ASNAU 25 " (cutoff:3.500A) Processing helix chain 'AU' and resid 37 through 46 removed outlier: 3.750A pdb=" N VALAU 44 " --> pdb=" O ALAAU 40 " (cutoff:3.500A) Processing helix chain 'AU' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAU 83 " --> pdb=" O LEUAU 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUAU 84 " --> pdb=" O VALAU 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAU 85 " --> pdb=" O THRAU 81 " (cutoff:3.500A) Processing helix chain 'AU' and resid 96 through 100 Processing helix chain 'AU' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPAU 109 " --> pdb=" O ALAAU 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALAAU 110 " --> pdb=" O GLUAU 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARGAU 112 " --> pdb=" O LEUAU 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAU 115 " --> pdb=" O THRAU 111 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N ALAAU 120 " --> pdb=" O ASPAU 116 " (cutoff:3.500A) Processing helix chain 'AU' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUAU 132 " --> pdb=" O LEUAU 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGAU 134 " --> pdb=" O VALAU 130 " (cutoff:3.500A) Processing helix chain 'AU' and resid 140 through 145 Processing helix chain 'AW' and resid 6 through 8 No H-bonds generated for 'chain 'AW' and resid 6 through 8' Processing helix chain 'AW' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEUAW 13 " --> pdb=" O GLNAW 9 " (cutoff:3.500A) Processing helix chain 'AW' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEAW 24 " --> pdb=" O PROAW 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAW 27 " --> pdb=" O LEUAW 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNAW 29 " --> pdb=" O ASNAW 25 " (cutoff:3.500A) Processing helix chain 'AW' and resid 37 through 46 removed outlier: 3.748A pdb=" N VALAW 44 " --> pdb=" O ALAAW 40 " (cutoff:3.500A) Processing helix chain 'AW' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAW 83 " --> pdb=" O LEUAW 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUAW 84 " --> pdb=" O VALAW 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAW 85 " --> pdb=" O THRAW 81 " (cutoff:3.500A) Processing helix chain 'AW' and resid 96 through 100 Processing helix chain 'AW' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPAW 109 " --> pdb=" O ALAAW 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALAAW 110 " --> pdb=" O GLUAW 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGAW 112 " --> pdb=" O LEUAW 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAW 115 " --> pdb=" O THRAW 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAW 120 " --> pdb=" O ASPAW 116 " (cutoff:3.500A) Processing helix chain 'AW' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUAW 132 " --> pdb=" O LEUAW 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARGAW 134 " --> pdb=" O VALAW 130 " (cutoff:3.500A) Processing helix chain 'AW' and resid 140 through 145 Processing helix chain 'AY' and resid 6 through 8 No H-bonds generated for 'chain 'AY' and resid 6 through 8' Processing helix chain 'AY' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEUAY 13 " --> pdb=" O GLNAY 9 " (cutoff:3.500A) Processing helix chain 'AY' and resid 19 through 31 removed outlier: 3.741A pdb=" N ILEAY 24 " --> pdb=" O PROAY 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSAY 27 " --> pdb=" O LEUAY 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNAY 29 " --> pdb=" O ASNAY 25 " (cutoff:3.500A) Processing helix chain 'AY' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALAY 44 " --> pdb=" O ALAAY 40 " (cutoff:3.500A) Processing helix chain 'AY' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUAY 83 " --> pdb=" O LEUAY 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUAY 84 " --> pdb=" O VALAY 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYAY 85 " --> pdb=" O THRAY 81 " (cutoff:3.500A) Processing helix chain 'AY' and resid 96 through 100 Processing helix chain 'AY' and resid 103 through 128 removed outlier: 3.578A pdb=" N ASPAY 109 " --> pdb=" O ALAAY 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALAAY 110 " --> pdb=" O GLUAY 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARGAY 112 " --> pdb=" O LEUAY 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPAY 115 " --> pdb=" O THRAY 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAAY 120 " --> pdb=" O ASPAY 116 " (cutoff:3.500A) Processing helix chain 'AY' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUAY 132 " --> pdb=" O LEUAY 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARGAY 134 " --> pdb=" O VALAY 130 " (cutoff:3.500A) Processing helix chain 'AY' and resid 140 through 145 Processing helix chain 'A0' and resid 6 through 8 No H-bonds generated for 'chain 'A0' and resid 6 through 8' Processing helix chain 'A0' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEUA0 13 " --> pdb=" O GLNA0 9 " (cutoff:3.500A) Processing helix chain 'A0' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEA0 24 " --> pdb=" O PROA0 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSA0 27 " --> pdb=" O LEUA0 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASNA0 29 " --> pdb=" O ASNA0 25 " (cutoff:3.500A) Processing helix chain 'A0' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALA0 44 " --> pdb=" O ALAA0 40 " (cutoff:3.500A) Processing helix chain 'A0' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUA0 83 " --> pdb=" O LEUA0 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUA0 84 " --> pdb=" O VALA0 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYA0 85 " --> pdb=" O THRA0 81 " (cutoff:3.500A) Processing helix chain 'A0' and resid 96 through 100 Processing helix chain 'A0' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPA0 109 " --> pdb=" O ALAA0 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALAA0 110 " --> pdb=" O GLUA0 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGA0 112 " --> pdb=" O LEUA0 108 " (cutoff:3.500A) removed outlier: 4.058A pdb=" N ASPA0 115 " --> pdb=" O THRA0 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAA0 120 " --> pdb=" O ASPA0 116 " (cutoff:3.500A) Processing helix chain 'A0' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUA0 132 " --> pdb=" O LEUA0 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGA0 134 " --> pdb=" O VALA0 130 " (cutoff:3.500A) Processing helix chain 'A0' and resid 140 through 145 Processing helix chain 'A2' and resid 6 through 8 No H-bonds generated for 'chain 'A2' and resid 6 through 8' Processing helix chain 'A2' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEUA2 13 " --> pdb=" O GLNA2 9 " (cutoff:3.500A) Processing helix chain 'A2' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEA2 24 " --> pdb=" O PROA2 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYSA2 27 " --> pdb=" O LEUA2 23 " (cutoff:3.500A) removed outlier: 3.908A pdb=" N ASNA2 29 " --> pdb=" O ASNA2 25 " (cutoff:3.500A) Processing helix chain 'A2' and resid 37 through 46 removed outlier: 3.749A pdb=" N VALA2 44 " --> pdb=" O ALAA2 40 " (cutoff:3.500A) Processing helix chain 'A2' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUA2 83 " --> pdb=" O LEUA2 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEUA2 84 " --> pdb=" O VALA2 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYA2 85 " --> pdb=" O THRA2 81 " (cutoff:3.500A) Processing helix chain 'A2' and resid 96 through 100 Processing helix chain 'A2' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPA2 109 " --> pdb=" O ALAA2 105 " (cutoff:3.500A) removed outlier: 3.886A pdb=" N ALAA2 110 " --> pdb=" O GLUA2 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGA2 112 " --> pdb=" O LEUA2 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPA2 115 " --> pdb=" O THRA2 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAA2 120 " --> pdb=" O ASPA2 116 " (cutoff:3.500A) Processing helix chain 'A2' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUA2 132 " --> pdb=" O LEUA2 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGA2 134 " --> pdb=" O VALA2 130 " (cutoff:3.500A) Processing helix chain 'A2' and resid 140 through 145 Processing helix chain 'A4' and resid 6 through 8 No H-bonds generated for 'chain 'A4' and resid 6 through 8' Processing helix chain 'A4' and resid 9 through 14 removed outlier: 3.775A pdb=" N LEUA4 13 " --> pdb=" O GLNA4 9 " (cutoff:3.500A) Processing helix chain 'A4' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEA4 24 " --> pdb=" O PROA4 20 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N CYSA4 27 " --> pdb=" O LEUA4 23 " (cutoff:3.500A) removed outlier: 3.906A pdb=" N ASNA4 29 " --> pdb=" O ASNA4 25 " (cutoff:3.500A) Processing helix chain 'A4' and resid 37 through 46 removed outlier: 3.748A pdb=" N VALA4 44 " --> pdb=" O ALAA4 40 " (cutoff:3.500A) Processing helix chain 'A4' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUA4 83 " --> pdb=" O LEUA4 79 " (cutoff:3.500A) removed outlier: 3.771A pdb=" N LEUA4 84 " --> pdb=" O VALA4 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYA4 85 " --> pdb=" O THRA4 81 " (cutoff:3.500A) Processing helix chain 'A4' and resid 96 through 100 Processing helix chain 'A4' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPA4 109 " --> pdb=" O ALAA4 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALAA4 110 " --> pdb=" O GLUA4 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARGA4 112 " --> pdb=" O LEUA4 108 " (cutoff:3.500A) removed outlier: 4.059A pdb=" N ASPA4 115 " --> pdb=" O THRA4 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAA4 120 " --> pdb=" O ASPA4 116 " (cutoff:3.500A) Processing helix chain 'A4' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUA4 132 " --> pdb=" O LEUA4 128 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N ARGA4 134 " --> pdb=" O VALA4 130 " (cutoff:3.500A) Processing helix chain 'A4' and resid 140 through 145 Processing helix chain 'A6' and resid 6 through 8 No H-bonds generated for 'chain 'A6' and resid 6 through 8' Processing helix chain 'A6' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEUA6 13 " --> pdb=" O GLNA6 9 " (cutoff:3.500A) Processing helix chain 'A6' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEA6 24 " --> pdb=" O PROA6 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSA6 27 " --> pdb=" O LEUA6 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNA6 29 " --> pdb=" O ASNA6 25 " (cutoff:3.500A) Processing helix chain 'A6' and resid 37 through 46 removed outlier: 3.748A pdb=" N VALA6 44 " --> pdb=" O ALAA6 40 " (cutoff:3.500A) Processing helix chain 'A6' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUA6 83 " --> pdb=" O LEUA6 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUA6 84 " --> pdb=" O VALA6 80 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N GLYA6 85 " --> pdb=" O THRA6 81 " (cutoff:3.500A) Processing helix chain 'A6' and resid 96 through 100 Processing helix chain 'A6' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPA6 109 " --> pdb=" O ALAA6 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALAA6 110 " --> pdb=" O GLUA6 106 " (cutoff:3.500A) removed outlier: 3.661A pdb=" N ARGA6 112 " --> pdb=" O LEUA6 108 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASPA6 115 " --> pdb=" O THRA6 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAA6 120 " --> pdb=" O ASPA6 116 " (cutoff:3.500A) Processing helix chain 'A6' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUA6 132 " --> pdb=" O LEUA6 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGA6 134 " --> pdb=" O VALA6 130 " (cutoff:3.500A) Processing helix chain 'A6' and resid 140 through 145 Processing helix chain 'A8' and resid 6 through 8 No H-bonds generated for 'chain 'A8' and resid 6 through 8' Processing helix chain 'A8' and resid 9 through 14 removed outlier: 3.774A pdb=" N LEUA8 13 " --> pdb=" O GLNA8 9 " (cutoff:3.500A) Processing helix chain 'A8' and resid 19 through 31 removed outlier: 3.742A pdb=" N ILEA8 24 " --> pdb=" O PROA8 20 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N CYSA8 27 " --> pdb=" O LEUA8 23 " (cutoff:3.500A) removed outlier: 3.907A pdb=" N ASNA8 29 " --> pdb=" O ASNA8 25 " (cutoff:3.500A) Processing helix chain 'A8' and resid 37 through 46 removed outlier: 3.748A pdb=" N VALA8 44 " --> pdb=" O ALAA8 40 " (cutoff:3.500A) Processing helix chain 'A8' and resid 76 through 85 removed outlier: 3.659A pdb=" N LEUA8 83 " --> pdb=" O LEUA8 79 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N LEUA8 84 " --> pdb=" O VALA8 80 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLYA8 85 " --> pdb=" O THRA8 81 " (cutoff:3.500A) Processing helix chain 'A8' and resid 96 through 100 Processing helix chain 'A8' and resid 103 through 128 removed outlier: 3.579A pdb=" N ASPA8 109 " --> pdb=" O ALAA8 105 " (cutoff:3.500A) removed outlier: 3.887A pdb=" N ALAA8 110 " --> pdb=" O GLUA8 106 " (cutoff:3.500A) removed outlier: 3.662A pdb=" N ARGA8 112 " --> pdb=" O LEUA8 108 " (cutoff:3.500A) removed outlier: 4.060A pdb=" N ASPA8 115 " --> pdb=" O THRA8 111 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ALAA8 120 " --> pdb=" O ASPA8 116 " (cutoff:3.500A) Processing helix chain 'A8' and resid 128 through 134 removed outlier: 3.540A pdb=" N LEUA8 132 " --> pdb=" O LEUA8 128 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N ARGA8 134 " --> pdb=" O VALA8 130 " (cutoff:3.500A) Processing helix chain 'A8' and resid 140 through 145 1862 hydrogen bonds defined for protein. 5292 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: 19.07 Time building geometry restraints manager: 15.27 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.33: 13323 1.33 - 1.44: 15702 1.44 - 1.56: 34952 1.56 - 1.68: 458 1.68 - 1.79: 49 Bond restraints: 64484 Sorted by residual: bond pdb=" CA VAL g 44 " pdb=" CB VAL g 44 " ideal model delta sigma weight residual 1.544 1.494 0.050 1.25e-02 6.40e+03 1.63e+01 bond pdb=" CA VALA4 44 " pdb=" CB VALA4 44 " ideal model delta sigma weight residual 1.544 1.494 0.050 1.25e-02 6.40e+03 1.62e+01 bond pdb=" CA VALA0 44 " pdb=" CB VALA0 44 " ideal model delta sigma weight residual 1.544 1.494 0.050 1.25e-02 6.40e+03 1.61e+01 bond pdb=" CA VAL N 44 " pdb=" CB VAL N 44 " ideal model delta sigma weight residual 1.544 1.494 0.050 1.25e-02 6.40e+03 1.61e+01 bond pdb=" CA VAL o 44 " pdb=" CB VAL o 44 " ideal model delta sigma weight residual 1.544 1.494 0.050 1.25e-02 6.40e+03 1.61e+01 ... (remaining 64479 not shown) Histogram of bond angle deviations from ideal: 0.00 - 3.65: 82280 3.65 - 7.30: 4540 7.30 - 10.95: 1331 10.95 - 14.60: 408 14.60 - 18.25: 229 Bond angle restraints: 88788 Sorted by residual: angle pdb=" N LEUAK 23 " pdb=" CA LEUAK 23 " pdb=" C LEUAK 23 " ideal model delta sigma weight residual 111.07 127.11 -16.04 1.07e+00 8.73e-01 2.25e+02 angle pdb=" N LEU w 23 " pdb=" CA LEU w 23 " pdb=" C LEU w 23 " ideal model delta sigma weight residual 111.07 127.11 -16.04 1.07e+00 8.73e-01 2.25e+02 angle pdb=" N LEU W 23 " pdb=" CA LEU W 23 " pdb=" C LEU W 23 " ideal model delta sigma weight residual 111.07 127.11 -16.04 1.07e+00 8.73e-01 2.25e+02 angle pdb=" N LEU 8 23 " pdb=" CA LEU 8 23 " pdb=" C LEU 8 23 " ideal model delta sigma weight residual 111.07 127.10 -16.03 1.07e+00 8.73e-01 2.25e+02 angle pdb=" N LEU m 23 " pdb=" CA LEU m 23 " pdb=" C LEU m 23 " ideal model delta sigma weight residual 111.07 127.10 -16.03 1.07e+00 8.73e-01 2.25e+02 ... (remaining 88783 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.36: 36225 34.36 - 68.72: 2289 68.72 - 103.08: 196 103.08 - 137.44: 0 137.44 - 171.79: 49 Dihedral angle restraints: 38759 sinusoidal: 16268 harmonic: 22491 Sorted by residual: dihedral pdb=" O4' U Z 5 " pdb=" C1' U Z 5 " pdb=" N1 U Z 5 " pdb=" C2 U Z 5 " ideal model delta sinusoidal sigma weight residual -160.00 11.79 -171.79 1 1.50e+01 4.44e-03 8.49e+01 dihedral pdb=" O4' UAT 5 " pdb=" C1' UAT 5 " pdb=" N1 UAT 5 " pdb=" C2 UAT 5 " ideal model delta sinusoidal sigma weight residual -160.00 11.79 -171.79 1 1.50e+01 4.44e-03 8.49e+01 dihedral pdb=" O4' U E 5 " pdb=" C1' U E 5 " pdb=" N1 U E 5 " pdb=" C2 U E 5 " ideal model delta sinusoidal sigma weight residual -160.00 11.78 -171.78 1 1.50e+01 4.44e-03 8.49e+01 ... (remaining 38756 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.152: 8466 0.152 - 0.305: 1393 0.305 - 0.457: 480 0.457 - 0.610: 98 0.610 - 0.762: 98 Chirality restraints: 10535 Sorted by residual: chirality pdb=" CA GLN e 38 " pdb=" N GLN e 38 " pdb=" C GLN e 38 " pdb=" CB GLN e 38 " both_signs ideal model delta sigma weight residual False 2.51 1.75 0.76 2.00e-01 2.50e+01 1.45e+01 chirality pdb=" CA GLNAE 38 " pdb=" N GLNAE 38 " pdb=" C GLNAE 38 " pdb=" CB GLNAE 38 " both_signs ideal model delta sigma weight residual False 2.51 1.75 0.76 2.00e-01 2.50e+01 1.45e+01 chirality pdb=" CA GLN g 38 " pdb=" N GLN g 38 " pdb=" C GLN g 38 " pdb=" CB GLN g 38 " both_signs ideal model delta sigma weight residual False 2.51 1.75 0.76 2.00e-01 2.50e+01 1.45e+01 ... (remaining 10532 not shown) Planarity restraints: 11123 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP W 17 " 0.128 2.00e-02 2.50e+03 5.78e-02 8.34e+01 pdb=" CG TRP W 17 " -0.071 2.00e-02 2.50e+03 pdb=" CD1 TRP W 17 " -0.046 2.00e-02 2.50e+03 pdb=" CD2 TRP W 17 " -0.048 2.00e-02 2.50e+03 pdb=" NE1 TRP W 17 " 0.010 2.00e-02 2.50e+03 pdb=" CE2 TRP W 17 " 0.008 2.00e-02 2.50e+03 pdb=" CE3 TRP W 17 " -0.056 2.00e-02 2.50e+03 pdb=" CZ2 TRP W 17 " 0.049 2.00e-02 2.50e+03 pdb=" CZ3 TRP W 17 " -0.012 2.00e-02 2.50e+03 pdb=" CH2 TRP W 17 " 0.039 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRPAE 17 " -0.128 2.00e-02 2.50e+03 5.77e-02 8.31e+01 pdb=" CG TRPAE 17 " 0.071 2.00e-02 2.50e+03 pdb=" CD1 TRPAE 17 " 0.046 2.00e-02 2.50e+03 pdb=" CD2 TRPAE 17 " 0.047 2.00e-02 2.50e+03 pdb=" NE1 TRPAE 17 " -0.010 2.00e-02 2.50e+03 pdb=" CE2 TRPAE 17 " -0.007 2.00e-02 2.50e+03 pdb=" CE3 TRPAE 17 " 0.056 2.00e-02 2.50e+03 pdb=" CZ2 TRPAE 17 " -0.050 2.00e-02 2.50e+03 pdb=" CZ3 TRPAE 17 " 0.013 2.00e-02 2.50e+03 pdb=" CH2 TRPAE 17 " -0.039 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP k 17 " 0.128 2.00e-02 2.50e+03 5.77e-02 8.31e+01 pdb=" CG TRP k 17 " -0.071 2.00e-02 2.50e+03 pdb=" CD1 TRP k 17 " -0.046 2.00e-02 2.50e+03 pdb=" CD2 TRP k 17 " -0.048 2.00e-02 2.50e+03 pdb=" NE1 TRP k 17 " 0.009 2.00e-02 2.50e+03 pdb=" CE2 TRP k 17 " 0.007 2.00e-02 2.50e+03 pdb=" CE3 TRP k 17 " -0.056 2.00e-02 2.50e+03 pdb=" CZ2 TRP k 17 " 0.049 2.00e-02 2.50e+03 pdb=" CZ3 TRP k 17 " -0.012 2.00e-02 2.50e+03 pdb=" CH2 TRP k 17 " 0.039 2.00e-02 2.50e+03 ... (remaining 11120 not shown) Histogram of nonbonded interaction distances: 1.61 - 2.27: 194 2.27 - 2.92: 35951 2.92 - 3.58: 91033 3.58 - 4.24: 156952 4.24 - 4.90: 250847 Nonbonded interactions: 534977 Sorted by model distance: nonbonded pdb=" O3' G Q 6 " pdb=" P A T 4 " model vdw 1.607 3.400 nonbonded pdb=" O3' G C 6 " pdb=" P A E 4 " model vdw 1.607 3.400 nonbonded pdb=" O3' G G 6 " pdb=" P A I 4 " model vdw 1.607 3.400 nonbonded pdb=" O3' GA5 6 " pdb=" P AA7 4 " model vdw 1.607 3.400 nonbonded pdb=" O3' G Z 6 " pdb=" P A 1 4 " model vdw 1.607 3.400 ... (remaining 534972 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: 0.46 Found NCS groups: ncs_group { reference = chain 'A1' selection = chain 'T' selection = chain 'X' selection = chain 'd' selection = chain 'h' selection = chain 'l' selection = chain 'p' selection = chain 't' selection = chain 'x' selection = chain 'A9' selection = chain 'E' selection = chain '3' selection = chain '7' selection = chain 'C' selection = chain 'G' selection = chain 'M' selection = chain 'K' selection = chain 'O' selection = chain 'A5' selection = chain 'R' selection = chain 'V' selection = chain 'Z' selection = chain 'b' selection = chain 'f' selection = chain 'j' selection = chain 'n' selection = chain 'r' selection = chain 'v' selection = chain 'z' selection = chain '1' selection = chain 'A3' selection = chain '5' selection = chain 'A7' selection = chain '9' selection = chain 'AB' selection = chain 'AD' selection = chain 'AF' selection = chain 'I' selection = chain 'AH' selection = chain 'AJ' selection = chain 'AL' selection = chain 'AN' selection = chain 'Q' selection = chain 'AP' selection = chain 'AR' selection = chain 'AT' selection = chain 'AV' selection = chain 'AX' selection = chain 'AZ' } ncs_group { reference = chain '0' selection = chain '4' selection = chain '8' selection = chain 'D' selection = chain 'H' selection = chain 'L' selection = chain 'P' selection = chain 'A' selection = chain 'AI' selection = chain 'S' selection = chain 'W' selection = chain 'AQ' selection = chain 'c' selection = chain 'g' selection = chain 'k' selection = chain 'o' selection = chain 's' selection = chain 'w' selection = chain 'U' selection = chain 'AY' selection = chain '2' selection = chain '6' selection = chain 'B' selection = chain 'F' selection = chain 'J' selection = chain 'N' selection = chain 'A0' selection = chain 'A2' selection = chain 'A4' selection = chain 'A6' selection = chain 'A8' selection = chain 'AA' selection = chain 'AC' selection = chain 'AE' selection = chain 'AG' selection = chain 'AK' selection = chain 'AM' selection = chain 'AO' selection = chain 'AS' selection = chain 'AU' selection = chain 'AW' selection = chain 'Y' selection = chain 'a' selection = chain 'e' selection = chain 'i' selection = chain 'm' selection = chain 'q' selection = chain 'u' selection = chain 'y' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.50 max=1.00 mean=0.99 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 15.330 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.060 Extract box with map and model: 1.800 Check model and map are aligned: 0.350 Set scattering table: 0.430 Process input model: 106.200 Find NCS groups from input model: 1.240 Set up NCS constraints: 1.350 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: 0.020 Load rotamer database and sin/cos tables:2.280 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 129.070 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7922 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.011 0.081 64484 Z= 0.718 Angle : 2.341 18.246 88788 Z= 1.616 Chirality : 0.155 0.762 10535 Planarity : 0.014 0.080 11123 Dihedral : 21.596 171.794 24059 Min Nonbonded Distance : 1.607 Molprobity Statistics. All-atom Clashscore : 79.64 Ramachandran Plot: Outliers : 13.51 % Allowed : 21.10 % Favored : 65.39 % Rotamer: Outliers : 14.71 % Allowed : 12.50 % Favored : 72.79 % Cbeta Deviations : 6.00 % 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: -7.24 (0.06), residues: 7644 helix: -4.69 (0.04), residues: 3283 sheet: None (None), residues: 0 loop : -5.16 (0.07), residues: 4361 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.128 0.022 TRP W 17 PHE 0.058 0.019 PHEA8 62 TYR 0.110 0.039 TYR o 70 ARG 0.010 0.002 ARG a 41 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2698 residues out of total 6566 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 931 poor density : 1767 time to evaluate : 5.058 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: B 23 LEU cc_start: 0.8400 (OUTLIER) cc_final: 0.7951 (tt) REVERT: B 33 ASN cc_start: 0.7310 (t0) cc_final: 0.6893 (t0) REVERT: B 47 GLN cc_start: 0.8274 (pt0) cc_final: 0.8008 (pt0) REVERT: B 48 PHE cc_start: 0.8303 (OUTLIER) cc_final: 0.6994 (t80) REVERT: B 94 ILE cc_start: 0.7627 (OUTLIER) cc_final: 0.7295 (mm) REVERT: B 107 THR cc_start: 0.6913 (t) cc_final: 0.6651 (p) REVERT: D 33 ASN cc_start: 0.7495 (t0) cc_final: 0.6995 (t0) REVERT: D 46 ARG cc_start: 0.7183 (ttm170) cc_final: 0.6870 (mtt180) REVERT: D 48 PHE cc_start: 0.8245 (OUTLIER) cc_final: 0.7325 (t80) REVERT: D 93 ILE cc_start: 0.7673 (OUTLIER) cc_final: 0.7420 (tp) REVERT: D 107 THR cc_start: 0.6975 (t) cc_final: 0.6716 (p) REVERT: D 111 THR cc_start: 0.7356 (t) cc_final: 0.7149 (p) REVERT: D 141 ARG cc_start: 0.7067 (tmm-80) cc_final: 0.6645 (ttm170) REVERT: F 23 LEU cc_start: 0.8480 (OUTLIER) cc_final: 0.8043 (tt) REVERT: F 33 ASN cc_start: 0.7598 (t0) cc_final: 0.7042 (t0) REVERT: F 34 GLN cc_start: 0.7258 (mm-40) cc_final: 0.7016 (mp10) REVERT: F 48 PHE cc_start: 0.8265 (OUTLIER) cc_final: 0.7585 (t80) REVERT: F 107 THR cc_start: 0.6906 (t) cc_final: 0.6628 (p) REVERT: H 33 ASN cc_start: 0.7447 (t0) cc_final: 0.6810 (t0) REVERT: H 46 ARG cc_start: 0.7088 (ttm170) cc_final: 0.6732 (mtt180) REVERT: H 48 PHE cc_start: 0.8271 (OUTLIER) cc_final: 0.7192 (t80) REVERT: H 91 ASN cc_start: 0.7501 (OUTLIER) cc_final: 0.7187 (m-40) REVERT: H 107 THR cc_start: 0.7093 (t) cc_final: 0.6789 (p) REVERT: H 111 THR cc_start: 0.7511 (t) cc_final: 0.7270 (p) REVERT: H 122 ARG cc_start: 0.8548 (OUTLIER) cc_final: 0.8093 (tpp80) REVERT: J 4 ILE cc_start: 0.7850 (mt) cc_final: 0.7582 (mp) REVERT: J 23 LEU cc_start: 0.8464 (OUTLIER) cc_final: 0.7892 (tt) REVERT: J 33 ASN cc_start: 0.7535 (t0) cc_final: 0.6892 (t0) REVERT: J 48 PHE cc_start: 0.8143 (OUTLIER) cc_final: 0.6901 (t80) REVERT: J 94 ILE cc_start: 0.7625 (OUTLIER) cc_final: 0.7294 (mm) REVERT: J 108 LEU cc_start: 0.7383 (mt) cc_final: 0.6991 (mp) REVERT: J 111 THR cc_start: 0.7418 (t) cc_final: 0.7204 (p) REVERT: L 4 ILE cc_start: 0.7738 (mt) cc_final: 0.7306 (mm) REVERT: L 23 LEU cc_start: 0.8449 (OUTLIER) cc_final: 0.7623 (tt) REVERT: L 33 ASN cc_start: 0.7631 (t0) cc_final: 0.6989 (t0) REVERT: L 48 PHE cc_start: 0.8244 (OUTLIER) cc_final: 0.6944 (t80) REVERT: N 4 ILE cc_start: 0.7857 (mt) cc_final: 0.7574 (mp) REVERT: N 33 ASN cc_start: 0.7516 (t0) cc_final: 0.6894 (t0) REVERT: N 48 PHE cc_start: 0.8222 (OUTLIER) cc_final: 0.7827 (t80) REVERT: N 94 ILE cc_start: 0.7728 (OUTLIER) cc_final: 0.7397 (mm) REVERT: N 107 THR cc_start: 0.7034 (t) cc_final: 0.6759 (p) REVERT: N 122 ARG cc_start: 0.8649 (OUTLIER) cc_final: 0.8108 (tpp-160) REVERT: P 23 LEU cc_start: 0.8502 (OUTLIER) cc_final: 0.8058 (tt) REVERT: P 47 GLN cc_start: 0.8191 (pt0) cc_final: 0.7799 (pt0) REVERT: P 48 PHE cc_start: 0.8230 (OUTLIER) cc_final: 0.6956 (t80) REVERT: P 69 VAL cc_start: 0.7993 (m) cc_final: 0.7671 (p) REVERT: P 94 ILE cc_start: 0.7578 (OUTLIER) cc_final: 0.7286 (mm) REVERT: P 111 THR cc_start: 0.7417 (t) cc_final: 0.7152 (p) REVERT: S 23 LEU cc_start: 0.8504 (OUTLIER) cc_final: 0.7634 (tt) REVERT: S 33 ASN cc_start: 0.7690 (t0) cc_final: 0.7193 (t0) REVERT: S 46 ARG cc_start: 0.6980 (ttm170) cc_final: 0.6575 (mtt180) REVERT: S 48 PHE cc_start: 0.8291 (OUTLIER) cc_final: 0.7290 (t80) REVERT: S 73 ASN cc_start: 0.8679 (t0) cc_final: 0.8448 (t0) REVERT: S 108 LEU cc_start: 0.7432 (mt) cc_final: 0.6958 (mp) REVERT: S 111 THR cc_start: 0.7511 (t) cc_final: 0.7295 (p) REVERT: U 4 ILE cc_start: 0.7717 (mt) cc_final: 0.7211 (mm) REVERT: U 23 LEU cc_start: 0.8490 (OUTLIER) cc_final: 0.7749 (tt) REVERT: U 33 ASN cc_start: 0.7650 (t0) cc_final: 0.7038 (t0) REVERT: U 48 PHE cc_start: 0.8221 (OUTLIER) cc_final: 0.7879 (t80) REVERT: U 90 ARG cc_start: 0.7378 (mtp-110) cc_final: 0.7044 (ttm110) REVERT: U 111 THR cc_start: 0.7512 (t) cc_final: 0.7256 (p) REVERT: U 122 ARG cc_start: 0.8579 (OUTLIER) cc_final: 0.8131 (tpp80) REVERT: W 4 ILE cc_start: 0.7703 (mt) cc_final: 0.7272 (mm) REVERT: W 23 LEU cc_start: 0.8514 (OUTLIER) cc_final: 0.8071 (tt) REVERT: W 46 ARG cc_start: 0.6883 (ttm170) cc_final: 0.6412 (mtt180) REVERT: W 47 GLN cc_start: 0.8308 (pt0) cc_final: 0.8092 (pt0) REVERT: W 48 PHE cc_start: 0.8248 (OUTLIER) cc_final: 0.7900 (t80) REVERT: W 94 ILE cc_start: 0.7664 (OUTLIER) cc_final: 0.7439 (mm) REVERT: W 111 THR cc_start: 0.7446 (t) cc_final: 0.7218 (p) REVERT: Y 23 LEU cc_start: 0.8464 (OUTLIER) cc_final: 0.7982 (tt) REVERT: Y 33 ASN cc_start: 0.7737 (t0) cc_final: 0.7177 (t0) REVERT: Y 46 ARG cc_start: 0.7085 (ttm170) cc_final: 0.6686 (mtt180) REVERT: Y 48 PHE cc_start: 0.8203 (OUTLIER) cc_final: 0.6976 (t80) REVERT: Y 107 THR cc_start: 0.7077 (t) cc_final: 0.6825 (p) REVERT: Y 111 THR cc_start: 0.7440 (t) cc_final: 0.7214 (p) REVERT: Y 122 ARG cc_start: 0.8628 (OUTLIER) cc_final: 0.8067 (tpp-160) REVERT: 0 4 ILE cc_start: 0.7744 (mt) cc_final: 0.7496 (mp) REVERT: 0 10 PHE cc_start: 0.8272 (m-80) cc_final: 0.8020 (m-80) REVERT: 0 23 LEU cc_start: 0.8510 (OUTLIER) cc_final: 0.8030 (tt) REVERT: 0 33 ASN cc_start: 0.7671 (t0) cc_final: 0.7014 (t0) REVERT: 0 46 ARG cc_start: 0.7058 (ttm170) cc_final: 0.6746 (mtt180) REVERT: 0 48 PHE cc_start: 0.8154 (OUTLIER) cc_final: 0.7358 (t80) REVERT: 0 94 ILE cc_start: 0.7551 (OUTLIER) cc_final: 0.7132 (mm) REVERT: 0 111 THR cc_start: 0.7517 (t) cc_final: 0.7287 (p) REVERT: 2 23 LEU cc_start: 0.8485 (OUTLIER) cc_final: 0.8020 (tt) REVERT: 2 46 ARG cc_start: 0.6987 (ttm170) cc_final: 0.6678 (mtt180) REVERT: 2 47 GLN cc_start: 0.8246 (pt0) cc_final: 0.8007 (pt0) REVERT: 2 48 PHE cc_start: 0.8151 (OUTLIER) cc_final: 0.6834 (t80) REVERT: 2 69 VAL cc_start: 0.8058 (m) cc_final: 0.7723 (p) REVERT: 2 94 ILE cc_start: 0.7628 (OUTLIER) cc_final: 0.7280 (mm) REVERT: 4 33 ASN cc_start: 0.7521 (t0) cc_final: 0.6977 (t0) REVERT: 4 48 PHE cc_start: 0.8279 (OUTLIER) cc_final: 0.7911 (t80) REVERT: 4 111 THR cc_start: 0.7581 (t) cc_final: 0.7323 (p) REVERT: 4 141 ARG cc_start: 0.6937 (tmm-80) cc_final: 0.6694 (ttp-170) REVERT: 6 23 LEU cc_start: 0.8529 (OUTLIER) cc_final: 0.8103 (tt) REVERT: 6 33 ASN cc_start: 0.7457 (t0) cc_final: 0.6820 (t0) REVERT: 6 34 GLN cc_start: 0.7312 (mm-40) cc_final: 0.7053 (mp10) REVERT: 6 46 ARG cc_start: 0.6899 (ttm170) cc_final: 0.6506 (mtt180) REVERT: 6 48 PHE cc_start: 0.8137 (OUTLIER) cc_final: 0.7161 (t80) REVERT: 6 94 ILE cc_start: 0.7624 (OUTLIER) cc_final: 0.7264 (mm) REVERT: 6 107 THR cc_start: 0.7021 (t) cc_final: 0.6723 (p) REVERT: 6 111 THR cc_start: 0.7547 (t) cc_final: 0.7302 (p) REVERT: 8 4 ILE cc_start: 0.7606 (mt) cc_final: 0.7227 (mm) REVERT: 8 33 ASN cc_start: 0.7555 (t0) cc_final: 0.6929 (t0) REVERT: 8 46 ARG cc_start: 0.7084 (ttm170) cc_final: 0.6722 (mtt180) REVERT: 8 48 PHE cc_start: 0.8370 (OUTLIER) cc_final: 0.7706 (t80) REVERT: 8 111 THR cc_start: 0.7391 (t) cc_final: 0.7114 (p) REVERT: 8 141 ARG cc_start: 0.7130 (tmm-80) cc_final: 0.6685 (ttm170) REVERT: a 4 ILE cc_start: 0.7563 (mt) cc_final: 0.7236 (mm) REVERT: a 33 ASN cc_start: 0.7627 (t0) cc_final: 0.7117 (t0) REVERT: a 48 PHE cc_start: 0.8239 (OUTLIER) cc_final: 0.7836 (t80) REVERT: a 94 ILE cc_start: 0.7736 (OUTLIER) cc_final: 0.7346 (mm) REVERT: a 107 THR cc_start: 0.6772 (t) cc_final: 0.6343 (p) REVERT: a 111 THR cc_start: 0.7418 (t) cc_final: 0.7130 (p) REVERT: a 154 SER cc_start: 0.8074 (t) cc_final: 0.7861 (m) REVERT: c 4 ILE cc_start: 0.7736 (mt) cc_final: 0.7316 (mm) REVERT: c 23 LEU cc_start: 0.8475 (OUTLIER) cc_final: 0.8008 (tt) REVERT: c 33 ASN cc_start: 0.7563 (t0) cc_final: 0.6920 (t0) REVERT: c 48 PHE cc_start: 0.8279 (OUTLIER) cc_final: 0.7318 (t80) REVERT: c 108 LEU cc_start: 0.7640 (mt) cc_final: 0.7317 (mp) REVERT: c 111 THR cc_start: 0.7421 (t) cc_final: 0.7203 (p) REVERT: e 23 LEU cc_start: 0.8501 (OUTLIER) cc_final: 0.7574 (tt) REVERT: e 48 PHE cc_start: 0.8317 (OUTLIER) cc_final: 0.7709 (t80) REVERT: e 94 ILE cc_start: 0.7563 (OUTLIER) cc_final: 0.7353 (mm) REVERT: e 107 THR cc_start: 0.6928 (t) cc_final: 0.6596 (p) REVERT: e 111 THR cc_start: 0.7496 (t) cc_final: 0.7233 (p) REVERT: e 122 ARG cc_start: 0.8560 (OUTLIER) cc_final: 0.8013 (tpp-160) REVERT: g 33 ASN cc_start: 0.7472 (t0) cc_final: 0.6999 (t0) REVERT: g 46 ARG cc_start: 0.6904 (ttm170) cc_final: 0.6597 (mtt180) REVERT: g 48 PHE cc_start: 0.8241 (OUTLIER) cc_final: 0.7536 (t80) REVERT: g 69 VAL cc_start: 0.8033 (m) cc_final: 0.7716 (p) REVERT: g 91 ASN cc_start: 0.7582 (OUTLIER) cc_final: 0.7158 (m-40) REVERT: g 94 ILE cc_start: 0.7489 (OUTLIER) cc_final: 0.7182 (mm) REVERT: g 108 LEU cc_start: 0.7641 (mt) cc_final: 0.7359 (mp) REVERT: g 111 THR cc_start: 0.7424 (t) cc_final: 0.7184 (p) REVERT: i 23 LEU cc_start: 0.8484 (OUTLIER) cc_final: 0.7626 (tt) REVERT: i 48 PHE cc_start: 0.8241 (OUTLIER) cc_final: 0.7130 (t80) REVERT: i 94 ILE cc_start: 0.7673 (OUTLIER) cc_final: 0.7437 (mm) REVERT: i 111 THR cc_start: 0.7453 (t) cc_final: 0.7220 (p) REVERT: k 4 ILE cc_start: 0.7835 (mt) cc_final: 0.7350 (mm) REVERT: k 33 ASN cc_start: 0.7514 (t0) cc_final: 0.6849 (t0) REVERT: k 48 PHE cc_start: 0.8161 (OUTLIER) cc_final: 0.6982 (t80) REVERT: k 111 THR cc_start: 0.7460 (t) cc_final: 0.7233 (p) REVERT: m 4 ILE cc_start: 0.7855 (mt) cc_final: 0.7447 (mm) REVERT: m 23 LEU cc_start: 0.8454 (OUTLIER) cc_final: 0.8048 (tt) REVERT: m 33 ASN cc_start: 0.7481 (t0) cc_final: 0.6866 (t0) REVERT: m 34 GLN cc_start: 0.7167 (mm-40) cc_final: 0.6959 (mp10) REVERT: m 48 PHE cc_start: 0.8212 (OUTLIER) cc_final: 0.7597 (t80) REVERT: m 111 THR cc_start: 0.7372 (t) cc_final: 0.7141 (p) REVERT: A 4 ILE cc_start: 0.7713 (mt) cc_final: 0.7272 (mm) REVERT: A 23 LEU cc_start: 0.8516 (OUTLIER) cc_final: 0.7639 (tt) REVERT: A 33 ASN cc_start: 0.7558 (t0) cc_final: 0.6955 (t0) REVERT: A 46 ARG cc_start: 0.7017 (ttm170) cc_final: 0.6614 (mtt180) REVERT: A 48 PHE cc_start: 0.8361 (OUTLIER) cc_final: 0.7618 (t80) REVERT: A 108 LEU cc_start: 0.7653 (mt) cc_final: 0.7245 (tt) REVERT: A 111 THR cc_start: 0.7409 (t) cc_final: 0.7149 (p) REVERT: o 4 ILE cc_start: 0.7694 (mt) cc_final: 0.7282 (mm) REVERT: o 23 LEU cc_start: 0.8531 (OUTLIER) cc_final: 0.7937 (tt) REVERT: o 33 ASN cc_start: 0.7516 (t0) cc_final: 0.7120 (t0) REVERT: o 48 PHE cc_start: 0.8078 (OUTLIER) cc_final: 0.7144 (t80) REVERT: o 69 VAL cc_start: 0.7950 (m) cc_final: 0.7642 (p) REVERT: o 108 LEU cc_start: 0.7721 (mt) cc_final: 0.7401 (mp) REVERT: o 111 THR cc_start: 0.7401 (t) cc_final: 0.7175 (p) REVERT: q 4 ILE cc_start: 0.7736 (mt) cc_final: 0.7325 (mm) REVERT: q 23 LEU cc_start: 0.8406 (OUTLIER) cc_final: 0.8003 (tt) REVERT: q 33 ASN cc_start: 0.7361 (t0) cc_final: 0.6833 (t0) REVERT: q 47 GLN cc_start: 0.8166 (pt0) cc_final: 0.7673 (pt0) REVERT: q 48 PHE cc_start: 0.8348 (OUTLIER) cc_final: 0.7232 (t80) REVERT: q 94 ILE cc_start: 0.7630 (OUTLIER) cc_final: 0.7377 (mm) REVERT: q 122 ARG cc_start: 0.8673 (OUTLIER) cc_final: 0.8219 (tpp80) REVERT: s 48 PHE cc_start: 0.8255 (OUTLIER) cc_final: 0.7952 (t80) REVERT: s 111 THR cc_start: 0.7467 (t) cc_final: 0.7219 (p) REVERT: u 23 LEU cc_start: 0.8544 (OUTLIER) cc_final: 0.8046 (tt) REVERT: u 33 ASN cc_start: 0.7570 (t0) cc_final: 0.6702 (t0) REVERT: u 34 GLN cc_start: 0.7309 (mm-40) cc_final: 0.7099 (mp10) REVERT: u 46 ARG cc_start: 0.7018 (ttm170) cc_final: 0.6717 (mtt180) REVERT: u 48 PHE cc_start: 0.8234 (OUTLIER) cc_final: 0.7565 (t80) REVERT: u 69 VAL cc_start: 0.7967 (m) cc_final: 0.7651 (p) REVERT: u 111 THR cc_start: 0.7401 (t) cc_final: 0.7146 (p) REVERT: w 4 ILE cc_start: 0.7747 (mt) cc_final: 0.7330 (mm) REVERT: w 47 GLN cc_start: 0.8186 (pt0) cc_final: 0.7951 (pt0) REVERT: w 48 PHE cc_start: 0.8348 (OUTLIER) cc_final: 0.8073 (t80) REVERT: w 108 LEU cc_start: 0.7626 (mt) cc_final: 0.7251 (mp) REVERT: w 111 THR cc_start: 0.7554 (t) cc_final: 0.7282 (p) REVERT: w 122 ARG cc_start: 0.8697 (OUTLIER) cc_final: 0.8238 (tpp80) REVERT: y 23 LEU cc_start: 0.8461 (OUTLIER) cc_final: 0.8093 (tp) REVERT: y 33 ASN cc_start: 0.7722 (t0) cc_final: 0.7075 (t0) REVERT: y 48 PHE cc_start: 0.8266 (OUTLIER) cc_final: 0.6927 (t80) REVERT: y 73 ASN cc_start: 0.8614 (t0) cc_final: 0.8393 (t0) REVERT: y 107 THR cc_start: 0.6947 (t) cc_final: 0.6665 (p) REVERT: y 108 LEU cc_start: 0.7632 (mt) cc_final: 0.7368 (mp) REVERT: y 111 THR cc_start: 0.7541 (t) cc_final: 0.7322 (p) REVERT: y 122 ARG cc_start: 0.8662 (OUTLIER) cc_final: 0.8116 (tpp-160) REVERT: AA 4 ILE cc_start: 0.7772 (mt) cc_final: 0.7390 (mm) REVERT: AA 23 LEU cc_start: 0.8521 (OUTLIER) cc_final: 0.8121 (tt) REVERT: AA 33 ASN cc_start: 0.7472 (t0) cc_final: 0.6885 (t0) REVERT: AA 48 PHE cc_start: 0.8229 (OUTLIER) cc_final: 0.7855 (t80) REVERT: AA 92 ARG cc_start: 0.7377 (tpt170) cc_final: 0.7098 (tpt170) REVERT: AA 108 LEU cc_start: 0.7658 (mt) cc_final: 0.7325 (mp) REVERT: AA 111 THR cc_start: 0.7385 (t) cc_final: 0.7158 (p) REVERT: AC 4 ILE cc_start: 0.7672 (mt) cc_final: 0.7202 (mm) REVERT: AC 33 ASN cc_start: 0.7624 (t0) cc_final: 0.7197 (t0) REVERT: AC 48 PHE cc_start: 0.8375 (OUTLIER) cc_final: 0.7499 (t80) REVERT: AC 73 ASN cc_start: 0.8589 (t0) cc_final: 0.8384 (t0) REVERT: AC 91 ASN cc_start: 0.7573 (OUTLIER) cc_final: 0.7318 (m-40) REVERT: AC 111 THR cc_start: 0.7512 (t) cc_final: 0.7263 (p) REVERT: AC 141 ARG cc_start: 0.7055 (tmm-80) cc_final: 0.6805 (ttm170) REVERT: AE 23 LEU cc_start: 0.8538 (OUTLIER) cc_final: 0.8000 (tt) REVERT: AE 33 ASN cc_start: 0.7591 (t0) cc_final: 0.7036 (t0) REVERT: AE 46 ARG cc_start: 0.7127 (ttm170) cc_final: 0.6645 (ttt-90) REVERT: AE 48 PHE cc_start: 0.8206 (OUTLIER) cc_final: 0.7313 (t80) REVERT: AE 69 VAL cc_start: 0.8024 (m) cc_final: 0.7730 (p) REVERT: AE 73 ASN cc_start: 0.8645 (t0) cc_final: 0.8435 (t0) REVERT: AE 108 LEU cc_start: 0.7494 (mt) cc_final: 0.7141 (mp) REVERT: AE 111 THR cc_start: 0.7529 (t) cc_final: 0.7268 (p) REVERT: AG 4 ILE cc_start: 0.7717 (mt) cc_final: 0.7319 (mm) REVERT: AG 23 LEU cc_start: 0.8497 (OUTLIER) cc_final: 0.8216 (tp) REVERT: AG 47 GLN cc_start: 0.8243 (pt0) cc_final: 0.7833 (pt0) REVERT: AG 48 PHE cc_start: 0.8339 (OUTLIER) cc_final: 0.7465 (t80) REVERT: AG 70 TYR cc_start: 0.8384 (t80) cc_final: 0.8114 (t80) REVERT: AG 94 ILE cc_start: 0.7749 (OUTLIER) cc_final: 0.7521 (mm) REVERT: AG 108 LEU cc_start: 0.7409 (mt) cc_final: 0.7144 (mp) REVERT: AG 111 THR cc_start: 0.7553 (t) cc_final: 0.7346 (p) REVERT: AI 33 ASN cc_start: 0.7553 (t0) cc_final: 0.7080 (t0) REVERT: AI 46 ARG cc_start: 0.7010 (ttm170) cc_final: 0.6667 (ttp-170) REVERT: AI 48 PHE cc_start: 0.8287 (OUTLIER) cc_final: 0.7643 (t80) REVERT: AI 107 THR cc_start: 0.6904 (t) cc_final: 0.6526 (p) REVERT: AI 111 THR cc_start: 0.7598 (t) cc_final: 0.7356 (p) REVERT: AI 141 ARG cc_start: 0.6977 (tmm-80) cc_final: 0.6615 (ttm170) REVERT: AK 23 LEU cc_start: 0.8558 (OUTLIER) cc_final: 0.8115 (tt) REVERT: AK 33 ASN cc_start: 0.7627 (t0) cc_final: 0.7178 (t0) REVERT: AK 46 ARG cc_start: 0.7077 (ttm170) cc_final: 0.6640 (ttt-90) REVERT: AK 48 PHE cc_start: 0.8236 (OUTLIER) cc_final: 0.7429 (t80) REVERT: AK 69 VAL cc_start: 0.8027 (m) cc_final: 0.7743 (p) REVERT: AK 90 ARG cc_start: 0.7438 (mtp-110) cc_final: 0.7114 (mtp85) REVERT: AK 91 ASN cc_start: 0.7581 (OUTLIER) cc_final: 0.7280 (m-40) REVERT: AK 92 ARG cc_start: 0.7687 (tpt170) cc_final: 0.4792 (mmp-170) REVERT: AK 94 ILE cc_start: 0.7700 (OUTLIER) cc_final: 0.7349 (mm) REVERT: AK 111 THR cc_start: 0.7377 (t) cc_final: 0.7162 (p) REVERT: AK 122 ARG cc_start: 0.8683 (OUTLIER) cc_final: 0.8204 (tpp80) REVERT: AM 23 LEU cc_start: 0.8507 (OUTLIER) cc_final: 0.8219 (tp) REVERT: AM 33 ASN cc_start: 0.7693 (t0) cc_final: 0.7104 (t0) REVERT: AM 48 PHE cc_start: 0.8260 (OUTLIER) cc_final: 0.7184 (t80) REVERT: AM 111 THR cc_start: 0.7465 (t) cc_final: 0.7220 (p) REVERT: AO 4 ILE cc_start: 0.7656 (mt) cc_final: 0.7224 (mm) REVERT: AO 22 GLU cc_start: 0.7937 (tp30) cc_final: 0.7734 (tp30) REVERT: AO 33 ASN cc_start: 0.7457 (t0) cc_final: 0.6886 (t0) REVERT: AO 34 GLN cc_start: 0.7446 (mm-40) cc_final: 0.7209 (mp10) REVERT: AO 46 ARG cc_start: 0.7073 (ttm170) cc_final: 0.6736 (ttp-170) REVERT: AO 48 PHE cc_start: 0.8140 (OUTLIER) cc_final: 0.7841 (t80) REVERT: AO 92 ARG cc_start: 0.7696 (tpt170) cc_final: 0.4777 (mmp-170) REVERT: AO 94 ILE cc_start: 0.7757 (OUTLIER) cc_final: 0.7343 (mm) REVERT: AO 111 THR cc_start: 0.7465 (t) cc_final: 0.7208 (p) REVERT: AO 122 ARG cc_start: 0.8568 (OUTLIER) cc_final: 0.8103 (tpp80) REVERT: AQ 46 ARG cc_start: 0.6954 (ttm170) cc_final: 0.6526 (ttt-90) REVERT: AQ 48 PHE cc_start: 0.8340 (OUTLIER) cc_final: 0.7673 (t80) REVERT: AQ 92 ARG cc_start: 0.7643 (tpt170) cc_final: 0.4705 (mmp-170) REVERT: AQ 111 THR cc_start: 0.7450 (t) cc_final: 0.7229 (p) REVERT: AQ 122 ARG cc_start: 0.8624 (OUTLIER) cc_final: 0.8100 (tpp-160) REVERT: AS 33 ASN cc_start: 0.7697 (t0) cc_final: 0.7333 (t0) REVERT: AS 46 ARG cc_start: 0.7066 (ttm170) cc_final: 0.6739 (ttp-170) REVERT: AS 48 PHE cc_start: 0.8319 (OUTLIER) cc_final: 0.7168 (t80) REVERT: AS 111 THR cc_start: 0.7464 (t) cc_final: 0.7218 (p) REVERT: AU 4 ILE cc_start: 0.7757 (mt) cc_final: 0.7378 (mm) REVERT: AU 23 LEU cc_start: 0.8496 (OUTLIER) cc_final: 0.8008 (tt) REVERT: AU 33 ASN cc_start: 0.7568 (t0) cc_final: 0.6724 (t0) REVERT: AU 46 ARG cc_start: 0.7045 (ttm170) cc_final: 0.6662 (ttt-90) REVERT: AU 48 PHE cc_start: 0.8172 (OUTLIER) cc_final: 0.7627 (t80) REVERT: AU 73 ASN cc_start: 0.8665 (t0) cc_final: 0.8420 (t0) REVERT: AU 93 ILE cc_start: 0.7820 (OUTLIER) cc_final: 0.7582 (tp) REVERT: AU 94 ILE cc_start: 0.7733 (OUTLIER) cc_final: 0.7439 (mm) REVERT: AU 111 THR cc_start: 0.7378 (t) cc_final: 0.7134 (p) REVERT: AW 4 ILE cc_start: 0.7567 (mt) cc_final: 0.7225 (mm) REVERT: AW 33 ASN cc_start: 0.7582 (t0) cc_final: 0.7015 (t0) REVERT: AW 46 ARG cc_start: 0.7158 (ttm170) cc_final: 0.6769 (ttp-170) REVERT: AW 48 PHE cc_start: 0.8288 (OUTLIER) cc_final: 0.7768 (t80) REVERT: AW 69 VAL cc_start: 0.8117 (m) cc_final: 0.7895 (p) REVERT: AW 108 LEU cc_start: 0.7458 (mt) cc_final: 0.7146 (mp) REVERT: AW 111 THR cc_start: 0.7471 (t) cc_final: 0.7262 (p) REVERT: AY 33 ASN cc_start: 0.7574 (t0) cc_final: 0.6987 (t0) REVERT: AY 46 ARG cc_start: 0.7111 (ttm170) cc_final: 0.6764 (ttp-170) REVERT: AY 48 PHE cc_start: 0.8186 (OUTLIER) cc_final: 0.7271 (t80) REVERT: AY 91 ASN cc_start: 0.7347 (OUTLIER) cc_final: 0.7115 (m-40) REVERT: AY 94 ILE cc_start: 0.7724 (OUTLIER) cc_final: 0.7464 (mm) REVERT: AY 108 LEU cc_start: 0.7520 (mt) cc_final: 0.7077 (mp) REVERT: AY 111 THR cc_start: 0.7373 (t) cc_final: 0.7130 (p) REVERT: A0 33 ASN cc_start: 0.7479 (t0) cc_final: 0.7098 (t0) REVERT: A0 46 ARG cc_start: 0.7068 (ttm170) cc_final: 0.6561 (ttt-90) REVERT: A0 48 PHE cc_start: 0.8271 (OUTLIER) cc_final: 0.7082 (t80) REVERT: A0 92 ARG cc_start: 0.7697 (tpt170) cc_final: 0.4675 (mmp-170) REVERT: A2 4 ILE cc_start: 0.7574 (mt) cc_final: 0.7251 (mm) REVERT: A2 23 LEU cc_start: 0.8539 (OUTLIER) cc_final: 0.7740 (tt) REVERT: A2 46 ARG cc_start: 0.6978 (ttm170) cc_final: 0.6525 (ttp-170) REVERT: A2 48 PHE cc_start: 0.8392 (OUTLIER) cc_final: 0.8094 (t80) REVERT: A2 69 VAL cc_start: 0.8032 (m) cc_final: 0.7733 (p) REVERT: A2 77 ASP cc_start: 0.8069 (OUTLIER) cc_final: 0.7856 (t0) REVERT: A2 93 ILE cc_start: 0.7670 (OUTLIER) cc_final: 0.7468 (tp) REVERT: A2 94 ILE cc_start: 0.7766 (OUTLIER) cc_final: 0.7392 (mm) REVERT: A2 107 THR cc_start: 0.7087 (t) cc_final: 0.6704 (p) REVERT: A2 111 THR cc_start: 0.7506 (t) cc_final: 0.7242 (p) REVERT: A2 154 SER cc_start: 0.7828 (t) cc_final: 0.7496 (m) REVERT: A4 46 ARG cc_start: 0.7094 (ttm170) cc_final: 0.6765 (ttp-170) REVERT: A4 47 GLN cc_start: 0.8381 (pt0) cc_final: 0.8175 (pt0) REVERT: A4 48 PHE cc_start: 0.8196 (OUTLIER) cc_final: 0.7730 (t80) REVERT: A4 92 ARG cc_start: 0.7639 (tpt170) cc_final: 0.4710 (mmp-170) REVERT: A4 94 ILE cc_start: 0.7654 (OUTLIER) cc_final: 0.7275 (mm) REVERT: A4 108 LEU cc_start: 0.7657 (mt) cc_final: 0.7249 (mp) REVERT: A4 111 THR cc_start: 0.7485 (t) cc_final: 0.7266 (p) REVERT: A6 23 LEU cc_start: 0.8543 (OUTLIER) cc_final: 0.7967 (tt) REVERT: A6 33 ASN cc_start: 0.7627 (t0) cc_final: 0.6858 (t0) REVERT: A6 46 ARG cc_start: 0.6996 (ttm170) cc_final: 0.6479 (ttt-90) REVERT: A6 47 GLN cc_start: 0.8353 (pt0) cc_final: 0.7978 (pt0) REVERT: A6 48 PHE cc_start: 0.8375 (OUTLIER) cc_final: 0.7494 (t80) REVERT: A8 33 ASN cc_start: 0.7570 (t0) cc_final: 0.6639 (t0) REVERT: A8 34 GLN cc_start: 0.7341 (mm-40) cc_final: 0.7109 (mp10) REVERT: A8 48 PHE cc_start: 0.8229 (OUTLIER) cc_final: 0.7288 (t80) REVERT: A8 91 ASN cc_start: 0.7748 (OUTLIER) cc_final: 0.7501 (m-40) REVERT: A8 92 ARG cc_start: 0.7641 (tpt170) cc_final: 0.4617 (mmp-170) REVERT: A8 108 LEU cc_start: 0.7436 (mt) cc_final: 0.7085 (mp) REVERT: A8 111 THR cc_start: 0.7658 (t) cc_final: 0.7374 (p) outliers start: 931 outliers final: 224 residues processed: 2540 average time/residue: 0.6887 time to fit residues: 2817.0692 Evaluate side-chains 1586 residues out of total 6566 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 343 poor density : 1243 time to evaluate : 5.126 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 9 GLN Chi-restraints excluded: chain B residue 23 LEU Chi-restraints excluded: chain B residue 48 PHE Chi-restraints excluded: chain B residue 93 ILE Chi-restraints excluded: chain B residue 94 ILE Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 128 LEU Chi-restraints excluded: chain D residue 9 GLN Chi-restraints excluded: chain D residue 48 PHE Chi-restraints excluded: chain D residue 78 PRO Chi-restraints excluded: chain D residue 93 ILE Chi-restraints excluded: chain D residue 103 THR Chi-restraints excluded: chain D residue 122 ARG Chi-restraints excluded: chain D residue 128 LEU Chi-restraints excluded: chain F residue 9 GLN Chi-restraints excluded: chain F residue 23 LEU Chi-restraints excluded: chain F residue 48 PHE Chi-restraints excluded: chain F residue 103 THR Chi-restraints excluded: chain F residue 122 ARG Chi-restraints excluded: chain F residue 128 LEU Chi-restraints excluded: chain H residue 9 GLN Chi-restraints excluded: chain H residue 23 LEU Chi-restraints excluded: chain H residue 48 PHE Chi-restraints excluded: chain H residue 91 ASN Chi-restraints excluded: chain H residue 103 THR Chi-restraints excluded: chain H residue 122 ARG Chi-restraints excluded: chain H residue 128 LEU Chi-restraints excluded: chain J residue 9 GLN Chi-restraints excluded: chain J residue 23 LEU Chi-restraints excluded: chain J residue 48 PHE Chi-restraints excluded: chain J residue 94 ILE Chi-restraints excluded: chain J residue 103 THR Chi-restraints excluded: chain J residue 122 ARG Chi-restraints excluded: chain J residue 128 LEU Chi-restraints excluded: chain L residue 9 GLN Chi-restraints excluded: chain L residue 23 LEU Chi-restraints excluded: chain L residue 48 PHE Chi-restraints excluded: chain L residue 93 ILE Chi-restraints excluded: chain L residue 103 THR Chi-restraints excluded: chain L residue 122 ARG Chi-restraints excluded: chain L residue 128 LEU Chi-restraints excluded: chain N residue 9 GLN Chi-restraints excluded: chain N residue 48 PHE Chi-restraints excluded: chain N residue 94 ILE Chi-restraints excluded: chain N residue 103 THR Chi-restraints excluded: chain N residue 122 ARG Chi-restraints excluded: chain N residue 128 LEU Chi-restraints excluded: chain P residue 9 GLN Chi-restraints excluded: chain P residue 23 LEU Chi-restraints excluded: chain P residue 48 PHE Chi-restraints excluded: chain P residue 93 ILE Chi-restraints excluded: chain P residue 94 ILE Chi-restraints excluded: chain P residue 103 THR Chi-restraints excluded: chain P residue 122 ARG Chi-restraints excluded: chain P residue 128 LEU Chi-restraints excluded: chain S residue 9 GLN Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 48 PHE Chi-restraints excluded: chain S residue 78 PRO Chi-restraints excluded: chain S residue 103 THR Chi-restraints excluded: chain S residue 122 ARG Chi-restraints excluded: chain S residue 128 LEU Chi-restraints excluded: chain U residue 9 GLN Chi-restraints excluded: chain U residue 23 LEU Chi-restraints excluded: chain U residue 48 PHE Chi-restraints excluded: chain U residue 103 THR Chi-restraints excluded: chain U residue 122 ARG Chi-restraints excluded: chain U residue 128 LEU Chi-restraints excluded: chain W residue 9 GLN Chi-restraints excluded: chain W residue 23 LEU Chi-restraints excluded: chain W residue 48 PHE Chi-restraints excluded: chain W residue 93 ILE Chi-restraints excluded: chain W residue 94 ILE Chi-restraints excluded: chain W residue 103 THR Chi-restraints excluded: chain W residue 122 ARG Chi-restraints excluded: chain W residue 128 LEU Chi-restraints excluded: chain Y residue 9 GLN Chi-restraints excluded: chain Y residue 23 LEU Chi-restraints excluded: chain Y residue 48 PHE Chi-restraints excluded: chain Y residue 103 THR Chi-restraints excluded: chain Y residue 122 ARG Chi-restraints excluded: chain Y residue 128 LEU Chi-restraints excluded: chain 0 residue 9 GLN Chi-restraints excluded: chain 0 residue 23 LEU Chi-restraints excluded: chain 0 residue 48 PHE Chi-restraints excluded: chain 0 residue 78 PRO Chi-restraints excluded: chain 0 residue 93 ILE Chi-restraints excluded: chain 0 residue 94 ILE Chi-restraints excluded: chain 0 residue 103 THR Chi-restraints excluded: chain 0 residue 122 ARG Chi-restraints excluded: chain 0 residue 128 LEU Chi-restraints excluded: chain 2 residue 9 GLN Chi-restraints excluded: chain 2 residue 23 LEU Chi-restraints excluded: chain 2 residue 48 PHE Chi-restraints excluded: chain 2 residue 93 ILE Chi-restraints excluded: chain 2 residue 94 ILE Chi-restraints excluded: chain 2 residue 103 THR Chi-restraints excluded: chain 2 residue 122 ARG Chi-restraints excluded: chain 2 residue 128 LEU Chi-restraints excluded: chain 4 residue 9 GLN Chi-restraints excluded: chain 4 residue 48 PHE Chi-restraints excluded: chain 4 residue 93 ILE Chi-restraints excluded: chain 4 residue 103 THR Chi-restraints excluded: chain 4 residue 122 ARG Chi-restraints excluded: chain 4 residue 128 LEU Chi-restraints excluded: chain 6 residue 9 GLN Chi-restraints excluded: chain 6 residue 23 LEU Chi-restraints excluded: chain 6 residue 48 PHE Chi-restraints excluded: chain 6 residue 93 ILE Chi-restraints excluded: chain 6 residue 94 ILE Chi-restraints excluded: chain 6 residue 103 THR Chi-restraints excluded: chain 6 residue 122 ARG Chi-restraints excluded: chain 6 residue 128 LEU Chi-restraints excluded: chain 8 residue 9 GLN Chi-restraints excluded: chain 8 residue 48 PHE Chi-restraints excluded: chain 8 residue 103 THR Chi-restraints excluded: chain 8 residue 122 ARG Chi-restraints excluded: chain 8 residue 128 LEU Chi-restraints excluded: chain a residue 9 GLN Chi-restraints excluded: chain a residue 48 PHE Chi-restraints excluded: chain a residue 93 ILE Chi-restraints excluded: chain a residue 94 ILE Chi-restraints excluded: chain a residue 103 THR Chi-restraints excluded: chain a residue 122 ARG Chi-restraints excluded: chain a residue 128 LEU Chi-restraints excluded: chain c residue 9 GLN Chi-restraints excluded: chain c residue 23 LEU Chi-restraints excluded: chain c residue 48 PHE Chi-restraints excluded: chain c residue 103 THR Chi-restraints excluded: chain c residue 122 ARG Chi-restraints excluded: chain c residue 128 LEU Chi-restraints excluded: chain e residue 9 GLN Chi-restraints excluded: chain e residue 23 LEU Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain e residue 94 ILE Chi-restraints excluded: chain e residue 103 THR Chi-restraints excluded: chain e residue 122 ARG Chi-restraints excluded: chain e residue 128 LEU Chi-restraints excluded: chain g residue 9 GLN Chi-restraints excluded: chain g residue 48 PHE Chi-restraints excluded: chain g residue 91 ASN Chi-restraints excluded: chain g residue 93 ILE Chi-restraints excluded: chain g residue 94 ILE Chi-restraints excluded: chain g residue 103 THR Chi-restraints excluded: chain g residue 122 ARG Chi-restraints excluded: chain g residue 128 LEU Chi-restraints excluded: chain i residue 9 GLN Chi-restraints excluded: chain i residue 23 LEU Chi-restraints excluded: chain i residue 48 PHE Chi-restraints excluded: chain i residue 93 ILE Chi-restraints excluded: chain i residue 94 ILE Chi-restraints excluded: chain i residue 103 THR Chi-restraints excluded: chain i residue 122 ARG Chi-restraints excluded: chain i residue 128 LEU Chi-restraints excluded: chain k residue 9 GLN Chi-restraints excluded: chain k residue 48 PHE Chi-restraints excluded: chain k residue 103 THR Chi-restraints excluded: chain k residue 122 ARG Chi-restraints excluded: chain k residue 128 LEU Chi-restraints excluded: chain m residue 9 GLN Chi-restraints excluded: chain m residue 23 LEU Chi-restraints excluded: chain m residue 48 PHE Chi-restraints excluded: chain m residue 103 THR Chi-restraints excluded: chain m residue 122 ARG Chi-restraints excluded: chain m residue 128 LEU Chi-restraints excluded: chain A residue 9 GLN Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 48 PHE Chi-restraints excluded: chain A residue 93 ILE Chi-restraints excluded: chain A residue 103 THR Chi-restraints excluded: chain A residue 122 ARG Chi-restraints excluded: chain A residue 128 LEU Chi-restraints excluded: chain o residue 9 GLN Chi-restraints excluded: chain o residue 23 LEU Chi-restraints excluded: chain o residue 48 PHE Chi-restraints excluded: chain o residue 78 PRO Chi-restraints excluded: chain o residue 93 ILE Chi-restraints excluded: chain o residue 103 THR Chi-restraints excluded: chain o residue 122 ARG Chi-restraints excluded: chain o residue 128 LEU Chi-restraints excluded: chain q residue 9 GLN Chi-restraints excluded: chain q residue 23 LEU Chi-restraints excluded: chain q residue 48 PHE Chi-restraints excluded: chain q residue 93 ILE Chi-restraints excluded: chain q residue 94 ILE Chi-restraints excluded: chain q residue 103 THR Chi-restraints excluded: chain q residue 122 ARG Chi-restraints excluded: chain q residue 128 LEU Chi-restraints excluded: chain s residue 9 GLN Chi-restraints excluded: chain s residue 48 PHE Chi-restraints excluded: chain s residue 103 THR Chi-restraints excluded: chain s residue 122 ARG Chi-restraints excluded: chain s residue 128 LEU Chi-restraints excluded: chain u residue 9 GLN Chi-restraints excluded: chain u residue 23 LEU Chi-restraints excluded: chain u residue 48 PHE Chi-restraints excluded: chain u residue 103 THR Chi-restraints excluded: chain u residue 122 ARG Chi-restraints excluded: chain u residue 128 LEU Chi-restraints excluded: chain w residue 9 GLN Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 48 PHE Chi-restraints excluded: chain w residue 93 ILE Chi-restraints excluded: chain w residue 103 THR Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain w residue 128 LEU Chi-restraints excluded: chain y residue 9 GLN Chi-restraints excluded: chain y residue 23 LEU Chi-restraints excluded: chain y residue 48 PHE Chi-restraints excluded: chain y residue 78 PRO Chi-restraints excluded: chain y residue 93 ILE Chi-restraints excluded: chain y residue 103 THR Chi-restraints excluded: chain y residue 122 ARG Chi-restraints excluded: chain y residue 128 LEU Chi-restraints excluded: chain AA residue 9 GLN Chi-restraints excluded: chain AA residue 23 LEU Chi-restraints excluded: chain AA residue 48 PHE Chi-restraints excluded: chain AA residue 103 THR Chi-restraints excluded: chain AA residue 122 ARG Chi-restraints excluded: chain AA residue 128 LEU Chi-restraints excluded: chain AC residue 9 GLN Chi-restraints excluded: chain AC residue 48 PHE Chi-restraints excluded: chain AC residue 91 ASN Chi-restraints excluded: chain AC residue 103 THR Chi-restraints excluded: chain AC residue 122 ARG Chi-restraints excluded: chain AC residue 128 LEU Chi-restraints excluded: chain AE residue 9 GLN Chi-restraints excluded: chain AE residue 23 LEU Chi-restraints excluded: chain AE residue 48 PHE Chi-restraints excluded: chain AE residue 78 PRO Chi-restraints excluded: chain AE residue 93 ILE Chi-restraints excluded: chain AE residue 103 THR Chi-restraints excluded: chain AE residue 122 ARG Chi-restraints excluded: chain AE residue 128 LEU Chi-restraints excluded: chain AG residue 9 GLN Chi-restraints excluded: chain AG residue 23 LEU Chi-restraints excluded: chain AG residue 48 PHE Chi-restraints excluded: chain AG residue 78 PRO Chi-restraints excluded: chain AG residue 93 ILE Chi-restraints excluded: chain AG residue 94 ILE Chi-restraints excluded: chain AG residue 103 THR Chi-restraints excluded: chain AG residue 122 ARG Chi-restraints excluded: chain AG residue 128 LEU Chi-restraints excluded: chain AI residue 9 GLN Chi-restraints excluded: chain AI residue 48 PHE Chi-restraints excluded: chain AI residue 93 ILE Chi-restraints excluded: chain AI residue 103 THR Chi-restraints excluded: chain AI residue 122 ARG Chi-restraints excluded: chain AI residue 128 LEU Chi-restraints excluded: chain AK residue 9 GLN Chi-restraints excluded: chain AK residue 23 LEU Chi-restraints excluded: chain AK residue 48 PHE Chi-restraints excluded: chain AK residue 91 ASN Chi-restraints excluded: chain AK residue 94 ILE Chi-restraints excluded: chain AK residue 103 THR Chi-restraints excluded: chain AK residue 122 ARG Chi-restraints excluded: chain AK residue 128 LEU Chi-restraints excluded: chain AM residue 9 GLN Chi-restraints excluded: chain AM residue 23 LEU Chi-restraints excluded: chain AM residue 48 PHE Chi-restraints excluded: chain AM residue 103 THR Chi-restraints excluded: chain AM residue 122 ARG Chi-restraints excluded: chain AM residue 128 LEU Chi-restraints excluded: chain AO residue 9 GLN Chi-restraints excluded: chain AO residue 48 PHE Chi-restraints excluded: chain AO residue 78 PRO Chi-restraints excluded: chain AO residue 93 ILE Chi-restraints excluded: chain AO residue 94 ILE Chi-restraints excluded: chain AO residue 103 THR Chi-restraints excluded: chain AO residue 122 ARG Chi-restraints excluded: chain AO residue 128 LEU Chi-restraints excluded: chain AQ residue 9 GLN Chi-restraints excluded: chain AQ residue 23 LEU Chi-restraints excluded: chain AQ residue 48 PHE Chi-restraints excluded: chain AQ residue 93 ILE Chi-restraints excluded: chain AQ residue 103 THR Chi-restraints excluded: chain AQ residue 122 ARG Chi-restraints excluded: chain AQ residue 128 LEU Chi-restraints excluded: chain AS residue 9 GLN Chi-restraints excluded: chain AS residue 48 PHE Chi-restraints excluded: chain AS residue 93 ILE Chi-restraints excluded: chain AS residue 103 THR Chi-restraints excluded: chain AS residue 122 ARG Chi-restraints excluded: chain AS residue 128 LEU Chi-restraints excluded: chain AU residue 9 GLN Chi-restraints excluded: chain AU residue 23 LEU Chi-restraints excluded: chain AU residue 48 PHE Chi-restraints excluded: chain AU residue 93 ILE Chi-restraints excluded: chain AU residue 94 ILE Chi-restraints excluded: chain AU residue 103 THR Chi-restraints excluded: chain AU residue 122 ARG Chi-restraints excluded: chain AU residue 128 LEU Chi-restraints excluded: chain AW residue 9 GLN Chi-restraints excluded: chain AW residue 23 LEU Chi-restraints excluded: chain AW residue 48 PHE Chi-restraints excluded: chain AW residue 93 ILE Chi-restraints excluded: chain AW residue 103 THR Chi-restraints excluded: chain AW residue 122 ARG Chi-restraints excluded: chain AW residue 128 LEU Chi-restraints excluded: chain AY residue 9 GLN Chi-restraints excluded: chain AY residue 48 PHE Chi-restraints excluded: chain AY residue 91 ASN Chi-restraints excluded: chain AY residue 94 ILE Chi-restraints excluded: chain AY residue 103 THR Chi-restraints excluded: chain AY residue 122 ARG Chi-restraints excluded: chain AY residue 128 LEU Chi-restraints excluded: chain A0 residue 9 GLN Chi-restraints excluded: chain A0 residue 48 PHE Chi-restraints excluded: chain A0 residue 103 THR Chi-restraints excluded: chain A0 residue 122 ARG Chi-restraints excluded: chain A0 residue 128 LEU Chi-restraints excluded: chain A2 residue 9 GLN Chi-restraints excluded: chain A2 residue 23 LEU Chi-restraints excluded: chain A2 residue 48 PHE Chi-restraints excluded: chain A2 residue 77 ASP Chi-restraints excluded: chain A2 residue 78 PRO Chi-restraints excluded: chain A2 residue 93 ILE Chi-restraints excluded: chain A2 residue 94 ILE Chi-restraints excluded: chain A2 residue 103 THR Chi-restraints excluded: chain A2 residue 122 ARG Chi-restraints excluded: chain A2 residue 128 LEU Chi-restraints excluded: chain A4 residue 9 GLN Chi-restraints excluded: chain A4 residue 48 PHE Chi-restraints excluded: chain A4 residue 93 ILE Chi-restraints excluded: chain A4 residue 94 ILE Chi-restraints excluded: chain A4 residue 103 THR Chi-restraints excluded: chain A4 residue 122 ARG Chi-restraints excluded: chain A4 residue 128 LEU Chi-restraints excluded: chain A6 residue 9 GLN Chi-restraints excluded: chain A6 residue 23 LEU Chi-restraints excluded: chain A6 residue 48 PHE Chi-restraints excluded: chain A6 residue 93 ILE Chi-restraints excluded: chain A6 residue 103 THR Chi-restraints excluded: chain A6 residue 122 ARG Chi-restraints excluded: chain A6 residue 128 LEU Chi-restraints excluded: chain A8 residue 9 GLN Chi-restraints excluded: chain A8 residue 48 PHE Chi-restraints excluded: chain A8 residue 78 PRO Chi-restraints excluded: chain A8 residue 91 ASN Chi-restraints excluded: chain A8 residue 93 ILE Chi-restraints excluded: chain A8 residue 103 THR Chi-restraints excluded: chain A8 residue 122 ARG Chi-restraints excluded: chain A8 residue 128 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 620 optimal weight: 6.9990 chunk 557 optimal weight: 0.6980 chunk 309 optimal weight: 0.8980 chunk 190 optimal weight: 0.6980 chunk 375 optimal weight: 7.9990 chunk 297 optimal weight: 6.9990 chunk 576 optimal weight: 1.9990 chunk 222 optimal weight: 9.9990 chunk 350 optimal weight: 6.9990 chunk 428 optimal weight: 3.9990 chunk 667 optimal weight: 1.9990 overall best weight: 1.2584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 33 ASN B 39 GLN B B 57 GLN D 33 ASN D 34 GLN D 39 GLN B D 57 GLN F 33 ASN ** F 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 39 GLN B F 91 ASN H 33 ASN H 39 GLN B J 33 ASN J 34 GLN ** J 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 39 GLN B J 57 GLN L 33 ASN L 39 GLN B N 33 ASN ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 39 GLN B N 57 GLN N 73 ASN P 33 ASN ** P 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 39 GLN B P 57 GLN S 33 ASN S 39 GLN B U 33 ASN ** U 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 39 GLN B U 57 GLN W 33 ASN ** W 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 39 GLN B Y 33 ASN Y 34 GLN Y 39 GLN B Y 73 ASN 0 33 ASN 0 34 GLN ** 0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 39 GLN B 0 57 GLN 2 33 ASN ** 2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 39 GLN B 2 57 GLN 4 33 ASN 4 39 GLN B 6 33 ASN ** 6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 39 GLN B 8 33 ASN 8 39 GLN B 8 57 GLN a 33 ASN ** a 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 39 GLN B a 57 GLN a 126 ASN c 33 ASN ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 39 GLN B c 47 GLN c 126 ASN e 33 ASN ** e 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 39 GLN B e 57 GLN e 126 ASN g 33 ASN ** g 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 39 GLN B g 126 ASN i 33 ASN i 34 GLN i 39 GLN B i 126 ASN k 33 ASN k 34 GLN ** k 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 39 GLN B k 57 GLN k 126 ASN m 33 ASN ** m 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 39 GLN B m 57 GLN m 126 ASN A 33 ASN A 34 GLN A 39 GLN B A 57 GLN A 126 ASN o 33 ASN ** o 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 39 GLN B o 126 ASN q 33 ASN q 34 GLN ** q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 39 GLN B q 126 ASN s 33 ASN ** s 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 39 GLN B s 57 GLN s 126 ASN u 33 ASN ** u 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 39 GLN B u 57 GLN u 126 ASN w 33 ASN w 34 GLN ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 39 GLN B w 57 GLN w 73 ASN w 126 ASN y 33 ASN ** y 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 39 GLN B y 126 ASN AA 33 ASN AA 39 GLN B AA 126 ASN AC 33 ASN AC 34 GLN ** AC 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 39 GLN B AC 57 GLN AC 126 ASN AE 33 ASN AE 34 GLN AE 39 GLN B AE 57 GLN AE 126 ASN AG 33 ASN ** AG 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 39 GLN B AG 126 ASN AI 33 ASN AI 34 GLN ** AI 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 39 GLN B AI 73 ASN AI 91 ASN AI 126 ASN AK 33 ASN ** AK 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 39 GLN B AK 126 ASN AM 33 ASN ** AM 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 39 GLN B AM 57 GLN AM 73 ASN AM 126 ASN AO 33 ASN ** AO 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 39 GLN B AO 126 ASN AQ 33 ASN ** AQ 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 39 GLN B AQ 126 ASN AS 33 ASN AS 34 GLN ** AS 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 39 GLN B AS 57 GLN AS 126 ASN AU 33 ASN ** AU 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 39 GLN B AU 57 GLN AU 126 ASN AW 33 ASN ** AW 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 39 GLN B AW 57 GLN AW 126 ASN AY 33 ASN AY 39 GLN B AY 57 GLN AY 126 ASN A0 33 ASN ** A0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 39 GLN B A0 57 GLN A0 126 ASN A2 29 ASN A2 33 ASN ** A2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 39 GLN B A2 57 GLN A2 73 ASN A2 126 ASN A4 33 ASN A4 34 GLN ** A4 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 39 GLN B A4 57 GLN A4 126 ASN A6 33 ASN ** A6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 39 GLN B A6 126 ASN A8 33 ASN ** A8 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 39 GLN B A8 57 GLN A8 73 ASN A8 126 ASN Total number of N/Q/H flips: 183 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3567 r_free = 0.3567 target = 0.125714 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3281 r_free = 0.3281 target = 0.106376 restraints weight = 453624.869| |-----------------------------------------------------------------------------| r_work (start): 0.3272 rms_B_bonded: 4.86 r_work (final): 0.3272 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3272 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3272 r_free = 0.3272 target_work(ls_wunit_k1) = 0.105 | | occupancies: max = 1.00 min = 0.50 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3272 r_free = 0.3272 target_work(ls_wunit_k1) = 0.105 | | occupancies: max = 1.00 min = 0.32 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3272 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7642 moved from start: 0.4341 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 64484 Z= 0.264 Angle : 0.932 9.705 88788 Z= 0.462 Chirality : 0.046 0.206 10535 Planarity : 0.008 0.070 11123 Dihedral : 20.263 162.128 11229 Min Nonbonded Distance : 2.465 Molprobity Statistics. All-atom Clashscore : 18.83 Ramachandran Plot: Outliers : 1.96 % Allowed : 11.68 % Favored : 86.35 % Rotamer: Outliers : 10.79 % Allowed : 15.43 % Favored : 73.78 % 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: -5.25 (0.07), residues: 7644 helix: -3.14 (0.06), residues: 3969 sheet: None (None), residues: 0 loop : -3.93 (0.08), residues: 3675 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.022 0.003 TRP u 17 PHE 0.017 0.002 PHEAQ 67 TYR 0.016 0.002 TYR u 70 ARG 0.007 0.001 ARG i 134 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2333 residues out of total 6566 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 670 poor density : 1663 time to evaluate : 5.104 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: B 9 GLN cc_start: 0.7689 (OUTLIER) cc_final: 0.6741 (mp10) REVERT: B 33 ASN cc_start: 0.7778 (OUTLIER) cc_final: 0.7517 (t0) REVERT: B 34 GLN cc_start: 0.7822 (OUTLIER) cc_final: 0.6894 (tp40) REVERT: B 48 PHE cc_start: 0.8062 (OUTLIER) cc_final: 0.7047 (t80) REVERT: D 9 GLN cc_start: 0.7835 (OUTLIER) cc_final: 0.6646 (mp10) REVERT: D 33 ASN cc_start: 0.7572 (OUTLIER) cc_final: 0.6929 (t0) REVERT: D 48 PHE cc_start: 0.7940 (OUTLIER) cc_final: 0.7314 (t80) REVERT: D 153 THR cc_start: 0.6300 (m) cc_final: 0.6078 (t) REVERT: F 9 GLN cc_start: 0.7895 (OUTLIER) cc_final: 0.6946 (mp10) REVERT: F 33 ASN cc_start: 0.7498 (OUTLIER) cc_final: 0.6788 (t0) REVERT: F 48 PHE cc_start: 0.7997 (OUTLIER) cc_final: 0.7443 (t80) REVERT: F 50 GLU cc_start: 0.7662 (tp30) cc_final: 0.7338 (tp30) REVERT: F 129 ILE cc_start: 0.8350 (tt) cc_final: 0.8038 (pt) REVERT: H 9 GLN cc_start: 0.7755 (OUTLIER) cc_final: 0.6719 (mp10) REVERT: H 23 LEU cc_start: 0.8000 (OUTLIER) cc_final: 0.7798 (tt) REVERT: H 33 ASN cc_start: 0.7861 (OUTLIER) cc_final: 0.7613 (t0) REVERT: H 34 GLN cc_start: 0.7291 (OUTLIER) cc_final: 0.6297 (tp40) REVERT: H 48 PHE cc_start: 0.8010 (OUTLIER) cc_final: 0.7059 (t80) REVERT: J 9 GLN cc_start: 0.7854 (OUTLIER) cc_final: 0.6454 (mp10) REVERT: J 23 LEU cc_start: 0.7944 (OUTLIER) cc_final: 0.7736 (tt) REVERT: J 33 ASN cc_start: 0.7737 (OUTLIER) cc_final: 0.7224 (t0) REVERT: J 48 PHE cc_start: 0.7968 (OUTLIER) cc_final: 0.6889 (t80) REVERT: J 108 LEU cc_start: 0.7412 (mt) cc_final: 0.6936 (mp) REVERT: L 4 ILE cc_start: 0.7514 (mt) cc_final: 0.7208 (mm) REVERT: L 9 GLN cc_start: 0.7807 (OUTLIER) cc_final: 0.6638 (mp10) REVERT: L 33 ASN cc_start: 0.7692 (OUTLIER) cc_final: 0.7450 (t0) REVERT: L 34 GLN cc_start: 0.7386 (OUTLIER) cc_final: 0.6146 (tp40) REVERT: L 48 PHE cc_start: 0.7955 (OUTLIER) cc_final: 0.7374 (t80) REVERT: N 9 GLN cc_start: 0.7807 (OUTLIER) cc_final: 0.6711 (mp10) REVERT: N 33 ASN cc_start: 0.7791 (OUTLIER) cc_final: 0.7425 (t0) REVERT: N 34 GLN cc_start: 0.7320 (OUTLIER) cc_final: 0.6442 (tp40) REVERT: N 46 ARG cc_start: 0.7418 (ttm170) cc_final: 0.7031 (mtt180) REVERT: N 48 PHE cc_start: 0.7979 (OUTLIER) cc_final: 0.7403 (t80) REVERT: N 94 ILE cc_start: 0.7613 (OUTLIER) cc_final: 0.7412 (mm) REVERT: P 9 GLN cc_start: 0.7720 (OUTLIER) cc_final: 0.6440 (mp10) REVERT: P 33 ASN cc_start: 0.7702 (OUTLIER) cc_final: 0.7108 (t0) REVERT: P 34 GLN cc_start: 0.7412 (OUTLIER) cc_final: 0.6991 (tp40) REVERT: P 48 PHE cc_start: 0.8092 (OUTLIER) cc_final: 0.6879 (t80) REVERT: S 9 GLN cc_start: 0.7695 (OUTLIER) cc_final: 0.6629 (mp10) REVERT: S 23 LEU cc_start: 0.8109 (OUTLIER) cc_final: 0.7898 (tt) REVERT: S 33 ASN cc_start: 0.7579 (OUTLIER) cc_final: 0.7369 (t0) REVERT: S 34 GLN cc_start: 0.7416 (OUTLIER) cc_final: 0.6407 (tp40) REVERT: S 48 PHE cc_start: 0.7973 (OUTLIER) cc_final: 0.7156 (t80) REVERT: U 9 GLN cc_start: 0.7689 (OUTLIER) cc_final: 0.6561 (mp10) REVERT: U 33 ASN cc_start: 0.7637 (OUTLIER) cc_final: 0.7316 (t0) REVERT: U 34 GLN cc_start: 0.7448 (OUTLIER) cc_final: 0.6483 (tp40) REVERT: U 48 PHE cc_start: 0.8053 (OUTLIER) cc_final: 0.7462 (t80) REVERT: W 4 ILE cc_start: 0.7501 (mt) cc_final: 0.7173 (mm) REVERT: W 9 GLN cc_start: 0.7777 (OUTLIER) cc_final: 0.6698 (mp10) REVERT: W 23 LEU cc_start: 0.7974 (OUTLIER) cc_final: 0.7773 (tt) REVERT: W 33 ASN cc_start: 0.7833 (OUTLIER) cc_final: 0.7556 (t0) REVERT: W 48 PHE cc_start: 0.7991 (OUTLIER) cc_final: 0.7519 (t80) REVERT: Y 9 GLN cc_start: 0.7691 (OUTLIER) cc_final: 0.6597 (mp10) REVERT: Y 23 LEU cc_start: 0.7922 (OUTLIER) cc_final: 0.7638 (tt) REVERT: Y 33 ASN cc_start: 0.7603 (OUTLIER) cc_final: 0.7173 (t0) REVERT: Y 48 PHE cc_start: 0.8068 (OUTLIER) cc_final: 0.7493 (t80) REVERT: Y 101 ASN cc_start: 0.3687 (t0) cc_final: 0.3437 (t0) REVERT: Y 129 ILE cc_start: 0.8466 (tt) cc_final: 0.8155 (pt) REVERT: 0 4 ILE cc_start: 0.7591 (mt) cc_final: 0.7254 (mm) REVERT: 0 6 THR cc_start: 0.6670 (m) cc_final: 0.5414 (m) REVERT: 0 9 GLN cc_start: 0.7726 (OUTLIER) cc_final: 0.6416 (mp10) REVERT: 0 33 ASN cc_start: 0.7682 (OUTLIER) cc_final: 0.7300 (t0) REVERT: 0 48 PHE cc_start: 0.8021 (OUTLIER) cc_final: 0.7332 (t80) REVERT: 0 55 SER cc_start: 0.8409 (t) cc_final: 0.8041 (m) REVERT: 0 151 VAL cc_start: 0.7805 (m) cc_final: 0.7588 (t) REVERT: 2 9 GLN cc_start: 0.7738 (OUTLIER) cc_final: 0.6998 (mp10) REVERT: 2 34 GLN cc_start: 0.7361 (OUTLIER) cc_final: 0.6414 (tp40) REVERT: 2 48 PHE cc_start: 0.7987 (OUTLIER) cc_final: 0.6772 (t80) REVERT: 2 153 THR cc_start: 0.6364 (m) cc_final: 0.6134 (t) REVERT: 4 9 GLN cc_start: 0.7657 (OUTLIER) cc_final: 0.6584 (mp10) REVERT: 4 33 ASN cc_start: 0.7796 (OUTLIER) cc_final: 0.7279 (t0) REVERT: 4 34 GLN cc_start: 0.7452 (OUTLIER) cc_final: 0.6752 (tp40) REVERT: 4 48 PHE cc_start: 0.8000 (OUTLIER) cc_final: 0.7549 (t80) REVERT: 4 136 THR cc_start: 0.7540 (t) cc_final: 0.7325 (p) REVERT: 6 9 GLN cc_start: 0.7653 (OUTLIER) cc_final: 0.6722 (mp10) REVERT: 6 23 LEU cc_start: 0.7965 (OUTLIER) cc_final: 0.7739 (tt) REVERT: 6 33 ASN cc_start: 0.7817 (OUTLIER) cc_final: 0.7544 (t0) REVERT: 6 34 GLN cc_start: 0.7102 (mm-40) cc_final: 0.6779 (tp40) REVERT: 6 48 PHE cc_start: 0.7950 (OUTLIER) cc_final: 0.7530 (t80) REVERT: 8 4 ILE cc_start: 0.7675 (mt) cc_final: 0.7303 (mm) REVERT: 8 9 GLN cc_start: 0.7816 (OUTLIER) cc_final: 0.6637 (mp10) REVERT: 8 33 ASN cc_start: 0.7618 (OUTLIER) cc_final: 0.7373 (t0) REVERT: 8 34 GLN cc_start: 0.7342 (OUTLIER) cc_final: 0.6666 (tp40) REVERT: 8 48 PHE cc_start: 0.8013 (OUTLIER) cc_final: 0.7311 (t80) REVERT: 8 129 ILE cc_start: 0.8310 (tt) cc_final: 0.8056 (pt) REVERT: a 4 ILE cc_start: 0.7740 (mt) cc_final: 0.7344 (mm) REVERT: a 9 GLN cc_start: 0.7719 (OUTLIER) cc_final: 0.6544 (mp10) REVERT: a 33 ASN cc_start: 0.7582 (OUTLIER) cc_final: 0.7265 (t0) REVERT: a 34 GLN cc_start: 0.7478 (OUTLIER) cc_final: 0.6802 (tp40) REVERT: a 48 PHE cc_start: 0.7948 (OUTLIER) cc_final: 0.7466 (t80) REVERT: c 4 ILE cc_start: 0.7597 (mt) cc_final: 0.7225 (mm) REVERT: c 9 GLN cc_start: 0.7736 (OUTLIER) cc_final: 0.6523 (mp10) REVERT: c 33 ASN cc_start: 0.7564 (OUTLIER) cc_final: 0.7291 (t0) REVERT: c 34 GLN cc_start: 0.7378 (OUTLIER) cc_final: 0.6235 (tp40) REVERT: c 48 PHE cc_start: 0.7977 (OUTLIER) cc_final: 0.7396 (t80) REVERT: c 122 ARG cc_start: 0.8408 (OUTLIER) cc_final: 0.8149 (tpp-160) REVERT: c 129 ILE cc_start: 0.8284 (tt) cc_final: 0.8029 (pt) REVERT: e 9 GLN cc_start: 0.7795 (OUTLIER) cc_final: 0.6745 (mp10) REVERT: e 23 LEU cc_start: 0.8005 (OUTLIER) cc_final: 0.7800 (tt) REVERT: e 33 ASN cc_start: 0.7600 (OUTLIER) cc_final: 0.6978 (t0) REVERT: e 48 PHE cc_start: 0.7921 (OUTLIER) cc_final: 0.7328 (t80) REVERT: e 101 ASN cc_start: 0.3544 (t0) cc_final: 0.3251 (t0) REVERT: g 9 GLN cc_start: 0.7612 (OUTLIER) cc_final: 0.6762 (mp10) REVERT: g 33 ASN cc_start: 0.7555 (OUTLIER) cc_final: 0.7340 (t0) REVERT: g 34 GLN cc_start: 0.7168 (OUTLIER) cc_final: 0.6567 (tp40) REVERT: g 48 PHE cc_start: 0.8016 (OUTLIER) cc_final: 0.7383 (t80) REVERT: g 150 LEU cc_start: 0.7269 (mt) cc_final: 0.6812 (mm) REVERT: i 9 GLN cc_start: 0.7659 (OUTLIER) cc_final: 0.6471 (mp10) REVERT: i 33 ASN cc_start: 0.7631 (OUTLIER) cc_final: 0.7414 (t0) REVERT: i 38 GLN cc_start: 0.8227 (tm-30) cc_final: 0.7974 (tp40) REVERT: i 48 PHE cc_start: 0.7996 (OUTLIER) cc_final: 0.6886 (t80) REVERT: k 9 GLN cc_start: 0.7771 (OUTLIER) cc_final: 0.6703 (mp10) REVERT: k 33 ASN cc_start: 0.7619 (OUTLIER) cc_final: 0.7304 (t0) REVERT: k 46 ARG cc_start: 0.7305 (ttm170) cc_final: 0.6964 (mtt180) REVERT: k 48 PHE cc_start: 0.7901 (OUTLIER) cc_final: 0.7219 (t80) REVERT: m 4 ILE cc_start: 0.7720 (mt) cc_final: 0.7358 (mm) REVERT: m 9 GLN cc_start: 0.7800 (OUTLIER) cc_final: 0.6587 (mp10) REVERT: m 33 ASN cc_start: 0.7726 (OUTLIER) cc_final: 0.7311 (t0) REVERT: m 48 PHE cc_start: 0.7875 (OUTLIER) cc_final: 0.7289 (t80) REVERT: A 4 ILE cc_start: 0.7624 (mt) cc_final: 0.7270 (mm) REVERT: A 9 GLN cc_start: 0.7666 (OUTLIER) cc_final: 0.6383 (mp10) REVERT: A 33 ASN cc_start: 0.7511 (OUTLIER) cc_final: 0.7011 (t0) REVERT: A 48 PHE cc_start: 0.8046 (OUTLIER) cc_final: 0.7361 (t80) REVERT: A 108 LEU cc_start: 0.7553 (mt) cc_final: 0.6992 (mp) REVERT: A 151 VAL cc_start: 0.7829 (m) cc_final: 0.7614 (t) REVERT: o 4 ILE cc_start: 0.7670 (mt) cc_final: 0.7268 (mm) REVERT: o 6 THR cc_start: 0.6721 (m) cc_final: 0.5841 (m) REVERT: o 9 GLN cc_start: 0.7673 (OUTLIER) cc_final: 0.6662 (mp10) REVERT: o 33 ASN cc_start: 0.7640 (OUTLIER) cc_final: 0.7328 (t0) REVERT: o 34 GLN cc_start: 0.7398 (OUTLIER) cc_final: 0.6152 (tp40) REVERT: o 48 PHE cc_start: 0.7984 (OUTLIER) cc_final: 0.7258 (t80) REVERT: o 122 ARG cc_start: 0.8304 (OUTLIER) cc_final: 0.8004 (tpp-160) REVERT: q 4 ILE cc_start: 0.7522 (mt) cc_final: 0.7157 (mm) REVERT: q 6 THR cc_start: 0.7043 (m) cc_final: 0.5864 (m) REVERT: q 9 GLN cc_start: 0.7753 (OUTLIER) cc_final: 0.6645 (mp10) REVERT: q 33 ASN cc_start: 0.7688 (OUTLIER) cc_final: 0.7328 (t0) REVERT: q 48 PHE cc_start: 0.8095 (OUTLIER) cc_final: 0.7438 (t80) REVERT: q 153 THR cc_start: 0.6470 (m) cc_final: 0.6251 (t) REVERT: s 9 GLN cc_start: 0.7769 (OUTLIER) cc_final: 0.6704 (mp10) REVERT: s 33 ASN cc_start: 0.7687 (OUTLIER) cc_final: 0.7152 (t0) REVERT: s 34 GLN cc_start: 0.7344 (OUTLIER) cc_final: 0.6318 (tp40) REVERT: s 48 PHE cc_start: 0.8001 (OUTLIER) cc_final: 0.7355 (t80) REVERT: u 9 GLN cc_start: 0.7802 (OUTLIER) cc_final: 0.6964 (mp10) REVERT: u 33 ASN cc_start: 0.7623 (OUTLIER) cc_final: 0.6593 (t0) REVERT: u 48 PHE cc_start: 0.7986 (OUTLIER) cc_final: 0.7344 (t80) REVERT: u 108 LEU cc_start: 0.7321 (mp) cc_final: 0.6821 (mp) REVERT: u 129 ILE cc_start: 0.8311 (tt) cc_final: 0.8098 (pt) REVERT: w 4 ILE cc_start: 0.7477 (mt) cc_final: 0.7127 (mm) REVERT: w 9 GLN cc_start: 0.7899 (OUTLIER) cc_final: 0.6796 (mp10) REVERT: w 33 ASN cc_start: 0.7626 (OUTLIER) cc_final: 0.7380 (t0) REVERT: w 34 GLN cc_start: 0.7578 (OUTLIER) cc_final: 0.6552 (tp-100) REVERT: w 48 PHE cc_start: 0.8110 (OUTLIER) cc_final: 0.7615 (t80) REVERT: w 108 LEU cc_start: 0.7653 (mt) cc_final: 0.7184 (mp) REVERT: w 122 ARG cc_start: 0.8352 (OUTLIER) cc_final: 0.8082 (tpp-160) REVERT: w 129 ILE cc_start: 0.8425 (tt) cc_final: 0.8181 (pt) REVERT: y 6 THR cc_start: 0.6861 (m) cc_final: 0.5593 (m) REVERT: y 9 GLN cc_start: 0.7559 (OUTLIER) cc_final: 0.6572 (mp10) REVERT: y 33 ASN cc_start: 0.7756 (OUTLIER) cc_final: 0.7474 (t0) REVERT: y 34 GLN cc_start: 0.7377 (OUTLIER) cc_final: 0.6603 (tp40) REVERT: y 48 PHE cc_start: 0.8040 (OUTLIER) cc_final: 0.7117 (t80) REVERT: y 70 TYR cc_start: 0.8223 (t80) cc_final: 0.7944 (t80) REVERT: AA 4 ILE cc_start: 0.7650 (mt) cc_final: 0.7284 (mm) REVERT: AA 9 GLN cc_start: 0.7683 (OUTLIER) cc_final: 0.6658 (mp10) REVERT: AA 34 GLN cc_start: 0.7202 (OUTLIER) cc_final: 0.6205 (tp40) REVERT: AA 48 PHE cc_start: 0.8052 (OUTLIER) cc_final: 0.7492 (t80) REVERT: AA 108 LEU cc_start: 0.7673 (mt) cc_final: 0.7465 (mp) REVERT: AC 4 ILE cc_start: 0.7587 (mt) cc_final: 0.7242 (mm) REVERT: AC 9 GLN cc_start: 0.7659 (OUTLIER) cc_final: 0.6529 (mp10) REVERT: AC 33 ASN cc_start: 0.7599 (OUTLIER) cc_final: 0.7248 (t0) REVERT: AC 48 PHE cc_start: 0.8142 (OUTLIER) cc_final: 0.7248 (t80) REVERT: AC 101 ASN cc_start: 0.3599 (t0) cc_final: 0.3357 (t0) REVERT: AC 108 LEU cc_start: 0.7358 (mp) cc_final: 0.6825 (mp) REVERT: AE 9 GLN cc_start: 0.7625 (OUTLIER) cc_final: 0.6393 (mp10) REVERT: AE 33 ASN cc_start: 0.7421 (OUTLIER) cc_final: 0.7166 (t0) REVERT: AE 46 ARG cc_start: 0.7428 (ttm170) cc_final: 0.6582 (ptt90) REVERT: AE 48 PHE cc_start: 0.7919 (OUTLIER) cc_final: 0.6955 (t80) REVERT: AE 153 THR cc_start: 0.6449 (m) cc_final: 0.6210 (t) REVERT: AG 4 ILE cc_start: 0.7647 (mt) cc_final: 0.7279 (mm) REVERT: AG 9 GLN cc_start: 0.7673 (OUTLIER) cc_final: 0.6580 (mp10) REVERT: AG 33 ASN cc_start: 0.7526 (OUTLIER) cc_final: 0.7322 (t0) REVERT: AG 34 GLN cc_start: 0.7524 (OUTLIER) cc_final: 0.6614 (tp40) REVERT: AG 46 ARG cc_start: 0.7245 (ttm170) cc_final: 0.6763 (ttt-90) REVERT: AG 48 PHE cc_start: 0.7996 (OUTLIER) cc_final: 0.7086 (t80) REVERT: AG 108 LEU cc_start: 0.7388 (mt) cc_final: 0.7183 (mp) REVERT: AG 151 VAL cc_start: 0.7765 (m) cc_final: 0.7512 (t) REVERT: AG 153 THR cc_start: 0.6476 (m) cc_final: 0.6218 (t) REVERT: AI 6 THR cc_start: 0.6923 (m) cc_final: 0.5863 (m) REVERT: AI 9 GLN cc_start: 0.7684 (OUTLIER) cc_final: 0.6781 (mp10) REVERT: AI 33 ASN cc_start: 0.7552 (OUTLIER) cc_final: 0.7315 (t0) REVERT: AI 46 ARG cc_start: 0.7568 (ttm170) cc_final: 0.6809 (ttt-90) REVERT: AI 48 PHE cc_start: 0.8098 (OUTLIER) cc_final: 0.7453 (t80) REVERT: AI 129 ILE cc_start: 0.8416 (tt) cc_final: 0.8174 (pt) REVERT: AK 9 GLN cc_start: 0.7820 (OUTLIER) cc_final: 0.6861 (mp10) REVERT: AK 23 LEU cc_start: 0.7998 (OUTLIER) cc_final: 0.7728 (tt) REVERT: AK 33 ASN cc_start: 0.7604 (OUTLIER) cc_final: 0.7402 (t0) REVERT: AK 34 GLN cc_start: 0.7550 (OUTLIER) cc_final: 0.6653 (tp40) REVERT: AK 46 ARG cc_start: 0.7517 (ttm170) cc_final: 0.6823 (ttt-90) REVERT: AK 48 PHE cc_start: 0.8048 (OUTLIER) cc_final: 0.7137 (t80) REVERT: AK 108 LEU cc_start: 0.7429 (mp) cc_final: 0.6961 (mp) REVERT: AK 129 ILE cc_start: 0.8212 (tt) cc_final: 0.8009 (pt) REVERT: AM 9 GLN cc_start: 0.7756 (OUTLIER) cc_final: 0.6776 (mp10) REVERT: AM 34 GLN cc_start: 0.7460 (OUTLIER) cc_final: 0.6342 (tp40) REVERT: AM 46 ARG cc_start: 0.7340 (ttm170) cc_final: 0.6918 (ttt-90) REVERT: AM 48 PHE cc_start: 0.8002 (OUTLIER) cc_final: 0.7175 (t80) REVERT: AM 90 ARG cc_start: 0.7523 (mtp-110) cc_final: 0.7255 (mtp-110) REVERT: AM 122 ARG cc_start: 0.8224 (OUTLIER) cc_final: 0.7864 (tpp-160) REVERT: AO 4 ILE cc_start: 0.7508 (mt) cc_final: 0.7169 (mm) REVERT: AO 9 GLN cc_start: 0.7792 (OUTLIER) cc_final: 0.6715 (mp10) REVERT: AO 33 ASN cc_start: 0.7699 (OUTLIER) cc_final: 0.7451 (t0) REVERT: AO 46 ARG cc_start: 0.7584 (ttm170) cc_final: 0.6667 (ptt90) REVERT: AO 48 PHE cc_start: 0.7937 (OUTLIER) cc_final: 0.7442 (t80) REVERT: AO 108 LEU cc_start: 0.7098 (mp) cc_final: 0.6667 (mp) REVERT: AQ 9 GLN cc_start: 0.7859 (OUTLIER) cc_final: 0.6728 (mp10) REVERT: AQ 23 LEU cc_start: 0.7871 (OUTLIER) cc_final: 0.7616 (tt) REVERT: AQ 33 ASN cc_start: 0.7514 (OUTLIER) cc_final: 0.6838 (t0) REVERT: AQ 34 GLN cc_start: 0.7603 (OUTLIER) cc_final: 0.6452 (tp40) REVERT: AQ 46 ARG cc_start: 0.7566 (ttm170) cc_final: 0.6778 (ttt-90) REVERT: AQ 48 PHE cc_start: 0.8111 (OUTLIER) cc_final: 0.7374 (t80) REVERT: AS 9 GLN cc_start: 0.7771 (OUTLIER) cc_final: 0.6574 (mp10) REVERT: AS 34 GLN cc_start: 0.7642 (OUTLIER) cc_final: 0.6793 (tp-100) REVERT: AS 46 ARG cc_start: 0.7502 (ttm170) cc_final: 0.6706 (ttt-90) REVERT: AS 48 PHE cc_start: 0.8050 (OUTLIER) cc_final: 0.7112 (t80) REVERT: AS 108 LEU cc_start: 0.7330 (mp) cc_final: 0.6915 (mp) REVERT: AS 129 ILE cc_start: 0.8304 (tt) cc_final: 0.7752 (pt) REVERT: AU 4 ILE cc_start: 0.7502 (mt) cc_final: 0.7154 (mm) REVERT: AU 6 THR cc_start: 0.6782 (m) cc_final: 0.5761 (m) REVERT: AU 9 GLN cc_start: 0.7644 (OUTLIER) cc_final: 0.6600 (mp10) REVERT: AU 33 ASN cc_start: 0.7571 (OUTLIER) cc_final: 0.6873 (t0) REVERT: AU 34 GLN cc_start: 0.7563 (OUTLIER) cc_final: 0.6859 (tp40) REVERT: AU 46 ARG cc_start: 0.7497 (ttm170) cc_final: 0.6647 (ptt90) REVERT: AU 48 PHE cc_start: 0.7980 (OUTLIER) cc_final: 0.7485 (t80) REVERT: AU 153 THR cc_start: 0.6245 (m) cc_final: 0.5979 (t) REVERT: AW 4 ILE cc_start: 0.7604 (mt) cc_final: 0.7379 (mm) REVERT: AW 9 GLN cc_start: 0.7569 (OUTLIER) cc_final: 0.6355 (mp10) REVERT: AW 34 GLN cc_start: 0.7473 (OUTLIER) cc_final: 0.6101 (tp40) REVERT: AW 43 VAL cc_start: 0.8052 (m) cc_final: 0.7706 (p) REVERT: AW 46 ARG cc_start: 0.7370 (ttm170) cc_final: 0.6805 (ttp-170) REVERT: AW 47 GLN cc_start: 0.8192 (pt0) cc_final: 0.7951 (pt0) REVERT: AW 48 PHE cc_start: 0.7952 (OUTLIER) cc_final: 0.7716 (t80) REVERT: AW 106 GLU cc_start: 0.6656 (tt0) cc_final: 0.6424 (tt0) REVERT: AW 122 ARG cc_start: 0.8184 (OUTLIER) cc_final: 0.7980 (tpp-160) REVERT: AY 9 GLN cc_start: 0.7808 (OUTLIER) cc_final: 0.6823 (mp10) REVERT: AY 33 ASN cc_start: 0.7666 (OUTLIER) cc_final: 0.7198 (t0) REVERT: AY 34 GLN cc_start: 0.7430 (OUTLIER) cc_final: 0.6589 (tp40) REVERT: AY 46 ARG cc_start: 0.7430 (ttm170) cc_final: 0.6847 (ttt-90) REVERT: AY 48 PHE cc_start: 0.7935 (OUTLIER) cc_final: 0.7473 (t80) REVERT: AY 108 LEU cc_start: 0.7453 (mt) cc_final: 0.7113 (mp) REVERT: AY 122 ARG cc_start: 0.8267 (OUTLIER) cc_final: 0.8044 (tpp-160) REVERT: A0 9 GLN cc_start: 0.7702 (OUTLIER) cc_final: 0.6813 (mp10) REVERT: A0 33 ASN cc_start: 0.7483 (OUTLIER) cc_final: 0.7271 (t0) REVERT: A0 34 GLN cc_start: 0.7496 (OUTLIER) cc_final: 0.6709 (tp40) REVERT: A0 46 ARG cc_start: 0.7398 (ttm170) cc_final: 0.6763 (ttt-90) REVERT: A0 48 PHE cc_start: 0.7998 (OUTLIER) cc_final: 0.7113 (t80) REVERT: A0 108 LEU cc_start: 0.7345 (mp) cc_final: 0.6999 (mp) REVERT: A2 4 ILE cc_start: 0.7515 (mt) cc_final: 0.7216 (mm) REVERT: A2 9 GLN cc_start: 0.7731 (OUTLIER) cc_final: 0.6748 (mp10) REVERT: A2 34 GLN cc_start: 0.7507 (OUTLIER) cc_final: 0.6592 (tp40) REVERT: A2 46 ARG cc_start: 0.7380 (ttm170) cc_final: 0.6478 (ptt90) REVERT: A2 48 PHE cc_start: 0.8087 (OUTLIER) cc_final: 0.7792 (t80) REVERT: A4 9 GLN cc_start: 0.7729 (OUTLIER) cc_final: 0.6855 (mp10) REVERT: A4 33 ASN cc_start: 0.7607 (OUTLIER) cc_final: 0.7050 (t0) REVERT: A4 46 ARG cc_start: 0.7281 (ttm170) cc_final: 0.6810 (ttp-170) REVERT: A4 48 PHE cc_start: 0.8011 (OUTLIER) cc_final: 0.7669 (t80) REVERT: A4 108 LEU cc_start: 0.7440 (mt) cc_final: 0.7227 (mp) REVERT: A4 129 ILE cc_start: 0.8312 (tt) cc_final: 0.8056 (pt) REVERT: A4 136 THR cc_start: 0.7408 (t) cc_final: 0.7195 (p) REVERT: A6 9 GLN cc_start: 0.7751 (OUTLIER) cc_final: 0.6854 (mp10) REVERT: A6 34 GLN cc_start: 0.7285 (OUTLIER) cc_final: 0.6252 (tp40) REVERT: A6 46 ARG cc_start: 0.7527 (ttm170) cc_final: 0.6572 (ptt90) REVERT: A6 48 PHE cc_start: 0.8074 (OUTLIER) cc_final: 0.7314 (t80) REVERT: A6 129 ILE cc_start: 0.8330 (tt) cc_final: 0.8116 (pt) REVERT: A8 9 GLN cc_start: 0.7643 (OUTLIER) cc_final: 0.6642 (mp10) REVERT: A8 33 ASN cc_start: 0.8026 (OUTLIER) cc_final: 0.7424 (t0) REVERT: A8 46 ARG cc_start: 0.7607 (ttm170) cc_final: 0.6638 (ttt-90) REVERT: A8 48 PHE cc_start: 0.8029 (OUTLIER) cc_final: 0.7578 (t80) REVERT: A8 108 LEU cc_start: 0.7411 (mt) cc_final: 0.7157 (mp) REVERT: A8 129 ILE cc_start: 0.8295 (tt) cc_final: 0.8080 (pt) outliers start: 670 outliers final: 172 residues processed: 2184 average time/residue: 0.6344 time to fit residues: 2307.5380 Evaluate side-chains 1424 residues out of total 6566 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 357 poor density : 1067 time to evaluate : 5.030 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 GLN Chi-restraints excluded: chain B residue 29 ASN Chi-restraints excluded: chain B residue 33 ASN Chi-restraints excluded: chain B residue 34 GLN Chi-restraints excluded: chain B residue 48 PHE Chi-restraints excluded: chain B residue 60 VAL Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 9 GLN Chi-restraints excluded: chain D residue 24 ILE Chi-restraints excluded: chain D residue 33 ASN Chi-restraints excluded: chain D residue 48 PHE Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 151 VAL Chi-restraints excluded: chain F residue 4 ILE Chi-restraints excluded: chain F residue 9 GLN Chi-restraints excluded: chain F residue 29 ASN Chi-restraints excluded: chain F residue 33 ASN Chi-restraints excluded: chain F residue 48 PHE Chi-restraints excluded: chain F residue 60 VAL Chi-restraints excluded: chain F residue 75 VAL Chi-restraints excluded: chain H residue 4 ILE Chi-restraints excluded: chain H residue 9 GLN Chi-restraints excluded: chain H residue 23 LEU Chi-restraints excluded: chain H residue 29 ASN Chi-restraints excluded: chain H residue 33 ASN Chi-restraints excluded: chain H residue 34 GLN Chi-restraints excluded: chain H residue 48 PHE Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain J residue 9 GLN Chi-restraints excluded: chain J residue 23 LEU Chi-restraints excluded: chain J residue 29 ASN Chi-restraints excluded: chain J residue 33 ASN Chi-restraints excluded: chain J residue 48 PHE Chi-restraints excluded: chain J residue 60 VAL Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain L residue 9 GLN Chi-restraints excluded: chain L residue 29 ASN Chi-restraints excluded: chain L residue 33 ASN Chi-restraints excluded: chain L residue 34 GLN Chi-restraints excluded: chain L residue 48 PHE Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain N residue 9 GLN Chi-restraints excluded: chain N residue 29 ASN Chi-restraints excluded: chain N residue 33 ASN Chi-restraints excluded: chain N residue 34 GLN Chi-restraints excluded: chain N residue 48 PHE Chi-restraints excluded: chain N residue 60 VAL Chi-restraints excluded: chain N residue 75 VAL Chi-restraints excluded: chain N residue 94 ILE Chi-restraints excluded: chain P residue 4 ILE Chi-restraints excluded: chain P residue 9 GLN Chi-restraints excluded: chain P residue 13 LEU Chi-restraints excluded: chain P residue 33 ASN Chi-restraints excluded: chain P residue 34 GLN Chi-restraints excluded: chain P residue 48 PHE Chi-restraints excluded: chain P residue 60 VAL Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain S residue 4 ILE Chi-restraints excluded: chain S residue 9 GLN Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 34 GLN Chi-restraints excluded: chain S residue 48 PHE Chi-restraints excluded: chain S residue 60 VAL Chi-restraints excluded: chain S residue 75 VAL Chi-restraints excluded: chain S residue 103 THR Chi-restraints excluded: chain U residue 9 GLN Chi-restraints excluded: chain U residue 33 ASN Chi-restraints excluded: chain U residue 34 GLN Chi-restraints excluded: chain U residue 48 PHE Chi-restraints excluded: chain U residue 60 VAL Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 152 TRP Chi-restraints excluded: chain W residue 9 GLN Chi-restraints excluded: chain W residue 23 LEU Chi-restraints excluded: chain W residue 33 ASN Chi-restraints excluded: chain W residue 48 PHE Chi-restraints excluded: chain W residue 60 VAL Chi-restraints excluded: chain W residue 75 VAL Chi-restraints excluded: chain Y residue 4 ILE Chi-restraints excluded: chain Y residue 9 GLN Chi-restraints excluded: chain Y residue 23 LEU Chi-restraints excluded: chain Y residue 33 ASN Chi-restraints excluded: chain Y residue 48 PHE Chi-restraints excluded: chain Y residue 60 VAL Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Y residue 152 TRP Chi-restraints excluded: chain 0 residue 9 GLN Chi-restraints excluded: chain 0 residue 13 LEU Chi-restraints excluded: chain 0 residue 29 ASN Chi-restraints excluded: chain 0 residue 33 ASN Chi-restraints excluded: chain 0 residue 48 PHE Chi-restraints excluded: chain 0 residue 60 VAL Chi-restraints excluded: chain 0 residue 75 VAL Chi-restraints excluded: chain 2 residue 4 ILE Chi-restraints excluded: chain 2 residue 9 GLN Chi-restraints excluded: chain 2 residue 34 GLN Chi-restraints excluded: chain 2 residue 48 PHE Chi-restraints excluded: chain 2 residue 60 VAL Chi-restraints excluded: chain 2 residue 75 VAL Chi-restraints excluded: chain 2 residue 151 VAL Chi-restraints excluded: chain 4 residue 9 GLN Chi-restraints excluded: chain 4 residue 33 ASN Chi-restraints excluded: chain 4 residue 34 GLN Chi-restraints excluded: chain 4 residue 48 PHE Chi-restraints excluded: chain 4 residue 60 VAL Chi-restraints excluded: chain 4 residue 151 VAL Chi-restraints excluded: chain 6 residue 4 ILE Chi-restraints excluded: chain 6 residue 9 GLN Chi-restraints excluded: chain 6 residue 23 LEU Chi-restraints excluded: chain 6 residue 33 ASN Chi-restraints excluded: chain 6 residue 48 PHE Chi-restraints excluded: chain 6 residue 60 VAL Chi-restraints excluded: chain 6 residue 75 VAL Chi-restraints excluded: chain 8 residue 9 GLN Chi-restraints excluded: chain 8 residue 33 ASN Chi-restraints excluded: chain 8 residue 34 GLN Chi-restraints excluded: chain 8 residue 48 PHE Chi-restraints excluded: chain 8 residue 60 VAL Chi-restraints excluded: chain 8 residue 75 VAL Chi-restraints excluded: chain 8 residue 151 VAL Chi-restraints excluded: chain 8 residue 152 TRP Chi-restraints excluded: chain a residue 9 GLN Chi-restraints excluded: chain a residue 29 ASN Chi-restraints excluded: chain a residue 33 ASN Chi-restraints excluded: chain a residue 34 GLN Chi-restraints excluded: chain a residue 48 PHE Chi-restraints excluded: chain a residue 60 VAL Chi-restraints excluded: chain a residue 75 VAL Chi-restraints excluded: chain c residue 9 GLN Chi-restraints excluded: chain c residue 33 ASN Chi-restraints excluded: chain c residue 34 GLN Chi-restraints excluded: chain c residue 48 PHE Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 122 ARG Chi-restraints excluded: chain c residue 151 VAL Chi-restraints excluded: chain e residue 4 ILE Chi-restraints excluded: chain e residue 9 GLN Chi-restraints excluded: chain e residue 23 LEU Chi-restraints excluded: chain e residue 29 ASN Chi-restraints excluded: chain e residue 33 ASN Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain e residue 60 VAL Chi-restraints excluded: chain e residue 75 VAL Chi-restraints excluded: chain e residue 151 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 9 GLN Chi-restraints excluded: chain g residue 13 LEU Chi-restraints excluded: chain g residue 29 ASN Chi-restraints excluded: chain g residue 33 ASN Chi-restraints excluded: chain g residue 34 GLN Chi-restraints excluded: chain g residue 48 PHE Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 75 VAL Chi-restraints excluded: chain g residue 103 THR Chi-restraints excluded: chain g residue 151 VAL Chi-restraints excluded: chain i residue 4 ILE Chi-restraints excluded: chain i residue 9 GLN Chi-restraints excluded: chain i residue 13 LEU Chi-restraints excluded: chain i residue 33 ASN Chi-restraints excluded: chain i residue 48 PHE Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 75 VAL Chi-restraints excluded: chain i residue 108 LEU Chi-restraints excluded: chain i residue 140 ASN Chi-restraints excluded: chain k residue 9 GLN Chi-restraints excluded: chain k residue 29 ASN Chi-restraints excluded: chain k residue 33 ASN Chi-restraints excluded: chain k residue 48 PHE Chi-restraints excluded: chain k residue 60 VAL Chi-restraints excluded: chain k residue 75 VAL Chi-restraints excluded: chain k residue 130 VAL Chi-restraints excluded: chain m residue 9 GLN Chi-restraints excluded: chain m residue 33 ASN Chi-restraints excluded: chain m residue 48 PHE Chi-restraints excluded: chain m residue 60 VAL Chi-restraints excluded: chain m residue 75 VAL Chi-restraints excluded: chain A residue 9 GLN Chi-restraints excluded: chain A residue 29 ASN Chi-restraints excluded: chain A residue 33 ASN Chi-restraints excluded: chain A residue 48 PHE Chi-restraints excluded: chain A residue 60 VAL Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain o residue 9 GLN Chi-restraints excluded: chain o residue 33 ASN Chi-restraints excluded: chain o residue 34 GLN Chi-restraints excluded: chain o residue 48 PHE Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 75 VAL Chi-restraints excluded: chain o residue 122 ARG Chi-restraints excluded: chain q residue 9 GLN Chi-restraints excluded: chain q residue 13 LEU Chi-restraints excluded: chain q residue 33 ASN Chi-restraints excluded: chain q residue 48 PHE Chi-restraints excluded: chain q residue 60 VAL Chi-restraints excluded: chain q residue 75 VAL Chi-restraints excluded: chain q residue 107 THR Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 9 GLN Chi-restraints excluded: chain s residue 33 ASN Chi-restraints excluded: chain s residue 34 GLN Chi-restraints excluded: chain s residue 48 PHE Chi-restraints excluded: chain s residue 60 VAL Chi-restraints excluded: chain s residue 75 VAL Chi-restraints excluded: chain s residue 107 THR Chi-restraints excluded: chain s residue 151 VAL Chi-restraints excluded: chain u residue 4 ILE Chi-restraints excluded: chain u residue 9 GLN Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 33 ASN Chi-restraints excluded: chain u residue 48 PHE Chi-restraints excluded: chain u residue 60 VAL Chi-restraints excluded: chain u residue 75 VAL Chi-restraints excluded: chain w residue 9 GLN Chi-restraints excluded: chain w residue 33 ASN Chi-restraints excluded: chain w residue 34 GLN Chi-restraints excluded: chain w residue 48 PHE Chi-restraints excluded: chain w residue 60 VAL Chi-restraints excluded: chain w residue 75 VAL Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain y residue 4 ILE Chi-restraints excluded: chain y residue 9 GLN Chi-restraints excluded: chain y residue 29 ASN Chi-restraints excluded: chain y residue 33 ASN Chi-restraints excluded: chain y residue 34 GLN Chi-restraints excluded: chain y residue 48 PHE Chi-restraints excluded: chain y residue 60 VAL Chi-restraints excluded: chain y residue 75 VAL Chi-restraints excluded: chain AA residue 9 GLN Chi-restraints excluded: chain AA residue 13 LEU Chi-restraints excluded: chain AA residue 29 ASN Chi-restraints excluded: chain AA residue 34 GLN Chi-restraints excluded: chain AA residue 48 PHE Chi-restraints excluded: chain AA residue 60 VAL Chi-restraints excluded: chain AA residue 75 VAL Chi-restraints excluded: chain AA residue 151 VAL Chi-restraints excluded: chain AC residue 9 GLN Chi-restraints excluded: chain AC residue 29 ASN Chi-restraints excluded: chain AC residue 33 ASN Chi-restraints excluded: chain AC residue 48 PHE Chi-restraints excluded: chain AC residue 60 VAL Chi-restraints excluded: chain AC residue 75 VAL Chi-restraints excluded: chain AC residue 151 VAL Chi-restraints excluded: chain AE residue 4 ILE Chi-restraints excluded: chain AE residue 9 GLN Chi-restraints excluded: chain AE residue 13 LEU Chi-restraints excluded: chain AE residue 33 ASN Chi-restraints excluded: chain AE residue 48 PHE Chi-restraints excluded: chain AE residue 60 VAL Chi-restraints excluded: chain AE residue 75 VAL Chi-restraints excluded: chain AE residue 103 THR Chi-restraints excluded: chain AG residue 9 GLN Chi-restraints excluded: chain AG residue 33 ASN Chi-restraints excluded: chain AG residue 34 GLN Chi-restraints excluded: chain AG residue 48 PHE Chi-restraints excluded: chain AG residue 60 VAL Chi-restraints excluded: chain AG residue 75 VAL Chi-restraints excluded: chain AI residue 4 ILE Chi-restraints excluded: chain AI residue 9 GLN Chi-restraints excluded: chain AI residue 33 ASN Chi-restraints excluded: chain AI residue 48 PHE Chi-restraints excluded: chain AI residue 60 VAL Chi-restraints excluded: chain AI residue 75 VAL Chi-restraints excluded: chain AK residue 4 ILE Chi-restraints excluded: chain AK residue 9 GLN Chi-restraints excluded: chain AK residue 13 LEU Chi-restraints excluded: chain AK residue 23 LEU Chi-restraints excluded: chain AK residue 33 ASN Chi-restraints excluded: chain AK residue 34 GLN Chi-restraints excluded: chain AK residue 48 PHE Chi-restraints excluded: chain AK residue 60 VAL Chi-restraints excluded: chain AK residue 75 VAL Chi-restraints excluded: chain AM residue 9 GLN Chi-restraints excluded: chain AM residue 34 GLN Chi-restraints excluded: chain AM residue 48 PHE Chi-restraints excluded: chain AM residue 60 VAL Chi-restraints excluded: chain AM residue 75 VAL Chi-restraints excluded: chain AM residue 103 THR Chi-restraints excluded: chain AM residue 122 ARG Chi-restraints excluded: chain AO residue 9 GLN Chi-restraints excluded: chain AO residue 33 ASN Chi-restraints excluded: chain AO residue 48 PHE Chi-restraints excluded: chain AO residue 60 VAL Chi-restraints excluded: chain AO residue 75 VAL Chi-restraints excluded: chain AQ residue 9 GLN Chi-restraints excluded: chain AQ residue 23 LEU Chi-restraints excluded: chain AQ residue 33 ASN Chi-restraints excluded: chain AQ residue 34 GLN Chi-restraints excluded: chain AQ residue 48 PHE Chi-restraints excluded: chain AQ residue 60 VAL Chi-restraints excluded: chain AQ residue 75 VAL Chi-restraints excluded: chain AS residue 4 ILE Chi-restraints excluded: chain AS residue 9 GLN Chi-restraints excluded: chain AS residue 34 GLN Chi-restraints excluded: chain AS residue 48 PHE Chi-restraints excluded: chain AS residue 60 VAL Chi-restraints excluded: chain AS residue 75 VAL Chi-restraints excluded: chain AS residue 130 VAL Chi-restraints excluded: chain AS residue 151 VAL Chi-restraints excluded: chain AU residue 9 GLN Chi-restraints excluded: chain AU residue 33 ASN Chi-restraints excluded: chain AU residue 34 GLN Chi-restraints excluded: chain AU residue 48 PHE Chi-restraints excluded: chain AU residue 60 VAL Chi-restraints excluded: chain AU residue 75 VAL Chi-restraints excluded: chain AU residue 151 VAL Chi-restraints excluded: chain AW residue 9 GLN Chi-restraints excluded: chain AW residue 34 GLN Chi-restraints excluded: chain AW residue 48 PHE Chi-restraints excluded: chain AW residue 60 VAL Chi-restraints excluded: chain AW residue 75 VAL Chi-restraints excluded: chain AW residue 122 ARG Chi-restraints excluded: chain AY residue 4 ILE Chi-restraints excluded: chain AY residue 9 GLN Chi-restraints excluded: chain AY residue 33 ASN Chi-restraints excluded: chain AY residue 34 GLN Chi-restraints excluded: chain AY residue 48 PHE Chi-restraints excluded: chain AY residue 60 VAL Chi-restraints excluded: chain AY residue 122 ARG Chi-restraints excluded: chain AY residue 140 ASN Chi-restraints excluded: chain A0 residue 4 ILE Chi-restraints excluded: chain A0 residue 9 GLN Chi-restraints excluded: chain A0 residue 13 LEU Chi-restraints excluded: chain A0 residue 33 ASN Chi-restraints excluded: chain A0 residue 34 GLN Chi-restraints excluded: chain A0 residue 48 PHE Chi-restraints excluded: chain A0 residue 60 VAL Chi-restraints excluded: chain A0 residue 75 VAL Chi-restraints excluded: chain A2 residue 9 GLN Chi-restraints excluded: chain A2 residue 34 GLN Chi-restraints excluded: chain A2 residue 48 PHE Chi-restraints excluded: chain A2 residue 60 VAL Chi-restraints excluded: chain A2 residue 75 VAL Chi-restraints excluded: chain A2 residue 151 VAL Chi-restraints excluded: chain A2 residue 152 TRP Chi-restraints excluded: chain A4 residue 4 ILE Chi-restraints excluded: chain A4 residue 9 GLN Chi-restraints excluded: chain A4 residue 33 ASN Chi-restraints excluded: chain A4 residue 48 PHE Chi-restraints excluded: chain A4 residue 60 VAL Chi-restraints excluded: chain A4 residue 75 VAL Chi-restraints excluded: chain A6 residue 9 GLN Chi-restraints excluded: chain A6 residue 34 GLN Chi-restraints excluded: chain A6 residue 48 PHE Chi-restraints excluded: chain A6 residue 60 VAL Chi-restraints excluded: chain A6 residue 75 VAL Chi-restraints excluded: chain A8 residue 9 GLN Chi-restraints excluded: chain A8 residue 33 ASN Chi-restraints excluded: chain A8 residue 48 PHE Chi-restraints excluded: chain A8 residue 60 VAL Chi-restraints excluded: chain A8 residue 75 VAL Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 697 optimal weight: 0.6980 chunk 470 optimal weight: 1.9990 chunk 604 optimal weight: 9.9990 chunk 440 optimal weight: 0.7980 chunk 77 optimal weight: 3.9990 chunk 341 optimal weight: 3.9990 chunk 624 optimal weight: 3.9990 chunk 89 optimal weight: 0.0000 chunk 118 optimal weight: 8.9990 chunk 239 optimal weight: 6.9990 chunk 243 optimal weight: 0.9980 overall best weight: 0.8986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 57 GLN D 57 GLN ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 34 GLN F 47 GLN ** H 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 47 GLN J 57 GLN ** J 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 34 GLN ** N 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 57 GLN ** N 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 47 GLN P 57 GLN ** P 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 34 GLN U 57 GLN ** W 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 57 GLN ** W 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 57 GLN 6 34 GLN ** 6 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 47 GLN a 47 GLN ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 73 ASN ** i 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 47 GLN m 57 GLN A 38 GLN A 57 GLN ** o 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 47 GLN ** q 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** s 57 GLN w 57 GLN AA 33 ASN ** AA 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 57 GLN AC 73 ASN AE 47 GLN AE 57 GLN ** AG 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 73 ASN ** AK 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 33 ASN ** AM 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 47 GLN AM 57 GLN ** AO 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 33 ASN ** AS 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 47 GLN AU 57 GLN ** AW 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 57 GLN ** AY 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 57 GLN ** A0 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 33 ASN A2 47 GLN A2 57 GLN A6 33 ASN ** A6 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A8 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 57 GLN Total number of N/Q/H flips: 44 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3597 r_free = 0.3597 target = 0.128082 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3310 r_free = 0.3310 target = 0.108424 restraints weight = 492958.265| |-----------------------------------------------------------------------------| r_work (start): 0.3295 rms_B_bonded: 5.24 r_work (final): 0.3295 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3295 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3295 r_free = 0.3295 target_work(ls_wunit_k1) = 0.107 | | occupancies: max = 1.00 min = 0.32 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3294 r_free = 0.3294 target_work(ls_wunit_k1) = 0.107 | | occupancies: max = 1.00 min = 0.30 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3294 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7613 moved from start: 0.5500 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 64484 Z= 0.204 Angle : 0.814 9.673 88788 Z= 0.393 Chirality : 0.044 0.307 10535 Planarity : 0.007 0.070 11123 Dihedral : 18.833 155.300 10730 Min Nonbonded Distance : 2.475 Molprobity Statistics. All-atom Clashscore : 16.05 Ramachandran Plot: Outliers : 1.93 % Allowed : 8.90 % Favored : 89.17 % Rotamer: Outliers : 5.85 % Allowed : 21.55 % Favored : 72.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: -3.90 (0.08), residues: 7644 helix: -2.28 (0.06), residues: 4116 sheet: None (None), residues: 0 loop : -2.93 (0.09), residues: 3528 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP J 152 PHE 0.020 0.001 PHEAS 35 TYR 0.013 0.001 TYRAW 70 ARG 0.007 0.001 ARG D 90 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1628 residues out of total 6566 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 341 poor density : 1287 time to evaluate : 5.140 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: B 9 GLN cc_start: 0.7657 (OUTLIER) cc_final: 0.6840 (mp10) REVERT: B 48 PHE cc_start: 0.7974 (OUTLIER) cc_final: 0.7048 (t80) REVERT: B 150 LEU cc_start: 0.7007 (mt) cc_final: 0.6456 (mm) REVERT: D 9 GLN cc_start: 0.7421 (OUTLIER) cc_final: 0.6296 (mp10) REVERT: D 48 PHE cc_start: 0.7824 (OUTLIER) cc_final: 0.7140 (t80) REVERT: D 101 ASN cc_start: 0.3550 (t0) cc_final: 0.3296 (t0) REVERT: D 150 LEU cc_start: 0.6869 (mt) cc_final: 0.6487 (mm) REVERT: F 24 ILE cc_start: 0.8350 (tp) cc_final: 0.8113 (mt) REVERT: F 48 PHE cc_start: 0.7892 (OUTLIER) cc_final: 0.7170 (t80) REVERT: H 9 GLN cc_start: 0.7719 (OUTLIER) cc_final: 0.6903 (mp10) REVERT: H 23 LEU cc_start: 0.7906 (OUTLIER) cc_final: 0.7603 (tt) REVERT: H 48 PHE cc_start: 0.7910 (OUTLIER) cc_final: 0.7282 (t80) REVERT: H 55 SER cc_start: 0.8403 (t) cc_final: 0.8128 (m) REVERT: J 9 GLN cc_start: 0.7810 (OUTLIER) cc_final: 0.6790 (mp10) REVERT: J 34 GLN cc_start: 0.7820 (OUTLIER) cc_final: 0.7522 (mp-120) REVERT: J 48 PHE cc_start: 0.7845 (OUTLIER) cc_final: 0.6820 (t80) REVERT: J 55 SER cc_start: 0.8192 (t) cc_final: 0.7938 (m) REVERT: J 89 THR cc_start: 0.7375 (p) cc_final: 0.7143 (t) REVERT: L 4 ILE cc_start: 0.7568 (mt) cc_final: 0.7274 (mm) REVERT: L 48 PHE cc_start: 0.7835 (OUTLIER) cc_final: 0.7177 (t80) REVERT: L 55 SER cc_start: 0.8353 (t) cc_final: 0.8110 (m) REVERT: N 24 ILE cc_start: 0.8195 (tp) cc_final: 0.7771 (mt) REVERT: N 34 GLN cc_start: 0.7671 (OUTLIER) cc_final: 0.7458 (mp-120) REVERT: N 46 ARG cc_start: 0.7450 (ttm170) cc_final: 0.6968 (mtt180) REVERT: N 48 PHE cc_start: 0.7930 (OUTLIER) cc_final: 0.7336 (t80) REVERT: N 55 SER cc_start: 0.8249 (t) cc_final: 0.8040 (m) REVERT: P 9 GLN cc_start: 0.7573 (OUTLIER) cc_final: 0.6377 (mp10) REVERT: P 24 ILE cc_start: 0.8230 (tp) cc_final: 0.7888 (mt) REVERT: P 29 ASN cc_start: 0.7375 (OUTLIER) cc_final: 0.7050 (t0) REVERT: P 48 PHE cc_start: 0.8036 (OUTLIER) cc_final: 0.7200 (t80) REVERT: P 64 ASP cc_start: 0.5608 (m-30) cc_final: 0.5310 (m-30) REVERT: S 23 LEU cc_start: 0.8114 (OUTLIER) cc_final: 0.7812 (tt) REVERT: S 24 ILE cc_start: 0.8205 (tp) cc_final: 0.7826 (mt) REVERT: S 48 PHE cc_start: 0.7849 (OUTLIER) cc_final: 0.6936 (t80) REVERT: S 50 GLU cc_start: 0.7706 (tp30) cc_final: 0.7330 (tp30) REVERT: U 9 GLN cc_start: 0.7651 (OUTLIER) cc_final: 0.6342 (mp10) REVERT: U 48 PHE cc_start: 0.7918 (OUTLIER) cc_final: 0.7257 (t80) REVERT: W 34 GLN cc_start: 0.7596 (mp10) cc_final: 0.7323 (mp10) REVERT: W 48 PHE cc_start: 0.7879 (OUTLIER) cc_final: 0.7198 (t80) REVERT: W 150 LEU cc_start: 0.6513 (mp) cc_final: 0.6019 (mm) REVERT: Y 9 GLN cc_start: 0.7502 (OUTLIER) cc_final: 0.6420 (mp10) REVERT: Y 23 LEU cc_start: 0.8168 (OUTLIER) cc_final: 0.7772 (tt) REVERT: Y 24 ILE cc_start: 0.8258 (tp) cc_final: 0.7975 (mt) REVERT: Y 34 GLN cc_start: 0.7633 (OUTLIER) cc_final: 0.7389 (mp-120) REVERT: Y 48 PHE cc_start: 0.7897 (OUTLIER) cc_final: 0.7267 (t80) REVERT: Y 101 ASN cc_start: 0.4221 (t0) cc_final: 0.3876 (t0) REVERT: 0 48 PHE cc_start: 0.7878 (OUTLIER) cc_final: 0.7314 (t80) REVERT: 0 150 LEU cc_start: 0.6441 (mp) cc_final: 0.6130 (mm) REVERT: 2 24 ILE cc_start: 0.8232 (tp) cc_final: 0.7921 (mt) REVERT: 2 34 GLN cc_start: 0.7444 (OUTLIER) cc_final: 0.7211 (mp10) REVERT: 2 48 PHE cc_start: 0.7828 (OUTLIER) cc_final: 0.7115 (t80) REVERT: 2 150 LEU cc_start: 0.6529 (mp) cc_final: 0.6238 (mm) REVERT: 4 24 ILE cc_start: 0.8156 (tp) cc_final: 0.7828 (mt) REVERT: 4 48 PHE cc_start: 0.7873 (OUTLIER) cc_final: 0.7290 (t80) REVERT: 4 101 ASN cc_start: 0.3547 (t0) cc_final: 0.3255 (t0) REVERT: 4 150 LEU cc_start: 0.6533 (mp) cc_final: 0.6316 (mm) REVERT: 6 9 GLN cc_start: 0.7750 (OUTLIER) cc_final: 0.6761 (mp10) REVERT: 6 48 PHE cc_start: 0.7778 (OUTLIER) cc_final: 0.7237 (t80) REVERT: 8 4 ILE cc_start: 0.7618 (mt) cc_final: 0.7366 (mm) REVERT: 8 9 GLN cc_start: 0.7740 (OUTLIER) cc_final: 0.6738 (mp10) REVERT: 8 24 ILE cc_start: 0.8326 (tp) cc_final: 0.8099 (mt) REVERT: 8 48 PHE cc_start: 0.7933 (OUTLIER) cc_final: 0.7329 (t80) REVERT: 8 55 SER cc_start: 0.8315 (t) cc_final: 0.8024 (m) REVERT: 8 92 ARG cc_start: 0.7915 (OUTLIER) cc_final: 0.6338 (tpt170) REVERT: 8 101 ASN cc_start: 0.3585 (t0) cc_final: 0.3269 (t0) REVERT: a 9 GLN cc_start: 0.7464 (OUTLIER) cc_final: 0.6467 (mp10) REVERT: a 48 PHE cc_start: 0.7864 (OUTLIER) cc_final: 0.7256 (t80) REVERT: a 50 GLU cc_start: 0.7837 (tp30) cc_final: 0.7602 (tp30) REVERT: a 89 THR cc_start: 0.7422 (p) cc_final: 0.7185 (t) REVERT: a 101 ASN cc_start: 0.3429 (t0) cc_final: 0.3107 (t0) REVERT: c 4 ILE cc_start: 0.7412 (mt) cc_final: 0.7190 (mm) REVERT: c 9 GLN cc_start: 0.7604 (OUTLIER) cc_final: 0.6491 (mp10) REVERT: c 48 PHE cc_start: 0.7953 (OUTLIER) cc_final: 0.7159 (t80) REVERT: c 55 SER cc_start: 0.8234 (t) cc_final: 0.8017 (m) REVERT: c 128 LEU cc_start: 0.8397 (tt) cc_final: 0.8106 (tp) REVERT: e 9 GLN cc_start: 0.7687 (OUTLIER) cc_final: 0.6940 (mp10) REVERT: e 23 LEU cc_start: 0.8289 (OUTLIER) cc_final: 0.7941 (tt) REVERT: e 48 PHE cc_start: 0.7795 (OUTLIER) cc_final: 0.7135 (t80) REVERT: g 9 GLN cc_start: 0.7512 (OUTLIER) cc_final: 0.6858 (mp10) REVERT: g 48 PHE cc_start: 0.7884 (OUTLIER) cc_final: 0.7270 (t80) REVERT: i 48 PHE cc_start: 0.7950 (OUTLIER) cc_final: 0.6759 (t80) REVERT: i 151 VAL cc_start: 0.7704 (m) cc_final: 0.7431 (t) REVERT: k 9 GLN cc_start: 0.7713 (OUTLIER) cc_final: 0.6916 (mp10) REVERT: k 46 ARG cc_start: 0.7607 (ttm170) cc_final: 0.7226 (mtt180) REVERT: k 48 PHE cc_start: 0.7784 (OUTLIER) cc_final: 0.7281 (t80) REVERT: k 55 SER cc_start: 0.8127 (t) cc_final: 0.7883 (m) REVERT: m 9 GLN cc_start: 0.7745 (OUTLIER) cc_final: 0.6605 (mp10) REVERT: m 48 PHE cc_start: 0.7821 (OUTLIER) cc_final: 0.7202 (t80) REVERT: m 55 SER cc_start: 0.8004 (t) cc_final: 0.7740 (m) REVERT: A 4 ILE cc_start: 0.7250 (mt) cc_final: 0.7036 (mm) REVERT: A 34 GLN cc_start: 0.7666 (OUTLIER) cc_final: 0.7334 (mp-120) REVERT: A 45 GLN cc_start: 0.7755 (tm-30) cc_final: 0.7056 (tp40) REVERT: A 48 PHE cc_start: 0.7973 (OUTLIER) cc_final: 0.7248 (t80) REVERT: A 55 SER cc_start: 0.8281 (t) cc_final: 0.7985 (m) REVERT: A 151 VAL cc_start: 0.7349 (m) cc_final: 0.7130 (t) REVERT: A 153 THR cc_start: 0.6357 (m) cc_final: 0.6133 (t) REVERT: o 4 ILE cc_start: 0.7633 (mt) cc_final: 0.7296 (mm) REVERT: o 24 ILE cc_start: 0.8211 (tp) cc_final: 0.7751 (mt) REVERT: o 48 PHE cc_start: 0.7854 (OUTLIER) cc_final: 0.7064 (t80) REVERT: o 55 SER cc_start: 0.8122 (t) cc_final: 0.7919 (m) REVERT: o 101 ASN cc_start: 0.3743 (t0) cc_final: 0.3497 (t0) REVERT: o 150 LEU cc_start: 0.6621 (mp) cc_final: 0.6195 (mm) REVERT: q 6 THR cc_start: 0.6946 (m) cc_final: 0.6066 (m) REVERT: q 9 GLN cc_start: 0.7595 (OUTLIER) cc_final: 0.6829 (mp10) REVERT: q 48 PHE cc_start: 0.8098 (OUTLIER) cc_final: 0.7228 (t80) REVERT: q 55 SER cc_start: 0.8129 (t) cc_final: 0.7877 (m) REVERT: s 23 LEU cc_start: 0.8117 (OUTLIER) cc_final: 0.7876 (tt) REVERT: s 24 ILE cc_start: 0.8334 (tp) cc_final: 0.8105 (mt) REVERT: s 45 GLN cc_start: 0.7640 (tm-30) cc_final: 0.7290 (tp40) REVERT: s 48 PHE cc_start: 0.7940 (OUTLIER) cc_final: 0.7514 (t80) REVERT: s 55 SER cc_start: 0.8300 (t) cc_final: 0.8038 (m) REVERT: s 101 ASN cc_start: 0.3776 (t0) cc_final: 0.3449 (t0) REVERT: s 150 LEU cc_start: 0.6377 (mp) cc_final: 0.6059 (mm) REVERT: u 9 GLN cc_start: 0.7686 (OUTLIER) cc_final: 0.7033 (mp10) REVERT: u 23 LEU cc_start: 0.7983 (OUTLIER) cc_final: 0.7725 (tt) REVERT: u 24 ILE cc_start: 0.8363 (tp) cc_final: 0.8104 (mt) REVERT: u 48 PHE cc_start: 0.7971 (OUTLIER) cc_final: 0.7381 (t80) REVERT: w 50 GLU cc_start: 0.7673 (tp30) cc_final: 0.7294 (tp30) REVERT: w 55 SER cc_start: 0.8308 (t) cc_final: 0.8059 (m) REVERT: w 108 LEU cc_start: 0.7521 (mt) cc_final: 0.7228 (mp) REVERT: w 122 ARG cc_start: 0.8348 (OUTLIER) cc_final: 0.8103 (mmm-85) REVERT: y 6 THR cc_start: 0.6783 (m) cc_final: 0.5340 (m) REVERT: y 9 GLN cc_start: 0.7442 (OUTLIER) cc_final: 0.6179 (mp10) REVERT: y 48 PHE cc_start: 0.7958 (OUTLIER) cc_final: 0.7008 (t80) REVERT: y 55 SER cc_start: 0.8166 (t) cc_final: 0.7885 (m) REVERT: AA 48 PHE cc_start: 0.7955 (OUTLIER) cc_final: 0.7440 (t80) REVERT: AA 101 ASN cc_start: 0.3953 (t0) cc_final: 0.3601 (t0) REVERT: AA 153 THR cc_start: 0.6349 (m) cc_final: 0.6019 (t) REVERT: AC 4 ILE cc_start: 0.7613 (mt) cc_final: 0.7283 (mm) REVERT: AC 9 GLN cc_start: 0.7693 (OUTLIER) cc_final: 0.6458 (mp10) REVERT: AC 34 GLN cc_start: 0.7696 (OUTLIER) cc_final: 0.7365 (mp-120) REVERT: AC 46 ARG cc_start: 0.7471 (ttm-80) cc_final: 0.6832 (mtm-85) REVERT: AC 48 PHE cc_start: 0.8022 (OUTLIER) cc_final: 0.7543 (t80) REVERT: AC 55 SER cc_start: 0.8347 (t) cc_final: 0.8081 (m) REVERT: AC 108 LEU cc_start: 0.7155 (mp) cc_final: 0.6830 (mp) REVERT: AE 46 ARG cc_start: 0.7714 (ttm170) cc_final: 0.6688 (ttt-90) REVERT: AE 48 PHE cc_start: 0.7846 (OUTLIER) cc_final: 0.7315 (t80) REVERT: AE 55 SER cc_start: 0.8154 (t) cc_final: 0.7922 (m) REVERT: AE 92 ARG cc_start: 0.7820 (tpt170) cc_final: 0.4941 (mmt180) REVERT: AE 150 LEU cc_start: 0.6481 (mp) cc_final: 0.6097 (mm) REVERT: AE 153 THR cc_start: 0.6141 (m) cc_final: 0.5934 (t) REVERT: AG 4 ILE cc_start: 0.7202 (mt) cc_final: 0.6969 (mm) REVERT: AG 46 ARG cc_start: 0.7481 (ttm170) cc_final: 0.6524 (ttt-90) REVERT: AG 48 PHE cc_start: 0.7944 (OUTLIER) cc_final: 0.7316 (t80) REVERT: AG 128 LEU cc_start: 0.8421 (tp) cc_final: 0.8159 (tt) REVERT: AG 151 VAL cc_start: 0.7678 (m) cc_final: 0.7420 (t) REVERT: AI 46 ARG cc_start: 0.7674 (ttm170) cc_final: 0.6667 (ttt-90) REVERT: AI 48 PHE cc_start: 0.8061 (OUTLIER) cc_final: 0.7485 (t80) REVERT: AI 55 SER cc_start: 0.8062 (t) cc_final: 0.7851 (m) REVERT: AI 101 ASN cc_start: 0.3801 (t0) cc_final: 0.3513 (t0) REVERT: AK 24 ILE cc_start: 0.8225 (tp) cc_final: 0.7832 (mt) REVERT: AK 46 ARG cc_start: 0.7643 (ttm170) cc_final: 0.6730 (ttt-90) REVERT: AK 48 PHE cc_start: 0.7929 (OUTLIER) cc_final: 0.7475 (t80) REVERT: AK 101 ASN cc_start: 0.3408 (t0) cc_final: 0.3199 (t0) REVERT: AM 6 THR cc_start: 0.7032 (m) cc_final: 0.5404 (m) REVERT: AM 9 GLN cc_start: 0.7283 (OUTLIER) cc_final: 0.5763 (mp10) REVERT: AM 24 ILE cc_start: 0.8185 (tp) cc_final: 0.7784 (mt) REVERT: AM 34 GLN cc_start: 0.7575 (OUTLIER) cc_final: 0.7292 (tp40) REVERT: AM 46 ARG cc_start: 0.7564 (ttm170) cc_final: 0.6851 (ttt-90) REVERT: AM 48 PHE cc_start: 0.7961 (OUTLIER) cc_final: 0.7045 (t80) REVERT: AM 55 SER cc_start: 0.8448 (t) cc_final: 0.8154 (m) REVERT: AO 46 ARG cc_start: 0.7651 (ttm170) cc_final: 0.6504 (ptt90) REVERT: AO 48 PHE cc_start: 0.7864 (OUTLIER) cc_final: 0.7473 (t80) REVERT: AO 101 ASN cc_start: 0.3988 (t0) cc_final: 0.3569 (t0) REVERT: AO 130 VAL cc_start: 0.7971 (OUTLIER) cc_final: 0.7770 (p) REVERT: AO 150 LEU cc_start: 0.6510 (mp) cc_final: 0.6249 (mm) REVERT: AO 151 VAL cc_start: 0.7764 (m) cc_final: 0.7454 (t) REVERT: AQ 9 GLN cc_start: 0.7686 (OUTLIER) cc_final: 0.6945 (mp10) REVERT: AQ 23 LEU cc_start: 0.8171 (OUTLIER) cc_final: 0.7968 (tp) REVERT: AQ 46 ARG cc_start: 0.7651 (ttm170) cc_final: 0.6688 (ttt-90) REVERT: AQ 48 PHE cc_start: 0.8073 (OUTLIER) cc_final: 0.7293 (t80) REVERT: AS 9 GLN cc_start: 0.7743 (OUTLIER) cc_final: 0.6645 (mp10) REVERT: AS 24 ILE cc_start: 0.8172 (tp) cc_final: 0.7967 (mt) REVERT: AS 45 GLN cc_start: 0.7788 (tm-30) cc_final: 0.7354 (tp-100) REVERT: AS 46 ARG cc_start: 0.7558 (ttm170) cc_final: 0.6642 (ttt-90) REVERT: AS 48 PHE cc_start: 0.7936 (OUTLIER) cc_final: 0.7109 (t80) REVERT: AS 50 GLU cc_start: 0.7838 (tp30) cc_final: 0.7518 (tp30) REVERT: AS 55 SER cc_start: 0.8465 (t) cc_final: 0.8219 (m) REVERT: AS 129 ILE cc_start: 0.8198 (tt) cc_final: 0.7905 (pt) REVERT: AS 150 LEU cc_start: 0.7202 (mt) cc_final: 0.6699 (mm) REVERT: AU 6 THR cc_start: 0.6854 (m) cc_final: 0.5698 (m) REVERT: AU 9 GLN cc_start: 0.7396 (OUTLIER) cc_final: 0.6487 (mp10) REVERT: AU 45 GLN cc_start: 0.7776 (tm-30) cc_final: 0.7307 (tm-30) REVERT: AU 46 ARG cc_start: 0.7661 (ttm170) cc_final: 0.6926 (ttp-170) REVERT: AU 48 PHE cc_start: 0.7932 (OUTLIER) cc_final: 0.7449 (t80) REVERT: AU 92 ARG cc_start: 0.7815 (tpt170) cc_final: 0.4764 (mmt180) REVERT: AW 6 THR cc_start: 0.6857 (m) cc_final: 0.5380 (m) REVERT: AW 9 GLN cc_start: 0.7385 (OUTLIER) cc_final: 0.6097 (mp10) REVERT: AW 34 GLN cc_start: 0.7535 (OUTLIER) cc_final: 0.7013 (tp40) REVERT: AW 43 VAL cc_start: 0.8105 (m) cc_final: 0.7880 (p) REVERT: AW 46 ARG cc_start: 0.7583 (ttm170) cc_final: 0.6479 (ptt90) REVERT: AW 47 GLN cc_start: 0.8269 (pt0) cc_final: 0.8041 (pt0) REVERT: AW 48 PHE cc_start: 0.7921 (OUTLIER) cc_final: 0.7509 (t80) REVERT: AW 55 SER cc_start: 0.8238 (t) cc_final: 0.7927 (m) REVERT: AW 106 GLU cc_start: 0.6924 (tt0) cc_final: 0.6703 (tt0) REVERT: AY 46 ARG cc_start: 0.7583 (ttm170) cc_final: 0.6782 (ttt-90) REVERT: AY 48 PHE cc_start: 0.7786 (OUTLIER) cc_final: 0.7110 (t80) REVERT: AY 50 GLU cc_start: 0.7689 (tp30) cc_final: 0.7207 (tp30) REVERT: AY 55 SER cc_start: 0.8171 (t) cc_final: 0.7901 (m) REVERT: AY 122 ARG cc_start: 0.8311 (OUTLIER) cc_final: 0.7962 (mmm-85) REVERT: AY 150 LEU cc_start: 0.6441 (mp) cc_final: 0.6139 (mm) REVERT: A0 9 GLN cc_start: 0.7570 (OUTLIER) cc_final: 0.6865 (mp10) REVERT: A0 45 GLN cc_start: 0.7884 (tm-30) cc_final: 0.7201 (tp40) REVERT: A0 46 ARG cc_start: 0.7553 (ttm170) cc_final: 0.6628 (ttt-90) REVERT: A0 48 PHE cc_start: 0.7824 (OUTLIER) cc_final: 0.7075 (t80) REVERT: A0 55 SER cc_start: 0.7960 (t) cc_final: 0.7681 (m) REVERT: A0 90 ARG cc_start: 0.7438 (mtp-110) cc_final: 0.7153 (mtp85) REVERT: A0 108 LEU cc_start: 0.7142 (mp) cc_final: 0.6883 (mp) REVERT: A2 9 GLN cc_start: 0.7247 (OUTLIER) cc_final: 0.6045 (mp10) REVERT: A2 33 ASN cc_start: 0.7707 (OUTLIER) cc_final: 0.7477 (t0) REVERT: A2 46 ARG cc_start: 0.7446 (ttm170) cc_final: 0.6720 (ttp80) REVERT: A2 48 PHE cc_start: 0.7974 (OUTLIER) cc_final: 0.7714 (t80) REVERT: A2 55 SER cc_start: 0.8201 (t) cc_final: 0.7900 (m) REVERT: A4 46 ARG cc_start: 0.7478 (ttm170) cc_final: 0.6653 (ttt-90) REVERT: A4 48 PHE cc_start: 0.7865 (OUTLIER) cc_final: 0.7423 (t80) REVERT: A4 50 GLU cc_start: 0.7951 (tp30) cc_final: 0.7672 (tp30) REVERT: A4 150 LEU cc_start: 0.6434 (mp) cc_final: 0.6194 (mm) REVERT: A6 9 GLN cc_start: 0.7616 (OUTLIER) cc_final: 0.6632 (mp10) REVERT: A6 24 ILE cc_start: 0.8221 (tp) cc_final: 0.8018 (mt) REVERT: A6 34 GLN cc_start: 0.7454 (OUTLIER) cc_final: 0.6829 (tp40) REVERT: A6 46 ARG cc_start: 0.7573 (ttm170) cc_final: 0.6613 (ttt-90) REVERT: A6 48 PHE cc_start: 0.7992 (OUTLIER) cc_final: 0.7081 (t80) REVERT: A6 55 SER cc_start: 0.8254 (t) cc_final: 0.8028 (m) REVERT: A8 9 GLN cc_start: 0.7673 (OUTLIER) cc_final: 0.6661 (mp10) REVERT: A8 45 GLN cc_start: 0.7844 (tm-30) cc_final: 0.7163 (tt0) REVERT: A8 46 ARG cc_start: 0.7671 (ttm170) cc_final: 0.6619 (ttt-90) REVERT: A8 48 PHE cc_start: 0.7957 (OUTLIER) cc_final: 0.7414 (t80) REVERT: A8 101 ASN cc_start: 0.3554 (t0) cc_final: 0.3258 (t0) REVERT: A8 108 LEU cc_start: 0.7585 (mt) cc_final: 0.7331 (mp) REVERT: A8 129 ILE cc_start: 0.8261 (tt) cc_final: 0.8039 (pt) outliers start: 341 outliers final: 153 residues processed: 1597 average time/residue: 0.5872 time to fit residues: 1588.8487 Evaluate side-chains 1139 residues out of total 6566 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 251 poor density : 888 time to evaluate : 5.111 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 GLN Chi-restraints excluded: chain B residue 29 ASN Chi-restraints excluded: chain B residue 48 PHE Chi-restraints excluded: chain B residue 60 VAL Chi-restraints excluded: chain B residue 69 VAL Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain D residue 9 GLN Chi-restraints excluded: chain D residue 29 ASN Chi-restraints excluded: chain D residue 48 PHE Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain F residue 29 ASN Chi-restraints excluded: chain F residue 48 PHE Chi-restraints excluded: chain F residue 60 VAL Chi-restraints excluded: chain F residue 69 VAL Chi-restraints excluded: chain F residue 75 VAL Chi-restraints excluded: chain H residue 4 ILE Chi-restraints excluded: chain H residue 9 GLN Chi-restraints excluded: chain H residue 23 LEU Chi-restraints excluded: chain H residue 29 ASN Chi-restraints excluded: chain H residue 48 PHE Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 130 VAL Chi-restraints excluded: chain J residue 9 GLN Chi-restraints excluded: chain J residue 29 ASN Chi-restraints excluded: chain J residue 34 GLN Chi-restraints excluded: chain J residue 48 PHE Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain L residue 29 ASN Chi-restraints excluded: chain L residue 48 PHE Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 64 ASP Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain N residue 29 ASN Chi-restraints excluded: chain N residue 34 GLN Chi-restraints excluded: chain N residue 48 PHE Chi-restraints excluded: chain N residue 75 VAL Chi-restraints excluded: chain N residue 93 ILE Chi-restraints excluded: chain P residue 9 GLN Chi-restraints excluded: chain P residue 13 LEU Chi-restraints excluded: chain P residue 29 ASN Chi-restraints excluded: chain P residue 48 PHE Chi-restraints excluded: chain P residue 69 VAL Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain S residue 9 GLN Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 48 PHE Chi-restraints excluded: chain S residue 69 VAL Chi-restraints excluded: chain S residue 75 VAL Chi-restraints excluded: chain U residue 9 GLN Chi-restraints excluded: chain U residue 48 PHE Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain W residue 48 PHE Chi-restraints excluded: chain W residue 60 VAL Chi-restraints excluded: chain W residue 69 VAL Chi-restraints excluded: chain W residue 75 VAL Chi-restraints excluded: chain W residue 140 ASN Chi-restraints excluded: chain Y residue 9 GLN Chi-restraints excluded: chain Y residue 23 LEU Chi-restraints excluded: chain Y residue 34 GLN Chi-restraints excluded: chain Y residue 48 PHE Chi-restraints excluded: chain Y residue 140 ASN Chi-restraints excluded: chain 0 residue 29 ASN Chi-restraints excluded: chain 0 residue 34 GLN Chi-restraints excluded: chain 0 residue 48 PHE Chi-restraints excluded: chain 0 residue 69 VAL Chi-restraints excluded: chain 0 residue 75 VAL Chi-restraints excluded: chain 2 residue 34 GLN Chi-restraints excluded: chain 2 residue 48 PHE Chi-restraints excluded: chain 2 residue 75 VAL Chi-restraints excluded: chain 4 residue 48 PHE Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 6 residue 4 ILE Chi-restraints excluded: chain 6 residue 9 GLN Chi-restraints excluded: chain 6 residue 48 PHE Chi-restraints excluded: chain 6 residue 60 VAL Chi-restraints excluded: chain 6 residue 75 VAL Chi-restraints excluded: chain 6 residue 140 ASN Chi-restraints excluded: chain 8 residue 9 GLN Chi-restraints excluded: chain 8 residue 48 PHE Chi-restraints excluded: chain 8 residue 60 VAL Chi-restraints excluded: chain 8 residue 75 VAL Chi-restraints excluded: chain 8 residue 92 ARG Chi-restraints excluded: chain a residue 9 GLN Chi-restraints excluded: chain a residue 29 ASN Chi-restraints excluded: chain a residue 48 PHE Chi-restraints excluded: chain a residue 60 VAL Chi-restraints excluded: chain a residue 69 VAL Chi-restraints excluded: chain a residue 75 VAL Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain c residue 9 GLN Chi-restraints excluded: chain c residue 29 ASN Chi-restraints excluded: chain c residue 48 PHE Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 153 THR Chi-restraints excluded: chain e residue 4 ILE Chi-restraints excluded: chain e residue 6 THR Chi-restraints excluded: chain e residue 9 GLN Chi-restraints excluded: chain e residue 23 LEU Chi-restraints excluded: chain e residue 29 ASN Chi-restraints excluded: chain e residue 48 PHE Chi-restraints excluded: chain e residue 75 VAL Chi-restraints excluded: chain g residue 4 ILE Chi-restraints excluded: chain g residue 9 GLN Chi-restraints excluded: chain g residue 13 LEU Chi-restraints excluded: chain g residue 29 ASN Chi-restraints excluded: chain g residue 48 PHE Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 75 VAL Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain i residue 48 PHE Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 75 VAL Chi-restraints excluded: chain i residue 93 ILE Chi-restraints excluded: chain k residue 9 GLN Chi-restraints excluded: chain k residue 29 ASN Chi-restraints excluded: chain k residue 34 GLN Chi-restraints excluded: chain k residue 48 PHE Chi-restraints excluded: chain k residue 75 VAL Chi-restraints excluded: chain k residue 130 VAL Chi-restraints excluded: chain m residue 9 GLN Chi-restraints excluded: chain m residue 48 PHE Chi-restraints excluded: chain m residue 60 VAL Chi-restraints excluded: chain m residue 75 VAL Chi-restraints excluded: chain m residue 130 VAL Chi-restraints excluded: chain A residue 29 ASN Chi-restraints excluded: chain A residue 34 GLN Chi-restraints excluded: chain A residue 48 PHE Chi-restraints excluded: chain A residue 60 VAL Chi-restraints excluded: chain A residue 69 VAL Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 103 THR Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain o residue 48 PHE Chi-restraints excluded: chain o residue 75 VAL Chi-restraints excluded: chain q residue 9 GLN Chi-restraints excluded: chain q residue 13 LEU Chi-restraints excluded: chain q residue 48 PHE Chi-restraints excluded: chain q residue 60 VAL Chi-restraints excluded: chain q residue 69 VAL Chi-restraints excluded: chain q residue 75 VAL Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 48 PHE Chi-restraints excluded: chain s residue 69 VAL Chi-restraints excluded: chain u residue 4 ILE Chi-restraints excluded: chain u residue 9 GLN Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 23 LEU Chi-restraints excluded: chain u residue 48 PHE Chi-restraints excluded: chain u residue 60 VAL Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 75 VAL Chi-restraints excluded: chain w residue 48 PHE Chi-restraints excluded: chain w residue 75 VAL Chi-restraints excluded: chain w residue 107 THR Chi-restraints excluded: chain w residue 122 ARG Chi-restraints excluded: chain y residue 4 ILE Chi-restraints excluded: chain y residue 9 GLN Chi-restraints excluded: chain y residue 29 ASN Chi-restraints excluded: chain y residue 48 PHE Chi-restraints excluded: chain y residue 69 VAL Chi-restraints excluded: chain y residue 75 VAL Chi-restraints excluded: chain y residue 107 THR Chi-restraints excluded: chain AA residue 29 ASN Chi-restraints excluded: chain AA residue 48 PHE Chi-restraints excluded: chain AA residue 60 VAL Chi-restraints excluded: chain AA residue 75 VAL Chi-restraints excluded: chain AC residue 9 GLN Chi-restraints excluded: chain AC residue 29 ASN Chi-restraints excluded: chain AC residue 34 GLN Chi-restraints excluded: chain AC residue 48 PHE Chi-restraints excluded: chain AC residue 60 VAL Chi-restraints excluded: chain AC residue 75 VAL Chi-restraints excluded: chain AE residue 48 PHE Chi-restraints excluded: chain AE residue 69 VAL Chi-restraints excluded: chain AE residue 75 VAL Chi-restraints excluded: chain AG residue 48 PHE Chi-restraints excluded: chain AG residue 60 VAL Chi-restraints excluded: chain AG residue 75 VAL Chi-restraints excluded: chain AI residue 34 GLN Chi-restraints excluded: chain AI residue 48 PHE Chi-restraints excluded: chain AI residue 75 VAL Chi-restraints excluded: chain AI residue 103 THR Chi-restraints excluded: chain AK residue 13 LEU Chi-restraints excluded: chain AK residue 48 PHE Chi-restraints excluded: chain AK residue 60 VAL Chi-restraints excluded: chain AK residue 75 VAL Chi-restraints excluded: chain AM residue 9 GLN Chi-restraints excluded: chain AM residue 34 GLN Chi-restraints excluded: chain AM residue 48 PHE Chi-restraints excluded: chain AM residue 60 VAL Chi-restraints excluded: chain AM residue 103 THR Chi-restraints excluded: chain AO residue 48 PHE Chi-restraints excluded: chain AO residue 75 VAL Chi-restraints excluded: chain AO residue 130 VAL Chi-restraints excluded: chain AQ residue 9 GLN Chi-restraints excluded: chain AQ residue 23 LEU Chi-restraints excluded: chain AQ residue 48 PHE Chi-restraints excluded: chain AQ residue 60 VAL Chi-restraints excluded: chain AQ residue 75 VAL Chi-restraints excluded: chain AQ residue 103 THR Chi-restraints excluded: chain AS residue 9 GLN Chi-restraints excluded: chain AS residue 48 PHE Chi-restraints excluded: chain AS residue 75 VAL Chi-restraints excluded: chain AS residue 130 VAL Chi-restraints excluded: chain AU residue 9 GLN Chi-restraints excluded: chain AU residue 13 LEU Chi-restraints excluded: chain AU residue 29 ASN Chi-restraints excluded: chain AU residue 48 PHE Chi-restraints excluded: chain AU residue 60 VAL Chi-restraints excluded: chain AU residue 75 VAL Chi-restraints excluded: chain AW residue 9 GLN Chi-restraints excluded: chain AW residue 34 GLN Chi-restraints excluded: chain AW residue 48 PHE Chi-restraints excluded: chain AW residue 60 VAL Chi-restraints excluded: chain AW residue 75 VAL Chi-restraints excluded: chain AY residue 48 PHE Chi-restraints excluded: chain AY residue 75 VAL Chi-restraints excluded: chain AY residue 122 ARG Chi-restraints excluded: chain AY residue 151 VAL Chi-restraints excluded: chain A0 residue 9 GLN Chi-restraints excluded: chain A0 residue 13 LEU Chi-restraints excluded: chain A0 residue 48 PHE Chi-restraints excluded: chain A0 residue 60 VAL Chi-restraints excluded: chain A0 residue 75 VAL Chi-restraints excluded: chain A0 residue 130 VAL Chi-restraints excluded: chain A2 residue 9 GLN Chi-restraints excluded: chain A2 residue 33 ASN Chi-restraints excluded: chain A2 residue 34 GLN Chi-restraints excluded: chain A2 residue 48 PHE Chi-restraints excluded: chain A2 residue 60 VAL Chi-restraints excluded: chain A2 residue 75 VAL Chi-restraints excluded: chain A4 residue 48 PHE Chi-restraints excluded: chain A4 residue 75 VAL Chi-restraints excluded: chain A4 residue 130 VAL Chi-restraints excluded: chain A6 residue 9 GLN Chi-restraints excluded: chain A6 residue 33 ASN Chi-restraints excluded: chain A6 residue 34 GLN Chi-restraints excluded: chain A6 residue 48 PHE Chi-restraints excluded: chain A6 residue 75 VAL Chi-restraints excluded: chain A8 residue 9 GLN Chi-restraints excluded: chain A8 residue 48 PHE Chi-restraints excluded: chain A8 residue 60 VAL Chi-restraints excluded: chain A8 residue 69 VAL Chi-restraints excluded: chain A8 residue 75 VAL Chi-restraints excluded: chain A8 residue 130 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 89 optimal weight: 8.9990 chunk 165 optimal weight: 10.0000 chunk 147 optimal weight: 0.0170 chunk 367 optimal weight: 0.6980 chunk 341 optimal weight: 0.7980 chunk 305 optimal weight: 8.9990 chunk 270 optimal weight: 10.0000 chunk 666 optimal weight: 9.9990 chunk 88 optimal weight: 5.9990 chunk 129 optimal weight: 9.9990 chunk 345 optimal weight: 0.0030 overall best weight: 1.5030 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 57 GLN D 33 ASN D 57 GLN ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 33 ASN ** H 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 33 ASN ** J 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 57 GLN ** L 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 33 ASN N 57 GLN ** N 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 33 ASN ** P 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 33 ASN S 47 GLN U 33 ASN U 47 GLN U 57 GLN W 33 ASN W 57 GLN ** W 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 33 ASN 0 33 ASN ** 0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 4 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 6 33 ASN ** 6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 33 ASN ** 8 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 33 ASN ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 57 GLN e 33 ASN ** e 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 33 ASN ** k 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 47 GLN ** k 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 33 ASN m 34 GLN ** m 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 33 ASN A 57 GLN o 33 ASN ** o 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 33 ASN ** q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 57 GLN u 33 ASN ** u 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 33 ASN ** AA 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 33 ASN ** AC 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 33 ASN AE 57 GLN ** AG 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AG 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 38 GLN ** AO 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 33 ASN ** AS 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AS 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 57 GLN ** AW 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 38 GLN ** AW 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 57 GLN ** AY 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 57 GLN ** A0 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 33 ASN ** A2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 57 GLN ** A4 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 57 GLN ** A4 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 57 GLN ** A6 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A8 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 57 GLN Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3583 r_free = 0.3583 target = 0.127189 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3295 r_free = 0.3295 target = 0.107339 restraints weight = 522932.276| |-----------------------------------------------------------------------------| r_work (start): 0.3281 rms_B_bonded: 5.39 r_work (final): 0.3281 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3282 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3282 r_free = 0.3282 target_work(ls_wunit_k1) = 0.106 | | occupancies: max = 1.00 min = 0.30 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3282 r_free = 0.3282 target_work(ls_wunit_k1) = 0.106 | | occupancies: max = 1.00 min = 0.32 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3282 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7637 moved from start: 0.5961 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 64484 Z= 0.211 Angle : 0.773 13.100 88788 Z= 0.374 Chirality : 0.044 0.222 10535 Planarity : 0.007 0.091 11123 Dihedral : 18.116 157.645 10641 Min Nonbonded Distance : 2.447 Molprobity Statistics. All-atom Clashscore : 14.56 Ramachandran Plot: Outliers : 1.32 % Allowed : 8.84 % Favored : 89.84 % Rotamer: Outliers : 6.17 % Allowed : 22.09 % Favored : 71.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: -3.65 (0.08), residues: 7644 helix: -1.91 (0.07), residues: 4116 sheet: None (None), residues: 0 loop : -3.06 (0.09), residues: 3528 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP J 152 PHE 0.009 0.001 PHE w 10 TYR 0.008 0.001 TYR W 70 ARG 0.006 0.001 ARGAK 90 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1397 residues out of total 6566 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 362 poor density : 1035 time to evaluate : 5.368 Fit side-chains revert: symmetry clash REVERT: B 9 GLN cc_start: 0.7762 (OUTLIER) cc_final: 0.6859 (mp10) REVERT: B 45 GLN cc_start: 0.7711 (tm-30) cc_final: 0.6851 (tm-30) REVERT: B 50 GLU cc_start: 0.7977 (tp30) cc_final: 0.7639 (tp30) REVERT: B 150 LEU cc_start: 0.6936 (mt) cc_final: 0.6394 (mm) REVERT: D 9 GLN cc_start: 0.7472 (OUTLIER) cc_final: 0.6161 (mp10) REVERT: D 24 ILE cc_start: 0.8058 (tp) cc_final: 0.7730 (mt) REVERT: D 33 ASN cc_start: 0.7562 (OUTLIER) cc_final: 0.7182 (t0) REVERT: D 48 PHE cc_start: 0.7915 (OUTLIER) cc_final: 0.7334 (t80) REVERT: D 151 VAL cc_start: 0.7763 (t) cc_final: 0.7550 (t) REVERT: F 24 ILE cc_start: 0.8303 (tp) cc_final: 0.8062 (mt) REVERT: F 50 GLU cc_start: 0.7756 (tp30) cc_final: 0.7480 (tp30) REVERT: H 9 GLN cc_start: 0.7829 (OUTLIER) cc_final: 0.7057 (mp10) REVERT: H 23 LEU cc_start: 0.8137 (OUTLIER) cc_final: 0.7852 (tt) REVERT: H 24 ILE cc_start: 0.8177 (tp) cc_final: 0.7812 (mt) REVERT: H 55 SER cc_start: 0.8352 (t) cc_final: 0.8036 (m) REVERT: J 33 ASN cc_start: 0.7783 (OUTLIER) cc_final: 0.7260 (t0) REVERT: J 34 GLN cc_start: 0.7794 (OUTLIER) cc_final: 0.6771 (tp-100) REVERT: J 55 SER cc_start: 0.8085 (t) cc_final: 0.7762 (m) REVERT: L 4 ILE cc_start: 0.7588 (mt) cc_final: 0.7290 (mm) REVERT: L 55 SER cc_start: 0.8300 (t) cc_final: 0.7999 (m) REVERT: N 24 ILE cc_start: 0.8259 (tp) cc_final: 0.7885 (mt) REVERT: N 55 SER cc_start: 0.8205 (t) cc_final: 0.7864 (m) REVERT: N 101 ASN cc_start: 0.3777 (t0) cc_final: 0.3558 (t0) REVERT: P 24 ILE cc_start: 0.8216 (tp) cc_final: 0.8008 (mt) REVERT: P 33 ASN cc_start: 0.7842 (OUTLIER) cc_final: 0.7285 (t0) REVERT: P 150 LEU cc_start: 0.5894 (mp) cc_final: 0.5614 (mm) REVERT: S 9 GLN cc_start: 0.7703 (OUTLIER) cc_final: 0.6428 (mp10) REVERT: S 24 ILE cc_start: 0.8240 (tp) cc_final: 0.7999 (mt) REVERT: S 33 ASN cc_start: 0.7548 (OUTLIER) cc_final: 0.7310 (t0) REVERT: S 45 GLN cc_start: 0.7782 (tm-30) cc_final: 0.7258 (tp40) REVERT: S 50 GLU cc_start: 0.7765 (tp30) cc_final: 0.7321 (tp30) REVERT: U 33 ASN cc_start: 0.7603 (OUTLIER) cc_final: 0.7202 (t0) REVERT: W 64 ASP cc_start: 0.5942 (OUTLIER) cc_final: 0.5708 (t70) REVERT: W 150 LEU cc_start: 0.6523 (mp) cc_final: 0.6162 (mm) REVERT: W 151 VAL cc_start: 0.7592 (m) cc_final: 0.7246 (t) REVERT: Y 33 ASN cc_start: 0.7532 (OUTLIER) cc_final: 0.7304 (t0) REVERT: Y 89 THR cc_start: 0.7425 (p) cc_final: 0.7210 (t) REVERT: Y 90 ARG cc_start: 0.7297 (mtp-110) cc_final: 0.7022 (mtp180) REVERT: 0 31 LEU cc_start: 0.8000 (OUTLIER) cc_final: 0.7797 (tt) REVERT: 0 33 ASN cc_start: 0.7928 (OUTLIER) cc_final: 0.7467 (t0) REVERT: 0 34 GLN cc_start: 0.7836 (OUTLIER) cc_final: 0.7016 (tp-100) REVERT: 2 24 ILE cc_start: 0.8146 (tp) cc_final: 0.7874 (mt) REVERT: 2 34 GLN cc_start: 0.7555 (OUTLIER) cc_final: 0.7308 (mp10) REVERT: 2 55 SER cc_start: 0.8128 (t) cc_final: 0.7834 (m) REVERT: 2 150 LEU cc_start: 0.6329 (mp) cc_final: 0.6077 (mm) REVERT: 4 24 ILE cc_start: 0.8189 (tp) cc_final: 0.7975 (mt) REVERT: 4 150 LEU cc_start: 0.6693 (mp) cc_final: 0.6487 (mm) REVERT: 6 33 ASN cc_start: 0.7983 (OUTLIER) cc_final: 0.7602 (t0) REVERT: 6 45 GLN cc_start: 0.7588 (tm-30) cc_final: 0.6900 (tp40) REVERT: 6 50 GLU cc_start: 0.7777 (tp30) cc_final: 0.7568 (tp30) REVERT: 6 150 LEU cc_start: 0.6204 (mp) cc_final: 0.5887 (mm) REVERT: 6 151 VAL cc_start: 0.7705 (m) cc_final: 0.7342 (t) REVERT: 8 24 ILE cc_start: 0.8281 (tp) cc_final: 0.8058 (mt) REVERT: 8 33 ASN cc_start: 0.7609 (OUTLIER) cc_final: 0.7193 (t0) REVERT: 8 55 SER cc_start: 0.8318 (t) cc_final: 0.8009 (m) REVERT: 8 92 ARG cc_start: 0.7866 (OUTLIER) cc_final: 0.6382 (tpt170) REVERT: a 24 ILE cc_start: 0.8245 (tp) cc_final: 0.7905 (mt) REVERT: a 33 ASN cc_start: 0.7772 (OUTLIER) cc_final: 0.7313 (t0) REVERT: a 48 PHE cc_start: 0.7914 (OUTLIER) cc_final: 0.7332 (t80) REVERT: a 50 GLU cc_start: 0.8034 (tp30) cc_final: 0.7758 (tp30) REVERT: a 90 ARG cc_start: 0.7376 (mtp85) cc_final: 0.7073 (mtp85) REVERT: c 4 ILE cc_start: 0.7411 (mt) cc_final: 0.7119 (mm) REVERT: c 45 GLN cc_start: 0.7775 (tm-30) cc_final: 0.7483 (tp40) REVERT: c 48 PHE cc_start: 0.7793 (OUTLIER) cc_final: 0.7031 (t80) REVERT: c 55 SER cc_start: 0.8236 (t) cc_final: 0.7963 (m) REVERT: c 150 LEU cc_start: 0.6633 (mp) cc_final: 0.6414 (mm) REVERT: e 33 ASN cc_start: 0.7694 (OUTLIER) cc_final: 0.7021 (t0) REVERT: e 45 GLN cc_start: 0.7527 (tm-30) cc_final: 0.7276 (tp-100) REVERT: e 150 LEU cc_start: 0.6716 (mp) cc_final: 0.6434 (mm) REVERT: g 24 ILE cc_start: 0.8394 (tp) cc_final: 0.8078 (mt) REVERT: i 24 ILE cc_start: 0.8275 (tp) cc_final: 0.8006 (mt) REVERT: i 34 GLN cc_start: 0.7747 (OUTLIER) cc_final: 0.7481 (mp-120) REVERT: i 50 GLU cc_start: 0.8200 (tp30) cc_final: 0.7903 (tp30) REVERT: k 33 ASN cc_start: 0.7770 (OUTLIER) cc_final: 0.7289 (t0) REVERT: k 55 SER cc_start: 0.8160 (t) cc_final: 0.7832 (m) REVERT: k 150 LEU cc_start: 0.6347 (mp) cc_final: 0.5991 (mm) REVERT: m 33 ASN cc_start: 0.7742 (OUTLIER) cc_final: 0.7474 (t0) REVERT: m 34 GLN cc_start: 0.7481 (OUTLIER) cc_final: 0.7014 (tp-100) REVERT: m 150 LEU cc_start: 0.6342 (mp) cc_final: 0.5937 (mm) REVERT: A 33 ASN cc_start: 0.7525 (OUTLIER) cc_final: 0.7012 (t0) REVERT: A 34 GLN cc_start: 0.7681 (OUTLIER) cc_final: 0.6996 (tp-100) REVERT: A 45 GLN cc_start: 0.7525 (tm-30) cc_final: 0.7088 (tp40) REVERT: A 151 VAL cc_start: 0.7416 (m) cc_final: 0.7150 (t) REVERT: A 153 THR cc_start: 0.6359 (m) cc_final: 0.6137 (t) REVERT: o 4 ILE cc_start: 0.7645 (mt) cc_final: 0.7358 (mm) REVERT: o 24 ILE cc_start: 0.8299 (tp) cc_final: 0.7966 (mt) REVERT: o 33 ASN cc_start: 0.7719 (OUTLIER) cc_final: 0.7325 (t0) REVERT: o 55 SER cc_start: 0.8039 (t) cc_final: 0.7798 (m) REVERT: o 90 ARG cc_start: 0.7480 (mtp-110) cc_final: 0.7159 (mtp85) REVERT: o 150 LEU cc_start: 0.6612 (mp) cc_final: 0.6098 (mm) REVERT: q 33 ASN cc_start: 0.7764 (OUTLIER) cc_final: 0.7241 (t0) REVERT: q 48 PHE cc_start: 0.8013 (OUTLIER) cc_final: 0.7212 (t80) REVERT: q 55 SER cc_start: 0.8204 (t) cc_final: 0.7883 (m) REVERT: q 151 VAL cc_start: 0.7612 (m) cc_final: 0.7378 (t) REVERT: s 55 SER cc_start: 0.8310 (t) cc_final: 0.7972 (m) REVERT: s 101 ASN cc_start: 0.4122 (t0) cc_final: 0.3664 (t0) REVERT: s 150 LEU cc_start: 0.6776 (mp) cc_final: 0.6486 (mm) REVERT: u 24 ILE cc_start: 0.8289 (tp) cc_final: 0.8088 (mt) REVERT: u 33 ASN cc_start: 0.7805 (OUTLIER) cc_final: 0.6920 (t0) REVERT: u 50 GLU cc_start: 0.7807 (tp30) cc_final: 0.7588 (tp30) REVERT: w 50 GLU cc_start: 0.7879 (tp30) cc_final: 0.7435 (tp30) REVERT: w 55 SER cc_start: 0.8258 (t) cc_final: 0.7978 (m) REVERT: y 24 ILE cc_start: 0.8196 (tp) cc_final: 0.7796 (mt) REVERT: y 33 ASN cc_start: 0.7831 (OUTLIER) cc_final: 0.7473 (t0) REVERT: y 55 SER cc_start: 0.8127 (t) cc_final: 0.7831 (m) REVERT: y 151 VAL cc_start: 0.7786 (m) cc_final: 0.7493 (t) REVERT: AA 90 ARG cc_start: 0.7349 (mtp-110) cc_final: 0.7018 (mtp180) REVERT: AA 153 THR cc_start: 0.6416 (m) cc_final: 0.6107 (t) REVERT: AC 4 ILE cc_start: 0.7343 (mt) cc_final: 0.7077 (mm) REVERT: AC 33 ASN cc_start: 0.7623 (OUTLIER) cc_final: 0.7299 (t0) REVERT: AC 34 GLN cc_start: 0.7792 (OUTLIER) cc_final: 0.6971 (tp-100) REVERT: AC 46 ARG cc_start: 0.7463 (ttm-80) cc_final: 0.6856 (mtm-85) REVERT: AC 55 SER cc_start: 0.8256 (t) cc_final: 0.7956 (m) REVERT: AE 24 ILE cc_start: 0.8088 (tp) cc_final: 0.7743 (mt) REVERT: AE 33 ASN cc_start: 0.7626 (OUTLIER) cc_final: 0.7280 (t0) REVERT: AE 34 GLN cc_start: 0.7807 (OUTLIER) cc_final: 0.6961 (tp-100) REVERT: AE 48 PHE cc_start: 0.7559 (OUTLIER) cc_final: 0.7162 (t80) REVERT: AE 55 SER cc_start: 0.8132 (t) cc_final: 0.7831 (m) REVERT: AG 24 ILE cc_start: 0.8375 (tp) cc_final: 0.8130 (mt) REVERT: AG 46 ARG cc_start: 0.7565 (ttm170) cc_final: 0.6447 (ttt-90) REVERT: AG 48 PHE cc_start: 0.7850 (OUTLIER) cc_final: 0.7349 (t80) REVERT: AI 46 ARG cc_start: 0.7824 (ttm170) cc_final: 0.6688 (ttt-90) REVERT: AI 48 PHE cc_start: 0.7980 (OUTLIER) cc_final: 0.7549 (t80) REVERT: AI 50 GLU cc_start: 0.8050 (tp30) cc_final: 0.7763 (tp30) REVERT: AI 55 SER cc_start: 0.8096 (t) cc_final: 0.7770 (m) REVERT: AI 101 ASN cc_start: 0.3806 (t0) cc_final: 0.3436 (t0) REVERT: AK 45 GLN cc_start: 0.7686 (tm-30) cc_final: 0.7281 (tp40) REVERT: AK 90 ARG cc_start: 0.7412 (mtp-110) cc_final: 0.7162 (mtp85) REVERT: AM 6 THR cc_start: 0.7005 (m) cc_final: 0.5391 (m) REVERT: AM 9 GLN cc_start: 0.7452 (OUTLIER) cc_final: 0.5891 (mp10) REVERT: AM 24 ILE cc_start: 0.8126 (tp) cc_final: 0.7850 (mt) REVERT: AM 38 GLN cc_start: 0.7975 (OUTLIER) cc_final: 0.6876 (tp-100) REVERT: AM 45 GLN cc_start: 0.7802 (tm-30) cc_final: 0.7465 (tp40) REVERT: AM 46 ARG cc_start: 0.7718 (ttm170) cc_final: 0.6557 (ttt-90) REVERT: AM 48 PHE cc_start: 0.7822 (OUTLIER) cc_final: 0.7049 (t80) REVERT: AM 55 SER cc_start: 0.8361 (t) cc_final: 0.8020 (m) REVERT: AO 24 ILE cc_start: 0.8286 (tp) cc_final: 0.7876 (mt) REVERT: AO 46 ARG cc_start: 0.7641 (ttm170) cc_final: 0.6518 (ttp-170) REVERT: AO 48 PHE cc_start: 0.7700 (OUTLIER) cc_final: 0.7397 (t80) REVERT: AQ 46 ARG cc_start: 0.7767 (ttm170) cc_final: 0.6646 (ttt-90) REVERT: AQ 48 PHE cc_start: 0.7933 (OUTLIER) cc_final: 0.7287 (t80) REVERT: AQ 150 LEU cc_start: 0.6112 (mp) cc_final: 0.5784 (mm) REVERT: AQ 151 VAL cc_start: 0.7635 (OUTLIER) cc_final: 0.7403 (t) REVERT: AS 9 GLN cc_start: 0.7716 (OUTLIER) cc_final: 0.6426 (mp10) REVERT: AS 34 GLN cc_start: 0.7512 (OUTLIER) cc_final: 0.7142 (tp40) REVERT: AS 45 GLN cc_start: 0.7730 (tm-30) cc_final: 0.7472 (tp40) REVERT: AS 48 PHE cc_start: 0.7824 (OUTLIER) cc_final: 0.7099 (t80) REVERT: AS 50 GLU cc_start: 0.7880 (tp30) cc_final: 0.7511 (tp30) REVERT: AS 101 ASN cc_start: 0.3715 (t0) cc_final: 0.3247 (t0) REVERT: AS 129 ILE cc_start: 0.8126 (tt) cc_final: 0.7916 (pt) REVERT: AU 34 GLN cc_start: 0.7639 (OUTLIER) cc_final: 0.7352 (tp40) REVERT: AU 45 GLN cc_start: 0.7764 (tm-30) cc_final: 0.7145 (tm-30) REVERT: AU 48 PHE cc_start: 0.7890 (OUTLIER) cc_final: 0.7489 (t80) REVERT: AU 150 LEU cc_start: 0.6400 (mp) cc_final: 0.6039 (mm) REVERT: AW 43 VAL cc_start: 0.8122 (m) cc_final: 0.7894 (p) REVERT: AW 46 ARG cc_start: 0.7640 (ttm170) cc_final: 0.6642 (ttp-170) REVERT: AW 47 GLN cc_start: 0.8278 (pt0) cc_final: 0.8026 (pt0) REVERT: AW 48 PHE cc_start: 0.7739 (OUTLIER) cc_final: 0.7441 (t80) REVERT: AY 24 ILE cc_start: 0.8253 (tp) cc_final: 0.7916 (mt) REVERT: AY 48 PHE cc_start: 0.7711 (OUTLIER) cc_final: 0.7178 (t80) REVERT: AY 55 SER cc_start: 0.8179 (t) cc_final: 0.7845 (m) REVERT: AY 101 ASN cc_start: 0.3605 (t0) cc_final: 0.3361 (t0) REVERT: AY 122 ARG cc_start: 0.8323 (OUTLIER) cc_final: 0.7878 (mmm-85) REVERT: A0 24 ILE cc_start: 0.8382 (tp) cc_final: 0.8006 (mt) REVERT: A0 45 GLN cc_start: 0.7804 (tm-30) cc_final: 0.7333 (tp40) REVERT: A0 48 PHE cc_start: 0.7740 (OUTLIER) cc_final: 0.7200 (t80) REVERT: A0 55 SER cc_start: 0.8000 (t) cc_final: 0.7672 (m) REVERT: A0 151 VAL cc_start: 0.7487 (m) cc_final: 0.7206 (t) REVERT: A2 9 GLN cc_start: 0.7404 (OUTLIER) cc_final: 0.6188 (mp10) REVERT: A2 33 ASN cc_start: 0.7823 (OUTLIER) cc_final: 0.7525 (t0) REVERT: A2 34 GLN cc_start: 0.7389 (OUTLIER) cc_final: 0.7112 (tp40) REVERT: A2 46 ARG cc_start: 0.7695 (ttm170) cc_final: 0.6684 (ttp-170) REVERT: A2 55 SER cc_start: 0.8209 (t) cc_final: 0.7848 (m) REVERT: A4 46 ARG cc_start: 0.7689 (ttm170) cc_final: 0.6496 (ttt-90) REVERT: A6 34 GLN cc_start: 0.7411 (OUTLIER) cc_final: 0.6952 (tp40) REVERT: A6 46 ARG cc_start: 0.7660 (ttm170) cc_final: 0.6389 (ttt-90) REVERT: A6 48 PHE cc_start: 0.7796 (OUTLIER) cc_final: 0.7043 (t80) REVERT: A6 55 SER cc_start: 0.8333 (t) cc_final: 0.7990 (m) REVERT: A6 151 VAL cc_start: 0.7637 (m) cc_final: 0.7373 (t) REVERT: A8 9 GLN cc_start: 0.7536 (OUTLIER) cc_final: 0.6456 (mp10) REVERT: A8 45 GLN cc_start: 0.7541 (tm-30) cc_final: 0.7105 (tt0) REVERT: A8 46 ARG cc_start: 0.7691 (ttm170) cc_final: 0.6551 (ttt-90) REVERT: A8 48 PHE cc_start: 0.7821 (OUTLIER) cc_final: 0.7329 (t80) REVERT: A8 101 ASN cc_start: 0.3695 (t0) cc_final: 0.3456 (t0) outliers start: 362 outliers final: 197 residues processed: 1333 average time/residue: 0.5620 time to fit residues: 1290.4768 Evaluate side-chains 1138 residues out of total 6566 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 262 poor density : 876 time to evaluate : 5.189 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 9 GLN Chi-restraints excluded: chain B residue 29 ASN Chi-restraints excluded: chain B residue 60 VAL Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 103 THR Chi-restraints excluded: chain B residue 140 ASN Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 9 GLN Chi-restraints excluded: chain D residue 33 ASN Chi-restraints excluded: chain D residue 48 PHE Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 103 THR Chi-restraints excluded: chain F residue 29 ASN Chi-restraints excluded: chain F residue 60 VAL Chi-restraints excluded: chain F residue 75 VAL Chi-restraints excluded: chain F residue 103 THR Chi-restraints excluded: chain H residue 4 ILE Chi-restraints excluded: chain H residue 9 GLN Chi-restraints excluded: chain H residue 23 LEU Chi-restraints excluded: chain H residue 29 ASN Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 103 THR Chi-restraints excluded: chain H residue 130 VAL Chi-restraints excluded: chain J residue 13 LEU Chi-restraints excluded: chain J residue 29 ASN Chi-restraints excluded: chain J residue 33 ASN Chi-restraints excluded: chain J residue 34 GLN Chi-restraints excluded: chain J residue 60 VAL Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain J residue 130 VAL Chi-restraints excluded: chain J residue 153 THR Chi-restraints excluded: chain L residue 29 ASN Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain N residue 29 ASN Chi-restraints excluded: chain N residue 34 GLN Chi-restraints excluded: chain N residue 60 VAL Chi-restraints excluded: chain N residue 89 THR Chi-restraints excluded: chain N residue 103 THR Chi-restraints excluded: chain P residue 13 LEU Chi-restraints excluded: chain P residue 33 ASN Chi-restraints excluded: chain P residue 60 VAL Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain S residue 9 GLN Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 34 GLN Chi-restraints excluded: chain S residue 60 VAL Chi-restraints excluded: chain S residue 69 VAL Chi-restraints excluded: chain S residue 103 THR Chi-restraints excluded: chain S residue 107 THR Chi-restraints excluded: chain S residue 153 THR Chi-restraints excluded: chain U residue 33 ASN Chi-restraints excluded: chain U residue 60 VAL Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 103 THR Chi-restraints excluded: chain U residue 130 VAL Chi-restraints excluded: chain W residue 13 LEU Chi-restraints excluded: chain W residue 64 ASP Chi-restraints excluded: chain W residue 69 VAL Chi-restraints excluded: chain W residue 75 VAL Chi-restraints excluded: chain W residue 93 ILE Chi-restraints excluded: chain W residue 103 THR Chi-restraints excluded: chain W residue 140 ASN Chi-restraints excluded: chain Y residue 4 ILE Chi-restraints excluded: chain Y residue 23 LEU Chi-restraints excluded: chain Y residue 33 ASN Chi-restraints excluded: chain Y residue 60 VAL Chi-restraints excluded: chain Y residue 140 ASN Chi-restraints excluded: chain 0 residue 29 ASN Chi-restraints excluded: chain 0 residue 31 LEU Chi-restraints excluded: chain 0 residue 33 ASN Chi-restraints excluded: chain 0 residue 34 GLN Chi-restraints excluded: chain 0 residue 60 VAL Chi-restraints excluded: chain 0 residue 75 VAL Chi-restraints excluded: chain 0 residue 140 ASN Chi-restraints excluded: chain 2 residue 13 LEU Chi-restraints excluded: chain 2 residue 34 GLN Chi-restraints excluded: chain 2 residue 60 VAL Chi-restraints excluded: chain 2 residue 75 VAL Chi-restraints excluded: chain 2 residue 107 THR Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 4 residue 103 THR Chi-restraints excluded: chain 6 residue 33 ASN Chi-restraints excluded: chain 6 residue 60 VAL Chi-restraints excluded: chain 6 residue 140 ASN Chi-restraints excluded: chain 8 residue 33 ASN Chi-restraints excluded: chain 8 residue 60 VAL Chi-restraints excluded: chain 8 residue 75 VAL Chi-restraints excluded: chain 8 residue 92 ARG Chi-restraints excluded: chain a residue 29 ASN Chi-restraints excluded: chain a residue 33 ASN Chi-restraints excluded: chain a residue 48 PHE Chi-restraints excluded: chain a residue 60 VAL Chi-restraints excluded: chain a residue 69 VAL Chi-restraints excluded: chain a residue 75 VAL Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain c residue 48 PHE Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 103 THR Chi-restraints excluded: chain c residue 130 VAL Chi-restraints excluded: chain c residue 153 THR Chi-restraints excluded: chain e residue 29 ASN Chi-restraints excluded: chain e residue 33 ASN Chi-restraints excluded: chain e residue 60 VAL Chi-restraints excluded: chain e residue 103 THR Chi-restraints excluded: chain e residue 140 ASN Chi-restraints excluded: chain g residue 13 LEU Chi-restraints excluded: chain g residue 29 ASN Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 75 VAL Chi-restraints excluded: chain g residue 103 THR Chi-restraints excluded: chain g residue 130 VAL Chi-restraints excluded: chain g residue 140 ASN Chi-restraints excluded: chain i residue 34 GLN Chi-restraints excluded: chain i residue 93 ILE Chi-restraints excluded: chain i residue 103 THR Chi-restraints excluded: chain k residue 29 ASN Chi-restraints excluded: chain k residue 33 ASN Chi-restraints excluded: chain k residue 34 GLN Chi-restraints excluded: chain k residue 60 VAL Chi-restraints excluded: chain k residue 75 VAL Chi-restraints excluded: chain k residue 103 THR Chi-restraints excluded: chain k residue 107 THR Chi-restraints excluded: chain k residue 130 VAL Chi-restraints excluded: chain m residue 33 ASN Chi-restraints excluded: chain m residue 34 GLN Chi-restraints excluded: chain m residue 75 VAL Chi-restraints excluded: chain m residue 130 VAL Chi-restraints excluded: chain A residue 13 LEU Chi-restraints excluded: chain A residue 29 ASN Chi-restraints excluded: chain A residue 33 ASN Chi-restraints excluded: chain A residue 34 GLN Chi-restraints excluded: chain A residue 60 VAL Chi-restraints excluded: chain A residue 69 VAL Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain o residue 33 ASN Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 75 VAL Chi-restraints excluded: chain o residue 103 THR Chi-restraints excluded: chain q residue 13 LEU Chi-restraints excluded: chain q residue 33 ASN Chi-restraints excluded: chain q residue 48 PHE Chi-restraints excluded: chain q residue 60 VAL Chi-restraints excluded: chain q residue 69 VAL Chi-restraints excluded: chain q residue 75 VAL Chi-restraints excluded: chain q residue 93 ILE Chi-restraints excluded: chain q residue 153 THR Chi-restraints excluded: chain s residue 60 VAL Chi-restraints excluded: chain s residue 130 VAL Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 33 ASN Chi-restraints excluded: chain u residue 60 VAL Chi-restraints excluded: chain u residue 75 VAL Chi-restraints excluded: chain u residue 130 VAL Chi-restraints excluded: chain w residue 60 VAL Chi-restraints excluded: chain w residue 75 VAL Chi-restraints excluded: chain y residue 29 ASN Chi-restraints excluded: chain y residue 33 ASN Chi-restraints excluded: chain y residue 60 VAL Chi-restraints excluded: chain y residue 69 VAL Chi-restraints excluded: chain y residue 75 VAL Chi-restraints excluded: chain y residue 106 GLU Chi-restraints excluded: chain AA residue 13 LEU Chi-restraints excluded: chain AA residue 29 ASN Chi-restraints excluded: chain AA residue 60 VAL Chi-restraints excluded: chain AA residue 75 VAL Chi-restraints excluded: chain AC residue 29 ASN Chi-restraints excluded: chain AC residue 33 ASN Chi-restraints excluded: chain AC residue 34 GLN Chi-restraints excluded: chain AC residue 60 VAL Chi-restraints excluded: chain AC residue 75 VAL Chi-restraints excluded: chain AC residue 103 THR Chi-restraints excluded: chain AE residue 33 ASN Chi-restraints excluded: chain AE residue 34 GLN Chi-restraints excluded: chain AE residue 48 PHE Chi-restraints excluded: chain AE residue 60 VAL Chi-restraints excluded: chain AE residue 69 VAL Chi-restraints excluded: chain AE residue 75 VAL Chi-restraints excluded: chain AE residue 103 THR Chi-restraints excluded: chain AG residue 48 PHE Chi-restraints excluded: chain AG residue 60 VAL Chi-restraints excluded: chain AG residue 75 VAL Chi-restraints excluded: chain AI residue 34 GLN Chi-restraints excluded: chain AI residue 48 PHE Chi-restraints excluded: chain AI residue 60 VAL Chi-restraints excluded: chain AI residue 75 VAL Chi-restraints excluded: chain AI residue 103 THR Chi-restraints excluded: chain AK residue 13 LEU Chi-restraints excluded: chain AK residue 75 VAL Chi-restraints excluded: chain AM residue 4 ILE Chi-restraints excluded: chain AM residue 9 GLN Chi-restraints excluded: chain AM residue 34 GLN Chi-restraints excluded: chain AM residue 38 GLN Chi-restraints excluded: chain AM residue 48 PHE Chi-restraints excluded: chain AM residue 60 VAL Chi-restraints excluded: chain AM residue 103 THR Chi-restraints excluded: chain AO residue 48 PHE Chi-restraints excluded: chain AO residue 60 VAL Chi-restraints excluded: chain AO residue 75 VAL Chi-restraints excluded: chain AO residue 130 VAL Chi-restraints excluded: chain AQ residue 23 LEU Chi-restraints excluded: chain AQ residue 48 PHE Chi-restraints excluded: chain AQ residue 60 VAL Chi-restraints excluded: chain AQ residue 75 VAL Chi-restraints excluded: chain AQ residue 103 THR Chi-restraints excluded: chain AQ residue 140 ASN Chi-restraints excluded: chain AQ residue 151 VAL Chi-restraints excluded: chain AS residue 9 GLN Chi-restraints excluded: chain AS residue 34 GLN Chi-restraints excluded: chain AS residue 48 PHE Chi-restraints excluded: chain AS residue 60 VAL Chi-restraints excluded: chain AS residue 75 VAL Chi-restraints excluded: chain AS residue 130 VAL Chi-restraints excluded: chain AU residue 13 LEU Chi-restraints excluded: chain AU residue 34 GLN Chi-restraints excluded: chain AU residue 48 PHE Chi-restraints excluded: chain AU residue 60 VAL Chi-restraints excluded: chain AU residue 75 VAL Chi-restraints excluded: chain AW residue 34 GLN Chi-restraints excluded: chain AW residue 48 PHE Chi-restraints excluded: chain AW residue 60 VAL Chi-restraints excluded: chain AW residue 75 VAL Chi-restraints excluded: chain AW residue 153 THR Chi-restraints excluded: chain AY residue 48 PHE Chi-restraints excluded: chain AY residue 60 VAL Chi-restraints excluded: chain AY residue 75 VAL Chi-restraints excluded: chain AY residue 122 ARG Chi-restraints excluded: chain A0 residue 4 ILE Chi-restraints excluded: chain A0 residue 13 LEU Chi-restraints excluded: chain A0 residue 48 PHE Chi-restraints excluded: chain A0 residue 60 VAL Chi-restraints excluded: chain A0 residue 75 VAL Chi-restraints excluded: chain A0 residue 130 VAL Chi-restraints excluded: chain A0 residue 140 ASN Chi-restraints excluded: chain A2 residue 9 GLN Chi-restraints excluded: chain A2 residue 33 ASN Chi-restraints excluded: chain A2 residue 34 GLN Chi-restraints excluded: chain A2 residue 60 VAL Chi-restraints excluded: chain A2 residue 75 VAL Chi-restraints excluded: chain A2 residue 140 ASN Chi-restraints excluded: chain A4 residue 13 LEU Chi-restraints excluded: chain A4 residue 60 VAL Chi-restraints excluded: chain A4 residue 130 VAL Chi-restraints excluded: chain A4 residue 140 ASN Chi-restraints excluded: chain A6 residue 34 GLN Chi-restraints excluded: chain A6 residue 48 PHE Chi-restraints excluded: chain A6 residue 60 VAL Chi-restraints excluded: chain A6 residue 75 VAL Chi-restraints excluded: chain A6 residue 89 THR Chi-restraints excluded: chain A6 residue 103 THR Chi-restraints excluded: chain A6 residue 107 THR Chi-restraints excluded: chain A8 residue 9 GLN Chi-restraints excluded: chain A8 residue 48 PHE Chi-restraints excluded: chain A8 residue 60 VAL Chi-restraints excluded: chain A8 residue 75 VAL Chi-restraints excluded: chain A8 residue 103 THR Chi-restraints excluded: chain A8 residue 130 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 312 optimal weight: 5.9990 chunk 362 optimal weight: 3.9990 chunk 434 optimal weight: 5.9990 chunk 59 optimal weight: 0.0270 chunk 696 optimal weight: 10.0000 chunk 55 optimal weight: 9.9990 chunk 488 optimal weight: 10.0000 chunk 381 optimal weight: 0.9990 chunk 166 optimal weight: 9.9990 chunk 449 optimal weight: 8.9990 chunk 344 optimal weight: 10.0000 overall best weight: 3.4046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 57 GLN D 33 ASN D 57 GLN ** D 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 33 ASN ** J 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 57 GLN ** L 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 38 GLN N 57 GLN ** N 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 33 ASN ** P 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 57 GLN ** P 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 33 ASN U 33 ASN U 57 GLN W 57 GLN ** W 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 33 ASN Y 34 GLN 0 33 ASN ** 0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 57 GLN ** 2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 57 GLN 6 33 ASN ** 6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 33 ASN 8 47 GLN ** 8 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 33 ASN ** a 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 39 GLN A c 33 ASN ** c 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 57 GLN c 91 ASN e 33 ASN e 38 GLN ** e 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 101 ASN i 33 ASN ** i 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 33 ASN ** k 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 57 GLN ** k 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 33 ASN m 34 GLN m 57 GLN A 9 GLN A 33 ASN A 57 GLN o 33 ASN ** o 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 33 ASN ** q 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 57 GLN ** q 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 101 ASN s 33 ASN ** s 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 47 GLN u 33 ASN ** u 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** w 33 ASN ** w 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 33 ASN AA 33 ASN AA 57 GLN ** AA 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 33 ASN ** AC 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 33 ASN AE 57 GLN AG 33 ASN ** AG 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 57 GLN ** AG 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AI 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AK 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 57 GLN ** AK 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AM 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 57 GLN ** AO 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AO 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AQ 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 33 ASN ** AS 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AU 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 57 GLN ** AW 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AW 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 33 ASN AY 57 GLN ** AY 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A0 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A0 57 GLN ** A0 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A2 33 ASN ** A2 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 33 ASN ** A4 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A4 57 GLN ** A6 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A6 57 GLN ** A6 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 33 ASN ** A8 36 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A8 57 GLN Total number of N/Q/H flips: 67 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3523 r_free = 0.3523 target = 0.123009 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3240 r_free = 0.3240 target = 0.103493 restraints weight = 476691.919| |-----------------------------------------------------------------------------| r_work (start): 0.3232 rms_B_bonded: 5.01 r_work (final): 0.3232 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3228 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3228 r_free = 0.3228 target_work(ls_wunit_k1) = 0.102 | | occupancies: max = 1.00 min = 0.32 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3227 r_free = 0.3227 target_work(ls_wunit_k1) = 0.102 | | occupancies: max = 1.00 min = 0.34 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3227 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7719 moved from start: 0.6170 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.062 64484 Z= 0.300 Angle : 0.817 12.060 88788 Z= 0.406 Chirality : 0.047 0.221 10535 Planarity : 0.008 0.095 11123 Dihedral : 17.834 167.556 10508 Min Nonbonded Distance : 2.458 Molprobity Statistics. All-atom Clashscore : 16.07 Ramachandran Plot: Outliers : 1.31 % Allowed : 9.84 % Favored : 88.85 % Rotamer: Outliers : 6.57 % Allowed : 21.55 % Favored : 71.88 % 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: -3.42 (0.08), residues: 7644 helix: -1.89 (0.07), residues: 3871 sheet: None (None), residues: 0 loop : -2.69 (0.10), residues: 3773 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP e 17 PHE 0.017 0.002 PHE g 10 TYR 0.008 0.001 TYRAE 139 ARG 0.006 0.001 ARG w 122 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 15288 Ramachandran restraints generated. 7644 Oldfield, 0 Emsley, 7644 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1313 residues out of total 6566 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 389 poor density : 924 time to evaluate : 6.468 Fit side-chains REVERT: B 9 GLN cc_start: 0.7856 (OUTLIER) cc_final: 0.6883 (mp10) REVERT: B 45 GLN cc_start: 0.7722 (tm-30) cc_final: 0.6912 (tm-30) REVERT: B 50 GLU cc_start: 0.8178 (tp30) cc_final: 0.7599 (tp30) REVERT: D 9 GLN cc_start: 0.7731 (OUTLIER) cc_final: 0.6412 (mp10) REVERT: D 33 ASN cc_start: 0.7544 (OUTLIER) cc_final: 0.7083 (t0) REVERT: D 48 PHE cc_start: 0.7921 (OUTLIER) cc_final: 0.7340 (t80) REVERT: F 31 LEU cc_start: 0.8186 (OUTLIER) cc_final: 0.7984 (tt) REVERT: F 90 ARG cc_start: 0.7215 (mtp-110) cc_final: 0.6980 (mtp85) REVERT: H 23 LEU cc_start: 0.8351 (OUTLIER) cc_final: 0.8015 (tt) REVERT: H 24 ILE cc_start: 0.8312 (tp) cc_final: 0.8023 (mt) REVERT: H 47 GLN cc_start: 0.8255 (pt0) cc_final: 0.8035 (pt0) REVERT: H 151 VAL cc_start: 0.7838 (m) cc_final: 0.7624 (t) REVERT: J 33 ASN cc_start: 0.7701 (OUTLIER) cc_final: 0.7134 (t0) REVERT: J 34 GLN cc_start: 0.7631 (OUTLIER) cc_final: 0.6720 (tp-100) REVERT: L 4 ILE cc_start: 0.7708 (mt) cc_final: 0.7384 (mm) REVERT: L 45 GLN cc_start: 0.7815 (tm-30) cc_final: 0.7421 (tp40) REVERT: L 47 GLN cc_start: 0.8155 (pt0) cc_final: 0.7925 (pt0) REVERT: N 24 ILE cc_start: 0.8333 (tp) cc_final: 0.8002 (mt) REVERT: N 33 ASN cc_start: 0.7716 (OUTLIER) cc_final: 0.7274 (t0) REVERT: N 101 ASN cc_start: 0.3615 (t0) cc_final: 0.3381 (t0) REVERT: P 24 ILE cc_start: 0.8357 (tp) cc_final: 0.8132 (mt) REVERT: P 33 ASN cc_start: 0.7726 (OUTLIER) cc_final: 0.7202 (t0) REVERT: P 150 LEU cc_start: 0.6347 (mp) cc_final: 0.5965 (mp) REVERT: S 24 ILE cc_start: 0.8329 (tp) cc_final: 0.8107 (mt) REVERT: S 31 LEU cc_start: 0.8489 (OUTLIER) cc_final: 0.8257 (tp) REVERT: S 33 ASN cc_start: 0.7650 (OUTLIER) cc_final: 0.7198 (t0) REVERT: U 34 GLN cc_start: 0.7476 (OUTLIER) cc_final: 0.6817 (tp40) REVERT: Y 33 ASN cc_start: 0.7549 (OUTLIER) cc_final: 0.7247 (t0) REVERT: Y 89 THR cc_start: 0.7632 (p) cc_final: 0.7391 (t) REVERT: 0 24 ILE cc_start: 0.8193 (tp) cc_final: 0.7909 (mt) REVERT: 0 33 ASN cc_start: 0.7913 (OUTLIER) cc_final: 0.7353 (t0) REVERT: 0 34 GLN cc_start: 0.7749 (OUTLIER) cc_final: 0.6920 (tp-100) REVERT: 0 150 LEU cc_start: 0.6543 (mp) cc_final: 0.6177 (mm) REVERT: 2 24 ILE cc_start: 0.8221 (tp) cc_final: 0.7968 (mt) REVERT: 4 45 GLN cc_start: 0.7882 (tm-30) cc_final: 0.7604 (tp40) REVERT: 4 150 LEU cc_start: 0.6913 (mp) cc_final: 0.6708 (mp) REVERT: 6 33 ASN cc_start: 0.7922 (OUTLIER) cc_final: 0.7365 (t0) REVERT: 8 24 ILE cc_start: 0.8313 (tp) cc_final: 0.8083 (mt) REVERT: 8 33 ASN cc_start: 0.7757 (OUTLIER) cc_final: 0.7545 (t0) REVERT: 8 34 GLN cc_start: 0.7414 (OUTLIER) cc_final: 0.7111 (tp40) REVERT: 8 92 ARG cc_start: 0.7788 (OUTLIER) cc_final: 0.7449 (tpp-160) REVERT: a 24 ILE cc_start: 0.8313 (tp) cc_final: 0.8049 (mt) REVERT: a 33 ASN cc_start: 0.7825 (OUTLIER) cc_final: 0.7493 (t0) REVERT: a 34 GLN cc_start: 0.7552 (OUTLIER) cc_final: 0.6941 (tp40) REVERT: a 45 GLN cc_start: 0.7743 (tp40) cc_final: 0.7470 (tp40) REVERT: a 90 ARG cc_start: 0.7438 (mtp85) cc_final: 0.7036 (mtp85) REVERT: c 4 ILE cc_start: 0.7435 (mt) cc_final: 0.7176 (mm) REVERT: c 33 ASN cc_start: 0.7702 (OUTLIER) cc_final: 0.7261 (t0) REVERT: c 45 GLN cc_start: 0.7762 (tm-30) cc_final: 0.7342 (tp40) REVERT: e 33 ASN cc_start: 0.7753 (OUTLIER) cc_final: 0.7161 (t0) REVERT: e 38 GLN cc_start: 0.8240 (OUTLIER) cc_final: 0.8036 (tp40) REVERT: e 150 LEU cc_start: 0.7031 (mp) cc_final: 0.6646 (mp) REVERT: g 31 LEU cc_start: 0.8393 (OUTLIER) cc_final: 0.8146 (tp) REVERT: g 48 PHE cc_start: 0.7995 (OUTLIER) cc_final: 0.7520 (t80) REVERT: g 89 THR cc_start: 0.7435 (p) cc_final: 0.7084 (t) REVERT: g 90 ARG cc_start: 0.7367 (mtp-110) cc_final: 0.7150 (mtp85) REVERT: i 24 ILE cc_start: 0.8237 (tp) cc_final: 0.7989 (mt) REVERT: i 33 ASN cc_start: 0.7536 (OUTLIER) cc_final: 0.7006 (t0) REVERT: i 50 GLU cc_start: 0.8312 (tp30) cc_final: 0.7900 (tp30) REVERT: i 90 ARG cc_start: 0.7295 (mtp-110) cc_final: 0.6978 (mtp180) REVERT: k 24 ILE cc_start: 0.8406 (tp) cc_final: 0.8033 (mt) REVERT: k 33 ASN cc_start: 0.7672 (OUTLIER) cc_final: 0.7441 (t0) REVERT: k 34 GLN cc_start: 0.7688 (OUTLIER) cc_final: 0.6808 (tp-100) REVERT: m 33 ASN cc_start: 0.7795 (OUTLIER) cc_final: 0.7381 (t0) REVERT: m 34 GLN cc_start: 0.7395 (OUTLIER) cc_final: 0.6651 (tp-100) REVERT: m 90 ARG cc_start: 0.7281 (mtp-110) cc_final: 0.6949 (mtp180) REVERT: A 33 ASN cc_start: 0.7657 (OUTLIER) cc_final: 0.7081 (t0) REVERT: A 34 GLN cc_start: 0.7601 (OUTLIER) cc_final: 0.6896 (tp-100) REVERT: A 45 GLN cc_start: 0.7598 (tm-30) cc_final: 0.7225 (tp40) REVERT: A 50 GLU cc_start: 0.8126 (tp30) cc_final: 0.7892 (tp30) REVERT: A 153 THR cc_start: 0.6411 (m) cc_final: 0.6180 (t) REVERT: o 4 ILE cc_start: 0.7626 (mt) cc_final: 0.7356 (mm) REVERT: o 24 ILE cc_start: 0.8385 (tp) cc_final: 0.8113 (mt) REVERT: o 33 ASN cc_start: 0.7608 (OUTLIER) cc_final: 0.7192 (t0) REVERT: o 34 GLN cc_start: 0.7328 (OUTLIER) cc_final: 0.6657 (tp40) REVERT: q 33 ASN cc_start: 0.7605 (OUTLIER) cc_final: 0.6980 (t0) REVERT: s 33 ASN cc_start: 0.7716 (OUTLIER) cc_final: 0.7280 (t0) REVERT: s 34 GLN cc_start: 0.7923 (OUTLIER) cc_final: 0.7115 (mp10) REVERT: s 89 THR cc_start: 0.7906 (p) cc_final: 0.7605 (t) REVERT: s 90 ARG cc_start: 0.7594 (mtp-110) cc_final: 0.7339 (mtp180) REVERT: s 101 ASN cc_start: 0.3991 (t0) cc_final: 0.3730 (t0) REVERT: u 33 ASN cc_start: 0.7761 (OUTLIER) cc_final: 0.6873 (t0) REVERT: w 50 GLU cc_start: 0.8154 (tp30) cc_final: 0.7489 (tp30) REVERT: y 24 ILE cc_start: 0.8343 (tp) cc_final: 0.7993 (mt) REVERT: y 33 ASN cc_start: 0.7829 (OUTLIER) cc_final: 0.7608 (t0) REVERT: y 34 GLN cc_start: 0.7513 (OUTLIER) cc_final: 0.7162 (tp40) REVERT: AA 153 THR cc_start: 0.6411 (m) cc_final: 0.6115 (t) REVERT: AC 4 ILE cc_start: 0.7471 (mt) cc_final: 0.7187 (mm) REVERT: AC 33 ASN cc_start: 0.7687 (OUTLIER) cc_final: 0.7196 (t0) REVERT: AC 34 GLN cc_start: 0.7761 (OUTLIER) cc_final: 0.6983 (tp-100) REVERT: AC 150 LEU cc_start: 0.6060 (mp) cc_final: 0.5769 (mp) REVERT: AE 24 ILE cc_start: 0.8221 (tp) cc_final: 0.7934 (mt) REVERT: AE 31 LEU cc_start: 0.8200 (OUTLIER) cc_final: 0.7995 (tt) REVERT: AE 33 ASN cc_start: 0.7955 (OUTLIER) cc_final: 0.7414 (t0) REVERT: AE 34 GLN cc_start: 0.7693 (OUTLIER) cc_final: 0.6962 (tp-100) REVERT: AE 153 THR cc_start: 0.6267 (m) cc_final: 0.5971 (t) REVERT: AG 33 ASN cc_start: 0.7716 (OUTLIER) cc_final: 0.7202 (t0) REVERT: AG 48 PHE cc_start: 0.7841 (OUTLIER) cc_final: 0.7459 (t80) REVERT: AI 48 PHE cc_start: 0.7973 (OUTLIER) cc_final: 0.7593 (t80) REVERT: AK 90 ARG cc_start: 0.7582 (mtp-110) cc_final: 0.7258 (mtp85) REVERT: AM 9 GLN cc_start: 0.7883 (OUTLIER) cc_final: 0.6971 (mp10) REVERT: AM 24 ILE cc_start: 0.8186 (tp) cc_final: 0.7944 (mt) REVERT: AM 38 GLN cc_start: 0.7817 (tp40) cc_final: 0.7537 (tm-30) REVERT: AM 48 PHE cc_start: 0.7812 (OUTLIER) cc_final: 0.7155 (t80) REVERT: AO 24 ILE cc_start: 0.8345 (tp) cc_final: 0.8001 (mt) REVERT: AO 48 PHE cc_start: 0.7726 (OUTLIER) cc_final: 0.7359 (t80) REVERT: AQ 48 PHE cc_start: 0.7971 (OUTLIER) cc_final: 0.7356 (t80) REVERT: AS 9 GLN cc_start: 0.7806 (OUTLIER) cc_final: 0.6341 (mp10) REVERT: AS 48 PHE cc_start: 0.7864 (OUTLIER) cc_final: 0.7140 (t80) REVERT: AS 50 GLU cc_start: 0.8143 (tp30) cc_final: 0.7601 (tp30) REVERT: AU 45 GLN cc_start: 0.7882 (tm-30) cc_final: 0.7231 (tt0) REVERT: AU 48 PHE cc_start: 0.7915 (OUTLIER) cc_final: 0.7435 (t80) REVERT: AU 150 LEU cc_start: 0.6652 (mp) cc_final: 0.6338 (mm) REVERT: AW 47 GLN cc_start: 0.8391 (pt0) cc_final: 0.8043 (pt0) REVERT: AW 48 PHE cc_start: 0.7675 (OUTLIER) cc_final: 0.7389 (t80) REVERT: AW 150 LEU cc_start: 0.6761 (mp) cc_final: 0.6500 (mp) REVERT: AY 24 ILE cc_start: 0.8350 (tp) cc_final: 0.8062 (mt) REVERT: AY 33 ASN cc_start: 0.7755 (OUTLIER) cc_final: 0.7461 (t0) REVERT: AY 48 PHE cc_start: 0.7735 (OUTLIER) cc_final: 0.7141 (t80) REVERT: AY 101 ASN cc_start: 0.3884 (t0) cc_final: 0.3555 (t0) REVERT: AY 122 ARG cc_start: 0.8348 (OUTLIER) cc_final: 0.7909 (mmm-85) REVERT: A0 24 ILE cc_start: 0.8373 (tp) cc_final: 0.8112 (mt) REVERT: A0 90 ARG cc_start: 0.7390 (mtp-110) cc_final: 0.7057 (mtp85) REVERT: A2 45 GLN cc_start: 0.7805 (tm-30) cc_final: 0.7402 (tp40) REVERT: A2 46 ARG cc_start: 0.7803 (ttm170) cc_final: 0.6576 (ttp-170) REVERT: A2 48 PHE cc_start: 0.7934 (OUTLIER) cc_final: 0.7372 (t80) REVERT: A4 33 ASN cc_start: 0.7671 (OUTLIER) cc_final: 0.7014 (t0) REVERT: A4 48 PHE cc_start: 0.7810 (OUTLIER) cc_final: 0.7502 (t80) REVERT: A6 48 PHE cc_start: 0.7842 (OUTLIER) cc_final: 0.7037 (t80) REVERT: A6 151 VAL cc_start: 0.7623 (m) cc_final: 0.7264 (t) REVERT: A8 9 GLN cc_start: 0.7725 (OUTLIER) cc_final: 0.6037 (mp10) REVERT: A8 33 ASN cc_start: 0.7674 (OUTLIER) cc_final: 0.7198 (t0) REVERT: A8 45 GLN cc_start: 0.7734 (tm-30) cc_final: 0.7172 (tt0) REVERT: A8 48 PHE cc_start: 0.7838 (OUTLIER) cc_final: 0.7264 (t80) REVERT: A8 101 ASN cc_start: 0.3880 (t0) cc_final: 0.3655 (t0) REVERT: A8 150 LEU cc_start: 0.6583 (mp) cc_final: 0.6329 (mp) outliers start: 389 outliers final: 273 residues processed: 1250 average time/residue: 0.5436 time to fit residues: 1197.0701 Evaluate side-chains 1198 residues out of total 6566 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 341 poor density : 857 time to evaluate : 5.067 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 9 GLN Chi-restraints excluded: chain B residue 13 LEU Chi-restraints excluded: chain B residue 29 ASN Chi-restraints excluded: chain B residue 60 VAL Chi-restraints excluded: chain B residue 75 VAL Chi-restraints excluded: chain B residue 130 VAL Chi-restraints excluded: chain B residue 140 ASN Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 9 GLN Chi-restraints excluded: chain D residue 33 ASN Chi-restraints excluded: chain D residue 48 PHE Chi-restraints excluded: chain D residue 60 VAL Chi-restraints excluded: chain D residue 75 VAL Chi-restraints excluded: chain D residue 103 THR Chi-restraints excluded: chain F residue 29 ASN Chi-restraints excluded: chain F residue 31 LEU Chi-restraints excluded: chain F residue 60 VAL Chi-restraints excluded: chain F residue 69 VAL Chi-restraints excluded: chain F residue 75 VAL Chi-restraints excluded: chain F residue 107 THR Chi-restraints excluded: chain H residue 9 GLN Chi-restraints excluded: chain H residue 23 LEU Chi-restraints excluded: chain H residue 29 ASN Chi-restraints excluded: chain H residue 60 VAL Chi-restraints excluded: chain H residue 75 VAL Chi-restraints excluded: chain H residue 103 THR Chi-restraints excluded: chain H residue 107 THR Chi-restraints excluded: chain H residue 130 VAL Chi-restraints excluded: chain H residue 140 ASN Chi-restraints excluded: chain J residue 13 LEU Chi-restraints excluded: chain J residue 29 ASN Chi-restraints excluded: chain J residue 33 ASN Chi-restraints excluded: chain J residue 34 GLN Chi-restraints excluded: chain J residue 60 VAL Chi-restraints excluded: chain J residue 75 VAL Chi-restraints excluded: chain L residue 29 ASN Chi-restraints excluded: chain L residue 60 VAL Chi-restraints excluded: chain L residue 69 VAL Chi-restraints excluded: chain L residue 75 VAL Chi-restraints excluded: chain L residue 103 THR Chi-restraints excluded: chain N residue 11 VAL Chi-restraints excluded: chain N residue 29 ASN Chi-restraints excluded: chain N residue 33 ASN Chi-restraints excluded: chain N residue 60 VAL Chi-restraints excluded: chain N residue 75 VAL Chi-restraints excluded: chain N residue 89 THR Chi-restraints excluded: chain N residue 103 THR Chi-restraints excluded: chain N residue 107 THR Chi-restraints excluded: chain N residue 140 ASN Chi-restraints excluded: chain P residue 13 LEU Chi-restraints excluded: chain P residue 33 ASN Chi-restraints excluded: chain P residue 60 VAL Chi-restraints excluded: chain P residue 75 VAL Chi-restraints excluded: chain P residue 107 THR Chi-restraints excluded: chain S residue 4 ILE Chi-restraints excluded: chain S residue 6 THR Chi-restraints excluded: chain S residue 9 GLN Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 31 LEU Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 34 GLN Chi-restraints excluded: chain S residue 60 VAL Chi-restraints excluded: chain S residue 69 VAL Chi-restraints excluded: chain S residue 75 VAL Chi-restraints excluded: chain S residue 103 THR Chi-restraints excluded: chain S residue 107 THR Chi-restraints excluded: chain S residue 153 THR Chi-restraints excluded: chain U residue 34 GLN Chi-restraints excluded: chain U residue 60 VAL Chi-restraints excluded: chain U residue 69 VAL Chi-restraints excluded: chain U residue 75 VAL Chi-restraints excluded: chain U residue 103 THR Chi-restraints excluded: chain U residue 130 VAL Chi-restraints excluded: chain W residue 4 ILE Chi-restraints excluded: chain W residue 13 LEU Chi-restraints excluded: chain W residue 60 VAL Chi-restraints excluded: chain W residue 69 VAL Chi-restraints excluded: chain W residue 75 VAL Chi-restraints excluded: chain W residue 140 ASN Chi-restraints excluded: chain Y residue 4 ILE Chi-restraints excluded: chain Y residue 23 LEU Chi-restraints excluded: chain Y residue 33 ASN Chi-restraints excluded: chain Y residue 60 VAL Chi-restraints excluded: chain Y residue 75 VAL Chi-restraints excluded: chain Y residue 140 ASN Chi-restraints excluded: chain 0 residue 4 ILE Chi-restraints excluded: chain 0 residue 13 LEU Chi-restraints excluded: chain 0 residue 29 ASN Chi-restraints excluded: chain 0 residue 33 ASN Chi-restraints excluded: chain 0 residue 34 GLN Chi-restraints excluded: chain 0 residue 60 VAL Chi-restraints excluded: chain 0 residue 69 VAL Chi-restraints excluded: chain 0 residue 75 VAL Chi-restraints excluded: chain 0 residue 140 ASN Chi-restraints excluded: chain 2 residue 4 ILE Chi-restraints excluded: chain 2 residue 60 VAL Chi-restraints excluded: chain 2 residue 75 VAL Chi-restraints excluded: chain 2 residue 93 ILE Chi-restraints excluded: chain 2 residue 107 THR Chi-restraints excluded: chain 4 residue 60 VAL Chi-restraints excluded: chain 4 residue 75 VAL Chi-restraints excluded: chain 4 residue 103 THR Chi-restraints excluded: chain 6 residue 33 ASN Chi-restraints excluded: chain 6 residue 60 VAL Chi-restraints excluded: chain 6 residue 75 VAL Chi-restraints excluded: chain 6 residue 107 THR Chi-restraints excluded: chain 6 residue 140 ASN Chi-restraints excluded: chain 8 residue 4 ILE Chi-restraints excluded: chain 8 residue 33 ASN Chi-restraints excluded: chain 8 residue 34 GLN Chi-restraints excluded: chain 8 residue 60 VAL Chi-restraints excluded: chain 8 residue 64 ASP Chi-restraints excluded: chain 8 residue 69 VAL Chi-restraints excluded: chain 8 residue 75 VAL Chi-restraints excluded: chain 8 residue 92 ARG Chi-restraints excluded: chain 8 residue 107 THR Chi-restraints excluded: chain 8 residue 140 ASN Chi-restraints excluded: chain a residue 4 ILE Chi-restraints excluded: chain a residue 29 ASN Chi-restraints excluded: chain a residue 33 ASN Chi-restraints excluded: chain a residue 34 GLN Chi-restraints excluded: chain a residue 60 VAL Chi-restraints excluded: chain a residue 69 VAL Chi-restraints excluded: chain a residue 75 VAL Chi-restraints excluded: chain a residue 103 THR Chi-restraints excluded: chain a residue 130 VAL Chi-restraints excluded: chain c residue 33 ASN Chi-restraints excluded: chain c residue 60 VAL Chi-restraints excluded: chain c residue 75 VAL Chi-restraints excluded: chain c residue 103 THR Chi-restraints excluded: chain c residue 107 THR Chi-restraints excluded: chain c residue 130 VAL Chi-restraints excluded: chain e residue 4 ILE Chi-restraints excluded: chain e residue 6 THR Chi-restraints excluded: chain e residue 29 ASN Chi-restraints excluded: chain e residue 33 ASN Chi-restraints excluded: chain e residue 38 GLN Chi-restraints excluded: chain e residue 60 VAL Chi-restraints excluded: chain e residue 69 VAL Chi-restraints excluded: chain e residue 103 THR Chi-restraints excluded: chain e residue 130 VAL Chi-restraints excluded: chain e residue 140 ASN Chi-restraints excluded: chain g residue 13 LEU Chi-restraints excluded: chain g residue 29 ASN Chi-restraints excluded: chain g residue 31 LEU Chi-restraints excluded: chain g residue 48 PHE Chi-restraints excluded: chain g residue 60 VAL Chi-restraints excluded: chain g residue 69 VAL Chi-restraints excluded: chain g residue 75 VAL Chi-restraints excluded: chain g residue 103 THR Chi-restraints excluded: chain g residue 140 ASN Chi-restraints excluded: chain i residue 4 ILE Chi-restraints excluded: chain i residue 13 LEU Chi-restraints excluded: chain i residue 33 ASN Chi-restraints excluded: chain i residue 60 VAL Chi-restraints excluded: chain i residue 103 THR Chi-restraints excluded: chain k residue 11 VAL Chi-restraints excluded: chain k residue 29 ASN Chi-restraints excluded: chain k residue 33 ASN Chi-restraints excluded: chain k residue 34 GLN Chi-restraints excluded: chain k residue 60 VAL Chi-restraints excluded: chain k residue 75 VAL Chi-restraints excluded: chain k residue 103 THR Chi-restraints excluded: chain k residue 107 THR Chi-restraints excluded: chain k residue 130 VAL Chi-restraints excluded: chain m residue 4 ILE Chi-restraints excluded: chain m residue 33 ASN Chi-restraints excluded: chain m residue 34 GLN Chi-restraints excluded: chain m residue 60 VAL Chi-restraints excluded: chain m residue 75 VAL Chi-restraints excluded: chain A residue 4 ILE Chi-restraints excluded: chain A residue 13 LEU Chi-restraints excluded: chain A residue 29 ASN Chi-restraints excluded: chain A residue 33 ASN Chi-restraints excluded: chain A residue 34 GLN Chi-restraints excluded: chain A residue 60 VAL Chi-restraints excluded: chain A residue 69 VAL Chi-restraints excluded: chain A residue 75 VAL Chi-restraints excluded: chain A residue 130 VAL Chi-restraints excluded: chain o residue 33 ASN Chi-restraints excluded: chain o residue 34 GLN Chi-restraints excluded: chain o residue 60 VAL Chi-restraints excluded: chain o residue 75 VAL Chi-restraints excluded: chain q residue 13 LEU Chi-restraints excluded: chain q residue 33 ASN Chi-restraints excluded: chain q residue 60 VAL Chi-restraints excluded: chain q residue 69 VAL Chi-restraints excluded: chain q residue 75 VAL Chi-restraints excluded: chain q residue 103 THR Chi-restraints excluded: chain q residue 153 THR Chi-restraints excluded: chain s residue 4 ILE Chi-restraints excluded: chain s residue 11 VAL Chi-restraints excluded: chain s residue 33 ASN Chi-restraints excluded: chain s residue 34 GLN Chi-restraints excluded: chain s residue 60 VAL Chi-restraints excluded: chain s residue 69 VAL Chi-restraints excluded: chain s residue 107 THR Chi-restraints excluded: chain s residue 130 VAL Chi-restraints excluded: chain u residue 4 ILE Chi-restraints excluded: chain u residue 13 LEU Chi-restraints excluded: chain u residue 33 ASN Chi-restraints excluded: chain u residue 60 VAL Chi-restraints excluded: chain u residue 69 VAL Chi-restraints excluded: chain u residue 75 VAL Chi-restraints excluded: chain u residue 130 VAL Chi-restraints excluded: chain w residue 60 VAL Chi-restraints excluded: chain w residue 69 VAL Chi-restraints excluded: chain w residue 75 VAL Chi-restraints excluded: chain w residue 89 THR Chi-restraints excluded: chain y residue 4 ILE Chi-restraints excluded: chain y residue 29 ASN Chi-restraints excluded: chain y residue 33 ASN Chi-restraints excluded: chain y residue 34 GLN Chi-restraints excluded: chain y residue 60 VAL Chi-restraints excluded: chain y residue 69 VAL Chi-restraints excluded: chain y residue 75 VAL Chi-restraints excluded: chain y residue 103 THR Chi-restraints excluded: chain AA residue 4 ILE Chi-restraints excluded: chain AA residue 13 LEU Chi-restraints excluded: chain AA residue 29 ASN Chi-restraints excluded: chain AA residue 60 VAL Chi-restraints excluded: chain AA residue 75 VAL Chi-restraints excluded: chain AA residue 140 ASN Chi-restraints excluded: chain AC residue 29 ASN Chi-restraints excluded: chain AC residue 33 ASN Chi-restraints excluded: chain AC residue 34 GLN Chi-restraints excluded: chain AC residue 60 VAL Chi-restraints excluded: chain AC residue 75 VAL Chi-restraints excluded: chain AC residue 103 THR Chi-restraints excluded: chain AE residue 4 ILE Chi-restraints excluded: chain AE residue 13 LEU Chi-restraints excluded: chain AE residue 31 LEU Chi-restraints excluded: chain AE residue 33 ASN Chi-restraints excluded: chain AE residue 34 GLN Chi-restraints excluded: chain AE residue 60 VAL Chi-restraints excluded: chain AE residue 69 VAL Chi-restraints excluded: chain AE residue 75 VAL Chi-restraints excluded: chain AE residue 103 THR Chi-restraints excluded: chain AE residue 140 ASN Chi-restraints excluded: chain AG residue 4 ILE Chi-restraints excluded: chain AG residue 33 ASN Chi-restraints excluded: chain AG residue 48 PHE Chi-restraints excluded: chain AG residue 60 VAL Chi-restraints excluded: chain AG residue 75 VAL Chi-restraints excluded: chain AG residue 103 THR Chi-restraints excluded: chain AG residue 107 THR Chi-restraints excluded: chain AG residue 140 ASN Chi-restraints excluded: chain AI residue 34 GLN Chi-restraints excluded: chain AI residue 48 PHE Chi-restraints excluded: chain AI residue 60 VAL Chi-restraints excluded: chain AI residue 69 VAL Chi-restraints excluded: chain AI residue 75 VAL Chi-restraints excluded: chain AI residue 103 THR Chi-restraints excluded: chain AI residue 107 THR Chi-restraints excluded: chain AK residue 13 LEU Chi-restraints excluded: chain AK residue 60 VAL Chi-restraints excluded: chain AK residue 75 VAL Chi-restraints excluded: chain AK residue 103 THR Chi-restraints excluded: chain AK residue 140 ASN Chi-restraints excluded: chain AM residue 9 GLN Chi-restraints excluded: chain AM residue 34 GLN Chi-restraints excluded: chain AM residue 48 PHE Chi-restraints excluded: chain AM residue 60 VAL Chi-restraints excluded: chain AM residue 69 VAL Chi-restraints excluded: chain AM residue 107 THR Chi-restraints excluded: chain AM residue 140 ASN Chi-restraints excluded: chain AO residue 11 VAL Chi-restraints excluded: chain AO residue 48 PHE Chi-restraints excluded: chain AO residue 60 VAL Chi-restraints excluded: chain AO residue 75 VAL Chi-restraints excluded: chain AO residue 103 THR Chi-restraints excluded: chain AO residue 130 VAL Chi-restraints excluded: chain AQ residue 4 ILE Chi-restraints excluded: chain AQ residue 23 LEU Chi-restraints excluded: chain AQ residue 48 PHE Chi-restraints excluded: chain AQ residue 60 VAL Chi-restraints excluded: chain AQ residue 75 VAL Chi-restraints excluded: chain AQ residue 103 THR Chi-restraints excluded: chain AQ residue 107 THR Chi-restraints excluded: chain AQ residue 140 ASN Chi-restraints excluded: chain AS residue 9 GLN Chi-restraints excluded: chain AS residue 48 PHE Chi-restraints excluded: chain AS residue 60 VAL Chi-restraints excluded: chain AS residue 75 VAL Chi-restraints excluded: chain AS residue 130 VAL Chi-restraints excluded: chain AU residue 4 ILE Chi-restraints excluded: chain AU residue 13 LEU Chi-restraints excluded: chain AU residue 29 ASN Chi-restraints excluded: chain AU residue 31 LEU Chi-restraints excluded: chain AU residue 48 PHE Chi-restraints excluded: chain AU residue 60 VAL Chi-restraints excluded: chain AU residue 75 VAL Chi-restraints excluded: chain AW residue 48 PHE Chi-restraints excluded: chain AW residue 60 VAL Chi-restraints excluded: chain AW residue 75 VAL Chi-restraints excluded: chain AW residue 153 THR Chi-restraints excluded: chain AY residue 11 VAL Chi-restraints excluded: chain AY residue 33 ASN Chi-restraints excluded: chain AY residue 48 PHE Chi-restraints excluded: chain AY residue 60 VAL Chi-restraints excluded: chain AY residue 75 VAL Chi-restraints excluded: chain AY residue 122 ARG Chi-restraints excluded: chain A0 residue 4 ILE Chi-restraints excluded: chain A0 residue 13 LEU Chi-restraints excluded: chain A0 residue 60 VAL Chi-restraints excluded: chain A0 residue 75 VAL Chi-restraints excluded: chain A0 residue 130 VAL Chi-restraints excluded: chain A0 residue 140 ASN Chi-restraints excluded: chain A2 residue 9 GLN Chi-restraints excluded: chain A2 residue 48 PHE Chi-restraints excluded: chain A2 residue 60 VAL Chi-restraints excluded: chain A2 residue 64 ASP Chi-restraints excluded: chain A2 residue 75 VAL Chi-restraints excluded: chain A2 residue 103 THR Chi-restraints excluded: chain A2 residue 140 ASN Chi-restraints excluded: chain A2 residue 153 THR Chi-restraints excluded: chain A4 residue 4 ILE Chi-restraints excluded: chain A4 residue 11 VAL Chi-restraints excluded: chain A4 residue 13 LEU Chi-restraints excluded: chain A4 residue 33 ASN Chi-restraints excluded: chain A4 residue 48 PHE Chi-restraints excluded: chain A4 residue 60 VAL Chi-restraints excluded: chain A4 residue 75 VAL Chi-restraints excluded: chain A4 residue 103 THR Chi-restraints excluded: chain A4 residue 130 VAL Chi-restraints excluded: chain A4 residue 140 ASN Chi-restraints excluded: chain A6 residue 48 PHE Chi-restraints excluded: chain A6 residue 60 VAL Chi-restraints excluded: chain A6 residue 75 VAL Chi-restraints excluded: chain A6 residue 89 THR Chi-restraints excluded: chain A6 residue 103 THR Chi-restraints excluded: chain A6 residue 107 THR Chi-restraints excluded: chain A8 residue 9 GLN Chi-restraints excluded: chain A8 residue 33 ASN Chi-restraints excluded: chain A8 residue 48 PHE Chi-restraints excluded: chain A8 residue 60 VAL Chi-restraints excluded: chain A8 residue 69 VAL Chi-restraints excluded: chain A8 residue 75 VAL Chi-restraints excluded: chain A8 residue 103 THR Chi-restraints excluded: chain A8 residue 130 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Traceback (most recent call last): File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/build/../modules/phenix/phenix/command_line/real_space_refine.py", line 8, in run_program(real_space_refine.Program) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/iotbx/cli_parser.py", line 946, in run_program task.run() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/phenix/phenix/programs/real_space_refine.py", line 210, in run log = self.logger) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/phenix/phenix/refinement/rsr/wrappers.py", line 58, in __init__ log = log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 306, in __init__ self.caller(self.refine_xyz) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 321, in caller func() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 702, in refine_xyz self.minimization_no_ncs() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/phenix/phenix/refinement/macro_cycle_real_space.py", line 767, in minimization_no_ncs log = self.log) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 51, in __init__ gradients_method = gradients_method) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/mmtbx/refinement/real_space/weight.py", line 87, in __init__ rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 368, in refine rms_angles_limit = rms_angles_limit) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 235, in __init__ weight = weight) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/mmtbx/refinement/real_space/individual_sites.py", line 112, in refine states_collector = self.states_accumulator) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 174, in __init__ exception_handling_params=lbfgs_exception_handling_params) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 278, in run line_search) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/scitbx/lbfgs/__init__.py", line 131, in run_c_plus_plus f, g = target_evaluator.compute_functional_and_gradients() File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/cctbx/maptbx/real_space_refinement_simple.py", line 245, in compute_functional_and_gradients compute_gradients=True) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1525, in energies_sites flags=flags, sites_cart=sites_cart, site_labels=site_labels) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1427, in pair_proxies check_bonded_distance_cutoff(sites_frac=sites_frac) File "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/cctbx_project/cctbx/geometry_restraints/manager.py", line 1308, in check_bonded_distance_cutoff raise RuntimeError(msg) RuntimeError: Bond distance > max_reasonable_bond_distance: 72.1441 > 50: distance: 52 - 57: 29.215 distance: 57 - 58: 16.412 distance: 58 - 61: 46.786 distance: 59 - 60: 11.870 distance: 59 - 71: 42.899 distance: 62 - 63: 15.532 distance: 62 - 64: 16.756 distance: 63 - 65: 13.962 distance: 64 - 66: 19.576 distance: 64 - 67: 40.065 distance: 65 - 66: 4.482 distance: 66 - 68: 44.022 distance: 67 - 69: 15.441 distance: 68 - 70: 48.912 distance: 69 - 70: 28.187 distance: 71 - 72: 40.945 distance: 72 - 75: 20.280 distance: 75 - 76: 18.552 distance: 77 - 78: 40.157 distance: 78 - 79: 50.691 distance: 80 - 81: 39.208 distance: 80 - 86: 56.343 distance: 81 - 84: 39.683 distance: 82 - 83: 61.605 distance: 84 - 85: 55.986 distance: 87 - 88: 39.691 distance: 88 - 89: 40.463 distance: 88 - 91: 30.496 distance: 89 - 93: 38.609 distance: 91 - 92: 11.028 distance: 93 - 94: 53.406 distance: 94 - 95: 55.021 distance: 94 - 97: 41.605 distance: 95 - 100: 41.100 distance: 97 - 98: 41.235 distance: 98 - 99: 48.495 distance: 100 - 101: 28.472 distance: 101 - 102: 40.876 distance: 102 - 109: 40.402 distance: 105 - 106: 38.367 distance: 106 - 107: 40.617 distance: 106 - 108: 39.238 distance: 109 - 110: 41.000 distance: 110 - 111: 12.434 distance: 111 - 112: 11.599 distance: 111 - 116: 27.734 distance: 113 - 114: 11.409 distance: 118 - 123: 39.919 distance: 123 - 124: 40.771 distance: 124 - 125: 40.089 distance: 124 - 127: 24.986 distance: 125 - 126: 40.740 distance: 125 - 130: 37.845 distance: 127 - 128: 7.571 distance: 127 - 129: 12.045 distance: 130 - 131: 3.090 distance: 131 - 132: 40.924 distance: 131 - 134: 38.550 distance: 132 - 141: 34.215 distance: 135 - 136: 57.819 distance: 136 - 137: 38.565 distance: 138 - 140: 41.822