Starting phenix.real_space_refine on Thu Sep 26 16:26:28 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7q2s_13782/09_2024/7q2s_13782.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7q2s_13782/09_2024/7q2s_13782.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.7 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7q2s_13782/09_2024/7q2s_13782.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7q2s_13782/09_2024/7q2s_13782.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7q2s_13782/09_2024/7q2s_13782.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7q2s_13782/09_2024/7q2s_13782.cif" } resolution = 3.7 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= 0.000 sd= 0.002 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 38661 2.51 5 N 11025 2.21 5 O 12495 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 62377 Number of models: 1 Model: "" Number of chains: 2 Chain: "0" Number of atoms: 1206 Number of conformers: 1 Conformer: "" Number of residues, atoms: 153, 1206 Classifications: {'peptide': 153} Link IDs: {'PTRANS': 7, 'TRANS': 145} Chain: "A1" Number of atoms: 67 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 67 Classifications: {'RNA': 3} Modifications used: {'rna3p_pur': 3} Link IDs: {'rna3p': 2} Restraints were copied for chains: D, H, L, P, T, X, d, h, l, p, t, x, A9, 3, 7, A5, B, F, J, N, R, V, Z, b, f, j, n, r, v, z, 1, A3, 5, A7, 9, AB, AD, AF, AH, AJ, AL, AN, AP, AR, AT, AV, AX, AZ, 4, 8, A, E, AI, C, G, M, K, O, S, W, AQ, c, g, k, o, s, w, U, AY, 2, 6, A0, A2, A4, A6, A8, AA, AC, AE, AG, I, AK, AM, AO, Q, AS, AU, AW, Y, a, e, i, m, q, u, y Time building chain proxies: 11.16, per 1000 atoms: 0.18 Number of scatterers: 62377 At special positions: 0 Unit cell: (192.75, 192.75, 117, 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 12495 8.00 N 11025 7.00 C 38661 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: 12.77 Conformation dependent library (CDL) restraints added in 6.0 seconds 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 14504 Finding SS restraints... Secondary structure from input PDB file: 392 helices and 49 sheets defined 58.8% alpha, 2.6% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 16.74 Creating SS restraints... Processing helix chain 'A' and resid 10 through 14 Processing helix chain 'A' and resid 19 through 29 Processing helix chain 'A' and resid 30 through 32 No H-bonds generated for 'chain 'A' and resid 30 through 32' Processing helix chain 'A' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL A 44 " --> pdb=" O ALA A 40 " (cutoff:3.500A) Processing helix chain 'A' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU A 79 " --> pdb=" O VAL A 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE A 87 " --> pdb=" O LEU A 83 " (cutoff:3.500A) Processing helix chain 'A' and resid 92 through 97 Processing helix chain 'A' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG A 112 " --> pdb=" O LEU A 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR A 118 " --> pdb=" O VAL A 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL A 119 " --> pdb=" O ASP A 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU A 131 " --> pdb=" O ASN A 127 " (cutoff:3.500A) Processing helix chain 'A' and resid 142 through 149 removed outlier: 3.664A pdb=" N SER A 146 " --> pdb=" O SER A 142 " (cutoff:3.500A) Processing helix chain 'C' and resid 10 through 14 Processing helix chain 'C' and resid 19 through 29 Processing helix chain 'C' and resid 30 through 32 No H-bonds generated for 'chain 'C' and resid 30 through 32' Processing helix chain 'C' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL C 44 " --> pdb=" O ALA C 40 " (cutoff:3.500A) Processing helix chain 'C' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU C 79 " --> pdb=" O VAL C 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE C 87 " --> pdb=" O LEU C 83 " (cutoff:3.500A) Processing helix chain 'C' and resid 92 through 97 Processing helix chain 'C' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG C 112 " --> pdb=" O LEU C 108 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THR C 118 " --> pdb=" O VAL C 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL C 119 " --> pdb=" O ASP C 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU C 131 " --> pdb=" O ASN C 127 " (cutoff:3.500A) Processing helix chain 'C' and resid 142 through 149 removed outlier: 3.663A pdb=" N SER C 146 " --> pdb=" O SER C 142 " (cutoff:3.500A) Processing helix chain 'E' and resid 10 through 14 Processing helix chain 'E' and resid 19 through 29 Processing helix chain 'E' and resid 30 through 32 No H-bonds generated for 'chain 'E' and resid 30 through 32' Processing helix chain 'E' and resid 37 through 49 removed outlier: 3.679A pdb=" N VAL E 44 " --> pdb=" O ALA E 40 " (cutoff:3.500A) Processing helix chain 'E' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU E 79 " --> pdb=" O VAL E 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE E 87 " --> pdb=" O LEU E 83 " (cutoff:3.500A) Processing helix chain 'E' and resid 92 through 97 Processing helix chain 'E' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG E 112 " --> pdb=" O LEU E 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR E 118 " --> pdb=" O VAL E 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL E 119 " --> pdb=" O ASP E 115 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N GLU E 131 " --> pdb=" O ASN E 127 " (cutoff:3.500A) Processing helix chain 'E' and resid 142 through 149 removed outlier: 3.663A pdb=" N SER E 146 " --> pdb=" O SER E 142 " (cutoff:3.500A) Processing helix chain 'G' and resid 10 through 14 Processing helix chain 'G' and resid 19 through 29 Processing helix chain 'G' and resid 30 through 32 No H-bonds generated for 'chain 'G' and resid 30 through 32' Processing helix chain 'G' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL G 44 " --> pdb=" O ALA G 40 " (cutoff:3.500A) Processing helix chain 'G' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU G 79 " --> pdb=" O VAL G 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE G 87 " --> pdb=" O LEU G 83 " (cutoff:3.500A) Processing helix chain 'G' and resid 92 through 97 Processing helix chain 'G' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG G 112 " --> pdb=" O LEU G 108 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THR G 118 " --> pdb=" O VAL G 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL G 119 " --> pdb=" O ASP G 115 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N GLU G 131 " --> pdb=" O ASN G 127 " (cutoff:3.500A) Processing helix chain 'G' and resid 142 through 149 removed outlier: 3.663A pdb=" N SER G 146 " --> pdb=" O SER G 142 " (cutoff:3.500A) Processing helix chain 'I' and resid 10 through 14 Processing helix chain 'I' and resid 19 through 29 Processing helix chain 'I' and resid 30 through 32 No H-bonds generated for 'chain 'I' and resid 30 through 32' Processing helix chain 'I' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL I 44 " --> pdb=" O ALA I 40 " (cutoff:3.500A) Processing helix chain 'I' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU I 79 " --> pdb=" O VAL I 75 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE I 87 " --> pdb=" O LEU I 83 " (cutoff:3.500A) Processing helix chain 'I' and resid 92 through 97 Processing helix chain 'I' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG I 112 " --> pdb=" O LEU I 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR I 118 " --> pdb=" O VAL I 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL I 119 " --> pdb=" O ASP I 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU I 131 " --> pdb=" O ASN I 127 " (cutoff:3.500A) Processing helix chain 'I' and resid 142 through 149 removed outlier: 3.664A pdb=" N SER I 146 " --> pdb=" O SER I 142 " (cutoff:3.500A) Processing helix chain 'K' and resid 10 through 14 Processing helix chain 'K' and resid 19 through 29 Processing helix chain 'K' and resid 30 through 32 No H-bonds generated for 'chain 'K' and resid 30 through 32' Processing helix chain 'K' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL K 44 " --> pdb=" O ALA K 40 " (cutoff:3.500A) Processing helix chain 'K' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU K 79 " --> pdb=" O VAL K 75 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE K 87 " --> pdb=" O LEU K 83 " (cutoff:3.500A) Processing helix chain 'K' and resid 92 through 97 Processing helix chain 'K' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG K 112 " --> pdb=" O LEU K 108 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THR K 118 " --> pdb=" O VAL K 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL K 119 " --> pdb=" O ASP K 115 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N GLU K 131 " --> pdb=" O ASN K 127 " (cutoff:3.500A) Processing helix chain 'K' and resid 142 through 149 removed outlier: 3.664A pdb=" N SER K 146 " --> pdb=" O SER K 142 " (cutoff:3.500A) Processing helix chain 'M' and resid 10 through 14 Processing helix chain 'M' and resid 19 through 29 Processing helix chain 'M' and resid 30 through 32 No H-bonds generated for 'chain 'M' and resid 30 through 32' Processing helix chain 'M' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL M 44 " --> pdb=" O ALA M 40 " (cutoff:3.500A) Processing helix chain 'M' and resid 75 through 87 removed outlier: 4.297A pdb=" N LEU M 79 " --> pdb=" O VAL M 75 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE M 87 " --> pdb=" O LEU M 83 " (cutoff:3.500A) Processing helix chain 'M' and resid 92 through 97 Processing helix chain 'M' and resid 103 through 133 removed outlier: 3.627A pdb=" N ARG M 112 " --> pdb=" O LEU M 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR M 118 " --> pdb=" O VAL M 114 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N VAL M 119 " --> pdb=" O ASP M 115 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N GLU M 131 " --> pdb=" O ASN M 127 " (cutoff:3.500A) Processing helix chain 'M' and resid 142 through 149 removed outlier: 3.664A pdb=" N SER M 146 " --> pdb=" O SER M 142 " (cutoff:3.500A) Processing helix chain 'O' and resid 10 through 14 Processing helix chain 'O' and resid 19 through 29 Processing helix chain 'O' and resid 30 through 32 No H-bonds generated for 'chain 'O' and resid 30 through 32' Processing helix chain 'O' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL O 44 " --> pdb=" O ALA O 40 " (cutoff:3.500A) Processing helix chain 'O' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU O 79 " --> pdb=" O VAL O 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE O 87 " --> pdb=" O LEU O 83 " (cutoff:3.500A) Processing helix chain 'O' and resid 92 through 97 Processing helix chain 'O' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG O 112 " --> pdb=" O LEU O 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR O 118 " --> pdb=" O VAL O 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL O 119 " --> pdb=" O ASP O 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU O 131 " --> pdb=" O ASN O 127 " (cutoff:3.500A) Processing helix chain 'O' and resid 142 through 149 removed outlier: 3.663A pdb=" N SER O 146 " --> pdb=" O SER O 142 " (cutoff:3.500A) Processing helix chain 'Q' and resid 10 through 14 Processing helix chain 'Q' and resid 19 through 29 Processing helix chain 'Q' and resid 30 through 32 No H-bonds generated for 'chain 'Q' and resid 30 through 32' Processing helix chain 'Q' and resid 37 through 49 removed outlier: 3.679A pdb=" N VAL Q 44 " --> pdb=" O ALA Q 40 " (cutoff:3.500A) Processing helix chain 'Q' and resid 75 through 87 removed outlier: 4.297A pdb=" N LEU Q 79 " --> pdb=" O VAL Q 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE Q 87 " --> pdb=" O LEU Q 83 " (cutoff:3.500A) Processing helix chain 'Q' and resid 92 through 97 Processing helix chain 'Q' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG Q 112 " --> pdb=" O LEU Q 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR Q 118 " --> pdb=" O VAL Q 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL Q 119 " --> pdb=" O ASP Q 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU Q 131 " --> pdb=" O ASN Q 127 " (cutoff:3.500A) Processing helix chain 'Q' and resid 142 through 149 removed outlier: 3.664A pdb=" N SER Q 146 " --> pdb=" O SER Q 142 " (cutoff:3.500A) Processing helix chain 'S' and resid 10 through 14 Processing helix chain 'S' and resid 19 through 29 Processing helix chain 'S' and resid 30 through 32 No H-bonds generated for 'chain 'S' and resid 30 through 32' Processing helix chain 'S' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL S 44 " --> pdb=" O ALA S 40 " (cutoff:3.500A) Processing helix chain 'S' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU S 79 " --> pdb=" O VAL S 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE S 87 " --> pdb=" O LEU S 83 " (cutoff:3.500A) Processing helix chain 'S' and resid 92 through 97 Processing helix chain 'S' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG S 112 " --> pdb=" O LEU S 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR S 118 " --> pdb=" O VAL S 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL S 119 " --> pdb=" O ASP S 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU S 131 " --> pdb=" O ASN S 127 " (cutoff:3.500A) Processing helix chain 'S' and resid 142 through 149 removed outlier: 3.664A pdb=" N SER S 146 " --> pdb=" O SER S 142 " (cutoff:3.500A) Processing helix chain 'U' and resid 10 through 14 Processing helix chain 'U' and resid 19 through 29 Processing helix chain 'U' and resid 30 through 32 No H-bonds generated for 'chain 'U' and resid 30 through 32' Processing helix chain 'U' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL U 44 " --> pdb=" O ALA U 40 " (cutoff:3.500A) Processing helix chain 'U' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU U 79 " --> pdb=" O VAL U 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE U 87 " --> pdb=" O LEU U 83 " (cutoff:3.500A) Processing helix chain 'U' and resid 92 through 97 Processing helix chain 'U' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG U 112 " --> pdb=" O LEU U 108 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THR U 118 " --> pdb=" O VAL U 114 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N VAL U 119 " --> pdb=" O ASP U 115 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N GLU U 131 " --> pdb=" O ASN U 127 " (cutoff:3.500A) Processing helix chain 'U' and resid 142 through 149 removed outlier: 3.663A pdb=" N SER U 146 " --> pdb=" O SER U 142 " (cutoff:3.500A) Processing helix chain 'W' and resid 10 through 14 Processing helix chain 'W' and resid 19 through 29 Processing helix chain 'W' and resid 30 through 32 No H-bonds generated for 'chain 'W' and resid 30 through 32' Processing helix chain 'W' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL W 44 " --> pdb=" O ALA W 40 " (cutoff:3.500A) Processing helix chain 'W' and resid 75 through 87 removed outlier: 4.297A pdb=" N LEU W 79 " --> pdb=" O VAL W 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE W 87 " --> pdb=" O LEU W 83 " (cutoff:3.500A) Processing helix chain 'W' and resid 92 through 97 Processing helix chain 'W' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG W 112 " --> pdb=" O LEU W 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR W 118 " --> pdb=" O VAL W 114 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N VAL W 119 " --> pdb=" O ASP W 115 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N GLU W 131 " --> pdb=" O ASN W 127 " (cutoff:3.500A) Processing helix chain 'W' and resid 142 through 149 removed outlier: 3.664A pdb=" N SER W 146 " --> pdb=" O SER W 142 " (cutoff:3.500A) Processing helix chain 'Y' and resid 10 through 14 Processing helix chain 'Y' and resid 19 through 29 Processing helix chain 'Y' and resid 30 through 32 No H-bonds generated for 'chain 'Y' and resid 30 through 32' Processing helix chain 'Y' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL Y 44 " --> pdb=" O ALA Y 40 " (cutoff:3.500A) Processing helix chain 'Y' and resid 75 through 87 removed outlier: 4.297A pdb=" N LEU Y 79 " --> pdb=" O VAL Y 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE Y 87 " --> pdb=" O LEU Y 83 " (cutoff:3.500A) Processing helix chain 'Y' and resid 92 through 97 Processing helix chain 'Y' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG Y 112 " --> pdb=" O LEU Y 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR Y 118 " --> pdb=" O VAL Y 114 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N VAL Y 119 " --> pdb=" O ASP Y 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU Y 131 " --> pdb=" O ASN Y 127 " (cutoff:3.500A) Processing helix chain 'Y' and resid 142 through 149 removed outlier: 3.663A pdb=" N SER Y 146 " --> pdb=" O SER Y 142 " (cutoff:3.500A) Processing helix chain '0' and resid 10 through 14 Processing helix chain '0' and resid 19 through 29 Processing helix chain '0' and resid 30 through 32 No H-bonds generated for 'chain '0' and resid 30 through 32' Processing helix chain '0' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL 0 44 " --> pdb=" O ALA 0 40 " (cutoff:3.500A) Processing helix chain '0' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU 0 79 " --> pdb=" O VAL 0 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE 0 87 " --> pdb=" O LEU 0 83 " (cutoff:3.500A) Processing helix chain '0' and resid 92 through 97 Processing helix chain '0' and resid 103 through 133 removed outlier: 3.629A pdb=" N ARG 0 112 " --> pdb=" O LEU 0 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR 0 118 " --> pdb=" O VAL 0 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL 0 119 " --> pdb=" O ASP 0 115 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N GLU 0 131 " --> pdb=" O ASN 0 127 " (cutoff:3.500A) Processing helix chain '0' and resid 142 through 149 removed outlier: 3.664A pdb=" N SER 0 146 " --> pdb=" O SER 0 142 " (cutoff:3.500A) Processing helix chain '2' and resid 10 through 14 Processing helix chain '2' and resid 19 through 29 Processing helix chain '2' and resid 30 through 32 No H-bonds generated for 'chain '2' and resid 30 through 32' Processing helix chain '2' and resid 37 through 49 removed outlier: 3.679A pdb=" N VAL 2 44 " --> pdb=" O ALA 2 40 " (cutoff:3.500A) Processing helix chain '2' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU 2 79 " --> pdb=" O VAL 2 75 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE 2 87 " --> pdb=" O LEU 2 83 " (cutoff:3.500A) Processing helix chain '2' and resid 92 through 97 Processing helix chain '2' and resid 103 through 133 removed outlier: 3.629A pdb=" N ARG 2 112 " --> pdb=" O LEU 2 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR 2 118 " --> pdb=" O VAL 2 114 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N VAL 2 119 " --> pdb=" O ASP 2 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU 2 131 " --> pdb=" O ASN 2 127 " (cutoff:3.500A) Processing helix chain '2' and resid 142 through 149 removed outlier: 3.664A pdb=" N SER 2 146 " --> pdb=" O SER 2 142 " (cutoff:3.500A) Processing helix chain '4' and resid 10 through 14 Processing helix chain '4' and resid 19 through 29 Processing helix chain '4' and resid 30 through 32 No H-bonds generated for 'chain '4' and resid 30 through 32' Processing helix chain '4' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL 4 44 " --> pdb=" O ALA 4 40 " (cutoff:3.500A) Processing helix chain '4' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU 4 79 " --> pdb=" O VAL 4 75 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE 4 87 " --> pdb=" O LEU 4 83 " (cutoff:3.500A) Processing helix chain '4' and resid 92 through 97 Processing helix chain '4' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG 4 112 " --> pdb=" O LEU 4 108 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THR 4 118 " --> pdb=" O VAL 4 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL 4 119 " --> pdb=" O ASP 4 115 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N GLU 4 131 " --> pdb=" O ASN 4 127 " (cutoff:3.500A) Processing helix chain '4' and resid 142 through 149 removed outlier: 3.663A pdb=" N SER 4 146 " --> pdb=" O SER 4 142 " (cutoff:3.500A) Processing helix chain '6' and resid 10 through 14 Processing helix chain '6' and resid 19 through 29 Processing helix chain '6' and resid 30 through 32 No H-bonds generated for 'chain '6' and resid 30 through 32' Processing helix chain '6' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL 6 44 " --> pdb=" O ALA 6 40 " (cutoff:3.500A) Processing helix chain '6' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU 6 79 " --> pdb=" O VAL 6 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE 6 87 " --> pdb=" O LEU 6 83 " (cutoff:3.500A) Processing helix chain '6' and resid 92 through 97 Processing helix chain '6' and resid 103 through 133 removed outlier: 3.629A pdb=" N ARG 6 112 " --> pdb=" O LEU 6 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR 6 118 " --> pdb=" O VAL 6 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL 6 119 " --> pdb=" O ASP 6 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU 6 131 " --> pdb=" O ASN 6 127 " (cutoff:3.500A) Processing helix chain '6' and resid 142 through 149 removed outlier: 3.663A pdb=" N SER 6 146 " --> pdb=" O SER 6 142 " (cutoff:3.500A) Processing helix chain '8' and resid 10 through 14 Processing helix chain '8' and resid 19 through 29 Processing helix chain '8' and resid 30 through 32 No H-bonds generated for 'chain '8' and resid 30 through 32' Processing helix chain '8' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL 8 44 " --> pdb=" O ALA 8 40 " (cutoff:3.500A) Processing helix chain '8' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU 8 79 " --> pdb=" O VAL 8 75 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE 8 87 " --> pdb=" O LEU 8 83 " (cutoff:3.500A) Processing helix chain '8' and resid 92 through 97 Processing helix chain '8' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG 8 112 " --> pdb=" O LEU 8 108 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THR 8 118 " --> pdb=" O VAL 8 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL 8 119 " --> pdb=" O ASP 8 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU 8 131 " --> pdb=" O ASN 8 127 " (cutoff:3.500A) Processing helix chain '8' and resid 142 through 149 removed outlier: 3.663A pdb=" N SER 8 146 " --> pdb=" O SER 8 142 " (cutoff:3.500A) Processing helix chain 'a' and resid 10 through 14 Processing helix chain 'a' and resid 19 through 29 Processing helix chain 'a' and resid 30 through 32 No H-bonds generated for 'chain 'a' and resid 30 through 32' Processing helix chain 'a' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL a 44 " --> pdb=" O ALA a 40 " (cutoff:3.500A) Processing helix chain 'a' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU a 79 " --> pdb=" O VAL a 75 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE a 87 " --> pdb=" O LEU a 83 " (cutoff:3.500A) Processing helix chain 'a' and resid 92 through 97 Processing helix chain 'a' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG a 112 " --> pdb=" O LEU a 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR a 118 " --> pdb=" O VAL a 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL a 119 " --> pdb=" O ASP a 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU a 131 " --> pdb=" O ASN a 127 " (cutoff:3.500A) Processing helix chain 'a' and resid 142 through 149 removed outlier: 3.664A pdb=" N SER a 146 " --> pdb=" O SER a 142 " (cutoff:3.500A) Processing helix chain 'c' and resid 10 through 14 Processing helix chain 'c' and resid 19 through 29 Processing helix chain 'c' and resid 30 through 32 No H-bonds generated for 'chain 'c' and resid 30 through 32' Processing helix chain 'c' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL c 44 " --> pdb=" O ALA c 40 " (cutoff:3.500A) Processing helix chain 'c' and resid 75 through 87 removed outlier: 4.297A pdb=" N LEU c 79 " --> pdb=" O VAL c 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE c 87 " --> pdb=" O LEU c 83 " (cutoff:3.500A) Processing helix chain 'c' and resid 92 through 97 Processing helix chain 'c' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG c 112 " --> pdb=" O LEU c 108 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THR c 118 " --> pdb=" O VAL c 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL c 119 " --> pdb=" O ASP c 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU c 131 " --> pdb=" O ASN c 127 " (cutoff:3.500A) Processing helix chain 'c' and resid 142 through 149 removed outlier: 3.663A pdb=" N SER c 146 " --> pdb=" O SER c 142 " (cutoff:3.500A) Processing helix chain 'e' and resid 10 through 14 Processing helix chain 'e' and resid 19 through 29 Processing helix chain 'e' and resid 30 through 32 No H-bonds generated for 'chain 'e' and resid 30 through 32' Processing helix chain 'e' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL e 44 " --> pdb=" O ALA e 40 " (cutoff:3.500A) Processing helix chain 'e' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU e 79 " --> pdb=" O VAL e 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE e 87 " --> pdb=" O LEU e 83 " (cutoff:3.500A) Processing helix chain 'e' and resid 92 through 97 Processing helix chain 'e' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG e 112 " --> pdb=" O LEU e 108 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THR e 118 " --> pdb=" O VAL e 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL e 119 " --> pdb=" O ASP e 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU e 131 " --> pdb=" O ASN e 127 " (cutoff:3.500A) Processing helix chain 'e' and resid 142 through 149 removed outlier: 3.664A pdb=" N SER e 146 " --> pdb=" O SER e 142 " (cutoff:3.500A) Processing helix chain 'g' and resid 10 through 14 Processing helix chain 'g' and resid 19 through 29 Processing helix chain 'g' and resid 30 through 32 No H-bonds generated for 'chain 'g' and resid 30 through 32' Processing helix chain 'g' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL g 44 " --> pdb=" O ALA g 40 " (cutoff:3.500A) Processing helix chain 'g' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU g 79 " --> pdb=" O VAL g 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE g 87 " --> pdb=" O LEU g 83 " (cutoff:3.500A) Processing helix chain 'g' and resid 92 through 97 Processing helix chain 'g' and resid 103 through 133 removed outlier: 3.629A pdb=" N ARG g 112 " --> pdb=" O LEU g 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR g 118 " --> pdb=" O VAL g 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL g 119 " --> pdb=" O ASP g 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU g 131 " --> pdb=" O ASN g 127 " (cutoff:3.500A) Processing helix chain 'g' and resid 142 through 149 removed outlier: 3.663A pdb=" N SER g 146 " --> pdb=" O SER g 142 " (cutoff:3.500A) Processing helix chain 'i' and resid 10 through 14 Processing helix chain 'i' and resid 19 through 29 Processing helix chain 'i' and resid 30 through 32 No H-bonds generated for 'chain 'i' and resid 30 through 32' Processing helix chain 'i' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL i 44 " --> pdb=" O ALA i 40 " (cutoff:3.500A) Processing helix chain 'i' and resid 75 through 87 removed outlier: 4.297A pdb=" N LEU i 79 " --> pdb=" O VAL i 75 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE i 87 " --> pdb=" O LEU i 83 " (cutoff:3.500A) Processing helix chain 'i' and resid 92 through 97 Processing helix chain 'i' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG i 112 " --> pdb=" O LEU i 108 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THR i 118 " --> pdb=" O VAL i 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL i 119 " --> pdb=" O ASP i 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU i 131 " --> pdb=" O ASN i 127 " (cutoff:3.500A) Processing helix chain 'i' and resid 142 through 149 removed outlier: 3.664A pdb=" N SER i 146 " --> pdb=" O SER i 142 " (cutoff:3.500A) Processing helix chain 'k' and resid 10 through 14 Processing helix chain 'k' and resid 19 through 29 Processing helix chain 'k' and resid 30 through 32 No H-bonds generated for 'chain 'k' and resid 30 through 32' Processing helix chain 'k' and resid 37 through 49 removed outlier: 3.679A pdb=" N VAL k 44 " --> pdb=" O ALA k 40 " (cutoff:3.500A) Processing helix chain 'k' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU k 79 " --> pdb=" O VAL k 75 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE k 87 " --> pdb=" O LEU k 83 " (cutoff:3.500A) Processing helix chain 'k' and resid 92 through 97 Processing helix chain 'k' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG k 112 " --> pdb=" O LEU k 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR k 118 " --> pdb=" O VAL k 114 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N VAL k 119 " --> pdb=" O ASP k 115 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N GLU k 131 " --> pdb=" O ASN k 127 " (cutoff:3.500A) Processing helix chain 'k' and resid 142 through 149 removed outlier: 3.663A pdb=" N SER k 146 " --> pdb=" O SER k 142 " (cutoff:3.500A) Processing helix chain 'm' and resid 10 through 14 Processing helix chain 'm' and resid 19 through 29 Processing helix chain 'm' and resid 30 through 32 No H-bonds generated for 'chain 'm' and resid 30 through 32' Processing helix chain 'm' and resid 37 through 49 removed outlier: 3.679A pdb=" N VAL m 44 " --> pdb=" O ALA m 40 " (cutoff:3.500A) Processing helix chain 'm' and resid 75 through 87 removed outlier: 4.297A pdb=" N LEU m 79 " --> pdb=" O VAL m 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE m 87 " --> pdb=" O LEU m 83 " (cutoff:3.500A) Processing helix chain 'm' and resid 92 through 97 Processing helix chain 'm' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG m 112 " --> pdb=" O LEU m 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR m 118 " --> pdb=" O VAL m 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL m 119 " --> pdb=" O ASP m 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU m 131 " --> pdb=" O ASN m 127 " (cutoff:3.500A) Processing helix chain 'm' and resid 142 through 149 removed outlier: 3.663A pdb=" N SER m 146 " --> pdb=" O SER m 142 " (cutoff:3.500A) Processing helix chain 'o' and resid 10 through 14 Processing helix chain 'o' and resid 19 through 29 Processing helix chain 'o' and resid 30 through 32 No H-bonds generated for 'chain 'o' and resid 30 through 32' Processing helix chain 'o' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL o 44 " --> pdb=" O ALA o 40 " (cutoff:3.500A) Processing helix chain 'o' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU o 79 " --> pdb=" O VAL o 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE o 87 " --> pdb=" O LEU o 83 " (cutoff:3.500A) Processing helix chain 'o' and resid 92 through 97 Processing helix chain 'o' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG o 112 " --> pdb=" O LEU o 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR o 118 " --> pdb=" O VAL o 114 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N VAL o 119 " --> pdb=" O ASP o 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU o 131 " --> pdb=" O ASN o 127 " (cutoff:3.500A) Processing helix chain 'o' and resid 142 through 149 removed outlier: 3.664A pdb=" N SER o 146 " --> pdb=" O SER o 142 " (cutoff:3.500A) Processing helix chain 'q' and resid 10 through 14 Processing helix chain 'q' and resid 19 through 29 Processing helix chain 'q' and resid 30 through 32 No H-bonds generated for 'chain 'q' and resid 30 through 32' Processing helix chain 'q' and resid 37 through 49 removed outlier: 3.679A pdb=" N VAL q 44 " --> pdb=" O ALA q 40 " (cutoff:3.500A) Processing helix chain 'q' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU q 79 " --> pdb=" O VAL q 75 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE q 87 " --> pdb=" O LEU q 83 " (cutoff:3.500A) Processing helix chain 'q' and resid 92 through 97 Processing helix chain 'q' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG q 112 " --> pdb=" O LEU q 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR q 118 " --> pdb=" O VAL q 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL q 119 " --> pdb=" O ASP q 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU q 131 " --> pdb=" O ASN q 127 " (cutoff:3.500A) Processing helix chain 'q' and resid 142 through 149 removed outlier: 3.664A pdb=" N SER q 146 " --> pdb=" O SER q 142 " (cutoff:3.500A) Processing helix chain 's' and resid 10 through 14 Processing helix chain 's' and resid 19 through 29 Processing helix chain 's' and resid 30 through 32 No H-bonds generated for 'chain 's' and resid 30 through 32' Processing helix chain 's' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL s 44 " --> pdb=" O ALA s 40 " (cutoff:3.500A) Processing helix chain 's' and resid 75 through 87 removed outlier: 4.297A pdb=" N LEU s 79 " --> pdb=" O VAL s 75 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE s 87 " --> pdb=" O LEU s 83 " (cutoff:3.500A) Processing helix chain 's' and resid 92 through 97 Processing helix chain 's' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG s 112 " --> pdb=" O LEU s 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR s 118 " --> pdb=" O VAL s 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL s 119 " --> pdb=" O ASP s 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU s 131 " --> pdb=" O ASN s 127 " (cutoff:3.500A) Processing helix chain 's' and resid 142 through 149 removed outlier: 3.664A pdb=" N SER s 146 " --> pdb=" O SER s 142 " (cutoff:3.500A) Processing helix chain 'u' and resid 10 through 14 Processing helix chain 'u' and resid 19 through 29 Processing helix chain 'u' and resid 30 through 32 No H-bonds generated for 'chain 'u' and resid 30 through 32' Processing helix chain 'u' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL u 44 " --> pdb=" O ALA u 40 " (cutoff:3.500A) Processing helix chain 'u' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEU u 79 " --> pdb=" O VAL u 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE u 87 " --> pdb=" O LEU u 83 " (cutoff:3.500A) Processing helix chain 'u' and resid 92 through 97 Processing helix chain 'u' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG u 112 " --> pdb=" O LEU u 108 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THR u 118 " --> pdb=" O VAL u 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL u 119 " --> pdb=" O ASP u 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU u 131 " --> pdb=" O ASN u 127 " (cutoff:3.500A) Processing helix chain 'u' and resid 142 through 149 removed outlier: 3.663A pdb=" N SER u 146 " --> pdb=" O SER u 142 " (cutoff:3.500A) Processing helix chain 'w' and resid 10 through 14 Processing helix chain 'w' and resid 19 through 29 Processing helix chain 'w' and resid 30 through 32 No H-bonds generated for 'chain 'w' and resid 30 through 32' Processing helix chain 'w' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL w 44 " --> pdb=" O ALA w 40 " (cutoff:3.500A) Processing helix chain 'w' and resid 75 through 87 removed outlier: 4.297A pdb=" N LEU w 79 " --> pdb=" O VAL w 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHE w 87 " --> pdb=" O LEU w 83 " (cutoff:3.500A) Processing helix chain 'w' and resid 92 through 97 Processing helix chain 'w' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG w 112 " --> pdb=" O LEU w 108 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THR w 118 " --> pdb=" O VAL w 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL w 119 " --> pdb=" O ASP w 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU w 131 " --> pdb=" O ASN w 127 " (cutoff:3.500A) Processing helix chain 'w' and resid 142 through 149 removed outlier: 3.664A pdb=" N SER w 146 " --> pdb=" O SER w 142 " (cutoff:3.500A) Processing helix chain 'y' and resid 10 through 14 Processing helix chain 'y' and resid 19 through 29 Processing helix chain 'y' and resid 30 through 32 No H-bonds generated for 'chain 'y' and resid 30 through 32' Processing helix chain 'y' and resid 37 through 49 removed outlier: 3.678A pdb=" N VAL y 44 " --> pdb=" O ALA y 40 " (cutoff:3.500A) Processing helix chain 'y' and resid 75 through 87 removed outlier: 4.297A pdb=" N LEU y 79 " --> pdb=" O VAL y 75 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHE y 87 " --> pdb=" O LEU y 83 " (cutoff:3.500A) Processing helix chain 'y' and resid 92 through 97 Processing helix chain 'y' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARG y 112 " --> pdb=" O LEU y 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THR y 118 " --> pdb=" O VAL y 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VAL y 119 " --> pdb=" O ASP y 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLU y 131 " --> pdb=" O ASN y 127 " (cutoff:3.500A) Processing helix chain 'y' and resid 142 through 149 removed outlier: 3.663A pdb=" N SER y 146 " --> pdb=" O SER y 142 " (cutoff:3.500A) Processing helix chain 'AA' and resid 10 through 14 Processing helix chain 'AA' and resid 19 through 29 Processing helix chain 'AA' and resid 30 through 32 No H-bonds generated for 'chain 'AA' and resid 30 through 32' Processing helix chain 'AA' and resid 37 through 49 removed outlier: 3.679A pdb=" N VALAA 44 " --> pdb=" O ALAAA 40 " (cutoff:3.500A) Processing helix chain 'AA' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEUAA 79 " --> pdb=" O VALAA 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHEAA 87 " --> pdb=" O LEUAA 83 " (cutoff:3.500A) Processing helix chain 'AA' and resid 92 through 97 Processing helix chain 'AA' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARGAA 112 " --> pdb=" O LEUAA 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THRAA 118 " --> pdb=" O VALAA 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VALAA 119 " --> pdb=" O ASPAA 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLUAA 131 " --> pdb=" O ASNAA 127 " (cutoff:3.500A) Processing helix chain 'AA' and resid 142 through 149 removed outlier: 3.664A pdb=" N SERAA 146 " --> pdb=" O SERAA 142 " (cutoff:3.500A) Processing helix chain 'AC' and resid 10 through 14 Processing helix chain 'AC' and resid 19 through 29 Processing helix chain 'AC' and resid 30 through 32 No H-bonds generated for 'chain 'AC' and resid 30 through 32' Processing helix chain 'AC' and resid 37 through 49 removed outlier: 3.678A pdb=" N VALAC 44 " --> pdb=" O ALAAC 40 " (cutoff:3.500A) Processing helix chain 'AC' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEUAC 79 " --> pdb=" O VALAC 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHEAC 87 " --> pdb=" O LEUAC 83 " (cutoff:3.500A) Processing helix chain 'AC' and resid 92 through 97 Processing helix chain 'AC' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARGAC 112 " --> pdb=" O LEUAC 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THRAC 118 " --> pdb=" O VALAC 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VALAC 119 " --> pdb=" O ASPAC 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLUAC 131 " --> pdb=" O ASNAC 127 " (cutoff:3.500A) Processing helix chain 'AC' and resid 142 through 149 removed outlier: 3.663A pdb=" N SERAC 146 " --> pdb=" O SERAC 142 " (cutoff:3.500A) Processing helix chain 'AE' and resid 10 through 14 Processing helix chain 'AE' and resid 19 through 29 Processing helix chain 'AE' and resid 30 through 32 No H-bonds generated for 'chain 'AE' and resid 30 through 32' Processing helix chain 'AE' and resid 37 through 49 removed outlier: 3.678A pdb=" N VALAE 44 " --> pdb=" O ALAAE 40 " (cutoff:3.500A) Processing helix chain 'AE' and resid 75 through 87 removed outlier: 4.297A pdb=" N LEUAE 79 " --> pdb=" O VALAE 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHEAE 87 " --> pdb=" O LEUAE 83 " (cutoff:3.500A) Processing helix chain 'AE' and resid 92 through 97 Processing helix chain 'AE' and resid 103 through 133 removed outlier: 3.629A pdb=" N ARGAE 112 " --> pdb=" O LEUAE 108 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THRAE 118 " --> pdb=" O VALAE 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VALAE 119 " --> pdb=" O ASPAE 115 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N GLUAE 131 " --> pdb=" O ASNAE 127 " (cutoff:3.500A) Processing helix chain 'AE' and resid 142 through 149 removed outlier: 3.663A pdb=" N SERAE 146 " --> pdb=" O SERAE 142 " (cutoff:3.500A) Processing helix chain 'AG' and resid 10 through 14 Processing helix chain 'AG' and resid 19 through 29 Processing helix chain 'AG' and resid 30 through 32 No H-bonds generated for 'chain 'AG' and resid 30 through 32' Processing helix chain 'AG' and resid 37 through 49 removed outlier: 3.678A pdb=" N VALAG 44 " --> pdb=" O ALAAG 40 " (cutoff:3.500A) Processing helix chain 'AG' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEUAG 79 " --> pdb=" O VALAG 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHEAG 87 " --> pdb=" O LEUAG 83 " (cutoff:3.500A) Processing helix chain 'AG' and resid 92 through 97 Processing helix chain 'AG' and resid 103 through 133 removed outlier: 3.629A pdb=" N ARGAG 112 " --> pdb=" O LEUAG 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THRAG 118 " --> pdb=" O VALAG 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VALAG 119 " --> pdb=" O ASPAG 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLUAG 131 " --> pdb=" O ASNAG 127 " (cutoff:3.500A) Processing helix chain 'AG' and resid 142 through 149 removed outlier: 3.664A pdb=" N SERAG 146 " --> pdb=" O SERAG 142 " (cutoff:3.500A) Processing helix chain 'AI' and resid 10 through 14 Processing helix chain 'AI' and resid 19 through 29 Processing helix chain 'AI' and resid 30 through 32 No H-bonds generated for 'chain 'AI' and resid 30 through 32' Processing helix chain 'AI' and resid 37 through 49 removed outlier: 3.677A pdb=" N VALAI 44 " --> pdb=" O ALAAI 40 " (cutoff:3.500A) Processing helix chain 'AI' and resid 75 through 87 removed outlier: 4.297A pdb=" N LEUAI 79 " --> pdb=" O VALAI 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHEAI 87 " --> pdb=" O LEUAI 83 " (cutoff:3.500A) Processing helix chain 'AI' and resid 92 through 97 Processing helix chain 'AI' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARGAI 112 " --> pdb=" O LEUAI 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THRAI 118 " --> pdb=" O VALAI 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VALAI 119 " --> pdb=" O ASPAI 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLUAI 131 " --> pdb=" O ASNAI 127 " (cutoff:3.500A) Processing helix chain 'AI' and resid 142 through 149 removed outlier: 3.664A pdb=" N SERAI 146 " --> pdb=" O SERAI 142 " (cutoff:3.500A) Processing helix chain 'AK' and resid 10 through 14 Processing helix chain 'AK' and resid 19 through 29 Processing helix chain 'AK' and resid 30 through 32 No H-bonds generated for 'chain 'AK' and resid 30 through 32' Processing helix chain 'AK' and resid 37 through 49 removed outlier: 3.678A pdb=" N VALAK 44 " --> pdb=" O ALAAK 40 " (cutoff:3.500A) Processing helix chain 'AK' and resid 75 through 87 removed outlier: 4.297A pdb=" N LEUAK 79 " --> pdb=" O VALAK 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHEAK 87 " --> pdb=" O LEUAK 83 " (cutoff:3.500A) Processing helix chain 'AK' and resid 92 through 97 Processing helix chain 'AK' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARGAK 112 " --> pdb=" O LEUAK 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THRAK 118 " --> pdb=" O VALAK 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VALAK 119 " --> pdb=" O ASPAK 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLUAK 131 " --> pdb=" O ASNAK 127 " (cutoff:3.500A) Processing helix chain 'AK' and resid 142 through 149 removed outlier: 3.663A pdb=" N SERAK 146 " --> pdb=" O SERAK 142 " (cutoff:3.500A) Processing helix chain 'AM' and resid 10 through 14 Processing helix chain 'AM' and resid 19 through 29 Processing helix chain 'AM' and resid 30 through 32 No H-bonds generated for 'chain 'AM' and resid 30 through 32' Processing helix chain 'AM' and resid 37 through 49 removed outlier: 3.678A pdb=" N VALAM 44 " --> pdb=" O ALAAM 40 " (cutoff:3.500A) Processing helix chain 'AM' and resid 75 through 87 removed outlier: 4.297A pdb=" N LEUAM 79 " --> pdb=" O VALAM 75 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHEAM 87 " --> pdb=" O LEUAM 83 " (cutoff:3.500A) Processing helix chain 'AM' and resid 92 through 97 Processing helix chain 'AM' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARGAM 112 " --> pdb=" O LEUAM 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THRAM 118 " --> pdb=" O VALAM 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VALAM 119 " --> pdb=" O ASPAM 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLUAM 131 " --> pdb=" O ASNAM 127 " (cutoff:3.500A) Processing helix chain 'AM' and resid 142 through 149 removed outlier: 3.663A pdb=" N SERAM 146 " --> pdb=" O SERAM 142 " (cutoff:3.500A) Processing helix chain 'AO' and resid 10 through 14 Processing helix chain 'AO' and resid 19 through 29 Processing helix chain 'AO' and resid 30 through 32 No H-bonds generated for 'chain 'AO' and resid 30 through 32' Processing helix chain 'AO' and resid 37 through 49 removed outlier: 3.678A pdb=" N VALAO 44 " --> pdb=" O ALAAO 40 " (cutoff:3.500A) Processing helix chain 'AO' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEUAO 79 " --> pdb=" O VALAO 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHEAO 87 " --> pdb=" O LEUAO 83 " (cutoff:3.500A) Processing helix chain 'AO' and resid 92 through 97 Processing helix chain 'AO' and resid 103 through 133 removed outlier: 3.629A pdb=" N ARGAO 112 " --> pdb=" O LEUAO 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THRAO 118 " --> pdb=" O VALAO 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VALAO 119 " --> pdb=" O ASPAO 115 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N GLUAO 131 " --> pdb=" O ASNAO 127 " (cutoff:3.500A) Processing helix chain 'AO' and resid 142 through 149 removed outlier: 3.664A pdb=" N SERAO 146 " --> pdb=" O SERAO 142 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 10 through 14 Processing helix chain 'AQ' and resid 19 through 29 Processing helix chain 'AQ' and resid 30 through 32 No H-bonds generated for 'chain 'AQ' and resid 30 through 32' Processing helix chain 'AQ' and resid 37 through 49 removed outlier: 3.678A pdb=" N VALAQ 44 " --> pdb=" O ALAAQ 40 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEUAQ 79 " --> pdb=" O VALAQ 75 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N PHEAQ 87 " --> pdb=" O LEUAQ 83 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 92 through 97 Processing helix chain 'AQ' and resid 103 through 133 removed outlier: 3.629A pdb=" N ARGAQ 112 " --> pdb=" O LEUAQ 108 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THRAQ 118 " --> pdb=" O VALAQ 114 " (cutoff:3.500A) removed outlier: 4.253A pdb=" N VALAQ 119 " --> pdb=" O ASPAQ 115 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N GLUAQ 131 " --> pdb=" O ASNAQ 127 " (cutoff:3.500A) Processing helix chain 'AQ' and resid 142 through 149 removed outlier: 3.663A pdb=" N SERAQ 146 " --> pdb=" O SERAQ 142 " (cutoff:3.500A) Processing helix chain 'AS' and resid 10 through 14 Processing helix chain 'AS' and resid 19 through 29 Processing helix chain 'AS' and resid 30 through 32 No H-bonds generated for 'chain 'AS' and resid 30 through 32' Processing helix chain 'AS' and resid 37 through 49 removed outlier: 3.678A pdb=" N VALAS 44 " --> pdb=" O ALAAS 40 " (cutoff:3.500A) Processing helix chain 'AS' and resid 75 through 87 removed outlier: 4.297A pdb=" N LEUAS 79 " --> pdb=" O VALAS 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHEAS 87 " --> pdb=" O LEUAS 83 " (cutoff:3.500A) Processing helix chain 'AS' and resid 92 through 97 Processing helix chain 'AS' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARGAS 112 " --> pdb=" O LEUAS 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THRAS 118 " --> pdb=" O VALAS 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VALAS 119 " --> pdb=" O ASPAS 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLUAS 131 " --> pdb=" O ASNAS 127 " (cutoff:3.500A) Processing helix chain 'AS' and resid 142 through 149 removed outlier: 3.663A pdb=" N SERAS 146 " --> pdb=" O SERAS 142 " (cutoff:3.500A) Processing helix chain 'AU' and resid 10 through 14 Processing helix chain 'AU' and resid 19 through 29 Processing helix chain 'AU' and resid 30 through 32 No H-bonds generated for 'chain 'AU' and resid 30 through 32' Processing helix chain 'AU' and resid 37 through 49 removed outlier: 3.679A pdb=" N VALAU 44 " --> pdb=" O ALAAU 40 " (cutoff:3.500A) Processing helix chain 'AU' and resid 75 through 87 removed outlier: 4.297A pdb=" N LEUAU 79 " --> pdb=" O VALAU 75 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHEAU 87 " --> pdb=" O LEUAU 83 " (cutoff:3.500A) Processing helix chain 'AU' and resid 92 through 97 Processing helix chain 'AU' and resid 103 through 133 removed outlier: 3.629A pdb=" N ARGAU 112 " --> pdb=" O LEUAU 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THRAU 118 " --> pdb=" O VALAU 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VALAU 119 " --> pdb=" O ASPAU 115 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N GLUAU 131 " --> pdb=" O ASNAU 127 " (cutoff:3.500A) Processing helix chain 'AU' and resid 142 through 149 removed outlier: 3.664A pdb=" N SERAU 146 " --> pdb=" O SERAU 142 " (cutoff:3.500A) Processing helix chain 'AW' and resid 10 through 14 Processing helix chain 'AW' and resid 19 through 29 Processing helix chain 'AW' and resid 30 through 32 No H-bonds generated for 'chain 'AW' and resid 30 through 32' Processing helix chain 'AW' and resid 37 through 49 removed outlier: 3.678A pdb=" N VALAW 44 " --> pdb=" O ALAAW 40 " (cutoff:3.500A) Processing helix chain 'AW' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEUAW 79 " --> pdb=" O VALAW 75 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHEAW 87 " --> pdb=" O LEUAW 83 " (cutoff:3.500A) Processing helix chain 'AW' and resid 92 through 97 Processing helix chain 'AW' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARGAW 112 " --> pdb=" O LEUAW 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THRAW 118 " --> pdb=" O VALAW 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VALAW 119 " --> pdb=" O ASPAW 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLUAW 131 " --> pdb=" O ASNAW 127 " (cutoff:3.500A) Processing helix chain 'AW' and resid 142 through 149 removed outlier: 3.664A pdb=" N SERAW 146 " --> pdb=" O SERAW 142 " (cutoff:3.500A) Processing helix chain 'AY' and resid 10 through 14 Processing helix chain 'AY' and resid 19 through 29 Processing helix chain 'AY' and resid 30 through 32 No H-bonds generated for 'chain 'AY' and resid 30 through 32' Processing helix chain 'AY' and resid 37 through 49 removed outlier: 3.678A pdb=" N VALAY 44 " --> pdb=" O ALAAY 40 " (cutoff:3.500A) Processing helix chain 'AY' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEUAY 79 " --> pdb=" O VALAY 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHEAY 87 " --> pdb=" O LEUAY 83 " (cutoff:3.500A) Processing helix chain 'AY' and resid 92 through 97 Processing helix chain 'AY' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARGAY 112 " --> pdb=" O LEUAY 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THRAY 118 " --> pdb=" O VALAY 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VALAY 119 " --> pdb=" O ASPAY 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLUAY 131 " --> pdb=" O ASNAY 127 " (cutoff:3.500A) Processing helix chain 'AY' and resid 142 through 149 removed outlier: 3.663A pdb=" N SERAY 146 " --> pdb=" O SERAY 142 " (cutoff:3.500A) Processing helix chain 'A0' and resid 10 through 14 Processing helix chain 'A0' and resid 19 through 29 Processing helix chain 'A0' and resid 30 through 32 No H-bonds generated for 'chain 'A0' and resid 30 through 32' Processing helix chain 'A0' and resid 37 through 49 removed outlier: 3.678A pdb=" N VALA0 44 " --> pdb=" O ALAA0 40 " (cutoff:3.500A) Processing helix chain 'A0' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEUA0 79 " --> pdb=" O VALA0 75 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHEA0 87 " --> pdb=" O LEUA0 83 " (cutoff:3.500A) Processing helix chain 'A0' and resid 92 through 97 Processing helix chain 'A0' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARGA0 112 " --> pdb=" O LEUA0 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THRA0 118 " --> pdb=" O VALA0 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VALA0 119 " --> pdb=" O ASPA0 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLUA0 131 " --> pdb=" O ASNA0 127 " (cutoff:3.500A) Processing helix chain 'A0' and resid 142 through 149 removed outlier: 3.664A pdb=" N SERA0 146 " --> pdb=" O SERA0 142 " (cutoff:3.500A) Processing helix chain 'A2' and resid 10 through 14 Processing helix chain 'A2' and resid 19 through 29 Processing helix chain 'A2' and resid 30 through 32 No H-bonds generated for 'chain 'A2' and resid 30 through 32' Processing helix chain 'A2' and resid 37 through 49 removed outlier: 3.679A pdb=" N VALA2 44 " --> pdb=" O ALAA2 40 " (cutoff:3.500A) Processing helix chain 'A2' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEUA2 79 " --> pdb=" O VALA2 75 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHEA2 87 " --> pdb=" O LEUA2 83 " (cutoff:3.500A) Processing helix chain 'A2' and resid 92 through 97 Processing helix chain 'A2' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARGA2 112 " --> pdb=" O LEUA2 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THRA2 118 " --> pdb=" O VALA2 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VALA2 119 " --> pdb=" O ASPA2 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLUA2 131 " --> pdb=" O ASNA2 127 " (cutoff:3.500A) Processing helix chain 'A2' and resid 142 through 149 removed outlier: 3.663A pdb=" N SERA2 146 " --> pdb=" O SERA2 142 " (cutoff:3.500A) Processing helix chain 'A4' and resid 10 through 14 Processing helix chain 'A4' and resid 19 through 29 Processing helix chain 'A4' and resid 30 through 32 No H-bonds generated for 'chain 'A4' and resid 30 through 32' Processing helix chain 'A4' and resid 37 through 49 removed outlier: 3.678A pdb=" N VALA4 44 " --> pdb=" O ALAA4 40 " (cutoff:3.500A) Processing helix chain 'A4' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEUA4 79 " --> pdb=" O VALA4 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHEA4 87 " --> pdb=" O LEUA4 83 " (cutoff:3.500A) Processing helix chain 'A4' and resid 92 through 97 Processing helix chain 'A4' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARGA4 112 " --> pdb=" O LEUA4 108 " (cutoff:3.500A) removed outlier: 3.814A pdb=" N THRA4 118 " --> pdb=" O VALA4 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VALA4 119 " --> pdb=" O ASPA4 115 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N GLUA4 131 " --> pdb=" O ASNA4 127 " (cutoff:3.500A) Processing helix chain 'A4' and resid 142 through 149 removed outlier: 3.663A pdb=" N SERA4 146 " --> pdb=" O SERA4 142 " (cutoff:3.500A) Processing helix chain 'A6' and resid 10 through 14 Processing helix chain 'A6' and resid 19 through 29 Processing helix chain 'A6' and resid 30 through 32 No H-bonds generated for 'chain 'A6' and resid 30 through 32' Processing helix chain 'A6' and resid 37 through 49 removed outlier: 3.678A pdb=" N VALA6 44 " --> pdb=" O ALAA6 40 " (cutoff:3.500A) Processing helix chain 'A6' and resid 75 through 87 removed outlier: 4.297A pdb=" N LEUA6 79 " --> pdb=" O VALA6 75 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N PHEA6 87 " --> pdb=" O LEUA6 83 " (cutoff:3.500A) Processing helix chain 'A6' and resid 92 through 97 Processing helix chain 'A6' and resid 103 through 133 removed outlier: 3.628A pdb=" N ARGA6 112 " --> pdb=" O LEUA6 108 " (cutoff:3.500A) removed outlier: 3.815A pdb=" N THRA6 118 " --> pdb=" O VALA6 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VALA6 119 " --> pdb=" O ASPA6 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLUA6 131 " --> pdb=" O ASNA6 127 " (cutoff:3.500A) Processing helix chain 'A6' and resid 142 through 149 removed outlier: 3.664A pdb=" N SERA6 146 " --> pdb=" O SERA6 142 " (cutoff:3.500A) Processing helix chain 'A8' and resid 10 through 14 Processing helix chain 'A8' and resid 19 through 29 Processing helix chain 'A8' and resid 30 through 32 No H-bonds generated for 'chain 'A8' and resid 30 through 32' Processing helix chain 'A8' and resid 37 through 49 removed outlier: 3.679A pdb=" N VALA8 44 " --> pdb=" O ALAA8 40 " (cutoff:3.500A) Processing helix chain 'A8' and resid 75 through 87 removed outlier: 4.298A pdb=" N LEUA8 79 " --> pdb=" O VALA8 75 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N PHEA8 87 " --> pdb=" O LEUA8 83 " (cutoff:3.500A) Processing helix chain 'A8' and resid 92 through 97 Processing helix chain 'A8' and resid 103 through 133 removed outlier: 3.627A pdb=" N ARGA8 112 " --> pdb=" O LEUA8 108 " (cutoff:3.500A) removed outlier: 3.816A pdb=" N THRA8 118 " --> pdb=" O VALA8 114 " (cutoff:3.500A) removed outlier: 4.252A pdb=" N VALA8 119 " --> pdb=" O ASPA8 115 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N GLUA8 131 " --> pdb=" O ASNA8 127 " (cutoff:3.500A) Processing helix chain 'A8' and resid 142 through 149 removed outlier: 3.664A pdb=" N SERA8 146 " --> pdb=" O SERA8 142 " (cutoff:3.500A) Processing sheet with id=1, first strand: chain 'A' and resid 17 through 18 Processing sheet with id=2, first strand: chain 'C' and resid 17 through 18 Processing sheet with id=3, first strand: chain 'E' and resid 17 through 18 Processing sheet with id=4, first strand: chain 'G' and resid 17 through 18 Processing sheet with id=5, first strand: chain 'I' and resid 17 through 18 Processing sheet with id=6, first strand: chain 'K' and resid 17 through 18 Processing sheet with id=7, first strand: chain 'M' and resid 17 through 18 Processing sheet with id=8, first strand: chain 'O' and resid 17 through 18 Processing sheet with id=9, first strand: chain 'Q' and resid 17 through 18 Processing sheet with id=10, first strand: chain 'S' and resid 17 through 18 Processing sheet with id=11, first strand: chain 'U' and resid 17 through 18 Processing sheet with id=12, first strand: chain 'W' and resid 17 through 18 Processing sheet with id=13, first strand: chain 'Y' and resid 17 through 18 Processing sheet with id=14, first strand: chain '0' and resid 17 through 18 Processing sheet with id=15, first strand: chain '2' and resid 17 through 18 Processing sheet with id=16, first strand: chain '4' and resid 17 through 18 Processing sheet with id=17, first strand: chain '6' and resid 17 through 18 Processing sheet with id=18, first strand: chain '8' and resid 17 through 18 Processing sheet with id=19, first strand: chain 'a' and resid 17 through 18 Processing sheet with id=20, first strand: chain 'c' and resid 17 through 18 Processing sheet with id=21, first strand: chain 'e' and resid 17 through 18 Processing sheet with id=22, first strand: chain 'g' and resid 17 through 18 Processing sheet with id=23, first strand: chain 'i' and resid 17 through 18 Processing sheet with id=24, first strand: chain 'k' and resid 17 through 18 Processing sheet with id=25, first strand: chain 'm' and resid 17 through 18 Processing sheet with id=26, first strand: chain 'o' and resid 17 through 18 Processing sheet with id=27, first strand: chain 'q' and resid 17 through 18 Processing sheet with id=28, first strand: chain 's' and resid 17 through 18 Processing sheet with id=29, first strand: chain 'u' and resid 17 through 18 Processing sheet with id=30, first strand: chain 'w' and resid 17 through 18 Processing sheet with id=31, first strand: chain 'y' and resid 17 through 18 Processing sheet with id=32, first strand: chain 'AA' and resid 17 through 18 Processing sheet with id=33, first strand: chain 'AC' and resid 17 through 18 Processing sheet with id=34, first strand: chain 'AE' and resid 17 through 18 Processing sheet with id=35, first strand: chain 'AG' and resid 17 through 18 Processing sheet with id=36, first strand: chain 'AI' and resid 17 through 18 Processing sheet with id=37, first strand: chain 'AK' and resid 17 through 18 Processing sheet with id=38, first strand: chain 'AM' and resid 17 through 18 Processing sheet with id=39, first strand: chain 'AO' and resid 17 through 18 Processing sheet with id=40, first strand: chain 'AQ' and resid 17 through 18 Processing sheet with id=41, first strand: chain 'AS' and resid 17 through 18 Processing sheet with id=42, first strand: chain 'AU' and resid 17 through 18 Processing sheet with id=43, first strand: chain 'AW' and resid 17 through 18 Processing sheet with id=44, first strand: chain 'AY' and resid 17 through 18 Processing sheet with id=45, first strand: chain 'A0' and resid 17 through 18 Processing sheet with id=46, first strand: chain 'A2' and resid 17 through 18 Processing sheet with id=47, first strand: chain 'A4' and resid 17 through 18 Processing sheet with id=48, first strand: chain 'A6' and resid 17 through 18 Processing sheet with id=49, first strand: chain 'A8' and resid 17 through 18 2744 hydrogen bonds defined for protein. 7791 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: 23.12 Time building geometry restraints manager: 15.18 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.19 - 1.31: 10589 1.31 - 1.44: 18058 1.44 - 1.56: 35053 1.56 - 1.68: 196 1.68 - 1.80: 49 Bond restraints: 63945 Sorted by residual: bond pdb=" O3' AAV 2 " pdb=" P AAV 3 " ideal model delta sigma weight residual 1.607 1.537 0.070 1.50e-02 4.44e+03 2.15e+01 bond pdb=" O3' A X 2 " pdb=" P A X 3 " ideal model delta sigma weight residual 1.607 1.537 0.070 1.50e-02 4.44e+03 2.15e+01 bond pdb=" O3' AAT 2 " pdb=" P AAT 3 " ideal model delta sigma weight residual 1.607 1.538 0.069 1.50e-02 4.44e+03 2.14e+01 bond pdb=" O3' AAR 2 " pdb=" P AAR 3 " ideal model delta sigma weight residual 1.607 1.538 0.069 1.50e-02 4.44e+03 2.14e+01 bond pdb=" O3' AA3 2 " pdb=" P AA3 3 " ideal model delta sigma weight residual 1.607 1.538 0.069 1.50e-02 4.44e+03 2.14e+01 ... (remaining 63940 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.64: 83201 2.64 - 5.28: 3921 5.28 - 7.92: 665 7.92 - 10.57: 168 10.57 - 13.21: 49 Bond angle restraints: 88004 Sorted by residual: angle pdb=" N SERAE 142 " pdb=" CA SERAE 142 " pdb=" C SERAE 142 " ideal model delta sigma weight residual 114.56 101.35 13.21 1.27e+00 6.20e-01 1.08e+02 angle pdb=" N SER c 142 " pdb=" CA SER c 142 " pdb=" C SER c 142 " ideal model delta sigma weight residual 114.56 101.36 13.20 1.27e+00 6.20e-01 1.08e+02 angle pdb=" N SERA4 142 " pdb=" CA SERA4 142 " pdb=" C SERA4 142 " ideal model delta sigma weight residual 114.56 101.36 13.20 1.27e+00 6.20e-01 1.08e+02 angle pdb=" N SERAY 142 " pdb=" CA SERAY 142 " pdb=" C SERAY 142 " ideal model delta sigma weight residual 114.56 101.36 13.20 1.27e+00 6.20e-01 1.08e+02 angle pdb=" N SER o 142 " pdb=" CA SER o 142 " pdb=" C SER o 142 " ideal model delta sigma weight residual 114.56 101.37 13.19 1.27e+00 6.20e-01 1.08e+02 ... (remaining 87999 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.41: 35378 16.41 - 32.83: 1568 32.83 - 49.24: 833 49.24 - 65.65: 196 65.65 - 82.07: 49 Dihedral angle restraints: 38024 sinusoidal: 15876 harmonic: 22148 Sorted by residual: dihedral pdb=" CA GLUAA 97 " pdb=" C GLUAA 97 " pdb=" N ASNAA 98 " pdb=" CA ASNAA 98 " ideal model delta harmonic sigma weight residual 180.00 -151.69 -28.31 0 5.00e+00 4.00e-02 3.21e+01 dihedral pdb=" CA GLU U 97 " pdb=" C GLU U 97 " pdb=" N ASN U 98 " pdb=" CA ASN U 98 " ideal model delta harmonic sigma weight residual 180.00 -151.70 -28.30 0 5.00e+00 4.00e-02 3.20e+01 dihedral pdb=" CA GLU s 97 " pdb=" C GLU s 97 " pdb=" N ASN s 98 " pdb=" CA ASN s 98 " ideal model delta harmonic sigma weight residual -180.00 -151.71 -28.29 0 5.00e+00 4.00e-02 3.20e+01 ... (remaining 38021 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.084: 9073 0.084 - 0.167: 831 0.167 - 0.251: 288 0.251 - 0.335: 196 0.335 - 0.418: 49 Chirality restraints: 10437 Sorted by residual: chirality pdb=" CA ASPAU 64 " pdb=" N ASPAU 64 " pdb=" C ASPAU 64 " pdb=" CB ASPAU 64 " both_signs ideal model delta sigma weight residual False 2.51 2.09 0.42 2.00e-01 2.50e+01 4.37e+00 chirality pdb=" CA ASP i 64 " pdb=" N ASP i 64 " pdb=" C ASP i 64 " pdb=" CB ASP i 64 " both_signs ideal model delta sigma weight residual False 2.51 2.09 0.42 2.00e-01 2.50e+01 4.37e+00 chirality pdb=" CA ASP O 64 " pdb=" N ASP O 64 " pdb=" C ASP O 64 " pdb=" CB ASP O 64 " both_signs ideal model delta sigma weight residual False 2.51 2.09 0.42 2.00e-01 2.50e+01 4.37e+00 ... (remaining 10434 not shown) Planarity restraints: 10878 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ILEAW 133 " -0.014 2.00e-02 2.50e+03 2.88e-02 8.32e+00 pdb=" C ILEAW 133 " 0.050 2.00e-02 2.50e+03 pdb=" O ILEAW 133 " -0.019 2.00e-02 2.50e+03 pdb=" N ARGAW 134 " -0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ILE C 133 " -0.014 2.00e-02 2.50e+03 2.88e-02 8.30e+00 pdb=" C ILE C 133 " 0.050 2.00e-02 2.50e+03 pdb=" O ILE C 133 " -0.019 2.00e-02 2.50e+03 pdb=" N ARG C 134 " -0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ILE 2 133 " -0.014 2.00e-02 2.50e+03 2.88e-02 8.29e+00 pdb=" C ILE 2 133 " 0.050 2.00e-02 2.50e+03 pdb=" O ILE 2 133 " -0.019 2.00e-02 2.50e+03 pdb=" N ARG 2 134 " -0.017 2.00e-02 2.50e+03 ... (remaining 10875 not shown) Histogram of nonbonded interaction distances: 1.22 - 1.95: 48 1.95 - 2.69: 3192 2.69 - 3.43: 92195 3.43 - 4.16: 153356 4.16 - 4.90: 281155 Nonbonded interactions: 529946 Sorted by model distance: nonbonded pdb=" O3' A z 3 " pdb=" P GAB 1 " model vdw 1.216 3.400 nonbonded pdb=" O3' A x 3 " pdb=" P G z 1 " model vdw 1.217 3.400 nonbonded pdb=" O3' A 3 3 " pdb=" P G 5 1 " model vdw 1.217 3.400 nonbonded pdb=" O3' AAJ 3 " pdb=" P GAL 1 " model vdw 1.217 3.400 nonbonded pdb=" P G B 1 " pdb=" O3' A n 3 " model vdw 1.217 3.400 ... (remaining 529941 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: 0.00 Found NCS groups: ncs_group { reference = chain '0' selection = chain '2' selection = chain '4' selection = chain '6' selection = chain '8' selection = chain 'A' 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 'AI' selection = chain 'AK' selection = chain 'AM' selection = chain 'AO' selection = chain 'AQ' selection = chain 'AS' selection = chain 'AU' selection = chain 'AW' selection = chain 'AY' selection = chain 'C' selection = chain 'E' selection = chain 'G' selection = chain 'I' selection = chain 'K' selection = chain 'M' selection = chain 'O' selection = chain 'Q' selection = chain 'S' selection = chain 'U' selection = chain 'W' selection = chain 'Y' selection = chain 'a' selection = chain 'c' selection = chain 'e' selection = chain 'g' selection = chain 'i' selection = chain 'k' selection = chain 'm' selection = chain 'o' selection = chain 'q' selection = chain 's' selection = chain 'u' selection = chain 'w' selection = chain 'y' } ncs_group { reference = chain '1' selection = chain '3' selection = chain '5' selection = chain '7' selection = chain '9' selection = chain 'A1' selection = chain 'A3' selection = chain 'A5' selection = chain 'A7' selection = chain 'A9' selection = chain 'AB' selection = chain 'AD' selection = chain 'AF' selection = chain 'AH' selection = chain 'AJ' selection = chain 'AL' selection = chain 'AN' selection = chain 'AP' selection = chain 'AR' selection = chain 'AT' selection = chain 'AV' selection = chain 'AX' selection = chain 'AZ' selection = chain 'B' selection = chain 'D' selection = chain 'F' selection = chain 'H' selection = chain 'J' selection = chain 'L' selection = chain 'N' selection = chain 'P' selection = chain 'R' selection = chain 'T' selection = chain 'V' selection = chain 'X' selection = chain 'Z' selection = chain 'b' selection = chain 'd' selection = chain 'f' selection = chain 'h' selection = chain 'j' selection = chain 'l' selection = chain 'n' selection = chain 'p' selection = chain 'r' selection = chain 't' selection = chain 'v' selection = chain 'x' selection = chain 'z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.010 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.080 Extract box with map and model: 2.180 Check model and map are aligned: 0.400 Set scattering table: 0.470 Process input model: 105.560 Find NCS groups from input model: 2.120 Set up NCS constraints: 1.230 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:2.410 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 119.480 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6111 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 : 0.010 0.070 63945 Z= 0.653 Angle : 1.398 13.207 88004 Z= 0.980 Chirality : 0.076 0.418 10437 Planarity : 0.006 0.030 10878 Dihedral : 12.764 82.067 23520 Min Nonbonded Distance : 1.216 Molprobity Statistics. All-atom Clashscore : 18.47 Ramachandran Plot: Outliers : 0.68 % Allowed : 8.60 % Favored : 90.73 % Rotamer: Outliers : 0.00 % Allowed : 3.70 % Favored : 96.30 % 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: -4.24 (0.08), residues: 7399 helix: -3.20 (0.06), residues: 4214 sheet: None (None), residues: 0 loop : -2.02 (0.10), residues: 3185 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP q 152 PHE 0.015 0.002 PHE 2 12 TYR 0.014 0.002 TYR C 70 ARG 0.008 0.001 ARG u 92 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2641 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2641 time to evaluate : 5.301 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 15 SER cc_start: 0.5385 (t) cc_final: 0.4758 (m) REVERT: A 34 GLN cc_start: 0.4903 (mt0) cc_final: 0.4523 (mt0) REVERT: A 127 ASN cc_start: 0.8201 (m-40) cc_final: 0.7447 (t0) REVERT: C 127 ASN cc_start: 0.7840 (m-40) cc_final: 0.7209 (t0) REVERT: E 13 LEU cc_start: 0.7411 (mt) cc_final: 0.6980 (mp) REVERT: E 15 SER cc_start: 0.5487 (t) cc_final: 0.4802 (m) REVERT: E 34 GLN cc_start: 0.4838 (mt0) cc_final: 0.4392 (mt0) REVERT: E 83 LEU cc_start: 0.8383 (tp) cc_final: 0.7949 (tt) REVERT: E 127 ASN cc_start: 0.7740 (m-40) cc_final: 0.7098 (t0) REVERT: E 151 VAL cc_start: 0.6937 (p) cc_final: 0.6453 (m) REVERT: G 25 ASN cc_start: 0.7095 (m-40) cc_final: 0.6814 (m-40) REVERT: G 127 ASN cc_start: 0.7773 (m-40) cc_final: 0.7133 (t0) REVERT: G 151 VAL cc_start: 0.7110 (p) cc_final: 0.6766 (m) REVERT: I 19 ASP cc_start: 0.6772 (t0) cc_final: 0.5830 (p0) REVERT: I 127 ASN cc_start: 0.7850 (m-40) cc_final: 0.7331 (t0) REVERT: I 151 VAL cc_start: 0.7089 (p) cc_final: 0.6677 (m) REVERT: K 15 SER cc_start: 0.5586 (t) cc_final: 0.5073 (t) REVERT: K 19 ASP cc_start: 0.6820 (t0) cc_final: 0.5844 (p0) REVERT: K 127 ASN cc_start: 0.7777 (m-40) cc_final: 0.7183 (t0) REVERT: K 151 VAL cc_start: 0.7105 (p) cc_final: 0.6760 (m) REVERT: M 19 ASP cc_start: 0.6685 (t0) cc_final: 0.5760 (p0) REVERT: M 23 LEU cc_start: 0.8195 (tp) cc_final: 0.7982 (tp) REVERT: M 81 THR cc_start: 0.8015 (m) cc_final: 0.7786 (p) REVERT: M 127 ASN cc_start: 0.7713 (m-40) cc_final: 0.7136 (t0) REVERT: M 151 VAL cc_start: 0.7176 (p) cc_final: 0.6836 (m) REVERT: O 13 LEU cc_start: 0.7527 (mt) cc_final: 0.7212 (mp) REVERT: O 81 THR cc_start: 0.8068 (m) cc_final: 0.7742 (p) REVERT: O 127 ASN cc_start: 0.7787 (m-40) cc_final: 0.7133 (t0) REVERT: O 151 VAL cc_start: 0.7377 (p) cc_final: 0.7041 (m) REVERT: Q 15 SER cc_start: 0.5509 (t) cc_final: 0.4773 (t) REVERT: Q 19 ASP cc_start: 0.6667 (t0) cc_final: 0.5913 (p0) REVERT: Q 127 ASN cc_start: 0.7714 (m-40) cc_final: 0.7121 (t0) REVERT: Q 151 VAL cc_start: 0.7339 (p) cc_final: 0.7043 (m) REVERT: S 15 SER cc_start: 0.5694 (t) cc_final: 0.5102 (t) REVERT: S 19 ASP cc_start: 0.6583 (t0) cc_final: 0.5877 (p0) REVERT: S 127 ASN cc_start: 0.7982 (m-40) cc_final: 0.7515 (m-40) REVERT: S 151 VAL cc_start: 0.7396 (p) cc_final: 0.7062 (m) REVERT: U 19 ASP cc_start: 0.6414 (t0) cc_final: 0.5915 (p0) REVERT: U 151 VAL cc_start: 0.7053 (p) cc_final: 0.6723 (m) REVERT: W 13 LEU cc_start: 0.7290 (mt) cc_final: 0.6979 (mp) REVERT: W 19 ASP cc_start: 0.6541 (t0) cc_final: 0.6044 (p0) REVERT: W 127 ASN cc_start: 0.7877 (m-40) cc_final: 0.7476 (m-40) REVERT: W 151 VAL cc_start: 0.6948 (p) cc_final: 0.6745 (m) REVERT: Y 13 LEU cc_start: 0.7391 (mt) cc_final: 0.7008 (mp) REVERT: Y 15 SER cc_start: 0.5370 (t) cc_final: 0.5165 (t) REVERT: Y 19 ASP cc_start: 0.6500 (t0) cc_final: 0.6131 (p0) REVERT: Y 127 ASN cc_start: 0.7831 (m-40) cc_final: 0.7394 (m-40) REVERT: Y 151 VAL cc_start: 0.7231 (p) cc_final: 0.7028 (m) REVERT: 0 9 GLN cc_start: 0.5547 (mt0) cc_final: 0.5303 (mt0) REVERT: 0 15 SER cc_start: 0.5589 (t) cc_final: 0.5223 (t) REVERT: 0 19 ASP cc_start: 0.6484 (t0) cc_final: 0.6194 (p0) REVERT: 0 81 THR cc_start: 0.7921 (m) cc_final: 0.7590 (p) REVERT: 2 15 SER cc_start: 0.5274 (t) cc_final: 0.4907 (t) REVERT: 2 19 ASP cc_start: 0.6629 (t0) cc_final: 0.5994 (p0) REVERT: 2 34 GLN cc_start: 0.4846 (mt0) cc_final: 0.4603 (mt0) REVERT: 2 127 ASN cc_start: 0.7852 (m-40) cc_final: 0.7382 (m-40) REVERT: 4 15 SER cc_start: 0.5629 (t) cc_final: 0.5126 (t) REVERT: 4 19 ASP cc_start: 0.6497 (t0) cc_final: 0.6118 (p0) REVERT: 4 34 GLN cc_start: 0.4899 (mt0) cc_final: 0.4372 (mt0) REVERT: 4 127 ASN cc_start: 0.7901 (m-40) cc_final: 0.7452 (m-40) REVERT: 6 15 SER cc_start: 0.5606 (t) cc_final: 0.5021 (t) REVERT: 6 19 ASP cc_start: 0.6512 (t0) cc_final: 0.5944 (p0) REVERT: 6 127 ASN cc_start: 0.7875 (m-40) cc_final: 0.7419 (m-40) REVERT: 8 15 SER cc_start: 0.5652 (t) cc_final: 0.4996 (t) REVERT: 8 34 GLN cc_start: 0.4845 (mt0) cc_final: 0.4390 (mt0) REVERT: 8 47 GLN cc_start: 0.7068 (mt0) cc_final: 0.6867 (mt0) REVERT: 8 127 ASN cc_start: 0.7974 (m-40) cc_final: 0.7566 (m-40) REVERT: a 15 SER cc_start: 0.5534 (t) cc_final: 0.5264 (t) REVERT: a 34 GLN cc_start: 0.4808 (mt0) cc_final: 0.4429 (mt0) REVERT: a 127 ASN cc_start: 0.8027 (m-40) cc_final: 0.7614 (m-40) REVERT: c 19 ASP cc_start: 0.6509 (t0) cc_final: 0.5767 (p0) REVERT: c 23 LEU cc_start: 0.8186 (tp) cc_final: 0.7966 (tp) REVERT: e 15 SER cc_start: 0.5769 (t) cc_final: 0.5514 (t) REVERT: e 19 ASP cc_start: 0.6693 (t0) cc_final: 0.5798 (p0) REVERT: e 127 ASN cc_start: 0.8078 (m-40) cc_final: 0.7346 (t0) REVERT: g 15 SER cc_start: 0.5766 (t) cc_final: 0.5344 (t) REVERT: g 19 ASP cc_start: 0.6757 (t0) cc_final: 0.5692 (p0) REVERT: g 34 GLN cc_start: 0.4458 (mt0) cc_final: 0.4038 (mt0) REVERT: i 15 SER cc_start: 0.5508 (t) cc_final: 0.5153 (t) REVERT: i 23 LEU cc_start: 0.8121 (tp) cc_final: 0.7920 (tp) REVERT: i 34 GLN cc_start: 0.4739 (mt0) cc_final: 0.4209 (mt0) REVERT: i 127 ASN cc_start: 0.8113 (m-40) cc_final: 0.7470 (t0) REVERT: k 15 SER cc_start: 0.5366 (t) cc_final: 0.4983 (t) REVERT: k 34 GLN cc_start: 0.4654 (mt0) cc_final: 0.4101 (mt0) REVERT: k 127 ASN cc_start: 0.8112 (m-40) cc_final: 0.7507 (t0) REVERT: m 15 SER cc_start: 0.5626 (t) cc_final: 0.5214 (t) REVERT: m 34 GLN cc_start: 0.4663 (mt0) cc_final: 0.4076 (mt0) REVERT: m 127 ASN cc_start: 0.8156 (m-40) cc_final: 0.7709 (m110) REVERT: o 15 SER cc_start: 0.5186 (t) cc_final: 0.4593 (m) REVERT: o 25 ASN cc_start: 0.6836 (m-40) cc_final: 0.6604 (m110) REVERT: o 34 GLN cc_start: 0.4773 (mt0) cc_final: 0.4362 (mt0) REVERT: q 127 ASN cc_start: 0.8178 (m-40) cc_final: 0.7407 (t0) REVERT: s 15 SER cc_start: 0.5262 (t) cc_final: 0.4974 (m) REVERT: s 127 ASN cc_start: 0.8081 (m-40) cc_final: 0.7116 (t0) REVERT: u 10 PHE cc_start: 0.6939 (m-80) cc_final: 0.6625 (m-80) REVERT: u 15 SER cc_start: 0.5196 (t) cc_final: 0.4873 (m) REVERT: u 87 PHE cc_start: 0.5457 (m-80) cc_final: 0.5116 (m-80) REVERT: u 127 ASN cc_start: 0.8170 (m-40) cc_final: 0.7388 (t0) REVERT: w 15 SER cc_start: 0.5447 (t) cc_final: 0.5095 (m) REVERT: w 19 ASP cc_start: 0.6572 (t0) cc_final: 0.5708 (p0) REVERT: w 23 LEU cc_start: 0.7811 (tp) cc_final: 0.7557 (tp) REVERT: w 127 ASN cc_start: 0.8079 (m-40) cc_final: 0.7319 (t0) REVERT: y 15 SER cc_start: 0.5420 (t) cc_final: 0.4909 (m) REVERT: y 19 ASP cc_start: 0.6448 (t0) cc_final: 0.5582 (p0) REVERT: y 23 LEU cc_start: 0.7885 (tp) cc_final: 0.7671 (tp) REVERT: y 34 GLN cc_start: 0.4800 (mt0) cc_final: 0.4332 (mt0) REVERT: y 127 ASN cc_start: 0.8036 (m-40) cc_final: 0.7374 (t0) REVERT: AA 15 SER cc_start: 0.5301 (t) cc_final: 0.4559 (m) REVERT: AA 19 ASP cc_start: 0.6475 (t0) cc_final: 0.5657 (p0) REVERT: AA 23 LEU cc_start: 0.7896 (tp) cc_final: 0.7687 (tp) REVERT: AA 25 ASN cc_start: 0.6868 (m-40) cc_final: 0.6526 (m110) REVERT: AA 127 ASN cc_start: 0.8106 (m-40) cc_final: 0.7298 (t0) REVERT: AC 19 ASP cc_start: 0.6188 (t0) cc_final: 0.5553 (p0) REVERT: AC 34 GLN cc_start: 0.4714 (mt0) cc_final: 0.4332 (mt0) REVERT: AC 75 VAL cc_start: 0.8411 (t) cc_final: 0.8127 (p) REVERT: AC 127 ASN cc_start: 0.7899 (m-40) cc_final: 0.7248 (t0) REVERT: AE 19 ASP cc_start: 0.6099 (t0) cc_final: 0.5335 (p0) REVERT: AE 34 GLN cc_start: 0.4824 (mt0) cc_final: 0.4341 (mt0) REVERT: AE 127 ASN cc_start: 0.8060 (m-40) cc_final: 0.7464 (t0) REVERT: AG 19 ASP cc_start: 0.6126 (t0) cc_final: 0.5357 (p0) REVERT: AG 34 GLN cc_start: 0.4575 (mt0) cc_final: 0.4096 (mt0) REVERT: AG 46 ARG cc_start: 0.6677 (mtt180) cc_final: 0.6289 (tmt170) REVERT: AG 127 ASN cc_start: 0.8094 (m-40) cc_final: 0.7381 (t0) REVERT: AI 19 ASP cc_start: 0.6237 (t0) cc_final: 0.5503 (p0) REVERT: AI 34 GLN cc_start: 0.4803 (mt0) cc_final: 0.4275 (mt0) REVERT: AI 46 ARG cc_start: 0.6440 (mtt180) cc_final: 0.6068 (tmt170) REVERT: AI 127 ASN cc_start: 0.8057 (m-40) cc_final: 0.7278 (t0) REVERT: AK 10 PHE cc_start: 0.6701 (m-80) cc_final: 0.6306 (m-10) REVERT: AK 15 SER cc_start: 0.5535 (t) cc_final: 0.5170 (t) REVERT: AK 19 ASP cc_start: 0.6364 (t0) cc_final: 0.5614 (p0) REVERT: AK 34 GLN cc_start: 0.4485 (mt0) cc_final: 0.4051 (mt0) REVERT: AK 46 ARG cc_start: 0.6516 (mtt180) cc_final: 0.6043 (tmt170) REVERT: AK 127 ASN cc_start: 0.7984 (m-40) cc_final: 0.7214 (t0) REVERT: AM 34 GLN cc_start: 0.4665 (mt0) cc_final: 0.4202 (mt0) REVERT: AM 127 ASN cc_start: 0.7979 (m-40) cc_final: 0.7445 (t0) REVERT: AO 15 SER cc_start: 0.5332 (t) cc_final: 0.5053 (t) REVERT: AO 34 GLN cc_start: 0.4543 (mt0) cc_final: 0.3997 (mt0) REVERT: AO 127 ASN cc_start: 0.7991 (m-40) cc_final: 0.7201 (t0) REVERT: AQ 15 SER cc_start: 0.5634 (t) cc_final: 0.5386 (t) REVERT: AQ 34 GLN cc_start: 0.4839 (mt0) cc_final: 0.4313 (mt0) REVERT: AQ 47 GLN cc_start: 0.6302 (mt0) cc_final: 0.6101 (mm110) REVERT: AQ 127 ASN cc_start: 0.8000 (m-40) cc_final: 0.7364 (t0) REVERT: AS 15 SER cc_start: 0.5678 (t) cc_final: 0.5379 (t) REVERT: AS 34 GLN cc_start: 0.4666 (mt0) cc_final: 0.4109 (mt0) REVERT: AS 127 ASN cc_start: 0.8044 (m-40) cc_final: 0.7486 (t0) REVERT: AU 10 PHE cc_start: 0.6691 (m-80) cc_final: 0.6326 (m-10) REVERT: AU 15 SER cc_start: 0.5744 (t) cc_final: 0.5467 (t) REVERT: AU 34 GLN cc_start: 0.4434 (mt0) cc_final: 0.3889 (mt0) REVERT: AU 127 ASN cc_start: 0.7985 (m-40) cc_final: 0.7314 (t0) REVERT: AU 151 VAL cc_start: 0.6527 (p) cc_final: 0.6252 (m) REVERT: AW 10 PHE cc_start: 0.6702 (m-80) cc_final: 0.6272 (m-10) REVERT: AW 15 SER cc_start: 0.5565 (t) cc_final: 0.5328 (t) REVERT: AW 19 ASP cc_start: 0.6036 (t0) cc_final: 0.5504 (p0) REVERT: AW 34 GLN cc_start: 0.4192 (mt0) cc_final: 0.3670 (mt0) REVERT: AW 47 GLN cc_start: 0.6357 (mt0) cc_final: 0.6102 (mm110) REVERT: AW 127 ASN cc_start: 0.7940 (m-40) cc_final: 0.7340 (t0) REVERT: AY 10 PHE cc_start: 0.6814 (m-80) cc_final: 0.6513 (m-10) REVERT: AY 15 SER cc_start: 0.5555 (t) cc_final: 0.5187 (m) REVERT: AY 19 ASP cc_start: 0.5990 (t0) cc_final: 0.5410 (p0) REVERT: AY 127 ASN cc_start: 0.8024 (m-40) cc_final: 0.7480 (t0) REVERT: A0 10 PHE cc_start: 0.6846 (m-80) cc_final: 0.6557 (m-80) REVERT: A0 15 SER cc_start: 0.5605 (t) cc_final: 0.5219 (m) REVERT: A0 19 ASP cc_start: 0.6078 (t0) cc_final: 0.5566 (p0) REVERT: A0 127 ASN cc_start: 0.8072 (m-40) cc_final: 0.7482 (t0) REVERT: A2 15 SER cc_start: 0.5471 (t) cc_final: 0.5198 (m) REVERT: A2 19 ASP cc_start: 0.6103 (t0) cc_final: 0.5515 (p0) REVERT: A2 34 GLN cc_start: 0.4361 (mt0) cc_final: 0.3816 (mt0) REVERT: A2 127 ASN cc_start: 0.8034 (m-40) cc_final: 0.7464 (t0) REVERT: A4 15 SER cc_start: 0.5600 (t) cc_final: 0.5315 (m) REVERT: A4 34 GLN cc_start: 0.4445 (mt0) cc_final: 0.3740 (mt0) REVERT: A4 46 ARG cc_start: 0.6661 (mtt180) cc_final: 0.6061 (tmt170) REVERT: A4 127 ASN cc_start: 0.8039 (m-40) cc_final: 0.7435 (t0) REVERT: A6 10 PHE cc_start: 0.6755 (m-80) cc_final: 0.6552 (m-10) REVERT: A6 15 SER cc_start: 0.5760 (t) cc_final: 0.5186 (m) REVERT: A6 19 ASP cc_start: 0.6091 (t0) cc_final: 0.5705 (p0) REVERT: A6 25 ASN cc_start: 0.6908 (m-40) cc_final: 0.6566 (m-40) REVERT: A6 34 GLN cc_start: 0.4709 (mt0) cc_final: 0.4173 (mt0) REVERT: A6 46 ARG cc_start: 0.6508 (mtt180) cc_final: 0.5902 (tmt170) REVERT: A6 127 ASN cc_start: 0.8154 (m-40) cc_final: 0.7378 (t0) REVERT: A8 10 PHE cc_start: 0.6903 (m-80) cc_final: 0.6664 (m-10) REVERT: A8 15 SER cc_start: 0.5862 (t) cc_final: 0.5536 (m) REVERT: A8 19 ASP cc_start: 0.6081 (t0) cc_final: 0.5639 (p0) REVERT: A8 25 ASN cc_start: 0.6896 (m-40) cc_final: 0.6660 (m110) REVERT: A8 34 GLN cc_start: 0.4281 (mt0) cc_final: 0.3640 (mt0) REVERT: A8 46 ARG cc_start: 0.6581 (mtt180) cc_final: 0.6003 (tmt170) REVERT: A8 127 ASN cc_start: 0.7989 (m-40) cc_final: 0.7408 (t0) outliers start: 0 outliers final: 0 residues processed: 2641 average time/residue: 0.5992 time to fit residues: 2665.7246 Evaluate side-chains 1421 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1421 time to evaluate : 5.306 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 620 optimal weight: 0.8980 chunk 557 optimal weight: 3.9990 chunk 309 optimal weight: 0.9990 chunk 190 optimal weight: 5.9990 chunk 375 optimal weight: 8.9990 chunk 297 optimal weight: 0.9990 chunk 576 optimal weight: 6.9990 chunk 222 optimal weight: 0.7980 chunk 350 optimal weight: 6.9990 chunk 428 optimal weight: 1.9990 chunk 667 optimal weight: 3.9990 overall best weight: 1.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 25 ASN A 39 GLN A 45 GLN ** A 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 126 ASN C 25 ASN C 33 ASN C 39 GLN ** C 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 25 ASN E 29 ASN E 39 GLN ** E 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 29 ASN G 39 GLN G 45 GLN ** G 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 9 GLN I 25 ASN I 29 ASN I 39 GLN ** I 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 25 ASN K 39 GLN K 47 GLN ** K 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 39 GLN M 47 GLN ** M 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 39 GLN ** O 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 39 GLN Q 47 GLN ** Q 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 29 ASN S 39 GLN ** S 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 29 ASN U 39 GLN ** U 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 29 ASN W 39 GLN ** W 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 29 ASN Y 39 GLN ** Y 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 29 ASN 0 39 GLN ** 0 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 39 GLN ** 4 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 6 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 39 GLN ** 8 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 29 ASN a 39 GLN ** a 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 126 ASN c 39 GLN c 45 GLN ** c 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 126 ASN e 25 ASN e 29 ASN e 39 GLN e 47 GLN ** e 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 126 ASN g 29 ASN g 39 GLN g 45 GLN ** g 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 126 ASN i 25 ASN i 29 ASN i 39 GLN ** i 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** i 126 ASN k 25 ASN k 39 GLN k 45 GLN ** k 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 126 ASN m 39 GLN m 45 GLN ** m 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 39 GLN ** o 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 126 ASN q 45 GLN ** q 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 126 ASN s 25 ASN s 39 GLN s 45 GLN s 47 GLN ** s 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 39 GLN ** u 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 73 ASN ** u 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** u 126 ASN w 29 ASN ** w 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 29 ASN y 39 GLN y 45 GLN y 126 ASN AA 39 GLN AA 126 ASN AC 39 GLN AC 126 ASN AE 47 GLN AE 126 ASN AG 25 ASN AG 126 ASN AI 25 ASN AI 45 GLN AI 126 ASN AK 25 ASN ** AK 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 126 ASN AM 45 GLN AM 126 ASN AO 45 GLN AQ 45 GLN AQ 126 ASN AS 25 ASN AS 126 ASN AU 45 GLN AU 126 ASN AW 29 ASN A0 45 GLN A2 45 GLN A4 45 GLN A4 47 GLN A6 45 GLN A6 126 ASN A8 126 ASN Total number of N/Q/H flips: 108 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6291 moved from start: 0.3695 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 63945 Z= 0.200 Angle : 0.668 8.638 88004 Z= 0.359 Chirality : 0.041 0.177 10437 Planarity : 0.006 0.049 10878 Dihedral : 11.319 63.643 10094 Min Nonbonded Distance : 2.449 Molprobity Statistics. All-atom Clashscore : 12.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.30 % Favored : 96.70 % Rotamer: Outliers : 4.26 % Allowed : 13.67 % Favored : 82.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.66 (0.09), residues: 7399 helix: -1.47 (0.07), residues: 4067 sheet: None (None), residues: 0 loop : -2.04 (0.10), residues: 3332 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP e 52 PHE 0.024 0.002 PHEAK 67 TYR 0.012 0.001 TYRAW 70 ARG 0.010 0.001 ARG I 92 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2248 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 282 poor density : 1966 time to evaluate : 5.282 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 62 PHE cc_start: 0.7677 (t80) cc_final: 0.7149 (t80) REVERT: A 127 ASN cc_start: 0.7962 (m-40) cc_final: 0.7312 (t0) REVERT: C 34 GLN cc_start: 0.5353 (mp10) cc_final: 0.5029 (mt0) REVERT: C 48 PHE cc_start: 0.7874 (m-80) cc_final: 0.6804 (t80) REVERT: C 68 LYS cc_start: 0.7360 (mtpt) cc_final: 0.6945 (mttm) REVERT: C 127 ASN cc_start: 0.7663 (m-40) cc_final: 0.7371 (m-40) REVERT: C 151 VAL cc_start: 0.6596 (t) cc_final: 0.6347 (m) REVERT: E 68 LYS cc_start: 0.7370 (mtpt) cc_final: 0.7117 (mttm) REVERT: E 83 LEU cc_start: 0.8479 (tp) cc_final: 0.8026 (tt) REVERT: E 113 ARG cc_start: 0.6584 (ptm160) cc_final: 0.6323 (ptm-80) REVERT: E 127 ASN cc_start: 0.7558 (m-40) cc_final: 0.7210 (t0) REVERT: G 48 PHE cc_start: 0.7903 (m-80) cc_final: 0.7561 (m-10) REVERT: G 113 ARG cc_start: 0.6316 (ptm160) cc_final: 0.6051 (ptm-80) REVERT: G 127 ASN cc_start: 0.7607 (m-40) cc_final: 0.7174 (t0) REVERT: G 151 VAL cc_start: 0.7208 (p) cc_final: 0.6935 (m) REVERT: I 48 PHE cc_start: 0.7803 (m-80) cc_final: 0.7589 (m-10) REVERT: I 81 THR cc_start: 0.7844 (m) cc_final: 0.7421 (p) REVERT: I 127 ASN cc_start: 0.7692 (m-40) cc_final: 0.7402 (t0) REVERT: I 151 VAL cc_start: 0.7105 (p) cc_final: 0.6806 (m) REVERT: K 48 PHE cc_start: 0.7991 (m-80) cc_final: 0.7658 (m-10) REVERT: K 127 ASN cc_start: 0.7737 (m-40) cc_final: 0.7346 (t0) REVERT: K 151 VAL cc_start: 0.6845 (p) cc_final: 0.6608 (m) REVERT: M 33 ASN cc_start: 0.7378 (m-40) cc_final: 0.7034 (m-40) REVERT: M 48 PHE cc_start: 0.7796 (m-80) cc_final: 0.6568 (t80) REVERT: M 53 LYS cc_start: 0.8319 (mtmm) cc_final: 0.8063 (mtpt) REVERT: M 68 LYS cc_start: 0.7366 (mtpt) cc_final: 0.7163 (mttm) REVERT: M 127 ASN cc_start: 0.7715 (m-40) cc_final: 0.7273 (t0) REVERT: M 151 VAL cc_start: 0.7135 (p) cc_final: 0.6849 (m) REVERT: O 48 PHE cc_start: 0.7846 (m-80) cc_final: 0.6694 (t80) REVERT: O 151 VAL cc_start: 0.7201 (p) cc_final: 0.6925 (m) REVERT: Q 48 PHE cc_start: 0.7933 (m-80) cc_final: 0.7522 (m-10) REVERT: Q 61 ARG cc_start: 0.5191 (OUTLIER) cc_final: 0.4959 (ttt90) REVERT: Q 151 VAL cc_start: 0.7252 (p) cc_final: 0.7002 (m) REVERT: S 48 PHE cc_start: 0.7742 (m-80) cc_final: 0.6684 (t80) REVERT: S 127 ASN cc_start: 0.7790 (m-40) cc_final: 0.7389 (m-40) REVERT: S 151 VAL cc_start: 0.7282 (p) cc_final: 0.7057 (m) REVERT: U 48 PHE cc_start: 0.7840 (m-80) cc_final: 0.6809 (t80) REVERT: U 87 PHE cc_start: 0.5848 (m-80) cc_final: 0.5566 (m-80) REVERT: U 113 ARG cc_start: 0.6403 (ptm160) cc_final: 0.6154 (ptm-80) REVERT: U 151 VAL cc_start: 0.7236 (p) cc_final: 0.6965 (m) REVERT: W 33 ASN cc_start: 0.7365 (m-40) cc_final: 0.7162 (m-40) REVERT: W 87 PHE cc_start: 0.5806 (m-80) cc_final: 0.5466 (m-80) REVERT: W 113 ARG cc_start: 0.6423 (ptm160) cc_final: 0.6133 (ptm-80) REVERT: W 151 VAL cc_start: 0.7004 (p) cc_final: 0.6790 (m) REVERT: Y 48 PHE cc_start: 0.7813 (m-80) cc_final: 0.6916 (t80) REVERT: Y 53 LYS cc_start: 0.8116 (mtmm) cc_final: 0.7880 (mtpt) REVERT: Y 113 ARG cc_start: 0.6614 (ptm160) cc_final: 0.6342 (ptm-80) REVERT: 0 48 PHE cc_start: 0.7779 (m-80) cc_final: 0.6769 (t80) REVERT: 0 53 LYS cc_start: 0.8123 (mtmm) cc_final: 0.7905 (mtpt) REVERT: 2 24 ILE cc_start: 0.7952 (mt) cc_final: 0.7748 (mp) REVERT: 2 48 PHE cc_start: 0.7814 (m-80) cc_final: 0.6829 (t80) REVERT: 2 127 ASN cc_start: 0.7725 (m-40) cc_final: 0.7356 (m-40) REVERT: 4 9 GLN cc_start: 0.5672 (mt0) cc_final: 0.5380 (mp10) REVERT: 4 15 SER cc_start: 0.5620 (t) cc_final: 0.5088 (m) REVERT: 4 19 ASP cc_start: 0.6550 (t0) cc_final: 0.6257 (t0) REVERT: 4 48 PHE cc_start: 0.7978 (m-80) cc_final: 0.6836 (t80) REVERT: 4 83 LEU cc_start: 0.8645 (tp) cc_final: 0.8373 (tp) REVERT: 4 127 ASN cc_start: 0.7630 (m-40) cc_final: 0.7320 (m-40) REVERT: 6 19 ASP cc_start: 0.6348 (t0) cc_final: 0.6040 (t0) REVERT: 6 48 PHE cc_start: 0.7928 (m-80) cc_final: 0.6823 (t80) REVERT: 6 62 PHE cc_start: 0.7829 (t80) cc_final: 0.7265 (t80) REVERT: 6 127 ASN cc_start: 0.7690 (m-40) cc_final: 0.7338 (m-40) REVERT: 8 48 PHE cc_start: 0.7844 (m-80) cc_final: 0.6736 (t80) REVERT: 8 62 PHE cc_start: 0.7712 (t80) cc_final: 0.7216 (t80) REVERT: a 15 SER cc_start: 0.5881 (t) cc_final: 0.5418 (m) REVERT: a 34 GLN cc_start: 0.4897 (mt0) cc_final: 0.4478 (mt0) REVERT: a 68 LYS cc_start: 0.7237 (mtpt) cc_final: 0.7018 (mttm) REVERT: a 83 LEU cc_start: 0.8512 (tp) cc_final: 0.8276 (tt) REVERT: a 87 PHE cc_start: 0.5830 (m-80) cc_final: 0.5508 (m-80) REVERT: c 15 SER cc_start: 0.5987 (t) cc_final: 0.5461 (m) REVERT: c 26 LEU cc_start: 0.7748 (OUTLIER) cc_final: 0.7428 (mp) REVERT: e 15 SER cc_start: 0.6061 (t) cc_final: 0.5472 (m) REVERT: e 62 PHE cc_start: 0.7771 (t80) cc_final: 0.7199 (t80) REVERT: g 62 PHE cc_start: 0.7743 (t80) cc_final: 0.7177 (t80) REVERT: i 46 ARG cc_start: 0.7100 (mtm-85) cc_final: 0.6750 (ttp-110) REVERT: i 62 PHE cc_start: 0.7782 (t80) cc_final: 0.7186 (t80) REVERT: i 127 ASN cc_start: 0.7938 (m-40) cc_final: 0.7500 (t0) REVERT: k 15 SER cc_start: 0.5710 (t) cc_final: 0.5135 (m) REVERT: k 127 ASN cc_start: 0.7971 (m-40) cc_final: 0.7431 (t0) REVERT: k 134 ARG cc_start: 0.6772 (mtt90) cc_final: 0.6568 (mpt90) REVERT: m 46 ARG cc_start: 0.7097 (mtm110) cc_final: 0.6839 (ttp-110) REVERT: m 127 ASN cc_start: 0.7754 (m-40) cc_final: 0.7245 (t0) REVERT: o 15 SER cc_start: 0.5480 (t) cc_final: 0.5130 (m) REVERT: o 33 ASN cc_start: 0.7358 (m-40) cc_final: 0.7123 (m-40) REVERT: o 62 PHE cc_start: 0.7680 (t80) cc_final: 0.7228 (t80) REVERT: o 127 ASN cc_start: 0.8002 (m-40) cc_final: 0.7538 (t0) REVERT: q 15 SER cc_start: 0.5723 (t) cc_final: 0.5302 (m) REVERT: q 23 LEU cc_start: 0.7993 (mp) cc_final: 0.7782 (mp) REVERT: q 33 ASN cc_start: 0.7478 (m-40) cc_final: 0.7195 (m-40) REVERT: q 62 PHE cc_start: 0.7619 (t80) cc_final: 0.7179 (t80) REVERT: q 87 PHE cc_start: 0.5333 (m-80) cc_final: 0.5031 (m-80) REVERT: q 127 ASN cc_start: 0.7907 (m-40) cc_final: 0.7371 (t0) REVERT: q 139 TYR cc_start: 0.6374 (m-80) cc_final: 0.6173 (m-80) REVERT: s 25 ASN cc_start: 0.6814 (m-40) cc_final: 0.6602 (m110) REVERT: s 62 PHE cc_start: 0.7644 (t80) cc_final: 0.7079 (t80) REVERT: s 68 LYS cc_start: 0.6908 (mtpt) cc_final: 0.6640 (mttm) REVERT: s 113 ARG cc_start: 0.7092 (ptm160) cc_final: 0.6865 (ptm-80) REVERT: s 127 ASN cc_start: 0.7815 (m-40) cc_final: 0.7286 (t0) REVERT: u 33 ASN cc_start: 0.7603 (m-40) cc_final: 0.7281 (m-40) REVERT: u 62 PHE cc_start: 0.7614 (t80) cc_final: 0.6993 (t80) REVERT: u 127 ASN cc_start: 0.7819 (m-40) cc_final: 0.7301 (t0) REVERT: w 53 LYS cc_start: 0.8122 (mtmm) cc_final: 0.7736 (mppt) REVERT: w 62 PHE cc_start: 0.7670 (t80) cc_final: 0.7087 (t80) REVERT: w 127 ASN cc_start: 0.8026 (m-40) cc_final: 0.7541 (t0) REVERT: y 19 ASP cc_start: 0.6346 (t0) cc_final: 0.5535 (p0) REVERT: y 23 LEU cc_start: 0.7758 (tp) cc_final: 0.7526 (tp) REVERT: y 62 PHE cc_start: 0.7630 (t80) cc_final: 0.6783 (t80) REVERT: y 127 ASN cc_start: 0.7800 (m-40) cc_final: 0.7272 (t0) REVERT: AA 15 SER cc_start: 0.5586 (t) cc_final: 0.5276 (m) REVERT: AA 62 PHE cc_start: 0.7630 (t80) cc_final: 0.6966 (t80) REVERT: AA 127 ASN cc_start: 0.7841 (m-40) cc_final: 0.7231 (t0) REVERT: AC 10 PHE cc_start: 0.6807 (m-80) cc_final: 0.6565 (m-10) REVERT: AC 15 SER cc_start: 0.5583 (t) cc_final: 0.5174 (m) REVERT: AC 23 LEU cc_start: 0.7698 (tp) cc_final: 0.7483 (tp) REVERT: AC 62 PHE cc_start: 0.7624 (t80) cc_final: 0.6993 (t80) REVERT: AC 127 ASN cc_start: 0.7689 (m-40) cc_final: 0.7183 (t0) REVERT: AE 15 SER cc_start: 0.5610 (t) cc_final: 0.5293 (m) REVERT: AE 19 ASP cc_start: 0.6065 (t0) cc_final: 0.5321 (p0) REVERT: AE 62 PHE cc_start: 0.7599 (t80) cc_final: 0.7144 (t80) REVERT: AE 127 ASN cc_start: 0.7870 (m-40) cc_final: 0.7379 (t0) REVERT: AG 15 SER cc_start: 0.5654 (t) cc_final: 0.5323 (m) REVERT: AG 24 ILE cc_start: 0.7757 (mp) cc_final: 0.7524 (mp) REVERT: AG 62 PHE cc_start: 0.7558 (t80) cc_final: 0.7148 (t80) REVERT: AG 127 ASN cc_start: 0.7895 (m-40) cc_final: 0.7268 (t0) REVERT: AI 15 SER cc_start: 0.5790 (t) cc_final: 0.5348 (m) REVERT: AI 62 PHE cc_start: 0.7591 (t80) cc_final: 0.7155 (t80) REVERT: AI 127 ASN cc_start: 0.7781 (m-40) cc_final: 0.7273 (t0) REVERT: AI 132 LEU cc_start: 0.7031 (tp) cc_final: 0.6536 (tp) REVERT: AK 62 PHE cc_start: 0.7429 (t80) cc_final: 0.6637 (t80) REVERT: AK 127 ASN cc_start: 0.7818 (m-40) cc_final: 0.7198 (t0) REVERT: AM 10 PHE cc_start: 0.6799 (m-80) cc_final: 0.6511 (m-10) REVERT: AM 15 SER cc_start: 0.5787 (t) cc_final: 0.5389 (m) REVERT: AM 19 ASP cc_start: 0.6113 (t0) cc_final: 0.5470 (p0) REVERT: AM 48 PHE cc_start: 0.8065 (m-80) cc_final: 0.7773 (m-10) REVERT: AM 62 PHE cc_start: 0.7500 (t80) cc_final: 0.6877 (t80) REVERT: AM 127 ASN cc_start: 0.7937 (m-40) cc_final: 0.7402 (t0) REVERT: AM 128 LEU cc_start: 0.8120 (tp) cc_final: 0.7849 (tp) REVERT: AO 62 PHE cc_start: 0.7630 (t80) cc_final: 0.7182 (t80) REVERT: AO 127 ASN cc_start: 0.7662 (m-40) cc_final: 0.7182 (t0) REVERT: AO 128 LEU cc_start: 0.8131 (tp) cc_final: 0.7734 (tp) REVERT: AO 145 GLU cc_start: 0.3669 (OUTLIER) cc_final: 0.3364 (mp0) REVERT: AO 151 VAL cc_start: 0.6727 (t) cc_final: 0.6449 (m) REVERT: AQ 62 PHE cc_start: 0.7481 (t80) cc_final: 0.7058 (t80) REVERT: AQ 127 ASN cc_start: 0.7922 (m-40) cc_final: 0.7307 (t0) REVERT: AQ 128 LEU cc_start: 0.8085 (tp) cc_final: 0.7826 (tp) REVERT: AS 127 ASN cc_start: 0.7975 (m-40) cc_final: 0.7433 (t0) REVERT: AS 128 LEU cc_start: 0.8175 (tp) cc_final: 0.7928 (tp) REVERT: AU 15 SER cc_start: 0.5526 (t) cc_final: 0.5199 (m) REVERT: AU 62 PHE cc_start: 0.7395 (t80) cc_final: 0.6852 (t80) REVERT: AU 127 ASN cc_start: 0.7820 (m-40) cc_final: 0.7358 (t0) REVERT: AU 128 LEU cc_start: 0.8210 (tp) cc_final: 0.7954 (tp) REVERT: AU 134 ARG cc_start: 0.6781 (mtp85) cc_final: 0.6067 (mtt90) REVERT: AW 15 SER cc_start: 0.5844 (t) cc_final: 0.5576 (m) REVERT: AW 62 PHE cc_start: 0.7423 (t80) cc_final: 0.6945 (t80) REVERT: AW 73 ASN cc_start: 0.7843 (m-40) cc_final: 0.7485 (m110) REVERT: AW 127 ASN cc_start: 0.7799 (m-40) cc_final: 0.7360 (t0) REVERT: AY 15 SER cc_start: 0.5853 (t) cc_final: 0.5538 (m) REVERT: AY 62 PHE cc_start: 0.7597 (t80) cc_final: 0.7005 (t80) REVERT: AY 127 ASN cc_start: 0.7874 (m-40) cc_final: 0.7529 (t0) REVERT: AY 128 LEU cc_start: 0.8138 (tp) cc_final: 0.7800 (tp) REVERT: A0 15 SER cc_start: 0.5857 (t) cc_final: 0.5628 (m) REVERT: A0 47 GLN cc_start: 0.5647 (mm110) cc_final: 0.5166 (mt0) REVERT: A0 62 PHE cc_start: 0.7628 (t80) cc_final: 0.7217 (t80) REVERT: A0 90 ARG cc_start: 0.6749 (ttm-80) cc_final: 0.6485 (mtp-110) REVERT: A0 127 ASN cc_start: 0.7769 (m-40) cc_final: 0.7424 (t0) REVERT: A0 151 VAL cc_start: 0.6594 (t) cc_final: 0.6378 (m) REVERT: A2 62 PHE cc_start: 0.7594 (t80) cc_final: 0.7051 (t80) REVERT: A2 127 ASN cc_start: 0.7964 (m-40) cc_final: 0.7534 (t0) REVERT: A2 132 LEU cc_start: 0.7112 (tp) cc_final: 0.6875 (tp) REVERT: A4 62 PHE cc_start: 0.7402 (t80) cc_final: 0.6755 (t80) REVERT: A4 127 ASN cc_start: 0.7791 (m-40) cc_final: 0.7288 (t0) REVERT: A4 132 LEU cc_start: 0.7035 (tp) cc_final: 0.6722 (tp) REVERT: A6 15 SER cc_start: 0.5743 (t) cc_final: 0.5440 (m) REVERT: A6 73 ASN cc_start: 0.7536 (m-40) cc_final: 0.7305 (m-40) REVERT: A6 127 ASN cc_start: 0.7937 (m-40) cc_final: 0.7451 (t0) REVERT: A6 132 LEU cc_start: 0.7121 (tp) cc_final: 0.6827 (tp) REVERT: A8 10 PHE cc_start: 0.7241 (m-80) cc_final: 0.7036 (m-10) REVERT: A8 15 SER cc_start: 0.6059 (t) cc_final: 0.5822 (m) REVERT: A8 62 PHE cc_start: 0.7282 (t80) cc_final: 0.6814 (t80) REVERT: A8 127 ASN cc_start: 0.7821 (m-40) cc_final: 0.7371 (t0) outliers start: 282 outliers final: 166 residues processed: 2111 average time/residue: 0.6080 time to fit residues: 2151.6805 Evaluate side-chains 1754 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 169 poor density : 1585 time to evaluate : 5.305 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 77 ASP Chi-restraints excluded: chain A residue 138 SER Chi-restraints excluded: chain C residue 4 ILE Chi-restraints excluded: chain C residue 6 THR Chi-restraints excluded: chain E residue 6 THR Chi-restraints excluded: chain G residue 6 THR Chi-restraints excluded: chain G residue 13 LEU Chi-restraints excluded: chain G residue 45 GLN Chi-restraints excluded: chain I residue 4 ILE Chi-restraints excluded: chain I residue 6 THR Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain K residue 6 THR Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 138 SER Chi-restraints excluded: chain M residue 6 THR Chi-restraints excluded: chain M residue 11 VAL Chi-restraints excluded: chain M residue 136 THR Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain O residue 11 VAL Chi-restraints excluded: chain O residue 77 ASP Chi-restraints excluded: chain O residue 136 THR Chi-restraints excluded: chain Q residue 4 ILE Chi-restraints excluded: chain Q residue 6 THR Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain Q residue 61 ARG Chi-restraints excluded: chain Q residue 136 THR Chi-restraints excluded: chain Q residue 138 SER Chi-restraints excluded: chain S residue 6 THR Chi-restraints excluded: chain S residue 11 VAL Chi-restraints excluded: chain S residue 45 GLN Chi-restraints excluded: chain S residue 138 SER Chi-restraints excluded: chain U residue 6 THR Chi-restraints excluded: chain U residue 11 VAL Chi-restraints excluded: chain U residue 138 SER Chi-restraints excluded: chain W residue 6 THR Chi-restraints excluded: chain W residue 11 VAL Chi-restraints excluded: chain W residue 138 SER Chi-restraints excluded: chain Y residue 6 THR Chi-restraints excluded: chain Y residue 11 VAL Chi-restraints excluded: chain Y residue 45 GLN Chi-restraints excluded: chain Y residue 132 LEU Chi-restraints excluded: chain 0 residue 6 THR Chi-restraints excluded: chain 0 residue 11 VAL Chi-restraints excluded: chain 0 residue 45 GLN Chi-restraints excluded: chain 0 residue 136 THR Chi-restraints excluded: chain 0 residue 138 SER Chi-restraints excluded: chain 2 residue 6 THR Chi-restraints excluded: chain 2 residue 11 VAL Chi-restraints excluded: chain 2 residue 45 GLN Chi-restraints excluded: chain 2 residue 132 LEU Chi-restraints excluded: chain 2 residue 138 SER Chi-restraints excluded: chain 4 residue 6 THR Chi-restraints excluded: chain 4 residue 45 GLN Chi-restraints excluded: chain 4 residue 77 ASP Chi-restraints excluded: chain 4 residue 138 SER Chi-restraints excluded: chain 6 residue 6 THR Chi-restraints excluded: chain 6 residue 45 GLN Chi-restraints excluded: chain 8 residue 11 VAL Chi-restraints excluded: chain 8 residue 138 SER Chi-restraints excluded: chain a residue 6 THR Chi-restraints excluded: chain a residue 11 VAL Chi-restraints excluded: chain a residue 132 LEU Chi-restraints excluded: chain a residue 138 SER Chi-restraints excluded: chain c residue 6 THR Chi-restraints excluded: chain c residue 11 VAL Chi-restraints excluded: chain c residue 26 LEU Chi-restraints excluded: chain e residue 6 THR Chi-restraints excluded: chain e residue 77 ASP Chi-restraints excluded: chain e residue 138 SER Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 11 VAL Chi-restraints excluded: chain g residue 138 SER Chi-restraints excluded: chain i residue 6 THR Chi-restraints excluded: chain i residue 138 SER Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 11 VAL Chi-restraints excluded: chain k residue 138 SER Chi-restraints excluded: chain m residue 6 THR Chi-restraints excluded: chain m residue 138 SER Chi-restraints excluded: chain o residue 4 ILE Chi-restraints excluded: chain o residue 6 THR Chi-restraints excluded: chain o residue 11 VAL Chi-restraints excluded: chain o residue 13 LEU Chi-restraints excluded: chain o residue 77 ASP Chi-restraints excluded: chain o residue 138 SER Chi-restraints excluded: chain q residue 6 THR Chi-restraints excluded: chain q residue 11 VAL Chi-restraints excluded: chain q residue 69 VAL Chi-restraints excluded: chain q residue 77 ASP Chi-restraints excluded: chain q residue 138 SER Chi-restraints excluded: chain s residue 6 THR Chi-restraints excluded: chain s residue 138 SER Chi-restraints excluded: chain u residue 6 THR Chi-restraints excluded: chain u residue 77 ASP Chi-restraints excluded: chain u residue 138 SER Chi-restraints excluded: chain w residue 6 THR Chi-restraints excluded: chain w residue 77 ASP Chi-restraints excluded: chain w residue 138 SER Chi-restraints excluded: chain y residue 6 THR Chi-restraints excluded: chain y residue 77 ASP Chi-restraints excluded: chain y residue 138 SER Chi-restraints excluded: chain AA residue 6 THR Chi-restraints excluded: chain AA residue 77 ASP Chi-restraints excluded: chain AA residue 129 ILE Chi-restraints excluded: chain AA residue 138 SER Chi-restraints excluded: chain AC residue 6 THR Chi-restraints excluded: chain AC residue 77 ASP Chi-restraints excluded: chain AC residue 138 SER Chi-restraints excluded: chain AE residue 6 THR Chi-restraints excluded: chain AE residue 77 ASP Chi-restraints excluded: chain AE residue 129 ILE Chi-restraints excluded: chain AE residue 138 SER Chi-restraints excluded: chain AG residue 6 THR Chi-restraints excluded: chain AG residue 77 ASP Chi-restraints excluded: chain AG residue 138 SER Chi-restraints excluded: chain AI residue 6 THR Chi-restraints excluded: chain AI residue 77 ASP Chi-restraints excluded: chain AI residue 138 SER Chi-restraints excluded: chain AK residue 6 THR Chi-restraints excluded: chain AK residue 138 SER Chi-restraints excluded: chain AM residue 6 THR Chi-restraints excluded: chain AM residue 23 LEU Chi-restraints excluded: chain AM residue 77 ASP Chi-restraints excluded: chain AO residue 6 THR Chi-restraints excluded: chain AO residue 23 LEU Chi-restraints excluded: chain AO residue 77 ASP Chi-restraints excluded: chain AO residue 138 SER Chi-restraints excluded: chain AO residue 145 GLU Chi-restraints excluded: chain AQ residue 6 THR Chi-restraints excluded: chain AQ residue 129 ILE Chi-restraints excluded: chain AQ residue 138 SER Chi-restraints excluded: chain AS residue 6 THR Chi-restraints excluded: chain AS residue 23 LEU Chi-restraints excluded: chain AS residue 129 ILE Chi-restraints excluded: chain AU residue 6 THR Chi-restraints excluded: chain AU residue 77 ASP Chi-restraints excluded: chain AU residue 129 ILE Chi-restraints excluded: chain AU residue 132 LEU Chi-restraints excluded: chain AW residue 6 THR Chi-restraints excluded: chain AW residue 23 LEU Chi-restraints excluded: chain AW residue 77 ASP Chi-restraints excluded: chain AW residue 129 ILE Chi-restraints excluded: chain AY residue 6 THR Chi-restraints excluded: chain AY residue 77 ASP Chi-restraints excluded: chain A0 residue 6 THR Chi-restraints excluded: chain A0 residue 23 LEU Chi-restraints excluded: chain A0 residue 77 ASP Chi-restraints excluded: chain A0 residue 138 SER Chi-restraints excluded: chain A2 residue 6 THR Chi-restraints excluded: chain A2 residue 23 LEU Chi-restraints excluded: chain A2 residue 77 ASP Chi-restraints excluded: chain A2 residue 129 ILE Chi-restraints excluded: chain A2 residue 138 SER Chi-restraints excluded: chain A4 residue 6 THR Chi-restraints excluded: chain A4 residue 11 VAL Chi-restraints excluded: chain A4 residue 77 ASP Chi-restraints excluded: chain A4 residue 129 ILE Chi-restraints excluded: chain A4 residue 138 SER Chi-restraints excluded: chain A6 residue 6 THR Chi-restraints excluded: chain A6 residue 11 VAL Chi-restraints excluded: chain A6 residue 23 LEU Chi-restraints excluded: chain A6 residue 77 ASP Chi-restraints excluded: chain A6 residue 138 SER Chi-restraints excluded: chain A8 residue 6 THR Chi-restraints excluded: chain A8 residue 11 VAL Chi-restraints excluded: chain A8 residue 43 VAL Chi-restraints excluded: chain A8 residue 77 ASP Chi-restraints excluded: chain A8 residue 138 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 370 optimal weight: 7.9990 chunk 207 optimal weight: 5.9990 chunk 555 optimal weight: 0.7980 chunk 454 optimal weight: 5.9990 chunk 184 optimal weight: 0.8980 chunk 668 optimal weight: 9.9990 chunk 722 optimal weight: 3.9990 chunk 595 optimal weight: 7.9990 chunk 663 optimal weight: 3.9990 chunk 227 optimal weight: 5.9990 chunk 536 optimal weight: 6.9990 overall best weight: 3.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 25 ASN C 33 ASN ** C 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 25 ASN ** E 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 25 ASN ** G 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 25 ASN ** K 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 33 ASN ** M 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 73 ASN ** S 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 9 GLN ** U 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 25 ASN W 34 GLN ** W 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 25 ASN Y 39 GLN ** Y 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 2 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 73 ASN 4 73 ASN 8 39 GLN ** 8 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 8 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 45 GLN ** c 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 25 ASN ** e 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 45 GLN m 126 ASN o 9 GLN o 33 ASN q 33 ASN q 39 GLN s 33 ASN s 38 GLN s 39 GLN ** s 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 73 ASN s 126 ASN u 33 ASN u 45 GLN u 73 ASN w 33 ASN w 39 GLN w 126 ASN y 45 GLN AA 25 ASN AA 45 GLN ** AA 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AE 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AG 34 GLN ** AG 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AI 25 ASN AI 34 GLN AI 73 ASN AK 34 GLN ** AK 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 34 GLN AM 45 GLN AM 73 ASN AO 34 GLN AO 45 GLN AO 73 ASN AQ 33 ASN AQ 34 GLN AQ 47 GLN AU 33 ASN AW 33 ASN AW 34 GLN AW 45 GLN AW 47 GLN AY 73 ASN A0 25 ASN A0 45 GLN A2 33 ASN A2 34 GLN A2 73 ASN A4 25 ASN A4 73 ASN A6 25 ASN A6 73 ASN Total number of N/Q/H flips: 66 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6510 moved from start: 0.5694 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 63945 Z= 0.298 Angle : 0.720 11.626 88004 Z= 0.386 Chirality : 0.044 0.188 10437 Planarity : 0.006 0.043 10878 Dihedral : 12.046 73.126 10094 Min Nonbonded Distance : 2.420 Molprobity Statistics. All-atom Clashscore : 12.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.95 % Favored : 95.05 % Rotamer: Outliers : 5.56 % Allowed : 15.53 % Favored : 78.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.49 (0.09), residues: 7399 helix: -1.28 (0.07), residues: 4116 sheet: None (None), residues: 0 loop : -2.07 (0.10), residues: 3283 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP I 152 PHE 0.021 0.003 PHE U 67 TYR 0.015 0.001 TYRA0 70 ARG 0.007 0.001 ARG C 92 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2245 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 368 poor density : 1877 time to evaluate : 5.360 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 15 SER cc_start: 0.5958 (t) cc_final: 0.5538 (m) REVERT: A 48 PHE cc_start: 0.7939 (m-80) cc_final: 0.7614 (m-10) REVERT: A 53 LYS cc_start: 0.8330 (mppt) cc_final: 0.7822 (mptt) REVERT: C 48 PHE cc_start: 0.7775 (m-80) cc_final: 0.7485 (m-10) REVERT: C 68 LYS cc_start: 0.7406 (mtpt) cc_final: 0.7097 (mttm) REVERT: C 89 THR cc_start: 0.7047 (m) cc_final: 0.6713 (p) REVERT: C 127 ASN cc_start: 0.7534 (m-40) cc_final: 0.7206 (m110) REVERT: E 19 ASP cc_start: 0.6480 (t0) cc_final: 0.6110 (t0) REVERT: E 68 LYS cc_start: 0.7467 (mtpt) cc_final: 0.7211 (mttm) REVERT: E 89 THR cc_start: 0.6773 (m) cc_final: 0.6523 (p) REVERT: E 127 ASN cc_start: 0.7565 (m-40) cc_final: 0.7137 (m110) REVERT: G 48 PHE cc_start: 0.7768 (m-80) cc_final: 0.7365 (m-10) REVERT: G 127 ASN cc_start: 0.7573 (m-40) cc_final: 0.7140 (m110) REVERT: G 151 VAL cc_start: 0.7053 (p) cc_final: 0.6777 (m) REVERT: I 15 SER cc_start: 0.5906 (t) cc_final: 0.5485 (m) REVERT: I 48 PHE cc_start: 0.7929 (m-80) cc_final: 0.7546 (m-10) REVERT: I 53 LYS cc_start: 0.8371 (mtmm) cc_final: 0.7969 (mtpt) REVERT: I 87 PHE cc_start: 0.6034 (m-80) cc_final: 0.5507 (m-80) REVERT: K 24 ILE cc_start: 0.7863 (mt) cc_final: 0.7638 (mp) REVERT: K 34 GLN cc_start: 0.5450 (mt0) cc_final: 0.4991 (mt0) REVERT: K 48 PHE cc_start: 0.8033 (m-80) cc_final: 0.7607 (m-10) REVERT: K 87 PHE cc_start: 0.6323 (m-80) cc_final: 0.6049 (m-80) REVERT: K 89 THR cc_start: 0.7445 (m) cc_final: 0.6707 (p) REVERT: K 127 ASN cc_start: 0.7882 (m-40) cc_final: 0.7347 (m-40) REVERT: M 34 GLN cc_start: 0.5315 (mt0) cc_final: 0.4801 (mt0) REVERT: M 48 PHE cc_start: 0.7720 (m-80) cc_final: 0.7346 (m-10) REVERT: M 53 LYS cc_start: 0.8269 (mtmm) cc_final: 0.7920 (mtpt) REVERT: M 89 THR cc_start: 0.7307 (m) cc_final: 0.6677 (p) REVERT: M 127 ASN cc_start: 0.7714 (m-40) cc_final: 0.7146 (m110) REVERT: M 151 VAL cc_start: 0.7127 (p) cc_final: 0.6837 (m) REVERT: O 24 ILE cc_start: 0.7994 (OUTLIER) cc_final: 0.7778 (tp) REVERT: O 48 PHE cc_start: 0.7930 (m-80) cc_final: 0.7506 (m-10) REVERT: O 53 LYS cc_start: 0.8405 (OUTLIER) cc_final: 0.8103 (mmtm) REVERT: O 127 ASN cc_start: 0.7720 (m-40) cc_final: 0.7072 (m-40) REVERT: O 151 VAL cc_start: 0.7345 (p) cc_final: 0.6990 (m) REVERT: Q 48 PHE cc_start: 0.7885 (m-80) cc_final: 0.7443 (m-10) REVERT: Q 53 LYS cc_start: 0.8251 (mtmm) cc_final: 0.7794 (mtpt) REVERT: Q 127 ASN cc_start: 0.7843 (m-40) cc_final: 0.7336 (m-40) REVERT: Q 151 VAL cc_start: 0.7187 (p) cc_final: 0.6829 (m) REVERT: S 48 PHE cc_start: 0.7854 (m-80) cc_final: 0.7650 (m-10) REVERT: S 151 VAL cc_start: 0.7220 (p) cc_final: 0.6935 (m) REVERT: U 24 ILE cc_start: 0.7904 (OUTLIER) cc_final: 0.7651 (tp) REVERT: U 48 PHE cc_start: 0.7895 (m-80) cc_final: 0.7425 (m-10) REVERT: U 113 ARG cc_start: 0.6525 (ptm160) cc_final: 0.6199 (ptm-80) REVERT: U 127 ASN cc_start: 0.7668 (m-40) cc_final: 0.7335 (m110) REVERT: U 143 SER cc_start: 0.6276 (m) cc_final: 0.5972 (t) REVERT: U 151 VAL cc_start: 0.7301 (p) cc_final: 0.7005 (m) REVERT: W 15 SER cc_start: 0.5914 (t) cc_final: 0.5271 (m) REVERT: W 48 PHE cc_start: 0.7938 (m-80) cc_final: 0.7398 (m-10) REVERT: W 53 LYS cc_start: 0.8241 (OUTLIER) cc_final: 0.7769 (mtpt) REVERT: W 90 ARG cc_start: 0.5604 (ttm-80) cc_final: 0.5079 (mtt180) REVERT: W 127 ASN cc_start: 0.7756 (m-40) cc_final: 0.7508 (m-40) REVERT: W 151 VAL cc_start: 0.7118 (p) cc_final: 0.6815 (m) REVERT: Y 15 SER cc_start: 0.6152 (t) cc_final: 0.5596 (m) REVERT: Y 50 GLU cc_start: 0.7368 (tt0) cc_final: 0.7060 (tp30) REVERT: Y 53 LYS cc_start: 0.8318 (mtmm) cc_final: 0.7778 (mtpt) REVERT: Y 83 LEU cc_start: 0.8369 (tp) cc_final: 0.8152 (tt) REVERT: Y 87 PHE cc_start: 0.6008 (m-80) cc_final: 0.5796 (m-80) REVERT: Y 113 ARG cc_start: 0.6596 (ptm160) cc_final: 0.6284 (ptm-80) REVERT: Y 116 ASP cc_start: 0.7314 (t0) cc_final: 0.7089 (t70) REVERT: Y 127 ASN cc_start: 0.7810 (m-40) cc_final: 0.7458 (m-40) REVERT: 0 15 SER cc_start: 0.6146 (t) cc_final: 0.5577 (m) REVERT: 0 19 ASP cc_start: 0.6332 (t70) cc_final: 0.5833 (p0) REVERT: 0 48 PHE cc_start: 0.7915 (m-80) cc_final: 0.7459 (m-10) REVERT: 0 53 LYS cc_start: 0.8381 (mtmm) cc_final: 0.8113 (mmtm) REVERT: 0 83 LEU cc_start: 0.8447 (tp) cc_final: 0.8178 (tt) REVERT: 0 127 ASN cc_start: 0.7851 (m-40) cc_final: 0.7408 (m110) REVERT: 0 128 LEU cc_start: 0.8456 (tt) cc_final: 0.8066 (tt) REVERT: 2 15 SER cc_start: 0.5951 (t) cc_final: 0.5526 (m) REVERT: 2 19 ASP cc_start: 0.6418 (t0) cc_final: 0.5850 (p0) REVERT: 2 48 PHE cc_start: 0.7941 (m-80) cc_final: 0.7488 (m-10) REVERT: 2 53 LYS cc_start: 0.8373 (mtmm) cc_final: 0.7864 (mtpt) REVERT: 2 68 LYS cc_start: 0.6649 (mttm) cc_final: 0.6402 (mtpm) REVERT: 2 127 ASN cc_start: 0.7670 (m-40) cc_final: 0.7192 (m110) REVERT: 4 15 SER cc_start: 0.6086 (t) cc_final: 0.5526 (m) REVERT: 4 48 PHE cc_start: 0.7900 (m-80) cc_final: 0.7490 (m-10) REVERT: 4 127 ASN cc_start: 0.7763 (m-40) cc_final: 0.7261 (m-40) REVERT: 6 15 SER cc_start: 0.6014 (t) cc_final: 0.5376 (m) REVERT: 6 48 PHE cc_start: 0.8029 (m-80) cc_final: 0.7598 (m-10) REVERT: 6 68 LYS cc_start: 0.7047 (mtpt) cc_final: 0.6791 (mttm) REVERT: 6 127 ASN cc_start: 0.7627 (m-40) cc_final: 0.6986 (m-40) REVERT: 8 15 SER cc_start: 0.6187 (t) cc_final: 0.5665 (m) REVERT: 8 48 PHE cc_start: 0.8034 (m-80) cc_final: 0.7494 (m-10) REVERT: 8 127 ASN cc_start: 0.7685 (m-40) cc_final: 0.7080 (m-40) REVERT: a 15 SER cc_start: 0.6153 (t) cc_final: 0.5777 (m) REVERT: a 127 ASN cc_start: 0.7768 (m-40) cc_final: 0.7493 (m110) REVERT: c 15 SER cc_start: 0.6039 (t) cc_final: 0.5501 (m) REVERT: c 87 PHE cc_start: 0.6060 (m-80) cc_final: 0.5681 (m-80) REVERT: c 127 ASN cc_start: 0.7535 (m-40) cc_final: 0.7149 (m110) REVERT: e 15 SER cc_start: 0.6111 (t) cc_final: 0.5728 (m) REVERT: e 25 ASN cc_start: 0.7435 (m-40) cc_final: 0.7232 (m110) REVERT: e 26 LEU cc_start: 0.7288 (tt) cc_final: 0.7078 (mp) REVERT: e 34 GLN cc_start: 0.5393 (mt0) cc_final: 0.4940 (mt0) REVERT: e 48 PHE cc_start: 0.8013 (m-10) cc_final: 0.7679 (m-80) REVERT: e 53 LYS cc_start: 0.8287 (mtmm) cc_final: 0.8006 (mptt) REVERT: e 127 ASN cc_start: 0.7740 (m-40) cc_final: 0.7455 (t0) REVERT: g 15 SER cc_start: 0.6126 (t) cc_final: 0.5824 (m) REVERT: g 87 PHE cc_start: 0.6068 (m-80) cc_final: 0.5754 (m-80) REVERT: g 127 ASN cc_start: 0.7800 (m-40) cc_final: 0.7295 (m110) REVERT: i 15 SER cc_start: 0.6321 (t) cc_final: 0.5896 (m) REVERT: i 19 ASP cc_start: 0.6618 (t0) cc_final: 0.5578 (p0) REVERT: i 34 GLN cc_start: 0.5219 (mt0) cc_final: 0.4904 (mt0) REVERT: i 48 PHE cc_start: 0.8041 (m-80) cc_final: 0.7554 (m-10) REVERT: i 127 ASN cc_start: 0.8032 (m-40) cc_final: 0.7526 (m-40) REVERT: k 15 SER cc_start: 0.5948 (t) cc_final: 0.5429 (m) REVERT: k 48 PHE cc_start: 0.8090 (m-80) cc_final: 0.7670 (m-10) REVERT: k 127 ASN cc_start: 0.7988 (m-40) cc_final: 0.7410 (m-40) REVERT: m 19 ASP cc_start: 0.6261 (t0) cc_final: 0.5475 (p0) REVERT: m 48 PHE cc_start: 0.7894 (m-80) cc_final: 0.7507 (m-10) REVERT: m 53 LYS cc_start: 0.8401 (mppt) cc_final: 0.7953 (mptt) REVERT: o 10 PHE cc_start: 0.6862 (m-80) cc_final: 0.6534 (m-80) REVERT: o 15 SER cc_start: 0.6127 (t) cc_final: 0.5771 (m) REVERT: o 48 PHE cc_start: 0.7944 (m-80) cc_final: 0.7554 (m-10) REVERT: o 55 SER cc_start: 0.7659 (OUTLIER) cc_final: 0.7458 (m) REVERT: o 127 ASN cc_start: 0.8003 (m-40) cc_final: 0.7723 (m-40) REVERT: q 15 SER cc_start: 0.5710 (t) cc_final: 0.5400 (m) REVERT: q 50 GLU cc_start: 0.7650 (tp30) cc_final: 0.7245 (tp30) REVERT: q 127 ASN cc_start: 0.7802 (m-40) cc_final: 0.7375 (m110) REVERT: s 15 SER cc_start: 0.6130 (t) cc_final: 0.5857 (m) REVERT: s 19 ASP cc_start: 0.6481 (t0) cc_final: 0.5617 (p0) REVERT: s 59 THR cc_start: 0.7681 (p) cc_final: 0.7414 (m) REVERT: s 87 PHE cc_start: 0.5783 (m-80) cc_final: 0.5495 (m-80) REVERT: s 127 ASN cc_start: 0.7828 (m-40) cc_final: 0.7469 (m110) REVERT: u 15 SER cc_start: 0.5776 (t) cc_final: 0.5531 (m) REVERT: u 34 GLN cc_start: 0.5580 (mt0) cc_final: 0.4973 (mt0) REVERT: u 48 PHE cc_start: 0.7941 (m-80) cc_final: 0.7604 (m-10) REVERT: w 15 SER cc_start: 0.6138 (t) cc_final: 0.5888 (m) REVERT: w 50 GLU cc_start: 0.7475 (tp30) cc_final: 0.7217 (tp30) REVERT: y 15 SER cc_start: 0.6047 (t) cc_final: 0.5748 (m) REVERT: y 23 LEU cc_start: 0.8130 (tp) cc_final: 0.7847 (tp) REVERT: y 34 GLN cc_start: 0.5293 (mt0) cc_final: 0.4910 (mt0) REVERT: y 48 PHE cc_start: 0.7907 (m-80) cc_final: 0.7555 (m-10) REVERT: y 50 GLU cc_start: 0.7519 (tp30) cc_final: 0.7190 (tp30) REVERT: AA 15 SER cc_start: 0.6019 (t) cc_final: 0.5714 (m) REVERT: AA 48 PHE cc_start: 0.8073 (m-80) cc_final: 0.7622 (m-10) REVERT: AA 127 ASN cc_start: 0.8008 (m-40) cc_final: 0.7770 (m110) REVERT: AC 10 PHE cc_start: 0.6844 (m-80) cc_final: 0.6542 (m-10) REVERT: AC 15 SER cc_start: 0.6125 (t) cc_final: 0.5612 (m) REVERT: AE 15 SER cc_start: 0.6063 (t) cc_final: 0.5751 (m) REVERT: AE 90 ARG cc_start: 0.6520 (ttm-80) cc_final: 0.4994 (ttt180) REVERT: AE 127 ASN cc_start: 0.7920 (m-40) cc_final: 0.7514 (t0) REVERT: AG 10 PHE cc_start: 0.6796 (m-80) cc_final: 0.6555 (m-10) REVERT: AG 15 SER cc_start: 0.6154 (t) cc_final: 0.5771 (m) REVERT: AG 25 ASN cc_start: 0.7411 (m-40) cc_final: 0.7133 (m110) REVERT: AG 26 LEU cc_start: 0.8022 (mp) cc_final: 0.7469 (tt) REVERT: AG 38 GLN cc_start: 0.6017 (tp40) cc_final: 0.5550 (pm20) REVERT: AG 48 PHE cc_start: 0.8121 (m-80) cc_final: 0.7554 (m-10) REVERT: AG 53 LYS cc_start: 0.8454 (mppt) cc_final: 0.8034 (mppt) REVERT: AG 90 ARG cc_start: 0.6083 (ttm-80) cc_final: 0.4910 (ttt180) REVERT: AG 127 ASN cc_start: 0.7961 (m-40) cc_final: 0.7691 (m-40) REVERT: AI 15 SER cc_start: 0.6145 (t) cc_final: 0.5766 (m) REVERT: AI 127 ASN cc_start: 0.7618 (m-40) cc_final: 0.7331 (t0) REVERT: AK 9 GLN cc_start: 0.5751 (mt0) cc_final: 0.5508 (mt0) REVERT: AK 15 SER cc_start: 0.6161 (t) cc_final: 0.5692 (m) REVERT: AK 127 ASN cc_start: 0.7733 (m-40) cc_final: 0.7363 (t0) REVERT: AK 151 VAL cc_start: 0.6963 (t) cc_final: 0.6751 (m) REVERT: AM 15 SER cc_start: 0.6178 (t) cc_final: 0.5815 (m) REVERT: AM 26 LEU cc_start: 0.7811 (mp) cc_final: 0.7358 (tt) REVERT: AM 57 GLN cc_start: 0.6078 (OUTLIER) cc_final: 0.5413 (mt0) REVERT: AM 127 ASN cc_start: 0.8039 (m-40) cc_final: 0.7625 (m110) REVERT: AO 15 SER cc_start: 0.6099 (t) cc_final: 0.5656 (m) REVERT: AO 19 ASP cc_start: 0.6031 (t0) cc_final: 0.5599 (p0) REVERT: AO 127 ASN cc_start: 0.7939 (m-40) cc_final: 0.7490 (m110) REVERT: AO 128 LEU cc_start: 0.8440 (tp) cc_final: 0.8042 (tp) REVERT: AO 151 VAL cc_start: 0.6638 (t) cc_final: 0.6389 (m) REVERT: AQ 15 SER cc_start: 0.6175 (t) cc_final: 0.5738 (m) REVERT: AQ 90 ARG cc_start: 0.6432 (ttm-80) cc_final: 0.4943 (ttt180) REVERT: AQ 127 ASN cc_start: 0.7822 (m-40) cc_final: 0.7561 (t0) REVERT: AQ 128 LEU cc_start: 0.8371 (tp) cc_final: 0.8055 (tp) REVERT: AQ 145 GLU cc_start: 0.5242 (OUTLIER) cc_final: 0.4025 (mp0) REVERT: AS 50 GLU cc_start: 0.7289 (tp30) cc_final: 0.7067 (tp30) REVERT: AS 90 ARG cc_start: 0.6322 (ttm-80) cc_final: 0.5876 (mtp180) REVERT: AS 127 ASN cc_start: 0.7810 (m-40) cc_final: 0.7525 (t0) REVERT: AU 15 SER cc_start: 0.6113 (t) cc_final: 0.5654 (m) REVERT: AU 34 GLN cc_start: 0.5410 (mt0) cc_final: 0.5176 (mt0) REVERT: AU 38 GLN cc_start: 0.5846 (tp40) cc_final: 0.5353 (pm20) REVERT: AU 127 ASN cc_start: 0.7801 (m-40) cc_final: 0.7577 (t0) REVERT: AU 128 LEU cc_start: 0.8474 (tp) cc_final: 0.8102 (tp) REVERT: AU 134 ARG cc_start: 0.7211 (mtp85) cc_final: 0.6682 (mtt90) REVERT: AW 15 SER cc_start: 0.6005 (t) cc_final: 0.5755 (m) REVERT: AW 26 LEU cc_start: 0.7683 (mp) cc_final: 0.7401 (tt) REVERT: AW 48 PHE cc_start: 0.8116 (m-80) cc_final: 0.7359 (m-10) REVERT: AW 139 TYR cc_start: 0.6605 (m-80) cc_final: 0.6053 (m-80) REVERT: AY 15 SER cc_start: 0.6232 (t) cc_final: 0.5923 (m) REVERT: AY 47 GLN cc_start: 0.5658 (mm110) cc_final: 0.5443 (mt0) REVERT: AY 90 ARG cc_start: 0.6420 (ttm-80) cc_final: 0.6044 (mtp180) REVERT: AY 127 ASN cc_start: 0.7915 (m-40) cc_final: 0.7644 (t0) REVERT: A0 19 ASP cc_start: 0.6043 (t0) cc_final: 0.5607 (p0) REVERT: A0 90 ARG cc_start: 0.6004 (ttm-80) cc_final: 0.4489 (ttt180) REVERT: A0 127 ASN cc_start: 0.7829 (m-40) cc_final: 0.7538 (t0) REVERT: A0 151 VAL cc_start: 0.6399 (t) cc_final: 0.6193 (m) REVERT: A2 25 ASN cc_start: 0.7661 (m-40) cc_final: 0.7447 (m-40) REVERT: A2 48 PHE cc_start: 0.8113 (m-80) cc_final: 0.7648 (m-10) REVERT: A2 90 ARG cc_start: 0.6143 (ttm-80) cc_final: 0.5899 (mtp-110) REVERT: A4 90 ARG cc_start: 0.6247 (ttm-80) cc_final: 0.5948 (mtp-110) REVERT: A6 15 SER cc_start: 0.6225 (t) cc_final: 0.6017 (m) REVERT: A6 19 ASP cc_start: 0.6159 (t0) cc_final: 0.5618 (p0) REVERT: A6 48 PHE cc_start: 0.8167 (m-80) cc_final: 0.7941 (m-10) REVERT: A6 62 PHE cc_start: 0.7249 (OUTLIER) cc_final: 0.6960 (t80) REVERT: A6 90 ARG cc_start: 0.6441 (ttm-80) cc_final: 0.6042 (mtp-110) REVERT: A6 127 ASN cc_start: 0.7949 (m-40) cc_final: 0.7544 (m110) REVERT: A6 134 ARG cc_start: 0.7008 (mtt90) cc_final: 0.6708 (mpt90) REVERT: A8 19 ASP cc_start: 0.6203 (t0) cc_final: 0.5795 (p0) REVERT: A8 68 LYS cc_start: 0.6175 (mtpt) cc_final: 0.5860 (mmtt) REVERT: A8 127 ASN cc_start: 0.7685 (m-40) cc_final: 0.7425 (t0) outliers start: 368 outliers final: 228 residues processed: 2094 average time/residue: 0.5871 time to fit residues: 2084.9134 Evaluate side-chains 1790 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 236 poor density : 1554 time to evaluate : 5.364 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 11 VAL Chi-restraints excluded: chain A residue 13 LEU Chi-restraints excluded: chain A residue 77 ASP Chi-restraints excluded: chain A residue 136 THR Chi-restraints excluded: chain A residue 138 SER Chi-restraints excluded: chain C residue 4 ILE Chi-restraints excluded: chain C residue 6 THR Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 26 LEU Chi-restraints excluded: chain C residue 128 LEU Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain E residue 111 THR Chi-restraints excluded: chain E residue 125 ILE Chi-restraints excluded: chain E residue 128 LEU Chi-restraints excluded: chain G residue 4 ILE Chi-restraints excluded: chain G residue 6 THR Chi-restraints excluded: chain G residue 11 VAL Chi-restraints excluded: chain G residue 13 LEU Chi-restraints excluded: chain G residue 132 LEU Chi-restraints excluded: chain I residue 6 THR Chi-restraints excluded: chain I residue 11 VAL Chi-restraints excluded: chain I residue 26 LEU Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain K residue 6 THR Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 138 SER Chi-restraints excluded: chain M residue 11 VAL Chi-restraints excluded: chain M residue 59 THR Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain M residue 136 THR Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain O residue 6 THR Chi-restraints excluded: chain O residue 11 VAL Chi-restraints excluded: chain O residue 24 ILE Chi-restraints excluded: chain O residue 53 LYS Chi-restraints excluded: chain O residue 77 ASP Chi-restraints excluded: chain O residue 136 THR Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain Q residue 13 LEU Chi-restraints excluded: chain Q residue 33 ASN Chi-restraints excluded: chain Q residue 136 THR Chi-restraints excluded: chain Q residue 138 SER Chi-restraints excluded: chain S residue 11 VAL Chi-restraints excluded: chain S residue 125 ILE Chi-restraints excluded: chain S residue 136 THR Chi-restraints excluded: chain S residue 138 SER Chi-restraints excluded: chain U residue 11 VAL Chi-restraints excluded: chain U residue 24 ILE Chi-restraints excluded: chain U residue 136 THR Chi-restraints excluded: chain U residue 138 SER Chi-restraints excluded: chain W residue 11 VAL Chi-restraints excluded: chain W residue 53 LYS Chi-restraints excluded: chain W residue 132 LEU Chi-restraints excluded: chain W residue 136 THR Chi-restraints excluded: chain W residue 138 SER Chi-restraints excluded: chain Y residue 6 THR Chi-restraints excluded: chain Y residue 11 VAL Chi-restraints excluded: chain Y residue 132 LEU Chi-restraints excluded: chain 0 residue 11 VAL Chi-restraints excluded: chain 0 residue 136 THR Chi-restraints excluded: chain 0 residue 138 SER Chi-restraints excluded: chain 2 residue 6 THR Chi-restraints excluded: chain 2 residue 11 VAL Chi-restraints excluded: chain 2 residue 23 LEU Chi-restraints excluded: chain 2 residue 125 ILE Chi-restraints excluded: chain 2 residue 136 THR Chi-restraints excluded: chain 2 residue 138 SER Chi-restraints excluded: chain 4 residue 6 THR Chi-restraints excluded: chain 4 residue 132 LEU Chi-restraints excluded: chain 4 residue 136 THR Chi-restraints excluded: chain 4 residue 138 SER Chi-restraints excluded: chain 6 residue 6 THR Chi-restraints excluded: chain 6 residue 11 VAL Chi-restraints excluded: chain 6 residue 132 LEU Chi-restraints excluded: chain 8 residue 6 THR Chi-restraints excluded: chain 8 residue 11 VAL Chi-restraints excluded: chain 8 residue 138 SER Chi-restraints excluded: chain a residue 6 THR Chi-restraints excluded: chain a residue 11 VAL Chi-restraints excluded: chain a residue 13 LEU Chi-restraints excluded: chain a residue 58 VAL Chi-restraints excluded: chain a residue 136 THR Chi-restraints excluded: chain a residue 138 SER Chi-restraints excluded: chain c residue 6 THR Chi-restraints excluded: chain c residue 8 SER Chi-restraints excluded: chain c residue 11 VAL Chi-restraints excluded: chain c residue 13 LEU Chi-restraints excluded: chain c residue 125 ILE Chi-restraints excluded: chain c residue 132 LEU Chi-restraints excluded: chain c residue 136 THR Chi-restraints excluded: chain c residue 138 SER Chi-restraints excluded: chain e residue 6 THR Chi-restraints excluded: chain e residue 11 VAL Chi-restraints excluded: chain e residue 77 ASP Chi-restraints excluded: chain e residue 132 LEU Chi-restraints excluded: chain e residue 138 SER Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 11 VAL Chi-restraints excluded: chain g residue 136 THR Chi-restraints excluded: chain g residue 138 SER Chi-restraints excluded: chain i residue 6 THR Chi-restraints excluded: chain i residue 23 LEU Chi-restraints excluded: chain i residue 136 THR Chi-restraints excluded: chain i residue 138 SER Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 11 VAL Chi-restraints excluded: chain k residue 132 LEU Chi-restraints excluded: chain k residue 136 THR Chi-restraints excluded: chain k residue 138 SER Chi-restraints excluded: chain m residue 6 THR Chi-restraints excluded: chain m residue 11 VAL Chi-restraints excluded: chain m residue 13 LEU Chi-restraints excluded: chain m residue 138 SER Chi-restraints excluded: chain o residue 6 THR Chi-restraints excluded: chain o residue 11 VAL Chi-restraints excluded: chain o residue 13 LEU Chi-restraints excluded: chain o residue 23 LEU Chi-restraints excluded: chain o residue 55 SER Chi-restraints excluded: chain o residue 58 VAL Chi-restraints excluded: chain o residue 77 ASP Chi-restraints excluded: chain o residue 132 LEU Chi-restraints excluded: chain o residue 136 THR Chi-restraints excluded: chain o residue 138 SER Chi-restraints excluded: chain q residue 6 THR Chi-restraints excluded: chain q residue 11 VAL Chi-restraints excluded: chain q residue 77 ASP Chi-restraints excluded: chain q residue 132 LEU Chi-restraints excluded: chain q residue 136 THR Chi-restraints excluded: chain q residue 138 SER Chi-restraints excluded: chain s residue 6 THR Chi-restraints excluded: chain s residue 33 ASN Chi-restraints excluded: chain s residue 58 VAL Chi-restraints excluded: chain s residue 119 VAL Chi-restraints excluded: chain s residue 136 THR Chi-restraints excluded: chain s residue 138 SER Chi-restraints excluded: chain u residue 6 THR Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 119 VAL Chi-restraints excluded: chain u residue 136 THR Chi-restraints excluded: chain u residue 138 SER Chi-restraints excluded: chain w residue 6 THR Chi-restraints excluded: chain w residue 33 ASN Chi-restraints excluded: chain w residue 58 VAL Chi-restraints excluded: chain w residue 136 THR Chi-restraints excluded: chain w residue 138 SER Chi-restraints excluded: chain y residue 6 THR Chi-restraints excluded: chain y residue 136 THR Chi-restraints excluded: chain y residue 138 SER Chi-restraints excluded: chain AA residue 6 THR Chi-restraints excluded: chain AA residue 58 VAL Chi-restraints excluded: chain AA residue 77 ASP Chi-restraints excluded: chain AA residue 136 THR Chi-restraints excluded: chain AA residue 138 SER Chi-restraints excluded: chain AC residue 6 THR Chi-restraints excluded: chain AC residue 58 VAL Chi-restraints excluded: chain AC residue 136 THR Chi-restraints excluded: chain AC residue 138 SER Chi-restraints excluded: chain AE residue 6 THR Chi-restraints excluded: chain AE residue 58 VAL Chi-restraints excluded: chain AE residue 59 THR Chi-restraints excluded: chain AE residue 136 THR Chi-restraints excluded: chain AE residue 138 SER Chi-restraints excluded: chain AG residue 23 LEU Chi-restraints excluded: chain AG residue 136 THR Chi-restraints excluded: chain AG residue 138 SER Chi-restraints excluded: chain AI residue 6 THR Chi-restraints excluded: chain AI residue 23 LEU Chi-restraints excluded: chain AI residue 58 VAL Chi-restraints excluded: chain AI residue 138 SER Chi-restraints excluded: chain AK residue 59 THR Chi-restraints excluded: chain AK residue 77 ASP Chi-restraints excluded: chain AK residue 136 THR Chi-restraints excluded: chain AK residue 138 SER Chi-restraints excluded: chain AM residue 57 GLN Chi-restraints excluded: chain AM residue 59 THR Chi-restraints excluded: chain AM residue 77 ASP Chi-restraints excluded: chain AM residue 132 LEU Chi-restraints excluded: chain AM residue 136 THR Chi-restraints excluded: chain AM residue 138 SER Chi-restraints excluded: chain AO residue 58 VAL Chi-restraints excluded: chain AO residue 77 ASP Chi-restraints excluded: chain AO residue 136 THR Chi-restraints excluded: chain AO residue 138 SER Chi-restraints excluded: chain AQ residue 77 ASP Chi-restraints excluded: chain AQ residue 136 THR Chi-restraints excluded: chain AQ residue 138 SER Chi-restraints excluded: chain AQ residue 145 GLU Chi-restraints excluded: chain AS residue 59 THR Chi-restraints excluded: chain AS residue 77 ASP Chi-restraints excluded: chain AS residue 136 THR Chi-restraints excluded: chain AU residue 58 VAL Chi-restraints excluded: chain AU residue 77 ASP Chi-restraints excluded: chain AU residue 79 LEU Chi-restraints excluded: chain AU residue 136 THR Chi-restraints excluded: chain AW residue 33 ASN Chi-restraints excluded: chain AW residue 34 GLN Chi-restraints excluded: chain AW residue 77 ASP Chi-restraints excluded: chain AW residue 132 LEU Chi-restraints excluded: chain AW residue 136 THR Chi-restraints excluded: chain AY residue 23 LEU Chi-restraints excluded: chain AY residue 136 THR Chi-restraints excluded: chain A0 residue 13 LEU Chi-restraints excluded: chain A0 residue 23 LEU Chi-restraints excluded: chain A0 residue 58 VAL Chi-restraints excluded: chain A0 residue 77 ASP Chi-restraints excluded: chain A0 residue 125 ILE Chi-restraints excluded: chain A0 residue 132 LEU Chi-restraints excluded: chain A0 residue 136 THR Chi-restraints excluded: chain A0 residue 138 SER Chi-restraints excluded: chain A2 residue 6 THR Chi-restraints excluded: chain A2 residue 8 SER Chi-restraints excluded: chain A2 residue 77 ASP Chi-restraints excluded: chain A2 residue 138 SER Chi-restraints excluded: chain A4 residue 6 THR Chi-restraints excluded: chain A4 residue 8 SER Chi-restraints excluded: chain A4 residue 11 VAL Chi-restraints excluded: chain A4 residue 23 LEU Chi-restraints excluded: chain A4 residue 58 VAL Chi-restraints excluded: chain A4 residue 77 ASP Chi-restraints excluded: chain A4 residue 136 THR Chi-restraints excluded: chain A4 residue 138 SER Chi-restraints excluded: chain A6 residue 6 THR Chi-restraints excluded: chain A6 residue 11 VAL Chi-restraints excluded: chain A6 residue 58 VAL Chi-restraints excluded: chain A6 residue 62 PHE Chi-restraints excluded: chain A6 residue 77 ASP Chi-restraints excluded: chain A6 residue 132 LEU Chi-restraints excluded: chain A6 residue 136 THR Chi-restraints excluded: chain A6 residue 138 SER Chi-restraints excluded: chain A8 residue 6 THR Chi-restraints excluded: chain A8 residue 11 VAL Chi-restraints excluded: chain A8 residue 23 LEU Chi-restraints excluded: chain A8 residue 43 VAL Chi-restraints excluded: chain A8 residue 138 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 660 optimal weight: 20.0000 chunk 502 optimal weight: 0.9990 chunk 347 optimal weight: 3.9990 chunk 74 optimal weight: 9.9990 chunk 319 optimal weight: 0.5980 chunk 449 optimal weight: 5.9990 chunk 671 optimal weight: 2.9990 chunk 710 optimal weight: 0.0670 chunk 350 optimal weight: 7.9990 chunk 636 optimal weight: 0.9990 chunk 191 optimal weight: 2.9990 overall best weight: 1.1324 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 33 ASN C 38 GLN C 39 GLN ** C 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 29 ASN E 38 GLN ** E 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 91 ASN G 29 ASN ** G 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 9 GLN ** I 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 25 ASN ** K 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 45 GLN ** K 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 45 GLN ** M 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 29 ASN ** O 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 45 GLN ** Q 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 29 ASN S 38 GLN S 45 GLN U 45 GLN ** W 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 29 ASN W 38 GLN W 45 GLN ** W 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 9 GLN Y 29 ASN Y 38 GLN Y 45 GLN ** Y 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0 29 ASN 0 38 GLN 0 45 GLN 0 47 GLN ** 2 91 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 39 GLN 4 45 GLN 6 45 GLN 8 39 GLN 8 45 GLN 8 47 GLN a 45 GLN ** a 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 45 GLN ** c 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 45 GLN ** e 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 45 GLN i 45 GLN k 47 GLN ** m 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 33 ASN q 33 ASN s 47 GLN s 73 ASN u 33 ASN u 73 ASN w 29 ASN ** w 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 91 ASN w 127 ASN y 45 GLN AA 34 GLN AA 38 GLN AA 45 GLN ** AC 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** AC 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 91 ASN AC 127 ASN ** AE 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 91 ASN AG 34 GLN AG 91 ASN AI 34 GLN AI 45 GLN ** AK 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AK 91 ASN AM 34 GLN AM 73 ASN ** AO 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 91 ASN AQ 34 GLN AQ 91 ASN AS 34 GLN AU 57 GLN ** AU 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 91 ASN ** AW 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AY 73 ASN AY 91 ASN A0 47 GLN A0 73 ASN A0 91 ASN A2 38 GLN A2 73 ASN A2 91 ASN A4 38 GLN A4 73 ASN A4 91 ASN A6 91 ASN Total number of N/Q/H flips: 81 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6462 moved from start: 0.6042 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 63945 Z= 0.184 Angle : 0.622 12.903 88004 Z= 0.322 Chirality : 0.041 0.178 10437 Planarity : 0.004 0.037 10878 Dihedral : 11.707 72.353 10094 Min Nonbonded Distance : 2.155 Molprobity Statistics. All-atom Clashscore : 12.80 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.72 % Favored : 96.28 % Rotamer: Outliers : 4.73 % Allowed : 19.15 % Favored : 76.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.14 (0.09), residues: 7399 helix: -0.95 (0.07), residues: 4116 sheet: None (None), residues: 0 loop : -1.97 (0.10), residues: 3283 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP W 152 PHE 0.023 0.002 PHEA2 67 TYR 0.010 0.001 TYRA4 70 ARG 0.006 0.000 ARG C 41 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2012 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 313 poor density : 1699 time to evaluate : 5.390 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 15 SER cc_start: 0.5926 (t) cc_final: 0.5516 (m) REVERT: A 48 PHE cc_start: 0.7956 (m-80) cc_final: 0.7527 (m-10) REVERT: A 53 LYS cc_start: 0.8407 (mppt) cc_final: 0.8031 (mmtm) REVERT: A 127 ASN cc_start: 0.8087 (m-40) cc_final: 0.7804 (m110) REVERT: C 48 PHE cc_start: 0.7757 (m-80) cc_final: 0.7412 (m-10) REVERT: C 68 LYS cc_start: 0.7289 (OUTLIER) cc_final: 0.7030 (mttm) REVERT: C 89 THR cc_start: 0.7024 (m) cc_final: 0.6646 (p) REVERT: C 127 ASN cc_start: 0.7515 (m-40) cc_final: 0.7117 (m110) REVERT: E 89 THR cc_start: 0.6840 (m) cc_final: 0.6555 (p) REVERT: E 127 ASN cc_start: 0.7518 (m-40) cc_final: 0.7178 (t0) REVERT: G 48 PHE cc_start: 0.7805 (m-80) cc_final: 0.7314 (m-10) REVERT: G 83 LEU cc_start: 0.8424 (tp) cc_final: 0.8194 (tt) REVERT: G 127 ASN cc_start: 0.7487 (m-40) cc_final: 0.7050 (m110) REVERT: G 141 ARG cc_start: 0.6794 (OUTLIER) cc_final: 0.5904 (ttm170) REVERT: G 151 VAL cc_start: 0.6928 (p) cc_final: 0.6689 (m) REVERT: I 48 PHE cc_start: 0.7926 (m-80) cc_final: 0.7346 (m-10) REVERT: I 143 SER cc_start: 0.6319 (m) cc_final: 0.6063 (t) REVERT: K 24 ILE cc_start: 0.7908 (OUTLIER) cc_final: 0.7477 (tp) REVERT: K 34 GLN cc_start: 0.5323 (mt0) cc_final: 0.5005 (mt0) REVERT: K 48 PHE cc_start: 0.7978 (m-80) cc_final: 0.7465 (m-10) REVERT: K 141 ARG cc_start: 0.6790 (OUTLIER) cc_final: 0.6102 (ttm170) REVERT: M 34 GLN cc_start: 0.5313 (mt0) cc_final: 0.4761 (mt0) REVERT: M 48 PHE cc_start: 0.7768 (m-80) cc_final: 0.7294 (m-10) REVERT: M 53 LYS cc_start: 0.8353 (mtmm) cc_final: 0.8017 (mtpt) REVERT: M 83 LEU cc_start: 0.8613 (tp) cc_final: 0.8265 (tt) REVERT: M 89 THR cc_start: 0.7083 (m) cc_final: 0.6760 (p) REVERT: M 127 ASN cc_start: 0.7737 (m-40) cc_final: 0.7174 (m-40) REVERT: M 151 VAL cc_start: 0.7053 (p) cc_final: 0.6770 (m) REVERT: O 48 PHE cc_start: 0.7792 (m-80) cc_final: 0.7311 (m-10) REVERT: O 83 LEU cc_start: 0.8489 (tp) cc_final: 0.8229 (tt) REVERT: O 127 ASN cc_start: 0.7761 (m-40) cc_final: 0.7373 (t0) REVERT: O 151 VAL cc_start: 0.7192 (p) cc_final: 0.6895 (m) REVERT: Q 48 PHE cc_start: 0.7874 (m-80) cc_final: 0.7377 (m-10) REVERT: Q 53 LYS cc_start: 0.8234 (mtmm) cc_final: 0.7831 (mtpt) REVERT: Q 127 ASN cc_start: 0.7689 (m-40) cc_final: 0.7156 (m-40) REVERT: Q 151 VAL cc_start: 0.7057 (p) cc_final: 0.6705 (m) REVERT: S 48 PHE cc_start: 0.7829 (m-80) cc_final: 0.7627 (m-10) REVERT: S 151 VAL cc_start: 0.7218 (p) cc_final: 0.6964 (m) REVERT: U 19 ASP cc_start: 0.6536 (t0) cc_final: 0.6289 (t0) REVERT: U 24 ILE cc_start: 0.7835 (OUTLIER) cc_final: 0.7583 (tp) REVERT: U 53 LYS cc_start: 0.8283 (mppt) cc_final: 0.8052 (mtpt) REVERT: U 127 ASN cc_start: 0.7695 (m-40) cc_final: 0.7340 (m110) REVERT: U 143 SER cc_start: 0.6152 (m) cc_final: 0.5898 (t) REVERT: U 151 VAL cc_start: 0.7172 (p) cc_final: 0.6899 (m) REVERT: W 15 SER cc_start: 0.5831 (t) cc_final: 0.5270 (m) REVERT: W 48 PHE cc_start: 0.7931 (m-80) cc_final: 0.7729 (m-10) REVERT: W 151 VAL cc_start: 0.6936 (p) cc_final: 0.6699 (m) REVERT: Y 15 SER cc_start: 0.6050 (t) cc_final: 0.5525 (m) REVERT: Y 127 ASN cc_start: 0.7722 (m-40) cc_final: 0.7422 (m-40) REVERT: 0 15 SER cc_start: 0.6202 (t) cc_final: 0.5681 (m) REVERT: 0 48 PHE cc_start: 0.7874 (m-80) cc_final: 0.7299 (m-10) REVERT: 0 53 LYS cc_start: 0.8405 (mtmm) cc_final: 0.8159 (mmtm) REVERT: 0 127 ASN cc_start: 0.7782 (m-40) cc_final: 0.7290 (m110) REVERT: 0 128 LEU cc_start: 0.8405 (tt) cc_final: 0.8024 (tt) REVERT: 2 15 SER cc_start: 0.5939 (t) cc_final: 0.5418 (m) REVERT: 2 19 ASP cc_start: 0.6323 (t0) cc_final: 0.5801 (p0) REVERT: 2 53 LYS cc_start: 0.8416 (mtmm) cc_final: 0.7927 (mtpt) REVERT: 2 83 LEU cc_start: 0.8614 (tp) cc_final: 0.8353 (tt) REVERT: 2 127 ASN cc_start: 0.7711 (m-40) cc_final: 0.7247 (m-40) REVERT: 4 15 SER cc_start: 0.6022 (t) cc_final: 0.5435 (m) REVERT: 4 19 ASP cc_start: 0.6439 (t0) cc_final: 0.5460 (p0) REVERT: 4 48 PHE cc_start: 0.7882 (m-80) cc_final: 0.7379 (m-10) REVERT: 4 53 LYS cc_start: 0.8453 (mppt) cc_final: 0.8179 (mmtm) REVERT: 6 15 SER cc_start: 0.6139 (t) cc_final: 0.5421 (m) REVERT: 6 24 ILE cc_start: 0.7969 (OUTLIER) cc_final: 0.7487 (tp) REVERT: 6 48 PHE cc_start: 0.8005 (m-80) cc_final: 0.7414 (m-10) REVERT: 6 68 LYS cc_start: 0.7007 (mtpt) cc_final: 0.6649 (mtpm) REVERT: 8 34 GLN cc_start: 0.5553 (mt0) cc_final: 0.4909 (mt0) REVERT: 8 83 LEU cc_start: 0.8106 (tp) cc_final: 0.7727 (tt) REVERT: 8 127 ASN cc_start: 0.7792 (m-40) cc_final: 0.7403 (m110) REVERT: a 15 SER cc_start: 0.6027 (t) cc_final: 0.5700 (m) REVERT: a 68 LYS cc_start: 0.7383 (mtpt) cc_final: 0.7052 (mttm) REVERT: c 15 SER cc_start: 0.5920 (t) cc_final: 0.5533 (m) REVERT: c 127 ASN cc_start: 0.7574 (m-40) cc_final: 0.7191 (m110) REVERT: e 15 SER cc_start: 0.6130 (t) cc_final: 0.5716 (m) REVERT: e 48 PHE cc_start: 0.7964 (m-10) cc_final: 0.7760 (m-80) REVERT: e 127 ASN cc_start: 0.7912 (m-40) cc_final: 0.7649 (t0) REVERT: g 15 SER cc_start: 0.6051 (t) cc_final: 0.5716 (m) REVERT: g 127 ASN cc_start: 0.7797 (m-40) cc_final: 0.7274 (m110) REVERT: i 15 SER cc_start: 0.6181 (t) cc_final: 0.5759 (m) REVERT: i 19 ASP cc_start: 0.6511 (t0) cc_final: 0.5536 (p0) REVERT: i 34 GLN cc_start: 0.5273 (mt0) cc_final: 0.4797 (mt0) REVERT: i 127 ASN cc_start: 0.8009 (m-40) cc_final: 0.7633 (t0) REVERT: k 15 SER cc_start: 0.5863 (t) cc_final: 0.5413 (m) REVERT: k 127 ASN cc_start: 0.8012 (m-40) cc_final: 0.7440 (m-40) REVERT: m 19 ASP cc_start: 0.6380 (t0) cc_final: 0.5664 (p0) REVERT: m 53 LYS cc_start: 0.8440 (mppt) cc_final: 0.8174 (mmtm) REVERT: o 15 SER cc_start: 0.5817 (t) cc_final: 0.5594 (m) REVERT: o 48 PHE cc_start: 0.7937 (m-80) cc_final: 0.7364 (m-10) REVERT: o 53 LYS cc_start: 0.8343 (mppt) cc_final: 0.8084 (mtpt) REVERT: o 127 ASN cc_start: 0.7969 (m-40) cc_final: 0.7627 (m-40) REVERT: q 50 GLU cc_start: 0.7540 (tp30) cc_final: 0.7230 (tp30) REVERT: q 127 ASN cc_start: 0.7844 (m-40) cc_final: 0.7543 (m110) REVERT: s 15 SER cc_start: 0.5962 (t) cc_final: 0.5698 (m) REVERT: s 19 ASP cc_start: 0.6607 (t0) cc_final: 0.5865 (p0) REVERT: s 127 ASN cc_start: 0.7846 (m-40) cc_final: 0.7440 (m-40) REVERT: u 48 PHE cc_start: 0.7991 (m-80) cc_final: 0.7488 (m-10) REVERT: w 15 SER cc_start: 0.5922 (t) cc_final: 0.5629 (m) REVERT: w 19 ASP cc_start: 0.6201 (t0) cc_final: 0.5553 (p0) REVERT: w 127 ASN cc_start: 0.8154 (m-40) cc_final: 0.7551 (m-40) REVERT: y 23 LEU cc_start: 0.8094 (tp) cc_final: 0.7876 (tp) REVERT: y 48 PHE cc_start: 0.7905 (m-80) cc_final: 0.7434 (m-10) REVERT: y 50 GLU cc_start: 0.7499 (tp30) cc_final: 0.7226 (tp30) REVERT: y 127 ASN cc_start: 0.8163 (m-40) cc_final: 0.7588 (m-40) REVERT: y 151 VAL cc_start: 0.6673 (t) cc_final: 0.6366 (m) REVERT: AA 15 SER cc_start: 0.5905 (t) cc_final: 0.5583 (m) REVERT: AA 48 PHE cc_start: 0.8019 (m-80) cc_final: 0.7440 (m-10) REVERT: AA 127 ASN cc_start: 0.8031 (m-40) cc_final: 0.7820 (m110) REVERT: AC 10 PHE cc_start: 0.6672 (m-80) cc_final: 0.6299 (m-10) REVERT: AC 15 SER cc_start: 0.5825 (t) cc_final: 0.5395 (m) REVERT: AC 24 ILE cc_start: 0.7932 (mp) cc_final: 0.7728 (mp) REVERT: AC 90 ARG cc_start: 0.6209 (ttm-80) cc_final: 0.4790 (ttt180) REVERT: AE 15 SER cc_start: 0.5818 (t) cc_final: 0.5529 (m) REVERT: AE 50 GLU cc_start: 0.7478 (OUTLIER) cc_final: 0.6512 (mp0) REVERT: AE 53 LYS cc_start: 0.8393 (mppt) cc_final: 0.8095 (mptt) REVERT: AE 90 ARG cc_start: 0.6353 (ttm-80) cc_final: 0.4907 (ttt180) REVERT: AE 127 ASN cc_start: 0.7943 (m-40) cc_final: 0.7421 (t0) REVERT: AG 15 SER cc_start: 0.5968 (t) cc_final: 0.5393 (m) REVERT: AG 25 ASN cc_start: 0.7521 (m-40) cc_final: 0.7281 (m110) REVERT: AG 26 LEU cc_start: 0.7927 (OUTLIER) cc_final: 0.7466 (tt) REVERT: AG 38 GLN cc_start: 0.5939 (tp40) cc_final: 0.5633 (pm20) REVERT: AG 50 GLU cc_start: 0.7339 (OUTLIER) cc_final: 0.6504 (mp0) REVERT: AG 53 LYS cc_start: 0.8427 (mppt) cc_final: 0.8167 (mptt) REVERT: AG 90 ARG cc_start: 0.5807 (ttm-80) cc_final: 0.4720 (ttt180) REVERT: AG 91 ASN cc_start: 0.7880 (OUTLIER) cc_final: 0.7527 (m-40) REVERT: AG 127 ASN cc_start: 0.7956 (m-40) cc_final: 0.7655 (m-40) REVERT: AI 15 SER cc_start: 0.6034 (t) cc_final: 0.5624 (m) REVERT: AI 53 LYS cc_start: 0.8349 (mppt) cc_final: 0.7944 (mptt) REVERT: AI 91 ASN cc_start: 0.7729 (p0) cc_final: 0.7425 (t0) REVERT: AK 15 SER cc_start: 0.5977 (t) cc_final: 0.5418 (m) REVERT: AK 87 PHE cc_start: 0.5897 (m-80) cc_final: 0.5657 (m-80) REVERT: AK 91 ASN cc_start: 0.7655 (OUTLIER) cc_final: 0.7145 (m-40) REVERT: AK 127 ASN cc_start: 0.7728 (m-40) cc_final: 0.7267 (t0) REVERT: AK 151 VAL cc_start: 0.7058 (t) cc_final: 0.6853 (m) REVERT: AM 15 SER cc_start: 0.5949 (t) cc_final: 0.5584 (m) REVERT: AM 50 GLU cc_start: 0.7224 (OUTLIER) cc_final: 0.6401 (mp0) REVERT: AM 127 ASN cc_start: 0.8044 (m-40) cc_final: 0.7603 (t0) REVERT: AO 15 SER cc_start: 0.5935 (t) cc_final: 0.5503 (m) REVERT: AO 90 ARG cc_start: 0.6069 (ttm-80) cc_final: 0.4718 (ttt180) REVERT: AO 127 ASN cc_start: 0.7908 (m-40) cc_final: 0.7511 (t0) REVERT: AQ 19 ASP cc_start: 0.6337 (t0) cc_final: 0.5712 (p0) REVERT: AQ 90 ARG cc_start: 0.6228 (ttm-80) cc_final: 0.4813 (ttt180) REVERT: AQ 127 ASN cc_start: 0.7855 (m-40) cc_final: 0.7437 (t0) REVERT: AQ 145 GLU cc_start: 0.5332 (OUTLIER) cc_final: 0.3933 (mp0) REVERT: AS 90 ARG cc_start: 0.6193 (ttm-80) cc_final: 0.4769 (ttt180) REVERT: AS 127 ASN cc_start: 0.7705 (m-40) cc_final: 0.7441 (t0) REVERT: AU 15 SER cc_start: 0.5816 (t) cc_final: 0.5408 (m) REVERT: AU 90 ARG cc_start: 0.5998 (mtp180) cc_final: 0.4335 (ttt180) REVERT: AU 128 LEU cc_start: 0.8462 (tp) cc_final: 0.8129 (tp) REVERT: AU 134 ARG cc_start: 0.7192 (mtp85) cc_final: 0.6705 (mtt90) REVERT: AW 15 SER cc_start: 0.5839 (t) cc_final: 0.5432 (m) REVERT: AW 19 ASP cc_start: 0.6070 (t0) cc_final: 0.5444 (p0) REVERT: AW 73 ASN cc_start: 0.8028 (m-40) cc_final: 0.7590 (m-40) REVERT: AW 90 ARG cc_start: 0.6351 (ttm-80) cc_final: 0.4738 (ttt180) REVERT: AW 139 TYR cc_start: 0.6578 (m-80) cc_final: 0.6076 (m-80) REVERT: AY 15 SER cc_start: 0.6098 (t) cc_final: 0.5542 (m) REVERT: AY 19 ASP cc_start: 0.5896 (t0) cc_final: 0.5633 (p0) REVERT: AY 26 LEU cc_start: 0.7417 (mp) cc_final: 0.7057 (tp) REVERT: AY 47 GLN cc_start: 0.5542 (mm110) cc_final: 0.5323 (mt0) REVERT: AY 90 ARG cc_start: 0.6489 (ttm-80) cc_final: 0.6145 (mtp180) REVERT: AY 127 ASN cc_start: 0.7736 (m-40) cc_final: 0.7528 (t0) REVERT: A0 19 ASP cc_start: 0.5999 (t0) cc_final: 0.5733 (p0) REVERT: A0 26 LEU cc_start: 0.7337 (mp) cc_final: 0.7025 (tp) REVERT: A0 50 GLU cc_start: 0.7437 (OUTLIER) cc_final: 0.6529 (mp0) REVERT: A0 90 ARG cc_start: 0.6105 (ttm-80) cc_final: 0.4701 (ttt180) REVERT: A0 134 ARG cc_start: 0.6814 (mtt90) cc_final: 0.6410 (mpt90) REVERT: A0 139 TYR cc_start: 0.5735 (m-80) cc_final: 0.5405 (m-80) REVERT: A2 134 ARG cc_start: 0.7086 (mtt90) cc_final: 0.6589 (mpt90) REVERT: A4 90 ARG cc_start: 0.6219 (ttm-80) cc_final: 0.5980 (mtp-110) REVERT: A4 127 ASN cc_start: 0.7817 (m-40) cc_final: 0.7526 (t0) REVERT: A6 15 SER cc_start: 0.5987 (t) cc_final: 0.5557 (m) REVERT: A6 19 ASP cc_start: 0.6205 (t0) cc_final: 0.5872 (p0) REVERT: A6 38 GLN cc_start: 0.4775 (pm20) cc_final: 0.3951 (mm-40) REVERT: A6 48 PHE cc_start: 0.8104 (m-80) cc_final: 0.7648 (m-10) REVERT: A6 53 LYS cc_start: 0.8288 (mttp) cc_final: 0.7981 (mptt) REVERT: A6 90 ARG cc_start: 0.6436 (ttm-80) cc_final: 0.5693 (mtp-110) REVERT: A6 113 ARG cc_start: 0.6732 (ptm160) cc_final: 0.6526 (ptp-170) REVERT: A6 127 ASN cc_start: 0.7870 (m-40) cc_final: 0.7575 (t0) REVERT: A6 134 ARG cc_start: 0.6915 (mtt90) cc_final: 0.6658 (mpt90) REVERT: A8 68 LYS cc_start: 0.6218 (mtpt) cc_final: 0.5852 (mmtm) REVERT: A8 127 ASN cc_start: 0.7699 (m-40) cc_final: 0.7440 (t0) REVERT: A8 139 TYR cc_start: 0.6344 (m-80) cc_final: 0.6052 (m-80) outliers start: 313 outliers final: 221 residues processed: 1872 average time/residue: 0.6090 time to fit residues: 1918.6704 Evaluate side-chains 1726 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 235 poor density : 1491 time to evaluate : 5.349 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 77 ASP Chi-restraints excluded: chain A residue 138 SER Chi-restraints excluded: chain C residue 4 ILE Chi-restraints excluded: chain C residue 6 THR Chi-restraints excluded: chain C residue 68 LYS Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 141 ARG Chi-restraints excluded: chain E residue 11 VAL Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 128 LEU Chi-restraints excluded: chain E residue 136 THR Chi-restraints excluded: chain G residue 4 ILE Chi-restraints excluded: chain G residue 6 THR Chi-restraints excluded: chain G residue 13 LEU Chi-restraints excluded: chain G residue 132 LEU Chi-restraints excluded: chain G residue 141 ARG Chi-restraints excluded: chain I residue 4 ILE Chi-restraints excluded: chain I residue 6 THR Chi-restraints excluded: chain I residue 89 THR Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain K residue 6 THR Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 24 ILE Chi-restraints excluded: chain K residue 128 LEU Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 138 SER Chi-restraints excluded: chain K residue 141 ARG Chi-restraints excluded: chain M residue 11 VAL Chi-restraints excluded: chain M residue 119 VAL Chi-restraints excluded: chain M residue 136 THR Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain O residue 6 THR Chi-restraints excluded: chain O residue 11 VAL Chi-restraints excluded: chain O residue 77 ASP Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 136 THR Chi-restraints excluded: chain O residue 141 ARG Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain Q residue 33 ASN Chi-restraints excluded: chain Q residue 136 THR Chi-restraints excluded: chain Q residue 138 SER Chi-restraints excluded: chain S residue 4 ILE Chi-restraints excluded: chain S residue 11 VAL Chi-restraints excluded: chain S residue 13 LEU Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 138 SER Chi-restraints excluded: chain S residue 141 ARG Chi-restraints excluded: chain U residue 11 VAL Chi-restraints excluded: chain U residue 13 LEU Chi-restraints excluded: chain U residue 24 ILE Chi-restraints excluded: chain U residue 89 THR Chi-restraints excluded: chain U residue 138 SER Chi-restraints excluded: chain W residue 11 VAL Chi-restraints excluded: chain W residue 132 LEU Chi-restraints excluded: chain W residue 138 SER Chi-restraints excluded: chain Y residue 6 THR Chi-restraints excluded: chain Y residue 13 LEU Chi-restraints excluded: chain Y residue 132 LEU Chi-restraints excluded: chain 0 residue 89 THR Chi-restraints excluded: chain 0 residue 132 LEU Chi-restraints excluded: chain 0 residue 136 THR Chi-restraints excluded: chain 0 residue 138 SER Chi-restraints excluded: chain 2 residue 6 THR Chi-restraints excluded: chain 2 residue 138 SER Chi-restraints excluded: chain 4 residue 6 THR Chi-restraints excluded: chain 4 residue 11 VAL Chi-restraints excluded: chain 4 residue 77 ASP Chi-restraints excluded: chain 4 residue 132 LEU Chi-restraints excluded: chain 4 residue 138 SER Chi-restraints excluded: chain 6 residue 6 THR Chi-restraints excluded: chain 6 residue 11 VAL Chi-restraints excluded: chain 6 residue 24 ILE Chi-restraints excluded: chain 6 residue 119 VAL Chi-restraints excluded: chain 6 residue 132 LEU Chi-restraints excluded: chain 8 residue 6 THR Chi-restraints excluded: chain 8 residue 11 VAL Chi-restraints excluded: chain 8 residue 23 LEU Chi-restraints excluded: chain 8 residue 138 SER Chi-restraints excluded: chain a residue 6 THR Chi-restraints excluded: chain a residue 11 VAL Chi-restraints excluded: chain a residue 13 LEU Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 132 LEU Chi-restraints excluded: chain a residue 138 SER Chi-restraints excluded: chain c residue 6 THR Chi-restraints excluded: chain c residue 8 SER Chi-restraints excluded: chain c residue 11 VAL Chi-restraints excluded: chain c residue 13 LEU Chi-restraints excluded: chain c residue 119 VAL Chi-restraints excluded: chain c residue 132 LEU Chi-restraints excluded: chain c residue 138 SER Chi-restraints excluded: chain e residue 6 THR Chi-restraints excluded: chain e residue 11 VAL Chi-restraints excluded: chain e residue 77 ASP Chi-restraints excluded: chain e residue 132 LEU Chi-restraints excluded: chain e residue 138 SER Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 11 VAL Chi-restraints excluded: chain g residue 138 SER Chi-restraints excluded: chain i residue 6 THR Chi-restraints excluded: chain i residue 23 LEU Chi-restraints excluded: chain i residue 77 ASP Chi-restraints excluded: chain i residue 125 ILE Chi-restraints excluded: chain i residue 132 LEU Chi-restraints excluded: chain i residue 138 SER Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 11 VAL Chi-restraints excluded: chain k residue 125 ILE Chi-restraints excluded: chain k residue 132 LEU Chi-restraints excluded: chain k residue 138 SER Chi-restraints excluded: chain m residue 6 THR Chi-restraints excluded: chain m residue 119 VAL Chi-restraints excluded: chain m residue 138 SER Chi-restraints excluded: chain o residue 6 THR Chi-restraints excluded: chain o residue 11 VAL Chi-restraints excluded: chain o residue 13 LEU Chi-restraints excluded: chain o residue 119 VAL Chi-restraints excluded: chain o residue 132 LEU Chi-restraints excluded: chain o residue 138 SER Chi-restraints excluded: chain q residue 6 THR Chi-restraints excluded: chain q residue 11 VAL Chi-restraints excluded: chain q residue 33 ASN Chi-restraints excluded: chain q residue 77 ASP Chi-restraints excluded: chain q residue 138 SER Chi-restraints excluded: chain s residue 6 THR Chi-restraints excluded: chain s residue 11 VAL Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 33 ASN Chi-restraints excluded: chain s residue 138 SER Chi-restraints excluded: chain u residue 6 THR Chi-restraints excluded: chain u residue 11 VAL Chi-restraints excluded: chain u residue 33 ASN Chi-restraints excluded: chain u residue 119 VAL Chi-restraints excluded: chain u residue 138 SER Chi-restraints excluded: chain w residue 6 THR Chi-restraints excluded: chain w residue 11 VAL Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 138 SER Chi-restraints excluded: chain y residue 6 THR Chi-restraints excluded: chain y residue 138 SER Chi-restraints excluded: chain AA residue 6 THR Chi-restraints excluded: chain AA residue 11 VAL Chi-restraints excluded: chain AA residue 138 SER Chi-restraints excluded: chain AC residue 6 THR Chi-restraints excluded: chain AC residue 11 VAL Chi-restraints excluded: chain AC residue 138 SER Chi-restraints excluded: chain AE residue 6 THR Chi-restraints excluded: chain AE residue 50 GLU Chi-restraints excluded: chain AE residue 75 VAL Chi-restraints excluded: chain AE residue 138 SER Chi-restraints excluded: chain AG residue 11 VAL Chi-restraints excluded: chain AG residue 23 LEU Chi-restraints excluded: chain AG residue 26 LEU Chi-restraints excluded: chain AG residue 50 GLU Chi-restraints excluded: chain AG residue 91 ASN Chi-restraints excluded: chain AG residue 138 SER Chi-restraints excluded: chain AI residue 6 THR Chi-restraints excluded: chain AI residue 11 VAL Chi-restraints excluded: chain AI residue 23 LEU Chi-restraints excluded: chain AI residue 138 SER Chi-restraints excluded: chain AK residue 11 VAL Chi-restraints excluded: chain AK residue 58 VAL Chi-restraints excluded: chain AK residue 91 ASN Chi-restraints excluded: chain AK residue 138 SER Chi-restraints excluded: chain AM residue 8 SER Chi-restraints excluded: chain AM residue 50 GLU Chi-restraints excluded: chain AM residue 58 VAL Chi-restraints excluded: chain AM residue 77 ASP Chi-restraints excluded: chain AM residue 132 LEU Chi-restraints excluded: chain AM residue 138 SER Chi-restraints excluded: chain AO residue 11 VAL Chi-restraints excluded: chain AO residue 75 VAL Chi-restraints excluded: chain AO residue 91 ASN Chi-restraints excluded: chain AO residue 136 THR Chi-restraints excluded: chain AO residue 138 SER Chi-restraints excluded: chain AQ residue 11 VAL Chi-restraints excluded: chain AQ residue 33 ASN Chi-restraints excluded: chain AQ residue 58 VAL Chi-restraints excluded: chain AQ residue 77 ASP Chi-restraints excluded: chain AQ residue 136 THR Chi-restraints excluded: chain AQ residue 138 SER Chi-restraints excluded: chain AQ residue 145 GLU Chi-restraints excluded: chain AS residue 11 VAL Chi-restraints excluded: chain AS residue 77 ASP Chi-restraints excluded: chain AS residue 138 SER Chi-restraints excluded: chain AU residue 11 VAL Chi-restraints excluded: chain AU residue 58 VAL Chi-restraints excluded: chain AU residue 59 THR Chi-restraints excluded: chain AU residue 77 ASP Chi-restraints excluded: chain AU residue 91 ASN Chi-restraints excluded: chain AU residue 136 THR Chi-restraints excluded: chain AU residue 138 SER Chi-restraints excluded: chain AW residue 11 VAL Chi-restraints excluded: chain AW residue 59 THR Chi-restraints excluded: chain AW residue 77 ASP Chi-restraints excluded: chain AW residue 138 SER Chi-restraints excluded: chain AY residue 11 VAL Chi-restraints excluded: chain AY residue 23 LEU Chi-restraints excluded: chain AY residue 91 ASN Chi-restraints excluded: chain AY residue 138 SER Chi-restraints excluded: chain A0 residue 11 VAL Chi-restraints excluded: chain A0 residue 23 LEU Chi-restraints excluded: chain A0 residue 50 GLU Chi-restraints excluded: chain A0 residue 58 VAL Chi-restraints excluded: chain A0 residue 77 ASP Chi-restraints excluded: chain A0 residue 91 ASN Chi-restraints excluded: chain A0 residue 132 LEU Chi-restraints excluded: chain A0 residue 138 SER Chi-restraints excluded: chain A2 residue 6 THR Chi-restraints excluded: chain A2 residue 8 SER Chi-restraints excluded: chain A2 residue 11 VAL Chi-restraints excluded: chain A2 residue 23 LEU Chi-restraints excluded: chain A2 residue 77 ASP Chi-restraints excluded: chain A2 residue 91 ASN Chi-restraints excluded: chain A2 residue 136 THR Chi-restraints excluded: chain A2 residue 138 SER Chi-restraints excluded: chain A4 residue 6 THR Chi-restraints excluded: chain A4 residue 8 SER Chi-restraints excluded: chain A4 residue 11 VAL Chi-restraints excluded: chain A4 residue 23 LEU Chi-restraints excluded: chain A4 residue 77 ASP Chi-restraints excluded: chain A4 residue 138 SER Chi-restraints excluded: chain A6 residue 6 THR Chi-restraints excluded: chain A6 residue 11 VAL Chi-restraints excluded: chain A6 residue 77 ASP Chi-restraints excluded: chain A6 residue 125 ILE Chi-restraints excluded: chain A6 residue 138 SER Chi-restraints excluded: chain A8 residue 6 THR Chi-restraints excluded: chain A8 residue 11 VAL Chi-restraints excluded: chain A8 residue 23 LEU Chi-restraints excluded: chain A8 residue 77 ASP Chi-restraints excluded: chain A8 residue 136 THR Chi-restraints excluded: chain A8 residue 138 SER Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 591 optimal weight: 5.9990 chunk 403 optimal weight: 9.9990 chunk 10 optimal weight: 6.9990 chunk 528 optimal weight: 6.9990 chunk 293 optimal weight: 9.9990 chunk 606 optimal weight: 0.8980 chunk 491 optimal weight: 10.0000 chunk 0 optimal weight: 10.0000 chunk 362 optimal weight: 0.5980 chunk 637 optimal weight: 1.9990 chunk 179 optimal weight: 20.0000 overall best weight: 3.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 29 ASN C 33 ASN E 33 ASN E 39 GLN ** E 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 45 GLN ** G 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 39 GLN ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 45 GLN ** K 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 45 GLN Q 33 ASN Q 38 GLN S 33 ASN S 39 GLN U 39 GLN W 33 ASN W 47 GLN 0 29 ASN 0 39 GLN 0 45 GLN ** 0 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 2 45 GLN 4 9 GLN 4 45 GLN 6 45 GLN 8 45 GLN ** 8 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 39 GLN ** c 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 39 GLN ** e 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 39 GLN ** i 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** k 91 ASN m 34 GLN m 39 GLN o 39 GLN ** o 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** q 33 ASN q 91 ASN s 33 ASN s 73 ASN ** u 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 73 ASN w 45 GLN ** w 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 91 ASN y 45 GLN y 91 ASN AA 45 GLN AC 127 ASN AE 34 GLN ** AE 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AE 91 ASN AG 34 GLN AI 34 GLN AI 73 ASN AK 34 GLN AK 47 GLN ** AK 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 25 ASN AM 73 ASN AO 34 GLN ** AO 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AO 91 ASN AQ 34 GLN AQ 91 ASN AS 34 GLN AS 91 ASN ** AU 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AU 91 ASN AW 91 ASN AY 73 ASN AY 91 ASN A0 91 ASN A2 47 GLN A2 73 ASN A2 91 ASN A2 127 ASN A4 73 ASN A8 91 ASN Total number of N/Q/H flips: 67 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6560 moved from start: 0.6859 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 63945 Z= 0.285 Angle : 0.720 14.867 88004 Z= 0.374 Chirality : 0.043 0.149 10437 Planarity : 0.005 0.042 10878 Dihedral : 12.502 89.588 10094 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 13.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.78 % Favored : 95.22 % Rotamer: Outliers : 6.35 % Allowed : 20.12 % Favored : 73.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.29 (0.09), residues: 7399 helix: -1.11 (0.07), residues: 4067 sheet: None (None), residues: 0 loop : -1.97 (0.10), residues: 3332 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRPAW 52 PHE 0.022 0.002 PHE q 35 TYR 0.015 0.001 TYRA4 70 ARG 0.010 0.001 ARGAK 92 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2080 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 420 poor density : 1660 time to evaluate : 5.343 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 15 SER cc_start: 0.6056 (t) cc_final: 0.5742 (m) REVERT: A 48 PHE cc_start: 0.7962 (m-80) cc_final: 0.7463 (m-10) REVERT: A 53 LYS cc_start: 0.8423 (mppt) cc_final: 0.8130 (mmtm) REVERT: A 68 LYS cc_start: 0.6555 (mttm) cc_final: 0.6351 (mttm) REVERT: A 127 ASN cc_start: 0.8174 (m-40) cc_final: 0.7899 (m110) REVERT: A 143 SER cc_start: 0.5898 (m) cc_final: 0.5647 (t) REVERT: C 48 PHE cc_start: 0.7809 (m-80) cc_final: 0.7387 (m-10) REVERT: C 68 LYS cc_start: 0.7407 (OUTLIER) cc_final: 0.7156 (mttm) REVERT: C 89 THR cc_start: 0.7416 (m) cc_final: 0.7127 (p) REVERT: C 127 ASN cc_start: 0.7540 (m-40) cc_final: 0.7238 (m110) REVERT: E 89 THR cc_start: 0.7085 (m) cc_final: 0.6831 (p) REVERT: E 127 ASN cc_start: 0.7559 (m-40) cc_final: 0.7112 (m110) REVERT: G 48 PHE cc_start: 0.7740 (m-80) cc_final: 0.7233 (m-10) REVERT: G 127 ASN cc_start: 0.7520 (m-40) cc_final: 0.7157 (m110) REVERT: G 141 ARG cc_start: 0.6917 (OUTLIER) cc_final: 0.5913 (ttm170) REVERT: I 15 SER cc_start: 0.6023 (t) cc_final: 0.5524 (m) REVERT: I 41 ARG cc_start: 0.7398 (mtm-85) cc_final: 0.7003 (mtm110) REVERT: I 48 PHE cc_start: 0.7922 (m-80) cc_final: 0.7307 (m-10) REVERT: I 143 SER cc_start: 0.6415 (m) cc_final: 0.6198 (t) REVERT: K 15 SER cc_start: 0.5937 (t) cc_final: 0.5403 (m) REVERT: K 34 GLN cc_start: 0.5501 (mt0) cc_final: 0.4954 (mt0) REVERT: K 48 PHE cc_start: 0.7908 (m-80) cc_final: 0.7352 (m-10) REVERT: K 87 PHE cc_start: 0.6046 (m-80) cc_final: 0.5841 (m-80) REVERT: K 127 ASN cc_start: 0.7777 (m-40) cc_final: 0.7329 (m-40) REVERT: K 141 ARG cc_start: 0.7022 (OUTLIER) cc_final: 0.6111 (ttm170) REVERT: M 48 PHE cc_start: 0.7765 (m-80) cc_final: 0.7260 (m-10) REVERT: M 53 LYS cc_start: 0.8292 (mtmm) cc_final: 0.7979 (mtpt) REVERT: M 83 LEU cc_start: 0.8546 (tp) cc_final: 0.8315 (tt) REVERT: M 89 THR cc_start: 0.7286 (m) cc_final: 0.6923 (p) REVERT: M 127 ASN cc_start: 0.7712 (m-40) cc_final: 0.7144 (m110) REVERT: M 143 SER cc_start: 0.6451 (m) cc_final: 0.6207 (t) REVERT: O 24 ILE cc_start: 0.8108 (OUTLIER) cc_final: 0.7713 (mt) REVERT: O 48 PHE cc_start: 0.7819 (m-80) cc_final: 0.7251 (m-10) REVERT: O 53 LYS cc_start: 0.8136 (mppt) cc_final: 0.7930 (mmtm) REVERT: O 127 ASN cc_start: 0.7745 (m-40) cc_final: 0.7164 (m110) REVERT: O 141 ARG cc_start: 0.6891 (OUTLIER) cc_final: 0.5963 (ttm170) REVERT: O 143 SER cc_start: 0.6329 (m) cc_final: 0.6116 (t) REVERT: Q 39 GLN cc_start: 0.7727 (tt0) cc_final: 0.7279 (mm-40) REVERT: Q 48 PHE cc_start: 0.7899 (m-80) cc_final: 0.7375 (m-10) REVERT: Q 53 LYS cc_start: 0.8204 (mtmm) cc_final: 0.7810 (mtpt) REVERT: Q 127 ASN cc_start: 0.7729 (m-40) cc_final: 0.7165 (m110) REVERT: S 39 GLN cc_start: 0.7692 (tt0) cc_final: 0.7172 (mm-40) REVERT: S 48 PHE cc_start: 0.7789 (m-80) cc_final: 0.7213 (m-10) REVERT: U 19 ASP cc_start: 0.6409 (t0) cc_final: 0.6084 (t0) REVERT: U 24 ILE cc_start: 0.7738 (OUTLIER) cc_final: 0.7530 (tp) REVERT: U 39 GLN cc_start: 0.7723 (tt0) cc_final: 0.7273 (mm-40) REVERT: U 127 ASN cc_start: 0.7618 (m-40) cc_final: 0.7338 (m110) REVERT: W 15 SER cc_start: 0.6026 (t) cc_final: 0.5448 (m) REVERT: W 28 THR cc_start: 0.6469 (t) cc_final: 0.6242 (t) REVERT: W 48 PHE cc_start: 0.7916 (m-80) cc_final: 0.7244 (m-10) REVERT: W 53 LYS cc_start: 0.8365 (mppt) cc_final: 0.8106 (mtpt) REVERT: W 127 ASN cc_start: 0.7687 (m-40) cc_final: 0.7419 (m-40) REVERT: W 143 SER cc_start: 0.6363 (m) cc_final: 0.6149 (t) REVERT: Y 15 SER cc_start: 0.5981 (t) cc_final: 0.5502 (m) REVERT: Y 19 ASP cc_start: 0.6417 (t0) cc_final: 0.6210 (t70) REVERT: Y 39 GLN cc_start: 0.7528 (tt0) cc_final: 0.6752 (mm-40) REVERT: Y 127 ASN cc_start: 0.7864 (m-40) cc_final: 0.7516 (m110) REVERT: Y 143 SER cc_start: 0.6479 (m) cc_final: 0.6271 (t) REVERT: 0 15 SER cc_start: 0.6065 (t) cc_final: 0.5665 (m) REVERT: 0 53 LYS cc_start: 0.8413 (mtmm) cc_final: 0.8186 (mmtm) REVERT: 0 127 ASN cc_start: 0.7894 (m-40) cc_final: 0.7458 (m110) REVERT: 0 128 LEU cc_start: 0.8428 (tt) cc_final: 0.8077 (tt) REVERT: 0 143 SER cc_start: 0.6210 (m) cc_final: 0.5992 (t) REVERT: 2 15 SER cc_start: 0.5919 (t) cc_final: 0.5518 (m) REVERT: 2 19 ASP cc_start: 0.6458 (t0) cc_final: 0.5938 (p0) REVERT: 2 53 LYS cc_start: 0.8475 (mtmm) cc_final: 0.7912 (mtpt) REVERT: 2 127 ASN cc_start: 0.7662 (m-40) cc_final: 0.7216 (m110) REVERT: 2 143 SER cc_start: 0.6427 (m) cc_final: 0.6193 (t) REVERT: 4 15 SER cc_start: 0.6066 (t) cc_final: 0.5587 (m) REVERT: 4 34 GLN cc_start: 0.5662 (mt0) cc_final: 0.5133 (mt0) REVERT: 4 53 LYS cc_start: 0.8447 (mppt) cc_final: 0.8233 (mmtm) REVERT: 4 127 ASN cc_start: 0.7665 (m-40) cc_final: 0.7167 (m-40) REVERT: 4 143 SER cc_start: 0.6484 (m) cc_final: 0.6213 (t) REVERT: 6 15 SER cc_start: 0.6050 (t) cc_final: 0.5583 (m) REVERT: 6 19 ASP cc_start: 0.6314 (t0) cc_final: 0.5584 (p0) REVERT: 6 48 PHE cc_start: 0.7946 (m-80) cc_final: 0.7386 (m-10) REVERT: 6 53 LYS cc_start: 0.8498 (mppt) cc_final: 0.8091 (mmtm) REVERT: 6 68 LYS cc_start: 0.7187 (mtpt) cc_final: 0.6927 (mttm) REVERT: 6 127 ASN cc_start: 0.7651 (m-40) cc_final: 0.7032 (m110) REVERT: 6 143 SER cc_start: 0.6200 (m) cc_final: 0.5953 (t) REVERT: 8 15 SER cc_start: 0.5932 (t) cc_final: 0.5584 (m) REVERT: 8 34 GLN cc_start: 0.5874 (mt0) cc_final: 0.5198 (mt0) REVERT: 8 127 ASN cc_start: 0.7702 (m-40) cc_final: 0.7406 (m110) REVERT: a 15 SER cc_start: 0.6041 (t) cc_final: 0.5738 (m) REVERT: a 68 LYS cc_start: 0.7480 (mtpt) cc_final: 0.7122 (mttm) REVERT: a 127 ASN cc_start: 0.7848 (m-40) cc_final: 0.7564 (m110) REVERT: c 15 SER cc_start: 0.6087 (t) cc_final: 0.5680 (m) REVERT: c 127 ASN cc_start: 0.7664 (m-40) cc_final: 0.7310 (m110) REVERT: c 143 SER cc_start: 0.6282 (m) cc_final: 0.5956 (t) REVERT: c 145 GLU cc_start: 0.4575 (OUTLIER) cc_final: 0.3982 (mp0) REVERT: e 15 SER cc_start: 0.6047 (t) cc_final: 0.5719 (m) REVERT: e 34 GLN cc_start: 0.5814 (mt0) cc_final: 0.5345 (mt0) REVERT: e 53 LYS cc_start: 0.8322 (mppt) cc_final: 0.8047 (mmtm) REVERT: e 127 ASN cc_start: 0.7978 (m-40) cc_final: 0.7647 (m-40) REVERT: e 143 SER cc_start: 0.6217 (m) cc_final: 0.5920 (t) REVERT: g 15 SER cc_start: 0.6027 (t) cc_final: 0.5740 (m) REVERT: g 53 LYS cc_start: 0.8258 (mppt) cc_final: 0.7878 (mppt) REVERT: g 127 ASN cc_start: 0.7836 (m-40) cc_final: 0.7344 (m110) REVERT: g 143 SER cc_start: 0.6406 (m) cc_final: 0.6185 (t) REVERT: g 145 GLU cc_start: 0.4694 (OUTLIER) cc_final: 0.4177 (mp0) REVERT: i 15 SER cc_start: 0.6001 (t) cc_final: 0.5687 (m) REVERT: i 21 ILE cc_start: 0.6709 (OUTLIER) cc_final: 0.6213 (mm) REVERT: i 34 GLN cc_start: 0.5555 (mt0) cc_final: 0.5209 (mt0) REVERT: i 53 LYS cc_start: 0.8404 (mppt) cc_final: 0.8128 (mmtm) REVERT: i 127 ASN cc_start: 0.8089 (m-40) cc_final: 0.7573 (m110) REVERT: i 143 SER cc_start: 0.6180 (m) cc_final: 0.5963 (t) REVERT: k 15 SER cc_start: 0.6201 (t) cc_final: 0.5886 (m) REVERT: k 21 ILE cc_start: 0.6566 (OUTLIER) cc_final: 0.6142 (mm) REVERT: k 127 ASN cc_start: 0.7969 (m-40) cc_final: 0.7390 (m110) REVERT: k 143 SER cc_start: 0.6285 (m) cc_final: 0.5987 (t) REVERT: k 145 GLU cc_start: 0.4783 (OUTLIER) cc_final: 0.3927 (mp0) REVERT: m 15 SER cc_start: 0.6076 (t) cc_final: 0.5665 (m) REVERT: m 19 ASP cc_start: 0.6483 (t0) cc_final: 0.5680 (p0) REVERT: m 53 LYS cc_start: 0.8418 (mppt) cc_final: 0.8083 (mmtm) REVERT: m 127 ASN cc_start: 0.7799 (m110) cc_final: 0.7582 (m110) REVERT: o 48 PHE cc_start: 0.7923 (m-80) cc_final: 0.7676 (m-80) REVERT: o 53 LYS cc_start: 0.8344 (mppt) cc_final: 0.8083 (mtpt) REVERT: o 127 ASN cc_start: 0.8072 (m-40) cc_final: 0.7739 (m110) REVERT: o 128 LEU cc_start: 0.8427 (tt) cc_final: 0.8146 (tt) REVERT: o 143 SER cc_start: 0.5967 (m) cc_final: 0.5653 (t) REVERT: q 15 SER cc_start: 0.5937 (t) cc_final: 0.5658 (m) REVERT: q 53 LYS cc_start: 0.8254 (mppt) cc_final: 0.7944 (mmtm) REVERT: q 127 ASN cc_start: 0.7902 (m-40) cc_final: 0.7527 (m110) REVERT: q 143 SER cc_start: 0.6051 (m) cc_final: 0.5776 (t) REVERT: s 113 ARG cc_start: 0.6934 (ptm160) cc_final: 0.6673 (ptm160) REVERT: s 127 ASN cc_start: 0.7960 (m-40) cc_final: 0.7577 (m110) REVERT: s 143 SER cc_start: 0.5993 (m) cc_final: 0.5757 (t) REVERT: u 34 GLN cc_start: 0.5667 (mt0) cc_final: 0.4980 (mt0) REVERT: u 48 PHE cc_start: 0.7918 (m-80) cc_final: 0.7479 (m-10) REVERT: u 127 ASN cc_start: 0.7980 (m-40) cc_final: 0.7482 (m110) REVERT: u 143 SER cc_start: 0.6158 (m) cc_final: 0.5781 (t) REVERT: w 15 SER cc_start: 0.5976 (t) cc_final: 0.5740 (m) REVERT: w 19 ASP cc_start: 0.6145 (t0) cc_final: 0.5576 (p0) REVERT: w 34 GLN cc_start: 0.5610 (mt0) cc_final: 0.5209 (mt0) REVERT: w 91 ASN cc_start: 0.7411 (OUTLIER) cc_final: 0.7031 (p0) REVERT: w 113 ARG cc_start: 0.6701 (ptm160) cc_final: 0.6481 (ptm160) REVERT: w 127 ASN cc_start: 0.8347 (m-40) cc_final: 0.7910 (m110) REVERT: w 143 SER cc_start: 0.6027 (m) cc_final: 0.5821 (t) REVERT: y 19 ASP cc_start: 0.6246 (t0) cc_final: 0.5436 (p0) REVERT: y 48 PHE cc_start: 0.7833 (m-80) cc_final: 0.7271 (m-10) REVERT: y 127 ASN cc_start: 0.8154 (m-40) cc_final: 0.7558 (m110) REVERT: AA 15 SER cc_start: 0.6082 (t) cc_final: 0.5878 (m) REVERT: AA 48 PHE cc_start: 0.7873 (m-80) cc_final: 0.7258 (m-10) REVERT: AA 57 GLN cc_start: 0.6369 (OUTLIER) cc_final: 0.5530 (mm110) REVERT: AA 143 SER cc_start: 0.5804 (m) cc_final: 0.5603 (t) REVERT: AC 10 PHE cc_start: 0.6802 (m-80) cc_final: 0.6550 (m-10) REVERT: AC 15 SER cc_start: 0.6176 (t) cc_final: 0.5704 (m) REVERT: AC 19 ASP cc_start: 0.6083 (t0) cc_final: 0.5376 (p0) REVERT: AC 53 LYS cc_start: 0.8475 (mppt) cc_final: 0.8183 (mptt) REVERT: AE 15 SER cc_start: 0.6146 (t) cc_final: 0.5937 (m) REVERT: AE 26 LEU cc_start: 0.7763 (mt) cc_final: 0.7526 (mp) REVERT: AE 50 GLU cc_start: 0.7492 (OUTLIER) cc_final: 0.6581 (mp0) REVERT: AE 53 LYS cc_start: 0.8408 (mppt) cc_final: 0.8041 (mmtm) REVERT: AE 127 ASN cc_start: 0.7904 (m-40) cc_final: 0.7431 (t0) REVERT: AE 143 SER cc_start: 0.5928 (m) cc_final: 0.5701 (t) REVERT: AG 15 SER cc_start: 0.5900 (t) cc_final: 0.5622 (m) REVERT: AG 26 LEU cc_start: 0.7996 (OUTLIER) cc_final: 0.7550 (tt) REVERT: AG 31 LEU cc_start: 0.7892 (mp) cc_final: 0.7611 (mt) REVERT: AG 50 GLU cc_start: 0.7524 (OUTLIER) cc_final: 0.6640 (mp0) REVERT: AG 53 LYS cc_start: 0.8319 (mppt) cc_final: 0.8024 (mmtm) REVERT: AG 90 ARG cc_start: 0.5419 (ttm-80) cc_final: 0.4376 (ttt180) REVERT: AG 107 THR cc_start: 0.7714 (t) cc_final: 0.7508 (m) REVERT: AG 127 ASN cc_start: 0.7863 (m-40) cc_final: 0.7562 (m110) REVERT: AI 15 SER cc_start: 0.6064 (t) cc_final: 0.5766 (m) REVERT: AI 50 GLU cc_start: 0.7459 (OUTLIER) cc_final: 0.6727 (mp0) REVERT: AI 53 LYS cc_start: 0.8274 (mppt) cc_final: 0.7929 (mptt) REVERT: AI 127 ASN cc_start: 0.7872 (m-40) cc_final: 0.7575 (m-40) REVERT: AK 15 SER cc_start: 0.6028 (t) cc_final: 0.5578 (m) REVERT: AK 50 GLU cc_start: 0.7548 (OUTLIER) cc_final: 0.6735 (mp0) REVERT: AK 90 ARG cc_start: 0.5747 (ttm-80) cc_final: 0.4772 (ttt180) REVERT: AK 151 VAL cc_start: 0.6995 (t) cc_final: 0.6768 (m) REVERT: AM 15 SER cc_start: 0.6147 (t) cc_final: 0.5803 (m) REVERT: AM 50 GLU cc_start: 0.7436 (OUTLIER) cc_final: 0.6604 (mp0) REVERT: AM 127 ASN cc_start: 0.8206 (m-40) cc_final: 0.7741 (m110) REVERT: AO 15 SER cc_start: 0.6039 (t) cc_final: 0.5740 (m) REVERT: AO 39 GLN cc_start: 0.7909 (tt0) cc_final: 0.7690 (tt0) REVERT: AO 50 GLU cc_start: 0.7346 (OUTLIER) cc_final: 0.6472 (mp0) REVERT: AO 90 ARG cc_start: 0.5652 (ttm-80) cc_final: 0.4477 (ttt180) REVERT: AO 127 ASN cc_start: 0.7863 (m-40) cc_final: 0.7569 (t0) REVERT: AQ 15 SER cc_start: 0.6288 (t) cc_final: 0.5881 (m) REVERT: AQ 26 LEU cc_start: 0.7758 (mp) cc_final: 0.7280 (tp) REVERT: AQ 90 ARG cc_start: 0.5990 (ttm-80) cc_final: 0.4581 (ttt180) REVERT: AQ 127 ASN cc_start: 0.7903 (m-40) cc_final: 0.7599 (t0) REVERT: AS 15 SER cc_start: 0.6319 (t) cc_final: 0.5817 (m) REVERT: AS 50 GLU cc_start: 0.7546 (OUTLIER) cc_final: 0.6722 (mp0) REVERT: AU 15 SER cc_start: 0.5982 (t) cc_final: 0.5705 (m) REVERT: AU 21 ILE cc_start: 0.6868 (OUTLIER) cc_final: 0.6498 (mm) REVERT: AU 90 ARG cc_start: 0.5576 (mtp180) cc_final: 0.4357 (ttt180) REVERT: AU 107 THR cc_start: 0.7873 (t) cc_final: 0.7606 (m) REVERT: AU 128 LEU cc_start: 0.8585 (tp) cc_final: 0.8251 (tp) REVERT: AU 134 ARG cc_start: 0.7223 (mtp85) cc_final: 0.6934 (mtt90) REVERT: AW 50 GLU cc_start: 0.7390 (OUTLIER) cc_final: 0.6433 (mp0) REVERT: AW 53 LYS cc_start: 0.8198 (mppt) cc_final: 0.7774 (mptt) REVERT: AW 90 ARG cc_start: 0.6164 (ttm-80) cc_final: 0.4662 (ttt180) REVERT: AY 15 SER cc_start: 0.6070 (t) cc_final: 0.5717 (m) REVERT: AY 39 GLN cc_start: 0.7991 (tt0) cc_final: 0.7749 (tt0) REVERT: AY 90 ARG cc_start: 0.6249 (ttm-80) cc_final: 0.5838 (mtp-110) REVERT: AY 127 ASN cc_start: 0.7844 (m-40) cc_final: 0.7578 (t0) REVERT: A0 19 ASP cc_start: 0.6137 (t0) cc_final: 0.5723 (p0) REVERT: A0 21 ILE cc_start: 0.6818 (OUTLIER) cc_final: 0.6462 (mm) REVERT: A0 50 GLU cc_start: 0.7419 (OUTLIER) cc_final: 0.6552 (mp0) REVERT: A0 90 ARG cc_start: 0.5912 (ttm-80) cc_final: 0.4613 (ttt180) REVERT: A0 131 GLU cc_start: 0.6298 (mm-30) cc_final: 0.6092 (mm-30) REVERT: A0 134 ARG cc_start: 0.6938 (mtt90) cc_final: 0.6582 (mpt90) REVERT: A2 50 GLU cc_start: 0.7397 (tp30) cc_final: 0.7169 (tp30) REVERT: A2 134 ARG cc_start: 0.7110 (mtt90) cc_final: 0.6715 (mpt90) REVERT: A4 75 VAL cc_start: 0.8161 (OUTLIER) cc_final: 0.7902 (p) REVERT: A4 90 ARG cc_start: 0.5906 (ttm-80) cc_final: 0.5643 (mtp-110) REVERT: A6 15 SER cc_start: 0.6279 (t) cc_final: 0.5998 (m) REVERT: A6 90 ARG cc_start: 0.6142 (ttm-80) cc_final: 0.5759 (mtp-110) REVERT: A6 127 ASN cc_start: 0.8012 (m-40) cc_final: 0.7473 (m110) REVERT: A8 73 ASN cc_start: 0.7548 (OUTLIER) cc_final: 0.7046 (t0) REVERT: A8 91 ASN cc_start: 0.7714 (OUTLIER) cc_final: 0.7406 (t0) REVERT: A8 139 TYR cc_start: 0.6478 (m-80) cc_final: 0.6152 (m-80) outliers start: 420 outliers final: 302 residues processed: 1933 average time/residue: 0.6114 time to fit residues: 1997.4179 Evaluate side-chains 1762 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 330 poor density : 1432 time to evaluate : 5.342 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 11 VAL Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 77 ASP Chi-restraints excluded: chain A residue 119 VAL Chi-restraints excluded: chain A residue 138 SER Chi-restraints excluded: chain C residue 4 ILE Chi-restraints excluded: chain C residue 6 THR Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 68 LYS Chi-restraints excluded: chain C residue 75 VAL Chi-restraints excluded: chain C residue 136 THR Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 141 ARG Chi-restraints excluded: chain E residue 6 THR Chi-restraints excluded: chain E residue 69 VAL Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 128 LEU Chi-restraints excluded: chain E residue 136 THR Chi-restraints excluded: chain G residue 6 THR Chi-restraints excluded: chain G residue 11 VAL Chi-restraints excluded: chain G residue 13 LEU Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 93 ILE Chi-restraints excluded: chain G residue 111 THR Chi-restraints excluded: chain G residue 132 LEU Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 141 ARG Chi-restraints excluded: chain I residue 6 THR Chi-restraints excluded: chain I residue 11 VAL Chi-restraints excluded: chain I residue 89 THR Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain K residue 6 THR Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 31 LEU Chi-restraints excluded: chain K residue 111 THR Chi-restraints excluded: chain K residue 128 LEU Chi-restraints excluded: chain K residue 132 LEU Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 138 SER Chi-restraints excluded: chain K residue 141 ARG Chi-restraints excluded: chain M residue 6 THR Chi-restraints excluded: chain M residue 11 VAL Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 77 ASP Chi-restraints excluded: chain M residue 111 THR Chi-restraints excluded: chain M residue 119 VAL Chi-restraints excluded: chain M residue 136 THR Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain O residue 6 THR Chi-restraints excluded: chain O residue 11 VAL Chi-restraints excluded: chain O residue 23 LEU Chi-restraints excluded: chain O residue 24 ILE Chi-restraints excluded: chain O residue 77 ASP Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 136 THR Chi-restraints excluded: chain O residue 141 ARG Chi-restraints excluded: chain Q residue 6 THR Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain Q residue 24 ILE Chi-restraints excluded: chain Q residue 111 THR Chi-restraints excluded: chain Q residue 136 THR Chi-restraints excluded: chain Q residue 138 SER Chi-restraints excluded: chain S residue 11 VAL Chi-restraints excluded: chain S residue 13 LEU Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 89 THR Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 125 ILE Chi-restraints excluded: chain S residue 138 SER Chi-restraints excluded: chain S residue 141 ARG Chi-restraints excluded: chain U residue 6 THR Chi-restraints excluded: chain U residue 11 VAL Chi-restraints excluded: chain U residue 13 LEU Chi-restraints excluded: chain U residue 24 ILE Chi-restraints excluded: chain U residue 31 LEU Chi-restraints excluded: chain U residue 58 VAL Chi-restraints excluded: chain U residue 89 THR Chi-restraints excluded: chain U residue 125 ILE Chi-restraints excluded: chain U residue 136 THR Chi-restraints excluded: chain U residue 138 SER Chi-restraints excluded: chain W residue 6 THR Chi-restraints excluded: chain W residue 11 VAL Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 89 THR Chi-restraints excluded: chain W residue 125 ILE Chi-restraints excluded: chain W residue 132 LEU Chi-restraints excluded: chain W residue 138 SER Chi-restraints excluded: chain Y residue 6 THR Chi-restraints excluded: chain Y residue 11 VAL Chi-restraints excluded: chain Y residue 13 LEU Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 119 VAL Chi-restraints excluded: chain Y residue 132 LEU Chi-restraints excluded: chain 0 residue 11 VAL Chi-restraints excluded: chain 0 residue 89 THR Chi-restraints excluded: chain 0 residue 119 VAL Chi-restraints excluded: chain 0 residue 132 LEU Chi-restraints excluded: chain 0 residue 136 THR Chi-restraints excluded: chain 0 residue 138 SER Chi-restraints excluded: chain 2 residue 11 VAL Chi-restraints excluded: chain 2 residue 119 VAL Chi-restraints excluded: chain 2 residue 138 SER Chi-restraints excluded: chain 4 residue 6 THR Chi-restraints excluded: chain 4 residue 11 VAL Chi-restraints excluded: chain 4 residue 77 ASP Chi-restraints excluded: chain 4 residue 119 VAL Chi-restraints excluded: chain 4 residue 132 LEU Chi-restraints excluded: chain 4 residue 136 THR Chi-restraints excluded: chain 4 residue 138 SER Chi-restraints excluded: chain 6 residue 6 THR Chi-restraints excluded: chain 6 residue 11 VAL Chi-restraints excluded: chain 6 residue 119 VAL Chi-restraints excluded: chain 6 residue 136 THR Chi-restraints excluded: chain 8 residue 6 THR Chi-restraints excluded: chain 8 residue 11 VAL Chi-restraints excluded: chain 8 residue 119 VAL Chi-restraints excluded: chain 8 residue 128 LEU Chi-restraints excluded: chain 8 residue 138 SER Chi-restraints excluded: chain a residue 6 THR Chi-restraints excluded: chain a residue 11 VAL Chi-restraints excluded: chain a residue 13 LEU Chi-restraints excluded: chain a residue 58 VAL Chi-restraints excluded: chain a residue 119 VAL Chi-restraints excluded: chain a residue 125 ILE Chi-restraints excluded: chain a residue 138 SER Chi-restraints excluded: chain c residue 6 THR Chi-restraints excluded: chain c residue 8 SER Chi-restraints excluded: chain c residue 11 VAL Chi-restraints excluded: chain c residue 58 VAL Chi-restraints excluded: chain c residue 119 VAL Chi-restraints excluded: chain c residue 125 ILE Chi-restraints excluded: chain c residue 132 LEU Chi-restraints excluded: chain c residue 138 SER Chi-restraints excluded: chain c residue 145 GLU Chi-restraints excluded: chain e residue 6 THR Chi-restraints excluded: chain e residue 11 VAL Chi-restraints excluded: chain e residue 77 ASP Chi-restraints excluded: chain e residue 119 VAL Chi-restraints excluded: chain e residue 136 THR Chi-restraints excluded: chain e residue 138 SER Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 11 VAL Chi-restraints excluded: chain g residue 23 LEU Chi-restraints excluded: chain g residue 119 VAL Chi-restraints excluded: chain g residue 125 ILE Chi-restraints excluded: chain g residue 138 SER Chi-restraints excluded: chain g residue 145 GLU Chi-restraints excluded: chain i residue 6 THR Chi-restraints excluded: chain i residue 11 VAL Chi-restraints excluded: chain i residue 21 ILE Chi-restraints excluded: chain i residue 23 LEU Chi-restraints excluded: chain i residue 26 LEU Chi-restraints excluded: chain i residue 77 ASP Chi-restraints excluded: chain i residue 119 VAL Chi-restraints excluded: chain i residue 138 SER Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 11 VAL Chi-restraints excluded: chain k residue 21 ILE Chi-restraints excluded: chain k residue 125 ILE Chi-restraints excluded: chain k residue 132 LEU Chi-restraints excluded: chain k residue 138 SER Chi-restraints excluded: chain k residue 145 GLU Chi-restraints excluded: chain m residue 6 THR Chi-restraints excluded: chain m residue 11 VAL Chi-restraints excluded: chain m residue 13 LEU Chi-restraints excluded: chain m residue 34 GLN Chi-restraints excluded: chain m residue 58 VAL Chi-restraints excluded: chain m residue 119 VAL Chi-restraints excluded: chain m residue 138 SER Chi-restraints excluded: chain o residue 6 THR Chi-restraints excluded: chain o residue 11 VAL Chi-restraints excluded: chain o residue 13 LEU Chi-restraints excluded: chain o residue 23 LEU Chi-restraints excluded: chain o residue 58 VAL Chi-restraints excluded: chain o residue 119 VAL Chi-restraints excluded: chain o residue 138 SER Chi-restraints excluded: chain q residue 6 THR Chi-restraints excluded: chain q residue 11 VAL Chi-restraints excluded: chain q residue 33 ASN Chi-restraints excluded: chain q residue 77 ASP Chi-restraints excluded: chain q residue 125 ILE Chi-restraints excluded: chain q residue 138 SER Chi-restraints excluded: chain s residue 6 THR Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 33 ASN Chi-restraints excluded: chain s residue 119 VAL Chi-restraints excluded: chain s residue 138 SER Chi-restraints excluded: chain u residue 6 THR Chi-restraints excluded: chain u residue 23 LEU Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 77 ASP Chi-restraints excluded: chain u residue 136 THR Chi-restraints excluded: chain u residue 138 SER Chi-restraints excluded: chain w residue 6 THR Chi-restraints excluded: chain w residue 11 VAL Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 58 VAL Chi-restraints excluded: chain w residue 77 ASP Chi-restraints excluded: chain w residue 91 ASN Chi-restraints excluded: chain w residue 119 VAL Chi-restraints excluded: chain w residue 138 SER Chi-restraints excluded: chain y residue 6 THR Chi-restraints excluded: chain y residue 79 LEU Chi-restraints excluded: chain y residue 119 VAL Chi-restraints excluded: chain y residue 136 THR Chi-restraints excluded: chain y residue 138 SER Chi-restraints excluded: chain AA residue 11 VAL Chi-restraints excluded: chain AA residue 57 GLN Chi-restraints excluded: chain AA residue 77 ASP Chi-restraints excluded: chain AA residue 119 VAL Chi-restraints excluded: chain AA residue 138 SER Chi-restraints excluded: chain AC residue 11 VAL Chi-restraints excluded: chain AC residue 119 VAL Chi-restraints excluded: chain AC residue 138 SER Chi-restraints excluded: chain AE residue 23 LEU Chi-restraints excluded: chain AE residue 50 GLU Chi-restraints excluded: chain AE residue 58 VAL Chi-restraints excluded: chain AE residue 119 VAL Chi-restraints excluded: chain AE residue 138 SER Chi-restraints excluded: chain AG residue 6 THR Chi-restraints excluded: chain AG residue 11 VAL Chi-restraints excluded: chain AG residue 26 LEU Chi-restraints excluded: chain AG residue 50 GLU Chi-restraints excluded: chain AG residue 119 VAL Chi-restraints excluded: chain AG residue 136 THR Chi-restraints excluded: chain AG residue 138 SER Chi-restraints excluded: chain AI residue 23 LEU Chi-restraints excluded: chain AI residue 50 GLU Chi-restraints excluded: chain AI residue 119 VAL Chi-restraints excluded: chain AI residue 136 THR Chi-restraints excluded: chain AI residue 138 SER Chi-restraints excluded: chain AK residue 11 VAL Chi-restraints excluded: chain AK residue 50 GLU Chi-restraints excluded: chain AK residue 58 VAL Chi-restraints excluded: chain AK residue 119 VAL Chi-restraints excluded: chain AK residue 136 THR Chi-restraints excluded: chain AK residue 138 SER Chi-restraints excluded: chain AM residue 8 SER Chi-restraints excluded: chain AM residue 11 VAL Chi-restraints excluded: chain AM residue 50 GLU Chi-restraints excluded: chain AM residue 58 VAL Chi-restraints excluded: chain AM residue 77 ASP Chi-restraints excluded: chain AM residue 132 LEU Chi-restraints excluded: chain AM residue 138 SER Chi-restraints excluded: chain AO residue 6 THR Chi-restraints excluded: chain AO residue 11 VAL Chi-restraints excluded: chain AO residue 50 GLU Chi-restraints excluded: chain AO residue 58 VAL Chi-restraints excluded: chain AO residue 75 VAL Chi-restraints excluded: chain AO residue 77 ASP Chi-restraints excluded: chain AO residue 119 VAL Chi-restraints excluded: chain AO residue 136 THR Chi-restraints excluded: chain AO residue 138 SER Chi-restraints excluded: chain AQ residue 6 THR Chi-restraints excluded: chain AQ residue 11 VAL Chi-restraints excluded: chain AQ residue 33 ASN Chi-restraints excluded: chain AQ residue 77 ASP Chi-restraints excluded: chain AQ residue 119 VAL Chi-restraints excluded: chain AQ residue 136 THR Chi-restraints excluded: chain AQ residue 138 SER Chi-restraints excluded: chain AS residue 11 VAL Chi-restraints excluded: chain AS residue 50 GLU Chi-restraints excluded: chain AS residue 58 VAL Chi-restraints excluded: chain AS residue 77 ASP Chi-restraints excluded: chain AS residue 119 VAL Chi-restraints excluded: chain AS residue 136 THR Chi-restraints excluded: chain AS residue 138 SER Chi-restraints excluded: chain AU residue 11 VAL Chi-restraints excluded: chain AU residue 21 ILE Chi-restraints excluded: chain AU residue 33 ASN Chi-restraints excluded: chain AU residue 58 VAL Chi-restraints excluded: chain AU residue 59 THR Chi-restraints excluded: chain AU residue 77 ASP Chi-restraints excluded: chain AU residue 79 LEU Chi-restraints excluded: chain AU residue 91 ASN Chi-restraints excluded: chain AU residue 138 SER Chi-restraints excluded: chain AW residue 8 SER Chi-restraints excluded: chain AW residue 11 VAL Chi-restraints excluded: chain AW residue 50 GLU Chi-restraints excluded: chain AW residue 59 THR Chi-restraints excluded: chain AW residue 77 ASP Chi-restraints excluded: chain AW residue 119 VAL Chi-restraints excluded: chain AW residue 138 SER Chi-restraints excluded: chain AY residue 8 SER Chi-restraints excluded: chain AY residue 23 LEU Chi-restraints excluded: chain AY residue 58 VAL Chi-restraints excluded: chain AY residue 91 ASN Chi-restraints excluded: chain AY residue 138 SER Chi-restraints excluded: chain A0 residue 11 VAL Chi-restraints excluded: chain A0 residue 21 ILE Chi-restraints excluded: chain A0 residue 23 LEU Chi-restraints excluded: chain A0 residue 50 GLU Chi-restraints excluded: chain A0 residue 58 VAL Chi-restraints excluded: chain A0 residue 77 ASP Chi-restraints excluded: chain A0 residue 91 ASN Chi-restraints excluded: chain A0 residue 132 LEU Chi-restraints excluded: chain A0 residue 138 SER Chi-restraints excluded: chain A2 residue 6 THR Chi-restraints excluded: chain A2 residue 8 SER Chi-restraints excluded: chain A2 residue 77 ASP Chi-restraints excluded: chain A2 residue 91 ASN Chi-restraints excluded: chain A2 residue 136 THR Chi-restraints excluded: chain A2 residue 138 SER Chi-restraints excluded: chain A4 residue 6 THR Chi-restraints excluded: chain A4 residue 8 SER Chi-restraints excluded: chain A4 residue 11 VAL Chi-restraints excluded: chain A4 residue 23 LEU Chi-restraints excluded: chain A4 residue 58 VAL Chi-restraints excluded: chain A4 residue 75 VAL Chi-restraints excluded: chain A4 residue 77 ASP Chi-restraints excluded: chain A4 residue 138 SER Chi-restraints excluded: chain A6 residue 6 THR Chi-restraints excluded: chain A6 residue 11 VAL Chi-restraints excluded: chain A6 residue 58 VAL Chi-restraints excluded: chain A6 residue 77 ASP Chi-restraints excluded: chain A6 residue 79 LEU Chi-restraints excluded: chain A6 residue 119 VAL Chi-restraints excluded: chain A6 residue 136 THR Chi-restraints excluded: chain A6 residue 138 SER Chi-restraints excluded: chain A8 residue 6 THR Chi-restraints excluded: chain A8 residue 11 VAL Chi-restraints excluded: chain A8 residue 43 VAL Chi-restraints excluded: chain A8 residue 58 VAL Chi-restraints excluded: chain A8 residue 73 ASN Chi-restraints excluded: chain A8 residue 77 ASP Chi-restraints excluded: chain A8 residue 91 ASN Chi-restraints excluded: chain A8 residue 136 THR Chi-restraints excluded: chain A8 residue 138 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 239 optimal weight: 20.0000 chunk 639 optimal weight: 0.0570 chunk 140 optimal weight: 5.9990 chunk 417 optimal weight: 0.9990 chunk 175 optimal weight: 9.9990 chunk 711 optimal weight: 0.4980 chunk 590 optimal weight: 0.7980 chunk 329 optimal weight: 20.0000 chunk 59 optimal weight: 5.9990 chunk 235 optimal weight: 4.9990 chunk 373 optimal weight: 8.9990 overall best weight: 1.4702 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 33 ASN C 29 ASN C 33 ASN C 47 GLN G 29 ASN G 38 GLN G 39 GLN ** I 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 39 GLN ** K 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 91 ASN M 38 GLN ** M 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 91 ASN O 29 ASN Q 47 GLN S 29 ASN W 29 ASN W 91 ASN Y 29 ASN ** Y 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 91 ASN 4 45 GLN 4 73 ASN 6 45 GLN 8 29 ASN 8 45 GLN a 39 GLN a 45 GLN ** a 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 45 GLN m 25 ASN m 34 GLN m 39 GLN m 47 GLN ** o 9 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 73 ASN s 91 ASN ** u 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** u 73 ASN u 91 ASN w 29 ASN ** w 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 91 ASN y 39 GLN y 45 GLN AA 34 GLN AA 45 GLN AA 127 ASN ** AC 47 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** AC 91 ASN AC 127 ASN AE 34 GLN AG 34 GLN AI 34 GLN AI 73 ASN AI 91 ASN AK 34 GLN ** AK 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 34 GLN AM 73 ASN AO 34 GLN ** AO 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 34 GLN AW 73 ASN AW 91 ASN AY 47 GLN AY 57 GLN AY 73 ASN A0 25 ASN A0 127 ASN A2 25 ASN A2 38 GLN A2 57 GLN A2 126 ASN A2 127 ASN A4 45 GLN A4 73 ASN A4 91 ASN A6 91 ASN Total number of N/Q/H flips: 69 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6510 moved from start: 0.7058 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 63945 Z= 0.201 Angle : 0.645 14.157 88004 Z= 0.327 Chirality : 0.041 0.158 10437 Planarity : 0.004 0.046 10878 Dihedral : 12.203 86.986 10094 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 13.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.73 % Favored : 96.27 % Rotamer: Outliers : 5.44 % Allowed : 22.27 % Favored : 72.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.10 (0.09), residues: 7399 helix: -0.89 (0.07), residues: 4116 sheet: None (None), residues: 0 loop : -2.00 (0.10), residues: 3283 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRPAO 152 PHE 0.017 0.001 PHE s 67 TYR 0.013 0.001 TYRA0 70 ARG 0.006 0.000 ARG a 113 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1928 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 1568 time to evaluate : 5.345 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 15 SER cc_start: 0.5904 (t) cc_final: 0.5642 (m) REVERT: A 53 LYS cc_start: 0.8400 (mppt) cc_final: 0.8117 (mmtm) REVERT: A 127 ASN cc_start: 0.8165 (m-40) cc_final: 0.7862 (m110) REVERT: C 48 PHE cc_start: 0.7835 (m-80) cc_final: 0.7332 (m-10) REVERT: C 68 LYS cc_start: 0.7341 (OUTLIER) cc_final: 0.7136 (mttm) REVERT: C 127 ASN cc_start: 0.7496 (m-40) cc_final: 0.7129 (m110) REVERT: E 89 THR cc_start: 0.7011 (m) cc_final: 0.6760 (p) REVERT: E 127 ASN cc_start: 0.7471 (m-40) cc_final: 0.7221 (t0) REVERT: G 24 ILE cc_start: 0.7798 (mt) cc_final: 0.7527 (tp) REVERT: G 48 PHE cc_start: 0.7708 (m-80) cc_final: 0.7123 (m-10) REVERT: G 83 LEU cc_start: 0.8352 (tp) cc_final: 0.8126 (tt) REVERT: G 141 ARG cc_start: 0.6824 (OUTLIER) cc_final: 0.5899 (ttm170) REVERT: I 15 SER cc_start: 0.5880 (t) cc_final: 0.5503 (m) REVERT: I 48 PHE cc_start: 0.7920 (m-80) cc_final: 0.7695 (m-80) REVERT: I 68 LYS cc_start: 0.7483 (mtpp) cc_final: 0.7210 (mtpp) REVERT: I 143 SER cc_start: 0.6311 (m) cc_final: 0.6096 (t) REVERT: K 15 SER cc_start: 0.5844 (t) cc_final: 0.5357 (m) REVERT: K 24 ILE cc_start: 0.7761 (OUTLIER) cc_final: 0.7498 (mm) REVERT: K 34 GLN cc_start: 0.5595 (mt0) cc_final: 0.5087 (mt0) REVERT: K 127 ASN cc_start: 0.7804 (m-40) cc_final: 0.7332 (m-40) REVERT: K 141 ARG cc_start: 0.6978 (OUTLIER) cc_final: 0.6117 (ttm170) REVERT: M 48 PHE cc_start: 0.7752 (m-80) cc_final: 0.7137 (m-10) REVERT: M 89 THR cc_start: 0.7289 (m) cc_final: 0.7025 (p) REVERT: M 127 ASN cc_start: 0.7715 (m-40) cc_final: 0.7171 (m110) REVERT: M 143 SER cc_start: 0.6379 (m) cc_final: 0.6168 (t) REVERT: O 48 PHE cc_start: 0.7777 (m-80) cc_final: 0.7549 (m-10) REVERT: O 127 ASN cc_start: 0.7708 (m-40) cc_final: 0.7142 (m110) REVERT: O 141 ARG cc_start: 0.6823 (OUTLIER) cc_final: 0.5959 (ttm170) REVERT: Q 48 PHE cc_start: 0.7836 (m-80) cc_final: 0.7296 (m-10) REVERT: Q 127 ASN cc_start: 0.7679 (m-40) cc_final: 0.7101 (m110) REVERT: S 48 PHE cc_start: 0.7697 (m-80) cc_final: 0.7086 (m-10) REVERT: S 151 VAL cc_start: 0.7225 (p) cc_final: 0.6937 (m) REVERT: U 24 ILE cc_start: 0.7879 (OUTLIER) cc_final: 0.7546 (tp) REVERT: U 53 LYS cc_start: 0.8205 (mmtm) cc_final: 0.7850 (mppt) REVERT: U 127 ASN cc_start: 0.7601 (m-40) cc_final: 0.7304 (m110) REVERT: W 15 SER cc_start: 0.5815 (t) cc_final: 0.5391 (m) REVERT: W 48 PHE cc_start: 0.7874 (m-80) cc_final: 0.7158 (m-10) REVERT: W 53 LYS cc_start: 0.8268 (mppt) cc_final: 0.8050 (mtpt) REVERT: W 90 ARG cc_start: 0.5161 (ttm-80) cc_final: 0.4857 (mtt180) REVERT: W 127 ASN cc_start: 0.7704 (m-40) cc_final: 0.7440 (m-40) REVERT: W 141 ARG cc_start: 0.7000 (OUTLIER) cc_final: 0.5921 (ttm170) REVERT: Y 15 SER cc_start: 0.5979 (t) cc_final: 0.5482 (m) REVERT: Y 39 GLN cc_start: 0.7562 (tt0) cc_final: 0.6817 (mm-40) REVERT: Y 127 ASN cc_start: 0.7707 (m-40) cc_final: 0.7378 (m110) REVERT: Y 143 SER cc_start: 0.6413 (m) cc_final: 0.6190 (t) REVERT: 0 15 SER cc_start: 0.6174 (t) cc_final: 0.5749 (m) REVERT: 0 19 ASP cc_start: 0.6299 (t70) cc_final: 0.5637 (p0) REVERT: 0 21 ILE cc_start: 0.6557 (OUTLIER) cc_final: 0.5977 (mm) REVERT: 0 127 ASN cc_start: 0.7844 (m-40) cc_final: 0.7371 (m110) REVERT: 0 128 LEU cc_start: 0.8402 (tt) cc_final: 0.8052 (tt) REVERT: 0 141 ARG cc_start: 0.6635 (OUTLIER) cc_final: 0.5634 (ttm170) REVERT: 0 143 SER cc_start: 0.6128 (m) cc_final: 0.5927 (t) REVERT: 2 15 SER cc_start: 0.5931 (t) cc_final: 0.5512 (m) REVERT: 2 19 ASP cc_start: 0.6427 (t0) cc_final: 0.5876 (p0) REVERT: 2 127 ASN cc_start: 0.7733 (m-40) cc_final: 0.7281 (m110) REVERT: 2 141 ARG cc_start: 0.6484 (OUTLIER) cc_final: 0.5973 (ttm170) REVERT: 2 143 SER cc_start: 0.6223 (m) cc_final: 0.5983 (t) REVERT: 4 15 SER cc_start: 0.6100 (t) cc_final: 0.5615 (m) REVERT: 4 19 ASP cc_start: 0.6362 (t0) cc_final: 0.5173 (p0) REVERT: 4 28 THR cc_start: 0.6282 (t) cc_final: 0.5931 (t) REVERT: 4 34 GLN cc_start: 0.5590 (mt0) cc_final: 0.5013 (mt0) REVERT: 4 48 PHE cc_start: 0.7758 (m-80) cc_final: 0.7407 (m-10) REVERT: 4 53 LYS cc_start: 0.8446 (mppt) cc_final: 0.8235 (mmtm) REVERT: 4 127 ASN cc_start: 0.7646 (m-40) cc_final: 0.7094 (m-40) REVERT: 4 143 SER cc_start: 0.6435 (m) cc_final: 0.6180 (t) REVERT: 6 15 SER cc_start: 0.6151 (t) cc_final: 0.5678 (m) REVERT: 6 24 ILE cc_start: 0.7933 (OUTLIER) cc_final: 0.7449 (tp) REVERT: 6 48 PHE cc_start: 0.7977 (m-80) cc_final: 0.7372 (m-10) REVERT: 6 53 LYS cc_start: 0.8451 (mppt) cc_final: 0.8193 (mmtm) REVERT: 6 68 LYS cc_start: 0.7119 (mtpt) cc_final: 0.6900 (mttm) REVERT: 6 127 ASN cc_start: 0.7596 (m-40) cc_final: 0.6969 (m110) REVERT: 6 141 ARG cc_start: 0.7024 (OUTLIER) cc_final: 0.5395 (ttm170) REVERT: 6 143 SER cc_start: 0.5983 (m) cc_final: 0.5778 (t) REVERT: 8 15 SER cc_start: 0.5743 (t) cc_final: 0.5503 (m) REVERT: 8 34 GLN cc_start: 0.5871 (mt0) cc_final: 0.5464 (mt0) REVERT: 8 53 LYS cc_start: 0.8479 (mppt) cc_final: 0.8152 (mmtm) REVERT: 8 141 ARG cc_start: 0.6494 (OUTLIER) cc_final: 0.5311 (ttm170) REVERT: a 15 SER cc_start: 0.6055 (t) cc_final: 0.5775 (m) REVERT: a 34 GLN cc_start: 0.5953 (mt0) cc_final: 0.5479 (mt0) REVERT: a 127 ASN cc_start: 0.7870 (m-40) cc_final: 0.7658 (m-40) REVERT: c 15 SER cc_start: 0.6093 (t) cc_final: 0.5665 (m) REVERT: c 24 ILE cc_start: 0.7907 (OUTLIER) cc_final: 0.7448 (tp) REVERT: c 127 ASN cc_start: 0.7530 (m-40) cc_final: 0.7263 (m-40) REVERT: c 141 ARG cc_start: 0.6430 (OUTLIER) cc_final: 0.4704 (ttt-90) REVERT: c 143 SER cc_start: 0.6131 (m) cc_final: 0.5865 (t) REVERT: c 145 GLU cc_start: 0.4457 (OUTLIER) cc_final: 0.3822 (mp0) REVERT: e 15 SER cc_start: 0.6042 (t) cc_final: 0.5616 (m) REVERT: e 48 PHE cc_start: 0.7796 (m-10) cc_final: 0.7555 (m-80) REVERT: e 53 LYS cc_start: 0.8282 (mppt) cc_final: 0.7994 (mmtm) REVERT: e 83 LEU cc_start: 0.8248 (tp) cc_final: 0.8024 (tt) REVERT: e 127 ASN cc_start: 0.7902 (m-40) cc_final: 0.7614 (t0) REVERT: e 143 SER cc_start: 0.5959 (m) cc_final: 0.5745 (t) REVERT: g 15 SER cc_start: 0.5980 (t) cc_final: 0.5754 (m) REVERT: g 127 ASN cc_start: 0.7822 (m-40) cc_final: 0.7350 (m110) REVERT: g 143 SER cc_start: 0.6299 (m) cc_final: 0.6043 (t) REVERT: g 145 GLU cc_start: 0.4632 (OUTLIER) cc_final: 0.4140 (mp0) REVERT: i 15 SER cc_start: 0.6068 (t) cc_final: 0.5819 (m) REVERT: i 53 LYS cc_start: 0.8359 (mppt) cc_final: 0.8141 (mmtm) REVERT: i 127 ASN cc_start: 0.8038 (m-40) cc_final: 0.7543 (m110) REVERT: i 143 SER cc_start: 0.6202 (m) cc_final: 0.5870 (t) REVERT: k 15 SER cc_start: 0.6079 (t) cc_final: 0.5775 (m) REVERT: k 127 ASN cc_start: 0.7947 (m-40) cc_final: 0.7334 (m110) REVERT: k 143 SER cc_start: 0.6136 (m) cc_final: 0.5874 (t) REVERT: k 145 GLU cc_start: 0.4579 (OUTLIER) cc_final: 0.3579 (mp0) REVERT: m 15 SER cc_start: 0.5875 (t) cc_final: 0.5526 (m) REVERT: m 21 ILE cc_start: 0.6874 (OUTLIER) cc_final: 0.6491 (mm) REVERT: m 53 LYS cc_start: 0.8412 (mppt) cc_final: 0.8094 (mmtm) REVERT: m 127 ASN cc_start: 0.7784 (m110) cc_final: 0.7551 (m110) REVERT: o 19 ASP cc_start: 0.6574 (t0) cc_final: 0.5548 (p0) REVERT: o 48 PHE cc_start: 0.7940 (m-80) cc_final: 0.7723 (m-80) REVERT: o 127 ASN cc_start: 0.7987 (m-40) cc_final: 0.7709 (m110) REVERT: o 141 ARG cc_start: 0.6226 (OUTLIER) cc_final: 0.5070 (ttm170) REVERT: o 143 SER cc_start: 0.5988 (m) cc_final: 0.5658 (t) REVERT: q 53 LYS cc_start: 0.8313 (mppt) cc_final: 0.8062 (mppt) REVERT: q 127 ASN cc_start: 0.7900 (m-40) cc_final: 0.7499 (m110) REVERT: q 143 SER cc_start: 0.6071 (m) cc_final: 0.5758 (t) REVERT: s 127 ASN cc_start: 0.7932 (m-40) cc_final: 0.7566 (m110) REVERT: s 143 SER cc_start: 0.5959 (m) cc_final: 0.5735 (t) REVERT: u 48 PHE cc_start: 0.7892 (m-80) cc_final: 0.7367 (m-10) REVERT: u 87 PHE cc_start: 0.5552 (m-80) cc_final: 0.5297 (m-80) REVERT: u 127 ASN cc_start: 0.8041 (m-40) cc_final: 0.7517 (m110) REVERT: u 141 ARG cc_start: 0.6265 (OUTLIER) cc_final: 0.5359 (ttt-90) REVERT: u 143 SER cc_start: 0.5947 (m) cc_final: 0.5666 (t) REVERT: w 34 GLN cc_start: 0.5534 (mt0) cc_final: 0.4954 (mt0) REVERT: w 91 ASN cc_start: 0.7294 (OUTLIER) cc_final: 0.7085 (p0) REVERT: w 127 ASN cc_start: 0.8244 (m-40) cc_final: 0.8020 (m110) REVERT: w 141 ARG cc_start: 0.6272 (OUTLIER) cc_final: 0.5404 (ttt-90) REVERT: w 143 SER cc_start: 0.5895 (m) cc_final: 0.5664 (t) REVERT: y 19 ASP cc_start: 0.6221 (t0) cc_final: 0.5614 (p0) REVERT: y 48 PHE cc_start: 0.7854 (m-80) cc_final: 0.7266 (m-10) REVERT: y 127 ASN cc_start: 0.8169 (m-40) cc_final: 0.7566 (m110) REVERT: y 132 LEU cc_start: 0.7323 (tp) cc_final: 0.7109 (tp) REVERT: y 151 VAL cc_start: 0.6758 (t) cc_final: 0.6374 (m) REVERT: AA 15 SER cc_start: 0.6148 (t) cc_final: 0.5864 (m) REVERT: AA 19 ASP cc_start: 0.6238 (t0) cc_final: 0.5479 (p0) REVERT: AA 48 PHE cc_start: 0.7819 (m-80) cc_final: 0.7162 (m-10) REVERT: AC 15 SER cc_start: 0.5849 (t) cc_final: 0.5475 (m) REVERT: AC 19 ASP cc_start: 0.6048 (t0) cc_final: 0.5405 (p0) REVERT: AC 53 LYS cc_start: 0.8478 (mppt) cc_final: 0.8064 (mppt) REVERT: AC 141 ARG cc_start: 0.6300 (OUTLIER) cc_final: 0.5495 (ttt-90) REVERT: AE 26 LEU cc_start: 0.7793 (mt) cc_final: 0.7538 (mp) REVERT: AE 50 GLU cc_start: 0.7482 (OUTLIER) cc_final: 0.6632 (mp0) REVERT: AE 53 LYS cc_start: 0.8422 (mppt) cc_final: 0.8123 (mmtm) REVERT: AE 127 ASN cc_start: 0.7892 (m-40) cc_final: 0.7432 (t0) REVERT: AE 143 SER cc_start: 0.5833 (m) cc_final: 0.5607 (t) REVERT: AE 145 GLU cc_start: 0.5135 (OUTLIER) cc_final: 0.3878 (mp0) REVERT: AG 26 LEU cc_start: 0.7990 (OUTLIER) cc_final: 0.7518 (tt) REVERT: AG 38 GLN cc_start: 0.5917 (tp40) cc_final: 0.5430 (pm20) REVERT: AG 50 GLU cc_start: 0.7563 (OUTLIER) cc_final: 0.6789 (mp0) REVERT: AG 53 LYS cc_start: 0.8334 (mppt) cc_final: 0.7948 (mptt) REVERT: AG 127 ASN cc_start: 0.7888 (m-40) cc_final: 0.7633 (m110) REVERT: AI 15 SER cc_start: 0.6128 (t) cc_final: 0.5808 (m) REVERT: AI 53 LYS cc_start: 0.8230 (mppt) cc_final: 0.7943 (mmtm) REVERT: AI 91 ASN cc_start: 0.7895 (OUTLIER) cc_final: 0.7387 (t0) REVERT: AI 127 ASN cc_start: 0.7895 (m-40) cc_final: 0.7616 (m110) REVERT: AK 15 SER cc_start: 0.6018 (t) cc_final: 0.5550 (m) REVERT: AK 127 ASN cc_start: 0.7755 (m-40) cc_final: 0.7273 (t0) REVERT: AK 151 VAL cc_start: 0.7030 (t) cc_final: 0.6810 (m) REVERT: AM 15 SER cc_start: 0.6040 (t) cc_final: 0.5726 (m) REVERT: AM 127 ASN cc_start: 0.8156 (m-40) cc_final: 0.7735 (m110) REVERT: AO 15 SER cc_start: 0.6031 (t) cc_final: 0.5674 (m) REVERT: AO 39 GLN cc_start: 0.7869 (tt0) cc_final: 0.7651 (tt0) REVERT: AO 90 ARG cc_start: 0.5673 (ttm-80) cc_final: 0.4426 (ttt180) REVERT: AO 91 ASN cc_start: 0.7857 (p0) cc_final: 0.7554 (m-40) REVERT: AO 127 ASN cc_start: 0.7776 (m-40) cc_final: 0.7475 (t0) REVERT: AQ 15 SER cc_start: 0.6086 (t) cc_final: 0.5643 (m) REVERT: AQ 53 LYS cc_start: 0.8354 (mmtm) cc_final: 0.8130 (mmtm) REVERT: AQ 127 ASN cc_start: 0.7875 (m-40) cc_final: 0.7576 (t0) REVERT: AQ 128 LEU cc_start: 0.8376 (tp) cc_final: 0.8130 (tp) REVERT: AS 15 SER cc_start: 0.6107 (t) cc_final: 0.5631 (m) REVERT: AU 15 SER cc_start: 0.6033 (t) cc_final: 0.5726 (m) REVERT: AU 26 LEU cc_start: 0.7578 (mp) cc_final: 0.7130 (tp) REVERT: AU 90 ARG cc_start: 0.5743 (mtp180) cc_final: 0.4271 (ttt180) REVERT: AU 128 LEU cc_start: 0.8542 (tp) cc_final: 0.8126 (tp) REVERT: AU 134 ARG cc_start: 0.7008 (mtp85) cc_final: 0.6538 (mtt90) REVERT: AW 50 GLU cc_start: 0.7364 (OUTLIER) cc_final: 0.6527 (mp0) REVERT: AW 73 ASN cc_start: 0.7803 (m110) cc_final: 0.7423 (m-40) REVERT: AW 90 ARG cc_start: 0.6051 (ttm-80) cc_final: 0.4577 (ttt180) REVERT: AW 139 TYR cc_start: 0.6285 (m-80) cc_final: 0.5944 (m-80) REVERT: AY 15 SER cc_start: 0.5752 (t) cc_final: 0.5534 (m) REVERT: AY 26 LEU cc_start: 0.7264 (OUTLIER) cc_final: 0.6864 (tp) REVERT: AY 39 GLN cc_start: 0.7898 (tt0) cc_final: 0.7546 (pt0) REVERT: AY 127 ASN cc_start: 0.7880 (m-40) cc_final: 0.7574 (t0) REVERT: A0 50 GLU cc_start: 0.7470 (OUTLIER) cc_final: 0.6752 (mp0) REVERT: A0 90 ARG cc_start: 0.5779 (ttm-80) cc_final: 0.4378 (ttt180) REVERT: A0 134 ARG cc_start: 0.6845 (mtt90) cc_final: 0.6553 (mpt90) REVERT: A2 90 ARG cc_start: 0.6394 (mtp-110) cc_final: 0.4904 (ttt180) REVERT: A2 134 ARG cc_start: 0.7067 (mtt90) cc_final: 0.6796 (mpt90) REVERT: A4 21 ILE cc_start: 0.6806 (OUTLIER) cc_final: 0.6599 (mm) REVERT: A4 75 VAL cc_start: 0.8018 (OUTLIER) cc_final: 0.7723 (p) REVERT: A4 90 ARG cc_start: 0.5865 (ttm-80) cc_final: 0.5632 (mtp-110) REVERT: A4 141 ARG cc_start: 0.6543 (OUTLIER) cc_final: 0.5239 (ttt-90) REVERT: A6 90 ARG cc_start: 0.6129 (ttm-80) cc_final: 0.5618 (mtp-110) REVERT: A6 127 ASN cc_start: 0.7961 (m-40) cc_final: 0.7437 (m110) REVERT: A8 68 LYS cc_start: 0.6137 (mttt) cc_final: 0.5901 (mmtp) outliers start: 360 outliers final: 241 residues processed: 1812 average time/residue: 0.5989 time to fit residues: 1825.2478 Evaluate side-chains 1694 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 276 poor density : 1418 time to evaluate : 5.324 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 11 VAL Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 77 ASP Chi-restraints excluded: chain A residue 138 SER Chi-restraints excluded: chain A residue 141 ARG Chi-restraints excluded: chain C residue 4 ILE Chi-restraints excluded: chain C residue 6 THR Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 13 LEU Chi-restraints excluded: chain C residue 68 LYS Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 141 ARG Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 136 THR Chi-restraints excluded: chain G residue 4 ILE Chi-restraints excluded: chain G residue 11 VAL Chi-restraints excluded: chain G residue 13 LEU Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 132 LEU Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 141 ARG Chi-restraints excluded: chain I residue 6 THR Chi-restraints excluded: chain I residue 11 VAL Chi-restraints excluded: chain I residue 50 GLU Chi-restraints excluded: chain I residue 89 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain K residue 6 THR Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 24 ILE Chi-restraints excluded: chain K residue 31 LEU Chi-restraints excluded: chain K residue 93 ILE Chi-restraints excluded: chain K residue 128 LEU Chi-restraints excluded: chain K residue 132 LEU Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 138 SER Chi-restraints excluded: chain K residue 141 ARG Chi-restraints excluded: chain M residue 6 THR Chi-restraints excluded: chain M residue 11 VAL Chi-restraints excluded: chain M residue 23 LEU Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 77 ASP Chi-restraints excluded: chain M residue 119 VAL Chi-restraints excluded: chain M residue 136 THR Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain O residue 6 THR Chi-restraints excluded: chain O residue 11 VAL Chi-restraints excluded: chain O residue 77 ASP Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 141 ARG Chi-restraints excluded: chain Q residue 6 THR Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain Q residue 24 ILE Chi-restraints excluded: chain Q residue 136 THR Chi-restraints excluded: chain Q residue 138 SER Chi-restraints excluded: chain S residue 11 VAL Chi-restraints excluded: chain S residue 13 LEU Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 58 VAL Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 138 SER Chi-restraints excluded: chain S residue 141 ARG Chi-restraints excluded: chain U residue 11 VAL Chi-restraints excluded: chain U residue 13 LEU Chi-restraints excluded: chain U residue 24 ILE Chi-restraints excluded: chain U residue 31 LEU Chi-restraints excluded: chain U residue 58 VAL Chi-restraints excluded: chain U residue 138 SER Chi-restraints excluded: chain W residue 6 THR Chi-restraints excluded: chain W residue 11 VAL Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 132 LEU Chi-restraints excluded: chain W residue 138 SER Chi-restraints excluded: chain W residue 141 ARG Chi-restraints excluded: chain Y residue 6 THR Chi-restraints excluded: chain Y residue 11 VAL Chi-restraints excluded: chain Y residue 13 LEU Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 119 VAL Chi-restraints excluded: chain Y residue 132 LEU Chi-restraints excluded: chain 0 residue 6 THR Chi-restraints excluded: chain 0 residue 21 ILE Chi-restraints excluded: chain 0 residue 58 VAL Chi-restraints excluded: chain 0 residue 119 VAL Chi-restraints excluded: chain 0 residue 132 LEU Chi-restraints excluded: chain 0 residue 136 THR Chi-restraints excluded: chain 0 residue 138 SER Chi-restraints excluded: chain 0 residue 141 ARG Chi-restraints excluded: chain 2 residue 11 VAL Chi-restraints excluded: chain 2 residue 58 VAL Chi-restraints excluded: chain 2 residue 138 SER Chi-restraints excluded: chain 2 residue 141 ARG Chi-restraints excluded: chain 4 residue 6 THR Chi-restraints excluded: chain 4 residue 11 VAL Chi-restraints excluded: chain 4 residue 77 ASP Chi-restraints excluded: chain 4 residue 119 VAL Chi-restraints excluded: chain 4 residue 132 LEU Chi-restraints excluded: chain 4 residue 136 THR Chi-restraints excluded: chain 4 residue 138 SER Chi-restraints excluded: chain 6 residue 6 THR Chi-restraints excluded: chain 6 residue 11 VAL Chi-restraints excluded: chain 6 residue 24 ILE Chi-restraints excluded: chain 6 residue 119 VAL Chi-restraints excluded: chain 6 residue 136 THR Chi-restraints excluded: chain 6 residue 141 ARG Chi-restraints excluded: chain 8 residue 6 THR Chi-restraints excluded: chain 8 residue 11 VAL Chi-restraints excluded: chain 8 residue 138 SER Chi-restraints excluded: chain 8 residue 141 ARG Chi-restraints excluded: chain a residue 6 THR Chi-restraints excluded: chain a residue 11 VAL Chi-restraints excluded: chain a residue 13 LEU Chi-restraints excluded: chain a residue 119 VAL Chi-restraints excluded: chain a residue 132 LEU Chi-restraints excluded: chain a residue 138 SER Chi-restraints excluded: chain c residue 6 THR Chi-restraints excluded: chain c residue 8 SER Chi-restraints excluded: chain c residue 11 VAL Chi-restraints excluded: chain c residue 24 ILE Chi-restraints excluded: chain c residue 119 VAL Chi-restraints excluded: chain c residue 132 LEU Chi-restraints excluded: chain c residue 138 SER Chi-restraints excluded: chain c residue 141 ARG Chi-restraints excluded: chain c residue 145 GLU Chi-restraints excluded: chain e residue 6 THR Chi-restraints excluded: chain e residue 11 VAL Chi-restraints excluded: chain e residue 77 ASP Chi-restraints excluded: chain e residue 119 VAL Chi-restraints excluded: chain e residue 136 THR Chi-restraints excluded: chain e residue 138 SER Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 11 VAL Chi-restraints excluded: chain g residue 23 LEU Chi-restraints excluded: chain g residue 138 SER Chi-restraints excluded: chain g residue 141 ARG Chi-restraints excluded: chain g residue 145 GLU Chi-restraints excluded: chain i residue 6 THR Chi-restraints excluded: chain i residue 23 LEU Chi-restraints excluded: chain i residue 138 SER Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 11 VAL Chi-restraints excluded: chain k residue 132 LEU Chi-restraints excluded: chain k residue 138 SER Chi-restraints excluded: chain k residue 145 GLU Chi-restraints excluded: chain m residue 6 THR Chi-restraints excluded: chain m residue 11 VAL Chi-restraints excluded: chain m residue 21 ILE Chi-restraints excluded: chain m residue 58 VAL Chi-restraints excluded: chain m residue 119 VAL Chi-restraints excluded: chain m residue 138 SER Chi-restraints excluded: chain o residue 6 THR Chi-restraints excluded: chain o residue 11 VAL Chi-restraints excluded: chain o residue 13 LEU Chi-restraints excluded: chain o residue 23 LEU Chi-restraints excluded: chain o residue 33 ASN Chi-restraints excluded: chain o residue 119 VAL Chi-restraints excluded: chain o residue 132 LEU Chi-restraints excluded: chain o residue 138 SER Chi-restraints excluded: chain o residue 141 ARG Chi-restraints excluded: chain q residue 6 THR Chi-restraints excluded: chain q residue 11 VAL Chi-restraints excluded: chain q residue 132 LEU Chi-restraints excluded: chain q residue 138 SER Chi-restraints excluded: chain s residue 6 THR Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 91 ASN Chi-restraints excluded: chain s residue 119 VAL Chi-restraints excluded: chain s residue 138 SER Chi-restraints excluded: chain u residue 6 THR Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 136 THR Chi-restraints excluded: chain u residue 138 SER Chi-restraints excluded: chain u residue 141 ARG Chi-restraints excluded: chain w residue 6 THR Chi-restraints excluded: chain w residue 11 VAL Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 58 VAL Chi-restraints excluded: chain w residue 91 ASN Chi-restraints excluded: chain w residue 119 VAL Chi-restraints excluded: chain w residue 138 SER Chi-restraints excluded: chain w residue 141 ARG Chi-restraints excluded: chain y residue 6 THR Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain y residue 45 GLN Chi-restraints excluded: chain y residue 138 SER Chi-restraints excluded: chain AA residue 11 VAL Chi-restraints excluded: chain AA residue 138 SER Chi-restraints excluded: chain AC residue 11 VAL Chi-restraints excluded: chain AC residue 138 SER Chi-restraints excluded: chain AC residue 141 ARG Chi-restraints excluded: chain AE residue 23 LEU Chi-restraints excluded: chain AE residue 50 GLU Chi-restraints excluded: chain AE residue 58 VAL Chi-restraints excluded: chain AE residue 136 THR Chi-restraints excluded: chain AE residue 138 SER Chi-restraints excluded: chain AE residue 145 GLU Chi-restraints excluded: chain AG residue 6 THR Chi-restraints excluded: chain AG residue 11 VAL Chi-restraints excluded: chain AG residue 26 LEU Chi-restraints excluded: chain AG residue 50 GLU Chi-restraints excluded: chain AG residue 138 SER Chi-restraints excluded: chain AI residue 58 VAL Chi-restraints excluded: chain AI residue 91 ASN Chi-restraints excluded: chain AI residue 119 VAL Chi-restraints excluded: chain AI residue 136 THR Chi-restraints excluded: chain AI residue 138 SER Chi-restraints excluded: chain AK residue 6 THR Chi-restraints excluded: chain AK residue 58 VAL Chi-restraints excluded: chain AK residue 132 LEU Chi-restraints excluded: chain AK residue 136 THR Chi-restraints excluded: chain AK residue 138 SER Chi-restraints excluded: chain AM residue 8 SER Chi-restraints excluded: chain AM residue 11 VAL Chi-restraints excluded: chain AM residue 58 VAL Chi-restraints excluded: chain AM residue 77 ASP Chi-restraints excluded: chain AM residue 138 SER Chi-restraints excluded: chain AO residue 11 VAL Chi-restraints excluded: chain AO residue 77 ASP Chi-restraints excluded: chain AO residue 138 SER Chi-restraints excluded: chain AQ residue 33 ASN Chi-restraints excluded: chain AQ residue 77 ASP Chi-restraints excluded: chain AQ residue 119 VAL Chi-restraints excluded: chain AQ residue 138 SER Chi-restraints excluded: chain AS residue 58 VAL Chi-restraints excluded: chain AS residue 76 LEU Chi-restraints excluded: chain AS residue 77 ASP Chi-restraints excluded: chain AS residue 136 THR Chi-restraints excluded: chain AS residue 138 SER Chi-restraints excluded: chain AU residue 33 ASN Chi-restraints excluded: chain AU residue 58 VAL Chi-restraints excluded: chain AU residue 59 THR Chi-restraints excluded: chain AU residue 77 ASP Chi-restraints excluded: chain AW residue 50 GLU Chi-restraints excluded: chain AW residue 59 THR Chi-restraints excluded: chain AW residue 77 ASP Chi-restraints excluded: chain AW residue 119 VAL Chi-restraints excluded: chain AW residue 136 THR Chi-restraints excluded: chain AY residue 8 SER Chi-restraints excluded: chain AY residue 11 VAL Chi-restraints excluded: chain AY residue 23 LEU Chi-restraints excluded: chain AY residue 26 LEU Chi-restraints excluded: chain AY residue 58 VAL Chi-restraints excluded: chain AY residue 136 THR Chi-restraints excluded: chain A0 residue 23 LEU Chi-restraints excluded: chain A0 residue 50 GLU Chi-restraints excluded: chain A0 residue 58 VAL Chi-restraints excluded: chain A0 residue 77 ASP Chi-restraints excluded: chain A0 residue 132 LEU Chi-restraints excluded: chain A0 residue 136 THR Chi-restraints excluded: chain A0 residue 138 SER Chi-restraints excluded: chain A2 residue 8 SER Chi-restraints excluded: chain A2 residue 77 ASP Chi-restraints excluded: chain A2 residue 127 ASN Chi-restraints excluded: chain A2 residue 138 SER Chi-restraints excluded: chain A4 residue 6 THR Chi-restraints excluded: chain A4 residue 8 SER Chi-restraints excluded: chain A4 residue 11 VAL Chi-restraints excluded: chain A4 residue 21 ILE Chi-restraints excluded: chain A4 residue 23 LEU Chi-restraints excluded: chain A4 residue 75 VAL Chi-restraints excluded: chain A4 residue 77 ASP Chi-restraints excluded: chain A4 residue 136 THR Chi-restraints excluded: chain A4 residue 138 SER Chi-restraints excluded: chain A4 residue 141 ARG Chi-restraints excluded: chain A6 residue 6 THR Chi-restraints excluded: chain A6 residue 11 VAL Chi-restraints excluded: chain A6 residue 77 ASP Chi-restraints excluded: chain A6 residue 79 LEU Chi-restraints excluded: chain A6 residue 138 SER Chi-restraints excluded: chain A8 residue 6 THR Chi-restraints excluded: chain A8 residue 11 VAL Chi-restraints excluded: chain A8 residue 58 VAL Chi-restraints excluded: chain A8 residue 136 THR Chi-restraints excluded: chain A8 residue 138 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 685 optimal weight: 3.9990 chunk 80 optimal weight: 8.9990 chunk 405 optimal weight: 2.9990 chunk 519 optimal weight: 0.0370 chunk 402 optimal weight: 5.9990 chunk 598 optimal weight: 7.9990 chunk 397 optimal weight: 2.9990 chunk 708 optimal weight: 2.9990 chunk 443 optimal weight: 6.9990 chunk 431 optimal weight: 10.0000 chunk 327 optimal weight: 6.9990 overall best weight: 2.6066 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 29 ASN C 33 ASN C 45 GLN E 29 ASN ** E 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 38 GLN I 91 ASN K 29 ASN ** K 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 91 ASN S 91 ASN W 39 GLN 4 45 GLN 4 91 ASN 6 45 GLN 6 91 ASN 8 45 GLN ** 8 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 8 91 ASN 8 127 ASN ** a 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 91 ASN g 91 ASN i 39 GLN k 45 GLN m 91 ASN o 39 GLN s 33 ASN u 73 ASN ** w 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** y 45 GLN AA 29 ASN AA 34 GLN AA 45 GLN AC 127 ASN AE 34 GLN AG 34 GLN AI 34 GLN AI 73 ASN AI 91 ASN AK 34 GLN ** AK 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 73 ASN AO 34 GLN ** AO 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 127 ASN AY 73 ASN A2 127 ASN A4 73 ASN Total number of N/Q/H flips: 42 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6545 moved from start: 0.7374 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 63945 Z= 0.253 Angle : 0.696 15.711 88004 Z= 0.353 Chirality : 0.042 0.211 10437 Planarity : 0.005 0.036 10878 Dihedral : 12.377 89.856 10094 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 13.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.61 % Favored : 95.39 % Rotamer: Outliers : 6.50 % Allowed : 21.75 % Favored : 71.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.24 (0.09), residues: 7399 helix: -0.96 (0.07), residues: 4116 sheet: None (None), residues: 0 loop : -2.13 (0.10), residues: 3283 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP y 52 PHE 0.027 0.002 PHEAM 67 TYR 0.015 0.001 TYRA0 70 ARG 0.008 0.001 ARG E 41 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1876 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 430 poor density : 1446 time to evaluate : 5.329 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 15 SER cc_start: 0.5995 (t) cc_final: 0.5744 (m) REVERT: A 19 ASP cc_start: 0.6097 (t0) cc_final: 0.5249 (p0) REVERT: A 53 LYS cc_start: 0.8351 (mppt) cc_final: 0.8063 (mmtm) REVERT: A 127 ASN cc_start: 0.8109 (m-40) cc_final: 0.7812 (m110) REVERT: C 48 PHE cc_start: 0.7824 (m-80) cc_final: 0.7330 (m-10) REVERT: C 68 LYS cc_start: 0.7339 (OUTLIER) cc_final: 0.7129 (mttm) REVERT: C 127 ASN cc_start: 0.7542 (m-40) cc_final: 0.7331 (m110) REVERT: E 15 SER cc_start: 0.5747 (t) cc_final: 0.5346 (m) REVERT: E 31 LEU cc_start: 0.8051 (mt) cc_final: 0.7758 (mp) REVERT: E 89 THR cc_start: 0.7058 (m) cc_final: 0.6816 (p) REVERT: G 48 PHE cc_start: 0.7700 (m-80) cc_final: 0.7129 (m-10) REVERT: G 141 ARG cc_start: 0.6887 (OUTLIER) cc_final: 0.5829 (ttm170) REVERT: I 41 ARG cc_start: 0.7386 (mtm-85) cc_final: 0.7146 (mtm110) REVERT: I 48 PHE cc_start: 0.7923 (m-80) cc_final: 0.7647 (m-80) REVERT: I 127 ASN cc_start: 0.7808 (m-40) cc_final: 0.7431 (m-40) REVERT: K 24 ILE cc_start: 0.7745 (OUTLIER) cc_final: 0.7454 (mm) REVERT: K 34 GLN cc_start: 0.5575 (mt0) cc_final: 0.5246 (tt0) REVERT: K 141 ARG cc_start: 0.7029 (OUTLIER) cc_final: 0.6098 (ttm170) REVERT: M 89 THR cc_start: 0.7196 (m) cc_final: 0.6939 (p) REVERT: M 127 ASN cc_start: 0.7795 (m-40) cc_final: 0.7263 (m110) REVERT: O 127 ASN cc_start: 0.7732 (m-40) cc_final: 0.7162 (m110) REVERT: O 141 ARG cc_start: 0.6955 (OUTLIER) cc_final: 0.6097 (ttm170) REVERT: Q 39 GLN cc_start: 0.7666 (tt0) cc_final: 0.7287 (mm-40) REVERT: Q 48 PHE cc_start: 0.7770 (m-80) cc_final: 0.7219 (m-10) REVERT: Q 53 LYS cc_start: 0.8095 (mppt) cc_final: 0.7882 (mmtm) REVERT: Q 127 ASN cc_start: 0.7656 (m-40) cc_final: 0.7036 (m110) REVERT: S 26 LEU cc_start: 0.7725 (mp) cc_final: 0.7135 (tt) REVERT: S 39 GLN cc_start: 0.7649 (tt0) cc_final: 0.7112 (mm-40) REVERT: S 127 ASN cc_start: 0.7700 (m-40) cc_final: 0.7043 (m-40) REVERT: U 39 GLN cc_start: 0.7758 (tt0) cc_final: 0.7260 (mm-40) REVERT: U 127 ASN cc_start: 0.7602 (m-40) cc_final: 0.7319 (m110) REVERT: U 141 ARG cc_start: 0.7054 (OUTLIER) cc_final: 0.6010 (ttm170) REVERT: W 15 SER cc_start: 0.5969 (t) cc_final: 0.5489 (m) REVERT: W 39 GLN cc_start: 0.7406 (tt0) cc_final: 0.6716 (mm-40) REVERT: W 48 PHE cc_start: 0.7887 (m-80) cc_final: 0.7177 (m-10) REVERT: W 53 LYS cc_start: 0.8283 (mppt) cc_final: 0.8060 (mtpt) REVERT: W 127 ASN cc_start: 0.7721 (m-40) cc_final: 0.7410 (m110) REVERT: Y 15 SER cc_start: 0.6126 (t) cc_final: 0.5581 (m) REVERT: Y 39 GLN cc_start: 0.7622 (tt0) cc_final: 0.6813 (mm-40) REVERT: Y 127 ASN cc_start: 0.7871 (m-40) cc_final: 0.7534 (m110) REVERT: 0 15 SER cc_start: 0.6081 (t) cc_final: 0.5648 (m) REVERT: 0 19 ASP cc_start: 0.6135 (t70) cc_final: 0.5466 (p0) REVERT: 0 21 ILE cc_start: 0.6488 (OUTLIER) cc_final: 0.5918 (mm) REVERT: 0 39 GLN cc_start: 0.7614 (tt0) cc_final: 0.7119 (mm-40) REVERT: 0 127 ASN cc_start: 0.7864 (m-40) cc_final: 0.7397 (m110) REVERT: 0 128 LEU cc_start: 0.8422 (tt) cc_final: 0.8093 (tt) REVERT: 2 15 SER cc_start: 0.5950 (t) cc_final: 0.5482 (m) REVERT: 2 19 ASP cc_start: 0.6415 (t0) cc_final: 0.5839 (p0) REVERT: 2 21 ILE cc_start: 0.6567 (OUTLIER) cc_final: 0.6175 (mm) REVERT: 2 127 ASN cc_start: 0.7701 (m-40) cc_final: 0.7249 (m110) REVERT: 2 141 ARG cc_start: 0.6480 (OUTLIER) cc_final: 0.6025 (ttm170) REVERT: 4 15 SER cc_start: 0.6098 (t) cc_final: 0.5606 (m) REVERT: 4 19 ASP cc_start: 0.6163 (t0) cc_final: 0.5147 (p0) REVERT: 4 21 ILE cc_start: 0.6460 (OUTLIER) cc_final: 0.5934 (mm) REVERT: 4 34 GLN cc_start: 0.5755 (mt0) cc_final: 0.5169 (mt0) REVERT: 4 53 LYS cc_start: 0.8451 (mppt) cc_final: 0.8220 (mmtm) REVERT: 4 127 ASN cc_start: 0.7622 (m-40) cc_final: 0.7071 (m-40) REVERT: 4 141 ARG cc_start: 0.6674 (OUTLIER) cc_final: 0.5407 (ttt-90) REVERT: 4 143 SER cc_start: 0.6234 (m) cc_final: 0.6030 (t) REVERT: 6 15 SER cc_start: 0.6220 (t) cc_final: 0.5762 (m) REVERT: 6 19 ASP cc_start: 0.6163 (t0) cc_final: 0.5553 (p0) REVERT: 6 48 PHE cc_start: 0.8004 (m-80) cc_final: 0.7334 (m-10) REVERT: 6 53 LYS cc_start: 0.8490 (mppt) cc_final: 0.8138 (mmtm) REVERT: 6 68 LYS cc_start: 0.7279 (mtpt) cc_final: 0.7002 (mttm) REVERT: 6 127 ASN cc_start: 0.7611 (m-40) cc_final: 0.6987 (m110) REVERT: 6 141 ARG cc_start: 0.6695 (OUTLIER) cc_final: 0.5417 (ttm170) REVERT: 8 6 THR cc_start: 0.5896 (OUTLIER) cc_final: 0.5624 (m) REVERT: 8 15 SER cc_start: 0.5850 (t) cc_final: 0.5540 (m) REVERT: 8 53 LYS cc_start: 0.8455 (mppt) cc_final: 0.8115 (mmtm) REVERT: 8 141 ARG cc_start: 0.6424 (OUTLIER) cc_final: 0.5222 (ttm170) REVERT: a 15 SER cc_start: 0.6102 (t) cc_final: 0.5873 (m) REVERT: a 24 ILE cc_start: 0.7755 (OUTLIER) cc_final: 0.7554 (mm) REVERT: a 68 LYS cc_start: 0.7456 (mtpt) cc_final: 0.7072 (mttm) REVERT: a 127 ASN cc_start: 0.7847 (m-40) cc_final: 0.7593 (m110) REVERT: c 15 SER cc_start: 0.6120 (t) cc_final: 0.5670 (m) REVERT: c 21 ILE cc_start: 0.6881 (OUTLIER) cc_final: 0.6448 (mm) REVERT: c 70 TYR cc_start: 0.8081 (t80) cc_final: 0.7852 (t80) REVERT: c 127 ASN cc_start: 0.7574 (m-40) cc_final: 0.7348 (m-40) REVERT: c 141 ARG cc_start: 0.6509 (OUTLIER) cc_final: 0.4761 (ttt-90) REVERT: c 145 GLU cc_start: 0.4655 (OUTLIER) cc_final: 0.3994 (mp0) REVERT: e 15 SER cc_start: 0.5839 (t) cc_final: 0.5633 (m) REVERT: e 53 LYS cc_start: 0.8231 (mppt) cc_final: 0.7942 (mmtm) REVERT: g 15 SER cc_start: 0.5912 (t) cc_final: 0.5679 (m) REVERT: g 19 ASP cc_start: 0.6526 (t0) cc_final: 0.5533 (p0) REVERT: g 127 ASN cc_start: 0.7804 (m-40) cc_final: 0.7360 (m110) REVERT: g 143 SER cc_start: 0.6310 (m) cc_final: 0.6068 (t) REVERT: g 145 GLU cc_start: 0.4886 (OUTLIER) cc_final: 0.4271 (mp0) REVERT: i 15 SER cc_start: 0.6027 (t) cc_final: 0.5798 (m) REVERT: i 21 ILE cc_start: 0.6759 (OUTLIER) cc_final: 0.6303 (mm) REVERT: i 53 LYS cc_start: 0.8350 (mppt) cc_final: 0.8137 (mmtm) REVERT: i 127 ASN cc_start: 0.8057 (m-40) cc_final: 0.7559 (m110) REVERT: i 143 SER cc_start: 0.6126 (m) cc_final: 0.5849 (t) REVERT: k 15 SER cc_start: 0.5978 (t) cc_final: 0.5737 (m) REVERT: k 19 ASP cc_start: 0.6221 (t0) cc_final: 0.5202 (p0) REVERT: k 127 ASN cc_start: 0.7950 (m-40) cc_final: 0.7358 (m110) REVERT: k 143 SER cc_start: 0.6318 (m) cc_final: 0.6084 (t) REVERT: k 145 GLU cc_start: 0.4702 (OUTLIER) cc_final: 0.3735 (mp0) REVERT: m 15 SER cc_start: 0.5946 (t) cc_final: 0.5628 (m) REVERT: m 21 ILE cc_start: 0.6787 (OUTLIER) cc_final: 0.6423 (mm) REVERT: m 53 LYS cc_start: 0.8358 (mppt) cc_final: 0.8112 (mmtm) REVERT: m 108 LEU cc_start: 0.5347 (mt) cc_final: 0.5110 (mt) REVERT: o 19 ASP cc_start: 0.6489 (t0) cc_final: 0.5592 (p0) REVERT: o 48 PHE cc_start: 0.7943 (m-80) cc_final: 0.7712 (m-80) REVERT: o 50 GLU cc_start: 0.7261 (OUTLIER) cc_final: 0.6913 (mp0) REVERT: o 127 ASN cc_start: 0.8047 (m-40) cc_final: 0.7722 (m110) REVERT: o 128 LEU cc_start: 0.8368 (tt) cc_final: 0.8096 (tt) REVERT: o 141 ARG cc_start: 0.6384 (OUTLIER) cc_final: 0.5002 (ttm170) REVERT: q 127 ASN cc_start: 0.7879 (m-40) cc_final: 0.7540 (m110) REVERT: q 143 SER cc_start: 0.6134 (m) cc_final: 0.5800 (t) REVERT: s 127 ASN cc_start: 0.7955 (m-40) cc_final: 0.7613 (m110) REVERT: s 141 ARG cc_start: 0.6430 (OUTLIER) cc_final: 0.5656 (ttm170) REVERT: s 143 SER cc_start: 0.6011 (m) cc_final: 0.5683 (t) REVERT: u 48 PHE cc_start: 0.7907 (m-80) cc_final: 0.7361 (m-10) REVERT: u 127 ASN cc_start: 0.8173 (m-40) cc_final: 0.7607 (m110) REVERT: u 141 ARG cc_start: 0.6348 (OUTLIER) cc_final: 0.5451 (ttt-90) REVERT: u 143 SER cc_start: 0.6159 (m) cc_final: 0.5882 (t) REVERT: w 34 GLN cc_start: 0.5822 (mt0) cc_final: 0.5218 (mt0) REVERT: w 91 ASN cc_start: 0.7298 (t0) cc_final: 0.6974 (p0) REVERT: w 127 ASN cc_start: 0.8248 (m-40) cc_final: 0.7700 (m110) REVERT: w 141 ARG cc_start: 0.6505 (OUTLIER) cc_final: 0.5255 (ttt-90) REVERT: w 143 SER cc_start: 0.5915 (m) cc_final: 0.5711 (t) REVERT: y 19 ASP cc_start: 0.6122 (t0) cc_final: 0.5462 (p0) REVERT: y 48 PHE cc_start: 0.7852 (m-80) cc_final: 0.7251 (m-10) REVERT: AA 15 SER cc_start: 0.6202 (t) cc_final: 0.5879 (m) REVERT: AA 19 ASP cc_start: 0.6191 (t0) cc_final: 0.5434 (p0) REVERT: AA 48 PHE cc_start: 0.7812 (m-80) cc_final: 0.7138 (m-10) REVERT: AA 57 GLN cc_start: 0.6350 (OUTLIER) cc_final: 0.5512 (mm110) REVERT: AC 15 SER cc_start: 0.6084 (t) cc_final: 0.5700 (m) REVERT: AC 53 LYS cc_start: 0.8447 (mppt) cc_final: 0.8076 (mppt) REVERT: AC 126 ASN cc_start: 0.7366 (OUTLIER) cc_final: 0.7011 (t0) REVERT: AC 141 ARG cc_start: 0.6447 (OUTLIER) cc_final: 0.5643 (ttt-90) REVERT: AE 26 LEU cc_start: 0.7843 (mt) cc_final: 0.7618 (mp) REVERT: AE 50 GLU cc_start: 0.7518 (OUTLIER) cc_final: 0.6709 (mp0) REVERT: AE 127 ASN cc_start: 0.7913 (m-40) cc_final: 0.7452 (t0) REVERT: AE 145 GLU cc_start: 0.5292 (OUTLIER) cc_final: 0.4059 (mp0) REVERT: AG 26 LEU cc_start: 0.8055 (OUTLIER) cc_final: 0.7577 (tt) REVERT: AG 39 GLN cc_start: 0.7934 (tt0) cc_final: 0.7364 (pt0) REVERT: AG 50 GLU cc_start: 0.7617 (OUTLIER) cc_final: 0.6725 (mp0) REVERT: AG 53 LYS cc_start: 0.8226 (mppt) cc_final: 0.7965 (mmtm) REVERT: AG 127 ASN cc_start: 0.7980 (m-40) cc_final: 0.7716 (m-40) REVERT: AG 141 ARG cc_start: 0.6320 (OUTLIER) cc_final: 0.4826 (ttt-90) REVERT: AI 15 SER cc_start: 0.6159 (t) cc_final: 0.5846 (m) REVERT: AI 91 ASN cc_start: 0.7828 (OUTLIER) cc_final: 0.7476 (t0) REVERT: AI 127 ASN cc_start: 0.7955 (m-40) cc_final: 0.7642 (m-40) REVERT: AI 141 ARG cc_start: 0.6514 (OUTLIER) cc_final: 0.5313 (ttm170) REVERT: AK 15 SER cc_start: 0.5998 (t) cc_final: 0.5537 (m) REVERT: AK 50 GLU cc_start: 0.7558 (OUTLIER) cc_final: 0.6787 (mp0) REVERT: AK 53 LYS cc_start: 0.8202 (mppt) cc_final: 0.7788 (mppt) REVERT: AK 127 ASN cc_start: 0.7836 (m-40) cc_final: 0.7400 (t0) REVERT: AK 141 ARG cc_start: 0.6653 (OUTLIER) cc_final: 0.5239 (ttt-90) REVERT: AM 15 SER cc_start: 0.6153 (t) cc_final: 0.5779 (m) REVERT: AM 21 ILE cc_start: 0.6745 (OUTLIER) cc_final: 0.6518 (mm) REVERT: AM 50 GLU cc_start: 0.7382 (OUTLIER) cc_final: 0.6655 (mp0) REVERT: AM 57 GLN cc_start: 0.6166 (OUTLIER) cc_final: 0.5463 (mt0) REVERT: AM 127 ASN cc_start: 0.8146 (m-40) cc_final: 0.7740 (m110) REVERT: AO 15 SER cc_start: 0.5953 (t) cc_final: 0.5618 (m) REVERT: AO 39 GLN cc_start: 0.7904 (tt0) cc_final: 0.7697 (tt0) REVERT: AO 50 GLU cc_start: 0.7469 (OUTLIER) cc_final: 0.6630 (mp0) REVERT: AO 127 ASN cc_start: 0.7767 (m-40) cc_final: 0.7491 (t0) REVERT: AQ 15 SER cc_start: 0.6204 (t) cc_final: 0.5786 (m) REVERT: AQ 50 GLU cc_start: 0.7471 (OUTLIER) cc_final: 0.6736 (mp0) REVERT: AQ 127 ASN cc_start: 0.7867 (m-40) cc_final: 0.7564 (t0) REVERT: AQ 128 LEU cc_start: 0.8426 (tp) cc_final: 0.8222 (tp) REVERT: AS 15 SER cc_start: 0.6190 (t) cc_final: 0.5638 (m) REVERT: AS 21 ILE cc_start: 0.6937 (OUTLIER) cc_final: 0.6706 (mm) REVERT: AS 26 LEU cc_start: 0.7654 (mp) cc_final: 0.7244 (tp) REVERT: AS 50 GLU cc_start: 0.7520 (OUTLIER) cc_final: 0.6754 (mp0) REVERT: AU 15 SER cc_start: 0.6022 (t) cc_final: 0.5765 (m) REVERT: AU 21 ILE cc_start: 0.7071 (OUTLIER) cc_final: 0.6847 (mm) REVERT: AU 26 LEU cc_start: 0.7522 (mp) cc_final: 0.7108 (tp) REVERT: AU 50 GLU cc_start: 0.7409 (OUTLIER) cc_final: 0.6608 (mp0) REVERT: AU 90 ARG cc_start: 0.5770 (mtp180) cc_final: 0.4267 (ttt180) REVERT: AU 128 LEU cc_start: 0.8415 (tp) cc_final: 0.8014 (tp) REVERT: AU 134 ARG cc_start: 0.7056 (mtp85) cc_final: 0.6476 (mtt90) REVERT: AW 50 GLU cc_start: 0.7359 (OUTLIER) cc_final: 0.6500 (mp0) REVERT: AY 15 SER cc_start: 0.5849 (t) cc_final: 0.5624 (m) REVERT: AY 26 LEU cc_start: 0.7285 (OUTLIER) cc_final: 0.6894 (tp) REVERT: AY 39 GLN cc_start: 0.7948 (tt0) cc_final: 0.7536 (pt0) REVERT: AY 90 ARG cc_start: 0.6375 (mtp-110) cc_final: 0.4897 (ttt180) REVERT: AY 127 ASN cc_start: 0.7871 (m-40) cc_final: 0.7567 (t0) REVERT: AY 145 GLU cc_start: 0.5639 (OUTLIER) cc_final: 0.4470 (mp0) REVERT: A0 26 LEU cc_start: 0.7555 (mp) cc_final: 0.7161 (tp) REVERT: A0 50 GLU cc_start: 0.7455 (OUTLIER) cc_final: 0.6773 (mp0) REVERT: A0 90 ARG cc_start: 0.5707 (ttm-80) cc_final: 0.4340 (ttt180) REVERT: A0 134 ARG cc_start: 0.6944 (mtt90) cc_final: 0.6670 (mpt90) REVERT: A2 21 ILE cc_start: 0.7004 (OUTLIER) cc_final: 0.6780 (mm) REVERT: A2 50 GLU cc_start: 0.7278 (OUTLIER) cc_final: 0.6561 (mp0) REVERT: A2 134 ARG cc_start: 0.7060 (mtt90) cc_final: 0.6756 (mpt90) REVERT: A2 141 ARG cc_start: 0.6788 (OUTLIER) cc_final: 0.5667 (ttt-90) REVERT: A4 26 LEU cc_start: 0.7704 (mt) cc_final: 0.7362 (tt) REVERT: A4 75 VAL cc_start: 0.8020 (OUTLIER) cc_final: 0.7731 (p) REVERT: A4 141 ARG cc_start: 0.6478 (OUTLIER) cc_final: 0.5234 (ttt-90) REVERT: A6 127 ASN cc_start: 0.7914 (m-40) cc_final: 0.7405 (m110) REVERT: A6 134 ARG cc_start: 0.6948 (mtt90) cc_final: 0.6733 (mpt90) REVERT: A8 50 GLU cc_start: 0.7333 (tp30) cc_final: 0.7056 (tp30) outliers start: 430 outliers final: 303 residues processed: 1741 average time/residue: 0.5957 time to fit residues: 1744.8078 Evaluate side-chains 1737 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 360 poor density : 1377 time to evaluate : 5.283 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 11 VAL Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 138 SER Chi-restraints excluded: chain A residue 141 ARG Chi-restraints excluded: chain C residue 6 THR Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 13 LEU Chi-restraints excluded: chain C residue 68 LYS Chi-restraints excluded: chain C residue 136 THR Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 141 ARG Chi-restraints excluded: chain E residue 6 THR Chi-restraints excluded: chain E residue 69 VAL Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 136 THR Chi-restraints excluded: chain G residue 6 THR Chi-restraints excluded: chain G residue 11 VAL Chi-restraints excluded: chain G residue 13 LEU Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 93 ILE Chi-restraints excluded: chain G residue 132 LEU Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 141 ARG Chi-restraints excluded: chain I residue 4 ILE Chi-restraints excluded: chain I residue 6 THR Chi-restraints excluded: chain I residue 11 VAL Chi-restraints excluded: chain I residue 50 GLU Chi-restraints excluded: chain I residue 89 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain K residue 6 THR Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 24 ILE Chi-restraints excluded: chain K residue 31 LEU Chi-restraints excluded: chain K residue 93 ILE Chi-restraints excluded: chain K residue 128 LEU Chi-restraints excluded: chain K residue 132 LEU Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 138 SER Chi-restraints excluded: chain K residue 141 ARG Chi-restraints excluded: chain M residue 6 THR Chi-restraints excluded: chain M residue 11 VAL Chi-restraints excluded: chain M residue 23 LEU Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 77 ASP Chi-restraints excluded: chain M residue 119 VAL Chi-restraints excluded: chain M residue 132 LEU Chi-restraints excluded: chain M residue 136 THR Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 141 ARG Chi-restraints excluded: chain O residue 6 THR Chi-restraints excluded: chain O residue 11 VAL Chi-restraints excluded: chain O residue 23 LEU Chi-restraints excluded: chain O residue 77 ASP Chi-restraints excluded: chain O residue 89 THR Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 141 ARG Chi-restraints excluded: chain Q residue 6 THR Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain Q residue 24 ILE Chi-restraints excluded: chain Q residue 119 VAL Chi-restraints excluded: chain Q residue 136 THR Chi-restraints excluded: chain Q residue 138 SER Chi-restraints excluded: chain S residue 6 THR Chi-restraints excluded: chain S residue 11 VAL Chi-restraints excluded: chain S residue 13 LEU Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 58 VAL Chi-restraints excluded: chain S residue 89 THR Chi-restraints excluded: chain S residue 119 VAL Chi-restraints excluded: chain S residue 125 ILE Chi-restraints excluded: chain S residue 138 SER Chi-restraints excluded: chain S residue 141 ARG Chi-restraints excluded: chain U residue 6 THR Chi-restraints excluded: chain U residue 11 VAL Chi-restraints excluded: chain U residue 13 LEU Chi-restraints excluded: chain U residue 31 LEU Chi-restraints excluded: chain U residue 58 VAL Chi-restraints excluded: chain U residue 89 THR Chi-restraints excluded: chain U residue 138 SER Chi-restraints excluded: chain U residue 141 ARG Chi-restraints excluded: chain W residue 6 THR Chi-restraints excluded: chain W residue 11 VAL Chi-restraints excluded: chain W residue 33 ASN Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 89 THR Chi-restraints excluded: chain W residue 125 ILE Chi-restraints excluded: chain W residue 132 LEU Chi-restraints excluded: chain W residue 138 SER Chi-restraints excluded: chain Y residue 6 THR Chi-restraints excluded: chain Y residue 11 VAL Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 119 VAL Chi-restraints excluded: chain Y residue 132 LEU Chi-restraints excluded: chain 0 residue 6 THR Chi-restraints excluded: chain 0 residue 21 ILE Chi-restraints excluded: chain 0 residue 89 THR Chi-restraints excluded: chain 0 residue 119 VAL Chi-restraints excluded: chain 0 residue 132 LEU Chi-restraints excluded: chain 0 residue 136 THR Chi-restraints excluded: chain 0 residue 138 SER Chi-restraints excluded: chain 0 residue 141 ARG Chi-restraints excluded: chain 2 residue 11 VAL Chi-restraints excluded: chain 2 residue 21 ILE Chi-restraints excluded: chain 2 residue 58 VAL Chi-restraints excluded: chain 2 residue 136 THR Chi-restraints excluded: chain 2 residue 138 SER Chi-restraints excluded: chain 2 residue 141 ARG Chi-restraints excluded: chain 4 residue 6 THR Chi-restraints excluded: chain 4 residue 11 VAL Chi-restraints excluded: chain 4 residue 21 ILE Chi-restraints excluded: chain 4 residue 31 LEU Chi-restraints excluded: chain 4 residue 58 VAL Chi-restraints excluded: chain 4 residue 77 ASP Chi-restraints excluded: chain 4 residue 91 ASN Chi-restraints excluded: chain 4 residue 119 VAL Chi-restraints excluded: chain 4 residue 132 LEU Chi-restraints excluded: chain 4 residue 136 THR Chi-restraints excluded: chain 4 residue 138 SER Chi-restraints excluded: chain 4 residue 141 ARG Chi-restraints excluded: chain 6 residue 6 THR Chi-restraints excluded: chain 6 residue 11 VAL Chi-restraints excluded: chain 6 residue 91 ASN Chi-restraints excluded: chain 6 residue 119 VAL Chi-restraints excluded: chain 6 residue 136 THR Chi-restraints excluded: chain 6 residue 141 ARG Chi-restraints excluded: chain 8 residue 6 THR Chi-restraints excluded: chain 8 residue 11 VAL Chi-restraints excluded: chain 8 residue 23 LEU Chi-restraints excluded: chain 8 residue 75 VAL Chi-restraints excluded: chain 8 residue 128 LEU Chi-restraints excluded: chain 8 residue 138 SER Chi-restraints excluded: chain 8 residue 141 ARG Chi-restraints excluded: chain a residue 6 THR Chi-restraints excluded: chain a residue 11 VAL Chi-restraints excluded: chain a residue 13 LEU Chi-restraints excluded: chain a residue 23 LEU Chi-restraints excluded: chain a residue 24 ILE Chi-restraints excluded: chain a residue 31 LEU Chi-restraints excluded: chain a residue 119 VAL Chi-restraints excluded: chain a residue 138 SER Chi-restraints excluded: chain c residue 6 THR Chi-restraints excluded: chain c residue 8 SER Chi-restraints excluded: chain c residue 11 VAL Chi-restraints excluded: chain c residue 21 ILE Chi-restraints excluded: chain c residue 58 VAL Chi-restraints excluded: chain c residue 119 VAL Chi-restraints excluded: chain c residue 125 ILE Chi-restraints excluded: chain c residue 132 LEU Chi-restraints excluded: chain c residue 138 SER Chi-restraints excluded: chain c residue 141 ARG Chi-restraints excluded: chain c residue 145 GLU Chi-restraints excluded: chain e residue 6 THR Chi-restraints excluded: chain e residue 11 VAL Chi-restraints excluded: chain e residue 58 VAL Chi-restraints excluded: chain e residue 77 ASP Chi-restraints excluded: chain e residue 119 VAL Chi-restraints excluded: chain e residue 136 THR Chi-restraints excluded: chain e residue 138 SER Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 11 VAL Chi-restraints excluded: chain g residue 23 LEU Chi-restraints excluded: chain g residue 58 VAL Chi-restraints excluded: chain g residue 125 ILE Chi-restraints excluded: chain g residue 138 SER Chi-restraints excluded: chain g residue 145 GLU Chi-restraints excluded: chain i residue 6 THR Chi-restraints excluded: chain i residue 11 VAL Chi-restraints excluded: chain i residue 21 ILE Chi-restraints excluded: chain i residue 23 LEU Chi-restraints excluded: chain i residue 58 VAL Chi-restraints excluded: chain i residue 125 ILE Chi-restraints excluded: chain i residue 138 SER Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 11 VAL Chi-restraints excluded: chain k residue 58 VAL Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 125 ILE Chi-restraints excluded: chain k residue 132 LEU Chi-restraints excluded: chain k residue 138 SER Chi-restraints excluded: chain k residue 141 ARG Chi-restraints excluded: chain k residue 145 GLU Chi-restraints excluded: chain m residue 6 THR Chi-restraints excluded: chain m residue 11 VAL Chi-restraints excluded: chain m residue 21 ILE Chi-restraints excluded: chain m residue 119 VAL Chi-restraints excluded: chain m residue 138 SER Chi-restraints excluded: chain o residue 6 THR Chi-restraints excluded: chain o residue 11 VAL Chi-restraints excluded: chain o residue 13 LEU Chi-restraints excluded: chain o residue 50 GLU Chi-restraints excluded: chain o residue 58 VAL Chi-restraints excluded: chain o residue 119 VAL Chi-restraints excluded: chain o residue 132 LEU Chi-restraints excluded: chain o residue 138 SER Chi-restraints excluded: chain o residue 141 ARG Chi-restraints excluded: chain q residue 6 THR Chi-restraints excluded: chain q residue 11 VAL Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain q residue 77 ASP Chi-restraints excluded: chain q residue 125 ILE Chi-restraints excluded: chain q residue 132 LEU Chi-restraints excluded: chain q residue 138 SER Chi-restraints excluded: chain s residue 11 VAL Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 33 ASN Chi-restraints excluded: chain s residue 58 VAL Chi-restraints excluded: chain s residue 119 VAL Chi-restraints excluded: chain s residue 136 THR Chi-restraints excluded: chain s residue 138 SER Chi-restraints excluded: chain s residue 141 ARG Chi-restraints excluded: chain u residue 6 THR Chi-restraints excluded: chain u residue 23 LEU Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 77 ASP Chi-restraints excluded: chain u residue 128 LEU Chi-restraints excluded: chain u residue 136 THR Chi-restraints excluded: chain u residue 138 SER Chi-restraints excluded: chain u residue 141 ARG Chi-restraints excluded: chain w residue 6 THR Chi-restraints excluded: chain w residue 11 VAL Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 58 VAL Chi-restraints excluded: chain w residue 77 ASP Chi-restraints excluded: chain w residue 119 VAL Chi-restraints excluded: chain w residue 138 SER Chi-restraints excluded: chain w residue 141 ARG Chi-restraints excluded: chain y residue 6 THR Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain y residue 58 VAL Chi-restraints excluded: chain y residue 119 VAL Chi-restraints excluded: chain y residue 138 SER Chi-restraints excluded: chain AA residue 11 VAL Chi-restraints excluded: chain AA residue 57 GLN Chi-restraints excluded: chain AA residue 58 VAL Chi-restraints excluded: chain AA residue 77 ASP Chi-restraints excluded: chain AA residue 119 VAL Chi-restraints excluded: chain AA residue 138 SER Chi-restraints excluded: chain AC residue 11 VAL Chi-restraints excluded: chain AC residue 58 VAL Chi-restraints excluded: chain AC residue 126 ASN Chi-restraints excluded: chain AC residue 138 SER Chi-restraints excluded: chain AC residue 141 ARG Chi-restraints excluded: chain AE residue 11 VAL Chi-restraints excluded: chain AE residue 23 LEU Chi-restraints excluded: chain AE residue 50 GLU Chi-restraints excluded: chain AE residue 58 VAL Chi-restraints excluded: chain AE residue 119 VAL Chi-restraints excluded: chain AE residue 136 THR Chi-restraints excluded: chain AE residue 138 SER Chi-restraints excluded: chain AE residue 145 GLU Chi-restraints excluded: chain AG residue 6 THR Chi-restraints excluded: chain AG residue 11 VAL Chi-restraints excluded: chain AG residue 26 LEU Chi-restraints excluded: chain AG residue 50 GLU Chi-restraints excluded: chain AG residue 58 VAL Chi-restraints excluded: chain AG residue 119 VAL Chi-restraints excluded: chain AG residue 138 SER Chi-restraints excluded: chain AG residue 141 ARG Chi-restraints excluded: chain AI residue 58 VAL Chi-restraints excluded: chain AI residue 91 ASN Chi-restraints excluded: chain AI residue 138 SER Chi-restraints excluded: chain AI residue 141 ARG Chi-restraints excluded: chain AK residue 6 THR Chi-restraints excluded: chain AK residue 50 GLU Chi-restraints excluded: chain AK residue 58 VAL Chi-restraints excluded: chain AK residue 59 THR Chi-restraints excluded: chain AK residue 119 VAL Chi-restraints excluded: chain AK residue 132 LEU Chi-restraints excluded: chain AK residue 136 THR Chi-restraints excluded: chain AK residue 138 SER Chi-restraints excluded: chain AK residue 141 ARG Chi-restraints excluded: chain AM residue 8 SER Chi-restraints excluded: chain AM residue 11 VAL Chi-restraints excluded: chain AM residue 21 ILE Chi-restraints excluded: chain AM residue 50 GLU Chi-restraints excluded: chain AM residue 57 GLN Chi-restraints excluded: chain AM residue 58 VAL Chi-restraints excluded: chain AM residue 77 ASP Chi-restraints excluded: chain AM residue 136 THR Chi-restraints excluded: chain AM residue 138 SER Chi-restraints excluded: chain AO residue 6 THR Chi-restraints excluded: chain AO residue 11 VAL Chi-restraints excluded: chain AO residue 50 GLU Chi-restraints excluded: chain AO residue 58 VAL Chi-restraints excluded: chain AO residue 77 ASP Chi-restraints excluded: chain AO residue 136 THR Chi-restraints excluded: chain AO residue 138 SER Chi-restraints excluded: chain AQ residue 6 THR Chi-restraints excluded: chain AQ residue 33 ASN Chi-restraints excluded: chain AQ residue 50 GLU Chi-restraints excluded: chain AQ residue 77 ASP Chi-restraints excluded: chain AQ residue 119 VAL Chi-restraints excluded: chain AQ residue 136 THR Chi-restraints excluded: chain AQ residue 138 SER Chi-restraints excluded: chain AS residue 6 THR Chi-restraints excluded: chain AS residue 21 ILE Chi-restraints excluded: chain AS residue 50 GLU Chi-restraints excluded: chain AS residue 77 ASP Chi-restraints excluded: chain AS residue 119 VAL Chi-restraints excluded: chain AS residue 136 THR Chi-restraints excluded: chain AS residue 138 SER Chi-restraints excluded: chain AU residue 21 ILE Chi-restraints excluded: chain AU residue 33 ASN Chi-restraints excluded: chain AU residue 50 GLU Chi-restraints excluded: chain AU residue 58 VAL Chi-restraints excluded: chain AU residue 59 THR Chi-restraints excluded: chain AU residue 77 ASP Chi-restraints excluded: chain AU residue 79 LEU Chi-restraints excluded: chain AU residue 138 SER Chi-restraints excluded: chain AW residue 11 VAL Chi-restraints excluded: chain AW residue 50 GLU Chi-restraints excluded: chain AW residue 59 THR Chi-restraints excluded: chain AW residue 77 ASP Chi-restraints excluded: chain AW residue 119 VAL Chi-restraints excluded: chain AW residue 136 THR Chi-restraints excluded: chain AW residue 138 SER Chi-restraints excluded: chain AY residue 8 SER Chi-restraints excluded: chain AY residue 11 VAL Chi-restraints excluded: chain AY residue 26 LEU Chi-restraints excluded: chain AY residue 58 VAL Chi-restraints excluded: chain AY residue 136 THR Chi-restraints excluded: chain AY residue 145 GLU Chi-restraints excluded: chain A0 residue 50 GLU Chi-restraints excluded: chain A0 residue 58 VAL Chi-restraints excluded: chain A0 residue 77 ASP Chi-restraints excluded: chain A0 residue 132 LEU Chi-restraints excluded: chain A0 residue 136 THR Chi-restraints excluded: chain A0 residue 138 SER Chi-restraints excluded: chain A2 residue 8 SER Chi-restraints excluded: chain A2 residue 11 VAL Chi-restraints excluded: chain A2 residue 21 ILE Chi-restraints excluded: chain A2 residue 50 GLU Chi-restraints excluded: chain A2 residue 77 ASP Chi-restraints excluded: chain A2 residue 138 SER Chi-restraints excluded: chain A2 residue 141 ARG Chi-restraints excluded: chain A4 residue 6 THR Chi-restraints excluded: chain A4 residue 8 SER Chi-restraints excluded: chain A4 residue 11 VAL Chi-restraints excluded: chain A4 residue 58 VAL Chi-restraints excluded: chain A4 residue 75 VAL Chi-restraints excluded: chain A4 residue 77 ASP Chi-restraints excluded: chain A4 residue 136 THR Chi-restraints excluded: chain A4 residue 138 SER Chi-restraints excluded: chain A4 residue 141 ARG Chi-restraints excluded: chain A6 residue 6 THR Chi-restraints excluded: chain A6 residue 11 VAL Chi-restraints excluded: chain A6 residue 58 VAL Chi-restraints excluded: chain A6 residue 77 ASP Chi-restraints excluded: chain A6 residue 79 LEU Chi-restraints excluded: chain A6 residue 136 THR Chi-restraints excluded: chain A6 residue 138 SER Chi-restraints excluded: chain A8 residue 6 THR Chi-restraints excluded: chain A8 residue 11 VAL Chi-restraints excluded: chain A8 residue 23 LEU Chi-restraints excluded: chain A8 residue 58 VAL Chi-restraints excluded: chain A8 residue 136 THR Chi-restraints excluded: chain A8 residue 138 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 438 optimal weight: 6.9990 chunk 282 optimal weight: 5.9990 chunk 423 optimal weight: 10.0000 chunk 213 optimal weight: 9.9990 chunk 139 optimal weight: 0.7980 chunk 137 optimal weight: 7.9990 chunk 450 optimal weight: 0.9980 chunk 482 optimal weight: 2.9990 chunk 350 optimal weight: 1.9990 chunk 66 optimal weight: 0.1980 chunk 556 optimal weight: 10.0000 overall best weight: 1.3984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 39 GLN C 29 ASN C 45 GLN E 29 ASN I 91 ASN ** K 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 29 ASN O 38 GLN O 91 ASN S 91 ASN ** W 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 4 73 ASN 6 45 GLN 8 39 GLN 8 45 GLN 8 91 ASN ** g 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 91 ASN i 91 ASN m 91 ASN u 29 ASN u 73 ASN ** w 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** w 91 ASN y 45 GLN y 127 ASN AA 34 GLN AA 45 GLN AA 127 ASN AC 25 ASN AE 34 GLN AG 34 GLN AI 34 GLN AI 73 ASN AI 91 ASN AK 34 GLN ** AK 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AM 73 ASN ** AO 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 25 ASN AQ 34 GLN AS 25 ASN AU 34 GLN AY 73 ASN AY 126 ASN A0 126 ASN A2 91 ASN A2 127 ASN A4 73 ASN A6 34 GLN A8 25 ASN Total number of N/Q/H flips: 45 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6503 moved from start: 0.7514 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 63945 Z= 0.201 Angle : 0.658 15.422 88004 Z= 0.329 Chirality : 0.041 0.175 10437 Planarity : 0.004 0.035 10878 Dihedral : 12.208 88.176 10094 Min Nonbonded Distance : 2.061 Molprobity Statistics. All-atom Clashscore : 13.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.62 % Favored : 96.38 % Rotamer: Outliers : 5.96 % Allowed : 22.78 % Favored : 71.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.07 (0.09), residues: 7399 helix: -0.69 (0.08), residues: 4067 sheet: None (None), residues: 0 loop : -2.23 (0.10), residues: 3332 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRPAO 152 PHE 0.024 0.001 PHE 8 67 TYR 0.014 0.001 TYR Y 72 ARG 0.013 0.000 ARGAI 92 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1860 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 394 poor density : 1466 time to evaluate : 5.302 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 53 LYS cc_start: 0.8365 (mppt) cc_final: 0.8043 (mmtm) REVERT: A 127 ASN cc_start: 0.8092 (m-40) cc_final: 0.7807 (m110) REVERT: C 48 PHE cc_start: 0.7791 (m-80) cc_final: 0.7287 (m-10) REVERT: E 15 SER cc_start: 0.5836 (t) cc_final: 0.5525 (m) REVERT: E 89 THR cc_start: 0.7045 (m) cc_final: 0.6837 (p) REVERT: E 92 ARG cc_start: 0.6136 (OUTLIER) cc_final: 0.5751 (ttt90) REVERT: G 24 ILE cc_start: 0.7851 (mt) cc_final: 0.7489 (tp) REVERT: G 48 PHE cc_start: 0.7693 (m-80) cc_final: 0.7089 (m-10) REVERT: G 83 LEU cc_start: 0.8340 (tp) cc_final: 0.8097 (tt) REVERT: G 141 ARG cc_start: 0.6822 (OUTLIER) cc_final: 0.5888 (ttm170) REVERT: I 41 ARG cc_start: 0.7394 (mtm-85) cc_final: 0.7035 (mtm110) REVERT: I 48 PHE cc_start: 0.7913 (m-80) cc_final: 0.7607 (m-80) REVERT: I 68 LYS cc_start: 0.7460 (mtpp) cc_final: 0.7231 (mtpp) REVERT: I 127 ASN cc_start: 0.7789 (m-40) cc_final: 0.7411 (m-40) REVERT: K 15 SER cc_start: 0.5913 (t) cc_final: 0.5409 (m) REVERT: K 24 ILE cc_start: 0.7735 (OUTLIER) cc_final: 0.7452 (mm) REVERT: K 41 ARG cc_start: 0.7483 (mtm-85) cc_final: 0.6953 (mtm180) REVERT: K 127 ASN cc_start: 0.7757 (m-40) cc_final: 0.7312 (m110) REVERT: K 141 ARG cc_start: 0.6976 (OUTLIER) cc_final: 0.6089 (ttm170) REVERT: M 48 PHE cc_start: 0.7699 (m-80) cc_final: 0.7429 (m-80) REVERT: M 89 THR cc_start: 0.7164 (m) cc_final: 0.6896 (p) REVERT: M 127 ASN cc_start: 0.7785 (m-40) cc_final: 0.7227 (m110) REVERT: M 134 ARG cc_start: 0.7144 (mpt90) cc_final: 0.6828 (mmt180) REVERT: O 41 ARG cc_start: 0.7316 (mtm-85) cc_final: 0.6845 (mtm110) REVERT: O 48 PHE cc_start: 0.7761 (m-80) cc_final: 0.7491 (m-10) REVERT: O 127 ASN cc_start: 0.7741 (m-40) cc_final: 0.7180 (m110) REVERT: O 141 ARG cc_start: 0.6951 (OUTLIER) cc_final: 0.6141 (ttm170) REVERT: Q 48 PHE cc_start: 0.7758 (m-80) cc_final: 0.7183 (m-10) REVERT: Q 127 ASN cc_start: 0.7672 (m-40) cc_final: 0.7048 (m110) REVERT: S 26 LEU cc_start: 0.7722 (mp) cc_final: 0.7112 (tt) REVERT: S 39 GLN cc_start: 0.7621 (tt0) cc_final: 0.7088 (mm-40) REVERT: U 34 GLN cc_start: 0.5554 (mt0) cc_final: 0.5324 (mt0) REVERT: U 39 GLN cc_start: 0.7729 (tt0) cc_final: 0.7191 (mm-40) REVERT: U 127 ASN cc_start: 0.7601 (m-40) cc_final: 0.7323 (m110) REVERT: W 15 SER cc_start: 0.5762 (t) cc_final: 0.5359 (m) REVERT: W 39 GLN cc_start: 0.7320 (tt0) cc_final: 0.6666 (mm-40) REVERT: W 48 PHE cc_start: 0.7896 (m-80) cc_final: 0.7162 (m-10) REVERT: W 53 LYS cc_start: 0.8245 (mppt) cc_final: 0.8043 (mtpt) REVERT: W 127 ASN cc_start: 0.7700 (m-40) cc_final: 0.7377 (m110) REVERT: W 141 ARG cc_start: 0.7000 (OUTLIER) cc_final: 0.5952 (ttm170) REVERT: Y 15 SER cc_start: 0.6026 (t) cc_final: 0.5507 (m) REVERT: Y 39 GLN cc_start: 0.7646 (tt0) cc_final: 0.6854 (mm-40) REVERT: Y 127 ASN cc_start: 0.7881 (m-40) cc_final: 0.7554 (m110) REVERT: 0 15 SER cc_start: 0.6180 (t) cc_final: 0.5746 (m) REVERT: 0 19 ASP cc_start: 0.6097 (t70) cc_final: 0.5496 (p0) REVERT: 0 127 ASN cc_start: 0.7883 (m-40) cc_final: 0.7428 (m110) REVERT: 0 128 LEU cc_start: 0.8415 (tt) cc_final: 0.8112 (tt) REVERT: 2 15 SER cc_start: 0.5935 (t) cc_final: 0.5548 (m) REVERT: 2 19 ASP cc_start: 0.6333 (t0) cc_final: 0.5802 (p0) REVERT: 2 21 ILE cc_start: 0.6618 (OUTLIER) cc_final: 0.6238 (mm) REVERT: 2 127 ASN cc_start: 0.7698 (m-40) cc_final: 0.7259 (m110) REVERT: 2 141 ARG cc_start: 0.6460 (OUTLIER) cc_final: 0.6055 (ttm170) REVERT: 4 15 SER cc_start: 0.6045 (t) cc_final: 0.5598 (m) REVERT: 4 34 GLN cc_start: 0.5701 (mt0) cc_final: 0.5120 (mt0) REVERT: 4 48 PHE cc_start: 0.7736 (m-80) cc_final: 0.7393 (m-10) REVERT: 4 53 LYS cc_start: 0.8458 (mppt) cc_final: 0.8194 (mmtm) REVERT: 4 127 ASN cc_start: 0.7669 (m-40) cc_final: 0.7131 (m-40) REVERT: 4 141 ARG cc_start: 0.6720 (OUTLIER) cc_final: 0.5456 (ttt-90) REVERT: 6 15 SER cc_start: 0.6144 (t) cc_final: 0.5704 (m) REVERT: 6 19 ASP cc_start: 0.6156 (t0) cc_final: 0.5399 (p0) REVERT: 6 34 GLN cc_start: 0.5907 (mt0) cc_final: 0.5342 (mt0) REVERT: 6 48 PHE cc_start: 0.7979 (m-80) cc_final: 0.7267 (m-10) REVERT: 6 53 LYS cc_start: 0.8483 (mppt) cc_final: 0.8213 (mmtm) REVERT: 6 68 LYS cc_start: 0.7249 (mtpt) cc_final: 0.7013 (mttm) REVERT: 6 127 ASN cc_start: 0.7594 (m-40) cc_final: 0.6970 (m110) REVERT: 6 141 ARG cc_start: 0.6691 (OUTLIER) cc_final: 0.5490 (ttm170) REVERT: 8 6 THR cc_start: 0.5979 (OUTLIER) cc_final: 0.5688 (m) REVERT: 8 15 SER cc_start: 0.5756 (t) cc_final: 0.5471 (m) REVERT: 8 34 GLN cc_start: 0.5965 (mt0) cc_final: 0.5510 (mt0) REVERT: 8 53 LYS cc_start: 0.8462 (mppt) cc_final: 0.8176 (mmtm) REVERT: 8 141 ARG cc_start: 0.6466 (OUTLIER) cc_final: 0.5293 (ttm170) REVERT: a 15 SER cc_start: 0.6047 (t) cc_final: 0.5815 (m) REVERT: a 19 ASP cc_start: 0.6098 (t0) cc_final: 0.5155 (p0) REVERT: a 68 LYS cc_start: 0.7426 (mtpt) cc_final: 0.7177 (mttm) REVERT: a 127 ASN cc_start: 0.7829 (m-40) cc_final: 0.7610 (m-40) REVERT: c 15 SER cc_start: 0.6035 (t) cc_final: 0.5600 (m) REVERT: c 21 ILE cc_start: 0.6861 (OUTLIER) cc_final: 0.6431 (mm) REVERT: c 92 ARG cc_start: 0.5890 (OUTLIER) cc_final: 0.5503 (tpt170) REVERT: c 141 ARG cc_start: 0.6367 (OUTLIER) cc_final: 0.4773 (ttt-90) REVERT: c 145 GLU cc_start: 0.4477 (OUTLIER) cc_final: 0.3933 (mp0) REVERT: e 15 SER cc_start: 0.5914 (t) cc_final: 0.5684 (m) REVERT: e 53 LYS cc_start: 0.8253 (mppt) cc_final: 0.7982 (mmtm) REVERT: e 141 ARG cc_start: 0.6832 (OUTLIER) cc_final: 0.6114 (ttm170) REVERT: g 15 SER cc_start: 0.5906 (t) cc_final: 0.5672 (m) REVERT: g 19 ASP cc_start: 0.6462 (t0) cc_final: 0.5486 (p0) REVERT: g 127 ASN cc_start: 0.7783 (m-40) cc_final: 0.7327 (m110) REVERT: g 141 ARG cc_start: 0.6628 (OUTLIER) cc_final: 0.5335 (ttm170) REVERT: g 143 SER cc_start: 0.6154 (m) cc_final: 0.5928 (t) REVERT: g 145 GLU cc_start: 0.4664 (OUTLIER) cc_final: 0.4123 (mp0) REVERT: i 15 SER cc_start: 0.6063 (t) cc_final: 0.5816 (m) REVERT: i 53 LYS cc_start: 0.8329 (mppt) cc_final: 0.8121 (mmtm) REVERT: i 127 ASN cc_start: 0.8069 (m-40) cc_final: 0.7582 (m110) REVERT: i 143 SER cc_start: 0.6092 (m) cc_final: 0.5810 (t) REVERT: k 15 SER cc_start: 0.5829 (t) cc_final: 0.5627 (m) REVERT: k 19 ASP cc_start: 0.6232 (t0) cc_final: 0.5169 (p0) REVERT: k 21 ILE cc_start: 0.6588 (OUTLIER) cc_final: 0.5976 (mm) REVERT: k 127 ASN cc_start: 0.7921 (m-40) cc_final: 0.7353 (m110) REVERT: k 143 SER cc_start: 0.6292 (m) cc_final: 0.6040 (t) REVERT: k 145 GLU cc_start: 0.4628 (OUTLIER) cc_final: 0.3671 (mp0) REVERT: m 15 SER cc_start: 0.5823 (t) cc_final: 0.5555 (m) REVERT: m 21 ILE cc_start: 0.6857 (OUTLIER) cc_final: 0.6494 (mm) REVERT: m 53 LYS cc_start: 0.8343 (mppt) cc_final: 0.8016 (mmtm) REVERT: m 108 LEU cc_start: 0.5305 (mt) cc_final: 0.5102 (mt) REVERT: o 19 ASP cc_start: 0.6558 (t0) cc_final: 0.5568 (p0) REVERT: o 48 PHE cc_start: 0.7895 (m-80) cc_final: 0.7584 (m-80) REVERT: o 50 GLU cc_start: 0.7577 (OUTLIER) cc_final: 0.6890 (mp0) REVERT: o 127 ASN cc_start: 0.8092 (m-40) cc_final: 0.7783 (m110) REVERT: o 141 ARG cc_start: 0.6281 (OUTLIER) cc_final: 0.4903 (ttm170) REVERT: q 53 LYS cc_start: 0.8137 (mppt) cc_final: 0.7916 (mmtm) REVERT: q 127 ASN cc_start: 0.7880 (m-40) cc_final: 0.7557 (m110) REVERT: q 143 SER cc_start: 0.6118 (m) cc_final: 0.5789 (t) REVERT: s 127 ASN cc_start: 0.7938 (m-40) cc_final: 0.7580 (m110) REVERT: s 141 ARG cc_start: 0.6378 (OUTLIER) cc_final: 0.5662 (ttm170) REVERT: s 143 SER cc_start: 0.5914 (m) cc_final: 0.5588 (t) REVERT: u 48 PHE cc_start: 0.7841 (m-80) cc_final: 0.7310 (m-10) REVERT: u 127 ASN cc_start: 0.8041 (m-40) cc_final: 0.7474 (m110) REVERT: u 141 ARG cc_start: 0.6194 (OUTLIER) cc_final: 0.5299 (ttt-90) REVERT: u 143 SER cc_start: 0.6001 (m) cc_final: 0.5705 (t) REVERT: w 34 GLN cc_start: 0.5737 (mt0) cc_final: 0.5161 (mt0) REVERT: w 91 ASN cc_start: 0.7153 (OUTLIER) cc_final: 0.6943 (p0) REVERT: w 127 ASN cc_start: 0.8172 (m-40) cc_final: 0.7788 (m110) REVERT: w 141 ARG cc_start: 0.6357 (OUTLIER) cc_final: 0.5167 (ttt-90) REVERT: y 48 PHE cc_start: 0.7820 (m-80) cc_final: 0.7205 (m-10) REVERT: AA 15 SER cc_start: 0.6039 (t) cc_final: 0.5775 (m) REVERT: AA 19 ASP cc_start: 0.6107 (t0) cc_final: 0.5361 (p0) REVERT: AA 48 PHE cc_start: 0.7789 (m-80) cc_final: 0.7515 (m-10) REVERT: AC 15 SER cc_start: 0.5924 (t) cc_final: 0.5550 (m) REVERT: AC 126 ASN cc_start: 0.7266 (OUTLIER) cc_final: 0.6909 (t0) REVERT: AC 141 ARG cc_start: 0.6356 (OUTLIER) cc_final: 0.5618 (ttt-90) REVERT: AE 26 LEU cc_start: 0.7782 (mt) cc_final: 0.7564 (mp) REVERT: AE 50 GLU cc_start: 0.7505 (OUTLIER) cc_final: 0.6675 (mp0) REVERT: AE 127 ASN cc_start: 0.7907 (m-40) cc_final: 0.7624 (m110) REVERT: AE 145 GLU cc_start: 0.5328 (OUTLIER) cc_final: 0.4029 (mp0) REVERT: AG 26 LEU cc_start: 0.8085 (OUTLIER) cc_final: 0.7559 (tt) REVERT: AG 38 GLN cc_start: 0.5956 (tp40) cc_final: 0.5434 (pm20) REVERT: AG 39 GLN cc_start: 0.7909 (tt0) cc_final: 0.7257 (pt0) REVERT: AG 50 GLU cc_start: 0.7543 (OUTLIER) cc_final: 0.6731 (mp0) REVERT: AG 127 ASN cc_start: 0.7916 (m-40) cc_final: 0.7494 (m110) REVERT: AG 141 ARG cc_start: 0.6231 (OUTLIER) cc_final: 0.4752 (ttt-90) REVERT: AI 15 SER cc_start: 0.6151 (t) cc_final: 0.5816 (m) REVERT: AI 53 LYS cc_start: 0.8243 (mppt) cc_final: 0.7996 (mmtm) REVERT: AI 126 ASN cc_start: 0.7671 (OUTLIER) cc_final: 0.7273 (m-40) REVERT: AI 127 ASN cc_start: 0.8023 (m-40) cc_final: 0.7688 (m110) REVERT: AK 15 SER cc_start: 0.5998 (t) cc_final: 0.5553 (m) REVERT: AK 50 GLU cc_start: 0.7586 (OUTLIER) cc_final: 0.6848 (mp0) REVERT: AK 53 LYS cc_start: 0.8164 (mppt) cc_final: 0.7893 (mmtm) REVERT: AK 141 ARG cc_start: 0.6576 (OUTLIER) cc_final: 0.6100 (ttm170) REVERT: AM 15 SER cc_start: 0.6085 (t) cc_final: 0.5755 (m) REVERT: AM 21 ILE cc_start: 0.6614 (OUTLIER) cc_final: 0.6410 (mm) REVERT: AM 50 GLU cc_start: 0.7307 (OUTLIER) cc_final: 0.6567 (mp0) REVERT: AM 127 ASN cc_start: 0.8143 (m-40) cc_final: 0.7760 (m110) REVERT: AM 134 ARG cc_start: 0.6487 (mpt90) cc_final: 0.6286 (mpt180) REVERT: AO 15 SER cc_start: 0.5913 (t) cc_final: 0.5585 (m) REVERT: AO 50 GLU cc_start: 0.7384 (OUTLIER) cc_final: 0.6582 (mp0) REVERT: AO 127 ASN cc_start: 0.7709 (m-40) cc_final: 0.7376 (t0) REVERT: AO 141 ARG cc_start: 0.6506 (OUTLIER) cc_final: 0.5241 (ttt-90) REVERT: AQ 15 SER cc_start: 0.6147 (t) cc_final: 0.5733 (m) REVERT: AQ 127 ASN cc_start: 0.7823 (m-40) cc_final: 0.7516 (t0) REVERT: AQ 128 LEU cc_start: 0.8418 (tp) cc_final: 0.8171 (tp) REVERT: AS 15 SER cc_start: 0.6075 (t) cc_final: 0.5538 (m) REVERT: AS 21 ILE cc_start: 0.6906 (OUTLIER) cc_final: 0.6663 (mm) REVERT: AU 15 SER cc_start: 0.5983 (t) cc_final: 0.5691 (m) REVERT: AU 26 LEU cc_start: 0.7360 (mp) cc_final: 0.6930 (tp) REVERT: AU 50 GLU cc_start: 0.7377 (OUTLIER) cc_final: 0.6607 (mp0) REVERT: AU 73 ASN cc_start: 0.7948 (m-40) cc_final: 0.7503 (t0) REVERT: AU 90 ARG cc_start: 0.5670 (mtp180) cc_final: 0.4196 (ttt180) REVERT: AU 128 LEU cc_start: 0.8381 (tp) cc_final: 0.7919 (tp) REVERT: AU 134 ARG cc_start: 0.6982 (mtp85) cc_final: 0.6626 (mtt90) REVERT: AW 50 GLU cc_start: 0.7375 (OUTLIER) cc_final: 0.6614 (mp0) REVERT: AY 15 SER cc_start: 0.5828 (t) cc_final: 0.5605 (m) REVERT: AY 26 LEU cc_start: 0.7180 (OUTLIER) cc_final: 0.6753 (tp) REVERT: AY 39 GLN cc_start: 0.7846 (tt0) cc_final: 0.7538 (pt0) REVERT: AY 90 ARG cc_start: 0.6363 (mtp-110) cc_final: 0.5298 (mtp180) REVERT: AY 127 ASN cc_start: 0.7875 (m-40) cc_final: 0.7557 (t0) REVERT: AY 141 ARG cc_start: 0.6657 (OUTLIER) cc_final: 0.4553 (ttt-90) REVERT: AY 145 GLU cc_start: 0.5676 (OUTLIER) cc_final: 0.4583 (mp0) REVERT: A0 26 LEU cc_start: 0.7532 (mp) cc_final: 0.7235 (tp) REVERT: A0 50 GLU cc_start: 0.7433 (OUTLIER) cc_final: 0.6765 (mp0) REVERT: A0 90 ARG cc_start: 0.5649 (ttm-80) cc_final: 0.4291 (ttt180) REVERT: A0 134 ARG cc_start: 0.6868 (mtt90) cc_final: 0.6632 (mpt90) REVERT: A0 141 ARG cc_start: 0.6338 (OUTLIER) cc_final: 0.5787 (ttm-80) REVERT: A2 50 GLU cc_start: 0.7296 (OUTLIER) cc_final: 0.6715 (mp0) REVERT: A2 134 ARG cc_start: 0.6983 (mtt90) cc_final: 0.6696 (mpt90) REVERT: A2 141 ARG cc_start: 0.6751 (OUTLIER) cc_final: 0.5741 (ttt-90) REVERT: A4 26 LEU cc_start: 0.7709 (mt) cc_final: 0.7372 (tt) REVERT: A4 75 VAL cc_start: 0.8000 (OUTLIER) cc_final: 0.7688 (p) REVERT: A4 141 ARG cc_start: 0.6493 (OUTLIER) cc_final: 0.5220 (ttt-90) REVERT: A6 48 PHE cc_start: 0.7891 (OUTLIER) cc_final: 0.7548 (t80) REVERT: A6 73 ASN cc_start: 0.7534 (m-40) cc_final: 0.6978 (t0) REVERT: A8 50 GLU cc_start: 0.7326 (tp30) cc_final: 0.7113 (tp30) REVERT: A8 139 TYR cc_start: 0.6527 (m-80) cc_final: 0.6151 (m-80) outliers start: 394 outliers final: 276 residues processed: 1737 average time/residue: 0.6287 time to fit residues: 1832.8469 Evaluate side-chains 1710 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 331 poor density : 1379 time to evaluate : 5.447 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 11 VAL Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 138 SER Chi-restraints excluded: chain A residue 141 ARG Chi-restraints excluded: chain C residue 6 THR Chi-restraints excluded: chain C residue 13 LEU Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 141 ARG Chi-restraints excluded: chain E residue 6 THR Chi-restraints excluded: chain E residue 92 ARG Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 136 THR Chi-restraints excluded: chain G residue 13 LEU Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 93 ILE Chi-restraints excluded: chain G residue 132 LEU Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 141 ARG Chi-restraints excluded: chain I residue 4 ILE Chi-restraints excluded: chain I residue 6 THR Chi-restraints excluded: chain I residue 50 GLU Chi-restraints excluded: chain I residue 89 THR Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain K residue 6 THR Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 24 ILE Chi-restraints excluded: chain K residue 31 LEU Chi-restraints excluded: chain K residue 93 ILE Chi-restraints excluded: chain K residue 128 LEU Chi-restraints excluded: chain K residue 132 LEU Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 138 SER Chi-restraints excluded: chain K residue 141 ARG Chi-restraints excluded: chain M residue 6 THR Chi-restraints excluded: chain M residue 23 LEU Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 77 ASP Chi-restraints excluded: chain M residue 119 VAL Chi-restraints excluded: chain M residue 136 THR Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 141 ARG Chi-restraints excluded: chain O residue 6 THR Chi-restraints excluded: chain O residue 11 VAL Chi-restraints excluded: chain O residue 13 LEU Chi-restraints excluded: chain O residue 23 LEU Chi-restraints excluded: chain O residue 24 ILE Chi-restraints excluded: chain O residue 77 ASP Chi-restraints excluded: chain O residue 89 THR Chi-restraints excluded: chain O residue 119 VAL Chi-restraints excluded: chain O residue 141 ARG Chi-restraints excluded: chain Q residue 6 THR Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain Q residue 24 ILE Chi-restraints excluded: chain Q residue 33 ASN Chi-restraints excluded: chain Q residue 136 THR Chi-restraints excluded: chain Q residue 138 SER Chi-restraints excluded: chain Q residue 141 ARG Chi-restraints excluded: chain S residue 6 THR Chi-restraints excluded: chain S residue 11 VAL Chi-restraints excluded: chain S residue 13 LEU Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 138 SER Chi-restraints excluded: chain S residue 141 ARG Chi-restraints excluded: chain U residue 6 THR Chi-restraints excluded: chain U residue 11 VAL Chi-restraints excluded: chain U residue 31 LEU Chi-restraints excluded: chain U residue 58 VAL Chi-restraints excluded: chain U residue 89 THR Chi-restraints excluded: chain U residue 138 SER Chi-restraints excluded: chain U residue 141 ARG Chi-restraints excluded: chain W residue 6 THR Chi-restraints excluded: chain W residue 11 VAL Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 89 THR Chi-restraints excluded: chain W residue 125 ILE Chi-restraints excluded: chain W residue 132 LEU Chi-restraints excluded: chain W residue 138 SER Chi-restraints excluded: chain W residue 141 ARG Chi-restraints excluded: chain Y residue 6 THR Chi-restraints excluded: chain Y residue 11 VAL Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 119 VAL Chi-restraints excluded: chain Y residue 132 LEU Chi-restraints excluded: chain 0 residue 6 THR Chi-restraints excluded: chain 0 residue 31 LEU Chi-restraints excluded: chain 0 residue 89 THR Chi-restraints excluded: chain 0 residue 132 LEU Chi-restraints excluded: chain 0 residue 136 THR Chi-restraints excluded: chain 0 residue 138 SER Chi-restraints excluded: chain 0 residue 141 ARG Chi-restraints excluded: chain 2 residue 11 VAL Chi-restraints excluded: chain 2 residue 21 ILE Chi-restraints excluded: chain 2 residue 58 VAL Chi-restraints excluded: chain 2 residue 138 SER Chi-restraints excluded: chain 2 residue 141 ARG Chi-restraints excluded: chain 4 residue 6 THR Chi-restraints excluded: chain 4 residue 31 LEU Chi-restraints excluded: chain 4 residue 77 ASP Chi-restraints excluded: chain 4 residue 132 LEU Chi-restraints excluded: chain 4 residue 136 THR Chi-restraints excluded: chain 4 residue 138 SER Chi-restraints excluded: chain 4 residue 141 ARG Chi-restraints excluded: chain 6 residue 6 THR Chi-restraints excluded: chain 6 residue 11 VAL Chi-restraints excluded: chain 6 residue 31 LEU Chi-restraints excluded: chain 6 residue 119 VAL Chi-restraints excluded: chain 6 residue 136 THR Chi-restraints excluded: chain 6 residue 141 ARG Chi-restraints excluded: chain 8 residue 6 THR Chi-restraints excluded: chain 8 residue 11 VAL Chi-restraints excluded: chain 8 residue 23 LEU Chi-restraints excluded: chain 8 residue 91 ASN Chi-restraints excluded: chain 8 residue 128 LEU Chi-restraints excluded: chain 8 residue 138 SER Chi-restraints excluded: chain 8 residue 141 ARG Chi-restraints excluded: chain a residue 6 THR Chi-restraints excluded: chain a residue 11 VAL Chi-restraints excluded: chain a residue 13 LEU Chi-restraints excluded: chain a residue 23 LEU Chi-restraints excluded: chain a residue 31 LEU Chi-restraints excluded: chain a residue 58 VAL Chi-restraints excluded: chain a residue 119 VAL Chi-restraints excluded: chain a residue 132 LEU Chi-restraints excluded: chain a residue 138 SER Chi-restraints excluded: chain c residue 6 THR Chi-restraints excluded: chain c residue 8 SER Chi-restraints excluded: chain c residue 11 VAL Chi-restraints excluded: chain c residue 21 ILE Chi-restraints excluded: chain c residue 58 VAL Chi-restraints excluded: chain c residue 92 ARG Chi-restraints excluded: chain c residue 119 VAL Chi-restraints excluded: chain c residue 132 LEU Chi-restraints excluded: chain c residue 138 SER Chi-restraints excluded: chain c residue 141 ARG Chi-restraints excluded: chain c residue 145 GLU Chi-restraints excluded: chain e residue 6 THR Chi-restraints excluded: chain e residue 11 VAL Chi-restraints excluded: chain e residue 119 VAL Chi-restraints excluded: chain e residue 136 THR Chi-restraints excluded: chain e residue 138 SER Chi-restraints excluded: chain e residue 141 ARG Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 23 LEU Chi-restraints excluded: chain g residue 58 VAL Chi-restraints excluded: chain g residue 91 ASN Chi-restraints excluded: chain g residue 125 ILE Chi-restraints excluded: chain g residue 138 SER Chi-restraints excluded: chain g residue 141 ARG Chi-restraints excluded: chain g residue 145 GLU Chi-restraints excluded: chain i residue 6 THR Chi-restraints excluded: chain i residue 11 VAL Chi-restraints excluded: chain i residue 23 LEU Chi-restraints excluded: chain i residue 26 LEU Chi-restraints excluded: chain i residue 31 LEU Chi-restraints excluded: chain i residue 58 VAL Chi-restraints excluded: chain i residue 138 SER Chi-restraints excluded: chain i residue 141 ARG Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 11 VAL Chi-restraints excluded: chain k residue 21 ILE Chi-restraints excluded: chain k residue 58 VAL Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 132 LEU Chi-restraints excluded: chain k residue 138 SER Chi-restraints excluded: chain k residue 141 ARG Chi-restraints excluded: chain k residue 145 GLU Chi-restraints excluded: chain m residue 6 THR Chi-restraints excluded: chain m residue 11 VAL Chi-restraints excluded: chain m residue 21 ILE Chi-restraints excluded: chain m residue 58 VAL Chi-restraints excluded: chain m residue 91 ASN Chi-restraints excluded: chain m residue 119 VAL Chi-restraints excluded: chain m residue 138 SER Chi-restraints excluded: chain o residue 6 THR Chi-restraints excluded: chain o residue 11 VAL Chi-restraints excluded: chain o residue 13 LEU Chi-restraints excluded: chain o residue 33 ASN Chi-restraints excluded: chain o residue 50 GLU Chi-restraints excluded: chain o residue 58 VAL Chi-restraints excluded: chain o residue 119 VAL Chi-restraints excluded: chain o residue 132 LEU Chi-restraints excluded: chain o residue 138 SER Chi-restraints excluded: chain o residue 141 ARG Chi-restraints excluded: chain q residue 6 THR Chi-restraints excluded: chain q residue 11 VAL Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain q residue 77 ASP Chi-restraints excluded: chain q residue 132 LEU Chi-restraints excluded: chain q residue 138 SER Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 33 ASN Chi-restraints excluded: chain s residue 58 VAL Chi-restraints excluded: chain s residue 136 THR Chi-restraints excluded: chain s residue 138 SER Chi-restraints excluded: chain s residue 141 ARG Chi-restraints excluded: chain u residue 6 THR Chi-restraints excluded: chain u residue 23 LEU Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 128 LEU Chi-restraints excluded: chain u residue 136 THR Chi-restraints excluded: chain u residue 138 SER Chi-restraints excluded: chain u residue 141 ARG Chi-restraints excluded: chain w residue 6 THR Chi-restraints excluded: chain w residue 11 VAL Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 77 ASP Chi-restraints excluded: chain w residue 91 ASN Chi-restraints excluded: chain w residue 138 SER Chi-restraints excluded: chain w residue 141 ARG Chi-restraints excluded: chain y residue 6 THR Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain y residue 58 VAL Chi-restraints excluded: chain y residue 138 SER Chi-restraints excluded: chain AA residue 11 VAL Chi-restraints excluded: chain AA residue 58 VAL Chi-restraints excluded: chain AA residue 77 ASP Chi-restraints excluded: chain AA residue 138 SER Chi-restraints excluded: chain AC residue 6 THR Chi-restraints excluded: chain AC residue 11 VAL Chi-restraints excluded: chain AC residue 58 VAL Chi-restraints excluded: chain AC residue 126 ASN Chi-restraints excluded: chain AC residue 138 SER Chi-restraints excluded: chain AC residue 141 ARG Chi-restraints excluded: chain AE residue 6 THR Chi-restraints excluded: chain AE residue 11 VAL Chi-restraints excluded: chain AE residue 23 LEU Chi-restraints excluded: chain AE residue 50 GLU Chi-restraints excluded: chain AE residue 136 THR Chi-restraints excluded: chain AE residue 138 SER Chi-restraints excluded: chain AE residue 141 ARG Chi-restraints excluded: chain AE residue 145 GLU Chi-restraints excluded: chain AG residue 6 THR Chi-restraints excluded: chain AG residue 11 VAL Chi-restraints excluded: chain AG residue 26 LEU Chi-restraints excluded: chain AG residue 50 GLU Chi-restraints excluded: chain AG residue 119 VAL Chi-restraints excluded: chain AG residue 138 SER Chi-restraints excluded: chain AG residue 141 ARG Chi-restraints excluded: chain AI residue 6 THR Chi-restraints excluded: chain AI residue 126 ASN Chi-restraints excluded: chain AI residue 138 SER Chi-restraints excluded: chain AI residue 141 ARG Chi-restraints excluded: chain AK residue 6 THR Chi-restraints excluded: chain AK residue 50 GLU Chi-restraints excluded: chain AK residue 58 VAL Chi-restraints excluded: chain AK residue 119 VAL Chi-restraints excluded: chain AK residue 132 LEU Chi-restraints excluded: chain AK residue 136 THR Chi-restraints excluded: chain AK residue 138 SER Chi-restraints excluded: chain AK residue 141 ARG Chi-restraints excluded: chain AM residue 6 THR Chi-restraints excluded: chain AM residue 8 SER Chi-restraints excluded: chain AM residue 21 ILE Chi-restraints excluded: chain AM residue 50 GLU Chi-restraints excluded: chain AM residue 58 VAL Chi-restraints excluded: chain AM residue 59 THR Chi-restraints excluded: chain AM residue 77 ASP Chi-restraints excluded: chain AM residue 136 THR Chi-restraints excluded: chain AM residue 138 SER Chi-restraints excluded: chain AO residue 11 VAL Chi-restraints excluded: chain AO residue 50 GLU Chi-restraints excluded: chain AO residue 76 LEU Chi-restraints excluded: chain AO residue 77 ASP Chi-restraints excluded: chain AO residue 136 THR Chi-restraints excluded: chain AO residue 138 SER Chi-restraints excluded: chain AO residue 141 ARG Chi-restraints excluded: chain AQ residue 11 VAL Chi-restraints excluded: chain AQ residue 33 ASN Chi-restraints excluded: chain AQ residue 77 ASP Chi-restraints excluded: chain AQ residue 136 THR Chi-restraints excluded: chain AQ residue 138 SER Chi-restraints excluded: chain AS residue 11 VAL Chi-restraints excluded: chain AS residue 21 ILE Chi-restraints excluded: chain AS residue 76 LEU Chi-restraints excluded: chain AS residue 77 ASP Chi-restraints excluded: chain AS residue 136 THR Chi-restraints excluded: chain AS residue 138 SER Chi-restraints excluded: chain AU residue 33 ASN Chi-restraints excluded: chain AU residue 50 GLU Chi-restraints excluded: chain AU residue 58 VAL Chi-restraints excluded: chain AU residue 59 THR Chi-restraints excluded: chain AU residue 77 ASP Chi-restraints excluded: chain AU residue 79 LEU Chi-restraints excluded: chain AU residue 138 SER Chi-restraints excluded: chain AW residue 8 SER Chi-restraints excluded: chain AW residue 11 VAL Chi-restraints excluded: chain AW residue 50 GLU Chi-restraints excluded: chain AW residue 59 THR Chi-restraints excluded: chain AW residue 77 ASP Chi-restraints excluded: chain AW residue 136 THR Chi-restraints excluded: chain AY residue 8 SER Chi-restraints excluded: chain AY residue 23 LEU Chi-restraints excluded: chain AY residue 26 LEU Chi-restraints excluded: chain AY residue 136 THR Chi-restraints excluded: chain AY residue 138 SER Chi-restraints excluded: chain AY residue 141 ARG Chi-restraints excluded: chain AY residue 145 GLU Chi-restraints excluded: chain A0 residue 50 GLU Chi-restraints excluded: chain A0 residue 58 VAL Chi-restraints excluded: chain A0 residue 77 ASP Chi-restraints excluded: chain A0 residue 132 LEU Chi-restraints excluded: chain A0 residue 136 THR Chi-restraints excluded: chain A0 residue 138 SER Chi-restraints excluded: chain A0 residue 141 ARG Chi-restraints excluded: chain A2 residue 8 SER Chi-restraints excluded: chain A2 residue 50 GLU Chi-restraints excluded: chain A2 residue 138 SER Chi-restraints excluded: chain A2 residue 141 ARG Chi-restraints excluded: chain A4 residue 6 THR Chi-restraints excluded: chain A4 residue 8 SER Chi-restraints excluded: chain A4 residue 11 VAL Chi-restraints excluded: chain A4 residue 75 VAL Chi-restraints excluded: chain A4 residue 77 ASP Chi-restraints excluded: chain A4 residue 136 THR Chi-restraints excluded: chain A4 residue 138 SER Chi-restraints excluded: chain A4 residue 141 ARG Chi-restraints excluded: chain A6 residue 6 THR Chi-restraints excluded: chain A6 residue 11 VAL Chi-restraints excluded: chain A6 residue 13 LEU Chi-restraints excluded: chain A6 residue 48 PHE Chi-restraints excluded: chain A6 residue 58 VAL Chi-restraints excluded: chain A6 residue 79 LEU Chi-restraints excluded: chain A6 residue 136 THR Chi-restraints excluded: chain A6 residue 138 SER Chi-restraints excluded: chain A8 residue 11 VAL Chi-restraints excluded: chain A8 residue 23 LEU Chi-restraints excluded: chain A8 residue 58 VAL Chi-restraints excluded: chain A8 residue 136 THR Chi-restraints excluded: chain A8 residue 138 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 644 optimal weight: 10.0000 chunk 678 optimal weight: 5.9990 chunk 619 optimal weight: 1.9990 chunk 660 optimal weight: 0.8980 chunk 397 optimal weight: 2.9990 chunk 287 optimal weight: 5.9990 chunk 518 optimal weight: 6.9990 chunk 202 optimal weight: 0.7980 chunk 596 optimal weight: 9.9990 chunk 624 optimal weight: 0.0970 chunk 657 optimal weight: 2.9990 overall best weight: 1.3582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 39 GLN C 29 ASN C 127 ASN E 29 ASN G 29 ASN ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 91 ASN K 29 ASN ** K 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 29 ASN O 91 ASN S 91 ASN U 29 ASN W 29 ASN Y 45 GLN 6 45 GLN 8 45 GLN c 127 ASN ** g 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 91 ASN o 29 ASN u 73 ASN w 91 ASN y 45 GLN AA 29 ASN AA 45 GLN AE 34 GLN AG 34 GLN AI 34 GLN AI 73 ASN AK 25 ASN AK 34 GLN AK 73 ASN AM 73 ASN ** AO 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AQ 34 GLN AQ 45 GLN AY 73 ASN A2 127 ASN A4 57 GLN Total number of N/Q/H flips: 36 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6496 moved from start: 0.7653 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.056 63945 Z= 0.201 Angle : 0.665 16.272 88004 Z= 0.330 Chirality : 0.041 0.195 10437 Planarity : 0.004 0.039 10878 Dihedral : 12.115 86.244 10094 Min Nonbonded Distance : 2.077 Molprobity Statistics. All-atom Clashscore : 13.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.32 % Favored : 95.68 % Rotamer: Outliers : 5.76 % Allowed : 23.22 % Favored : 71.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.02 (0.09), residues: 7399 helix: -0.60 (0.08), residues: 4067 sheet: None (None), residues: 0 loop : -2.28 (0.10), residues: 3332 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRPAA 52 PHE 0.019 0.001 PHEAM 67 TYR 0.015 0.001 TYRA0 70 ARG 0.009 0.001 ARG g 92 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1813 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 381 poor density : 1432 time to evaluate : 5.469 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 53 LYS cc_start: 0.8261 (mppt) cc_final: 0.8034 (mmtm) REVERT: A 127 ASN cc_start: 0.8127 (m-40) cc_final: 0.7795 (m110) REVERT: C 48 PHE cc_start: 0.7820 (m-80) cc_final: 0.7268 (m-10) REVERT: C 73 ASN cc_start: 0.7292 (m-40) cc_final: 0.6971 (t0) REVERT: C 127 ASN cc_start: 0.7737 (m110) cc_final: 0.7536 (m110) REVERT: E 15 SER cc_start: 0.5787 (t) cc_final: 0.5469 (m) REVERT: E 89 THR cc_start: 0.7056 (m) cc_final: 0.6826 (p) REVERT: E 92 ARG cc_start: 0.6120 (OUTLIER) cc_final: 0.5767 (ttt90) REVERT: G 24 ILE cc_start: 0.7838 (mt) cc_final: 0.7493 (tp) REVERT: G 48 PHE cc_start: 0.7701 (m-80) cc_final: 0.7039 (m-10) REVERT: G 83 LEU cc_start: 0.8363 (tp) cc_final: 0.8138 (tt) REVERT: G 141 ARG cc_start: 0.6807 (OUTLIER) cc_final: 0.5804 (ttm170) REVERT: I 41 ARG cc_start: 0.7368 (mtm-85) cc_final: 0.7018 (mtm110) REVERT: I 48 PHE cc_start: 0.7941 (m-80) cc_final: 0.7602 (m-10) REVERT: I 68 LYS cc_start: 0.7460 (mtpp) cc_final: 0.7237 (mttm) REVERT: I 127 ASN cc_start: 0.7812 (m-40) cc_final: 0.7445 (m-40) REVERT: K 24 ILE cc_start: 0.7733 (OUTLIER) cc_final: 0.7452 (mm) REVERT: K 41 ARG cc_start: 0.7563 (mtm-85) cc_final: 0.6888 (mtm180) REVERT: K 53 LYS cc_start: 0.8079 (mppt) cc_final: 0.7515 (mppt) REVERT: K 127 ASN cc_start: 0.7747 (m-40) cc_final: 0.7298 (m110) REVERT: K 141 ARG cc_start: 0.6994 (OUTLIER) cc_final: 0.6116 (ttm170) REVERT: M 34 GLN cc_start: 0.5658 (mt0) cc_final: 0.5198 (tt0) REVERT: M 48 PHE cc_start: 0.7693 (m-80) cc_final: 0.7409 (m-80) REVERT: M 89 THR cc_start: 0.7185 (m) cc_final: 0.6954 (p) REVERT: M 127 ASN cc_start: 0.7814 (m-40) cc_final: 0.7282 (m110) REVERT: O 48 PHE cc_start: 0.7726 (m-80) cc_final: 0.7448 (m-10) REVERT: O 127 ASN cc_start: 0.7729 (m-40) cc_final: 0.7173 (m110) REVERT: O 141 ARG cc_start: 0.6956 (OUTLIER) cc_final: 0.6126 (ttm170) REVERT: Q 48 PHE cc_start: 0.7751 (m-80) cc_final: 0.7145 (m-10) REVERT: Q 127 ASN cc_start: 0.7672 (m-40) cc_final: 0.7044 (m110) REVERT: S 26 LEU cc_start: 0.7753 (mp) cc_final: 0.7167 (tt) REVERT: S 39 GLN cc_start: 0.7605 (tt0) cc_final: 0.7065 (mm-40) REVERT: S 127 ASN cc_start: 0.7687 (m-40) cc_final: 0.7039 (m-40) REVERT: U 34 GLN cc_start: 0.5523 (mt0) cc_final: 0.5283 (mt0) REVERT: U 39 GLN cc_start: 0.7739 (tt0) cc_final: 0.7247 (mm-40) REVERT: U 127 ASN cc_start: 0.7636 (m-40) cc_final: 0.7169 (m110) REVERT: W 15 SER cc_start: 0.5766 (t) cc_final: 0.5379 (m) REVERT: W 21 ILE cc_start: 0.6649 (OUTLIER) cc_final: 0.6227 (mm) REVERT: W 39 GLN cc_start: 0.7316 (tt0) cc_final: 0.6712 (mm-40) REVERT: W 127 ASN cc_start: 0.7727 (m-40) cc_final: 0.7404 (m110) REVERT: W 141 ARG cc_start: 0.6971 (OUTLIER) cc_final: 0.5916 (ttm170) REVERT: Y 15 SER cc_start: 0.6071 (t) cc_final: 0.5525 (m) REVERT: Y 39 GLN cc_start: 0.7668 (tt0) cc_final: 0.6829 (mm-40) REVERT: Y 127 ASN cc_start: 0.7878 (m-40) cc_final: 0.7548 (m110) REVERT: Y 141 ARG cc_start: 0.6751 (OUTLIER) cc_final: 0.6071 (ttm170) REVERT: 0 15 SER cc_start: 0.6281 (t) cc_final: 0.5795 (m) REVERT: 0 19 ASP cc_start: 0.6085 (t70) cc_final: 0.5444 (p0) REVERT: 0 21 ILE cc_start: 0.6502 (OUTLIER) cc_final: 0.5960 (mm) REVERT: 0 39 GLN cc_start: 0.7666 (tt0) cc_final: 0.7153 (mm-40) REVERT: 0 48 PHE cc_start: 0.7817 (m-80) cc_final: 0.7102 (m-10) REVERT: 0 127 ASN cc_start: 0.7851 (m-40) cc_final: 0.7408 (m110) REVERT: 0 128 LEU cc_start: 0.8414 (tt) cc_final: 0.8096 (tt) REVERT: 2 15 SER cc_start: 0.5953 (t) cc_final: 0.5521 (m) REVERT: 2 19 ASP cc_start: 0.6383 (t0) cc_final: 0.5807 (p0) REVERT: 2 21 ILE cc_start: 0.6480 (OUTLIER) cc_final: 0.6177 (mm) REVERT: 2 127 ASN cc_start: 0.7708 (m-40) cc_final: 0.7265 (m110) REVERT: 2 141 ARG cc_start: 0.6406 (OUTLIER) cc_final: 0.5938 (ttm170) REVERT: 4 15 SER cc_start: 0.6026 (t) cc_final: 0.5569 (m) REVERT: 4 21 ILE cc_start: 0.6415 (OUTLIER) cc_final: 0.6075 (mm) REVERT: 4 34 GLN cc_start: 0.5729 (mt0) cc_final: 0.5152 (mt0) REVERT: 4 53 LYS cc_start: 0.8494 (mppt) cc_final: 0.8261 (mmtm) REVERT: 4 127 ASN cc_start: 0.7600 (m-40) cc_final: 0.7070 (m-40) REVERT: 4 141 ARG cc_start: 0.6750 (OUTLIER) cc_final: 0.5424 (ttt-90) REVERT: 6 15 SER cc_start: 0.6148 (t) cc_final: 0.5687 (m) REVERT: 6 19 ASP cc_start: 0.6255 (t0) cc_final: 0.5570 (p0) REVERT: 6 21 ILE cc_start: 0.6579 (OUTLIER) cc_final: 0.6240 (mm) REVERT: 6 34 GLN cc_start: 0.5941 (mt0) cc_final: 0.5399 (mt0) REVERT: 6 48 PHE cc_start: 0.7976 (m-80) cc_final: 0.7254 (m-10) REVERT: 6 53 LYS cc_start: 0.8496 (mppt) cc_final: 0.8114 (mmtm) REVERT: 6 127 ASN cc_start: 0.7616 (m-40) cc_final: 0.7011 (m110) REVERT: 6 141 ARG cc_start: 0.6718 (OUTLIER) cc_final: 0.5507 (ttm170) REVERT: 8 6 THR cc_start: 0.6106 (OUTLIER) cc_final: 0.5807 (m) REVERT: 8 15 SER cc_start: 0.5750 (t) cc_final: 0.5439 (m) REVERT: 8 19 ASP cc_start: 0.6154 (t0) cc_final: 0.5305 (p0) REVERT: 8 34 GLN cc_start: 0.6007 (mt0) cc_final: 0.5578 (mt0) REVERT: 8 53 LYS cc_start: 0.8470 (mppt) cc_final: 0.8200 (mmtm) REVERT: 8 141 ARG cc_start: 0.6487 (OUTLIER) cc_final: 0.5294 (ttm170) REVERT: a 15 SER cc_start: 0.6037 (t) cc_final: 0.5817 (m) REVERT: a 127 ASN cc_start: 0.7826 (m-40) cc_final: 0.7620 (m110) REVERT: c 15 SER cc_start: 0.6033 (t) cc_final: 0.5581 (m) REVERT: c 19 ASP cc_start: 0.6201 (t0) cc_final: 0.5245 (p0) REVERT: c 21 ILE cc_start: 0.6850 (OUTLIER) cc_final: 0.6302 (mm) REVERT: c 127 ASN cc_start: 0.7788 (m110) cc_final: 0.7505 (m110) REVERT: c 141 ARG cc_start: 0.6384 (OUTLIER) cc_final: 0.4772 (ttt-90) REVERT: c 145 GLU cc_start: 0.4479 (OUTLIER) cc_final: 0.3955 (mp0) REVERT: e 15 SER cc_start: 0.5919 (t) cc_final: 0.5712 (m) REVERT: e 34 GLN cc_start: 0.5831 (mt0) cc_final: 0.5178 (mt0) REVERT: e 141 ARG cc_start: 0.6763 (OUTLIER) cc_final: 0.6097 (ttm170) REVERT: g 15 SER cc_start: 0.5919 (t) cc_final: 0.5638 (m) REVERT: g 19 ASP cc_start: 0.6455 (t0) cc_final: 0.5515 (p0) REVERT: g 127 ASN cc_start: 0.7819 (m-40) cc_final: 0.7378 (m110) REVERT: g 141 ARG cc_start: 0.6622 (OUTLIER) cc_final: 0.5368 (ttm170) REVERT: g 143 SER cc_start: 0.6039 (m) cc_final: 0.5835 (t) REVERT: g 145 GLU cc_start: 0.4739 (OUTLIER) cc_final: 0.4264 (mp0) REVERT: i 15 SER cc_start: 0.5996 (t) cc_final: 0.5761 (m) REVERT: i 21 ILE cc_start: 0.6774 (OUTLIER) cc_final: 0.6304 (mm) REVERT: i 127 ASN cc_start: 0.8065 (m-40) cc_final: 0.7561 (m110) REVERT: i 143 SER cc_start: 0.6092 (m) cc_final: 0.5828 (t) REVERT: k 21 ILE cc_start: 0.6620 (OUTLIER) cc_final: 0.6236 (mm) REVERT: k 127 ASN cc_start: 0.7684 (m-40) cc_final: 0.7135 (m110) REVERT: k 143 SER cc_start: 0.6276 (m) cc_final: 0.6034 (t) REVERT: k 145 GLU cc_start: 0.4702 (OUTLIER) cc_final: 0.3750 (mp0) REVERT: m 15 SER cc_start: 0.5817 (t) cc_final: 0.5560 (m) REVERT: m 21 ILE cc_start: 0.6876 (OUTLIER) cc_final: 0.6530 (mm) REVERT: m 53 LYS cc_start: 0.8365 (mppt) cc_final: 0.8057 (mmtm) REVERT: o 19 ASP cc_start: 0.6470 (t0) cc_final: 0.5523 (p0) REVERT: o 48 PHE cc_start: 0.7903 (m-80) cc_final: 0.7587 (m-80) REVERT: o 50 GLU cc_start: 0.7344 (OUTLIER) cc_final: 0.6736 (mp0) REVERT: o 70 TYR cc_start: 0.7843 (t80) cc_final: 0.7495 (t80) REVERT: o 127 ASN cc_start: 0.8127 (m-40) cc_final: 0.7826 (m110) REVERT: q 53 LYS cc_start: 0.8115 (mppt) cc_final: 0.7881 (mmtm) REVERT: q 127 ASN cc_start: 0.7915 (m-40) cc_final: 0.7561 (m110) REVERT: q 143 SER cc_start: 0.6101 (m) cc_final: 0.5784 (t) REVERT: s 31 LEU cc_start: 0.7766 (mp) cc_final: 0.7403 (mt) REVERT: s 127 ASN cc_start: 0.7971 (m-40) cc_final: 0.7613 (m110) REVERT: s 141 ARG cc_start: 0.6414 (OUTLIER) cc_final: 0.5707 (ttm170) REVERT: s 143 SER cc_start: 0.5833 (m) cc_final: 0.5526 (t) REVERT: u 48 PHE cc_start: 0.7853 (m-80) cc_final: 0.7290 (m-10) REVERT: u 127 ASN cc_start: 0.8102 (m-40) cc_final: 0.7549 (m110) REVERT: u 141 ARG cc_start: 0.6163 (OUTLIER) cc_final: 0.5242 (ttt-90) REVERT: u 143 SER cc_start: 0.5940 (m) cc_final: 0.5693 (t) REVERT: w 91 ASN cc_start: 0.7200 (OUTLIER) cc_final: 0.6797 (p0) REVERT: w 127 ASN cc_start: 0.8105 (m-40) cc_final: 0.7643 (m110) REVERT: w 141 ARG cc_start: 0.6381 (OUTLIER) cc_final: 0.5203 (ttt-90) REVERT: y 26 LEU cc_start: 0.7770 (mt) cc_final: 0.7513 (mp) REVERT: y 48 PHE cc_start: 0.7780 (m-80) cc_final: 0.7163 (m-10) REVERT: y 126 ASN cc_start: 0.7347 (OUTLIER) cc_final: 0.7035 (t0) REVERT: y 127 ASN cc_start: 0.8216 (m110) cc_final: 0.7677 (m110) REVERT: AA 15 SER cc_start: 0.6040 (t) cc_final: 0.5773 (m) REVERT: AA 19 ASP cc_start: 0.6189 (t0) cc_final: 0.5449 (p0) REVERT: AA 48 PHE cc_start: 0.7822 (m-80) cc_final: 0.7501 (m-10) REVERT: AC 15 SER cc_start: 0.5991 (t) cc_final: 0.5586 (m) REVERT: AC 126 ASN cc_start: 0.7243 (OUTLIER) cc_final: 0.6895 (t0) REVERT: AE 26 LEU cc_start: 0.7807 (mt) cc_final: 0.7587 (mp) REVERT: AE 50 GLU cc_start: 0.7536 (OUTLIER) cc_final: 0.6677 (mp0) REVERT: AE 53 LYS cc_start: 0.8169 (mmtm) cc_final: 0.7862 (mmtm) REVERT: AE 127 ASN cc_start: 0.7921 (m-40) cc_final: 0.7656 (m110) REVERT: AE 139 TYR cc_start: 0.6362 (m-80) cc_final: 0.6137 (m-80) REVERT: AE 145 GLU cc_start: 0.5381 (OUTLIER) cc_final: 0.4022 (mp0) REVERT: AG 26 LEU cc_start: 0.8101 (OUTLIER) cc_final: 0.7580 (tt) REVERT: AG 38 GLN cc_start: 0.5980 (tp40) cc_final: 0.5424 (pm20) REVERT: AG 39 GLN cc_start: 0.7882 (tt0) cc_final: 0.7235 (pt0) REVERT: AG 50 GLU cc_start: 0.7524 (OUTLIER) cc_final: 0.6735 (mp0) REVERT: AG 127 ASN cc_start: 0.7931 (m-40) cc_final: 0.7508 (m110) REVERT: AG 141 ARG cc_start: 0.6270 (OUTLIER) cc_final: 0.4754 (ttt-90) REVERT: AI 15 SER cc_start: 0.6165 (t) cc_final: 0.5815 (m) REVERT: AI 26 LEU cc_start: 0.7667 (mp) cc_final: 0.7241 (tp) REVERT: AI 50 GLU cc_start: 0.7483 (OUTLIER) cc_final: 0.6865 (mp0) REVERT: AI 126 ASN cc_start: 0.7703 (OUTLIER) cc_final: 0.7299 (m-40) REVERT: AI 127 ASN cc_start: 0.8033 (m-40) cc_final: 0.7667 (m110) REVERT: AK 15 SER cc_start: 0.5978 (t) cc_final: 0.5503 (m) REVERT: AK 26 LEU cc_start: 0.7676 (mp) cc_final: 0.7145 (tp) REVERT: AK 39 GLN cc_start: 0.7597 (tt0) cc_final: 0.7295 (pt0) REVERT: AK 50 GLU cc_start: 0.7556 (OUTLIER) cc_final: 0.6754 (mp0) REVERT: AK 53 LYS cc_start: 0.8144 (mppt) cc_final: 0.7914 (mmtm) REVERT: AK 127 ASN cc_start: 0.7854 (m-40) cc_final: 0.7578 (m-40) REVERT: AM 15 SER cc_start: 0.6070 (t) cc_final: 0.5726 (m) REVERT: AM 50 GLU cc_start: 0.7292 (OUTLIER) cc_final: 0.6559 (mp0) REVERT: AM 127 ASN cc_start: 0.8150 (m-40) cc_final: 0.7749 (m110) REVERT: AO 15 SER cc_start: 0.5901 (t) cc_final: 0.5585 (m) REVERT: AO 50 GLU cc_start: 0.7408 (OUTLIER) cc_final: 0.6646 (mp0) REVERT: AO 127 ASN cc_start: 0.7733 (m-40) cc_final: 0.7439 (t0) REVERT: AO 141 ARG cc_start: 0.6535 (OUTLIER) cc_final: 0.5475 (ttt-90) REVERT: AQ 15 SER cc_start: 0.6115 (t) cc_final: 0.5696 (m) REVERT: AQ 26 LEU cc_start: 0.7496 (mp) cc_final: 0.7070 (tp) REVERT: AQ 50 GLU cc_start: 0.7301 (OUTLIER) cc_final: 0.6607 (mp0) REVERT: AQ 73 ASN cc_start: 0.7989 (m-40) cc_final: 0.7501 (t0) REVERT: AQ 128 LEU cc_start: 0.8406 (tp) cc_final: 0.8158 (tp) REVERT: AS 15 SER cc_start: 0.6029 (t) cc_final: 0.5501 (m) REVERT: AS 21 ILE cc_start: 0.6955 (OUTLIER) cc_final: 0.6704 (mm) REVERT: AU 15 SER cc_start: 0.5975 (t) cc_final: 0.5670 (m) REVERT: AU 26 LEU cc_start: 0.7217 (mp) cc_final: 0.6807 (tp) REVERT: AU 50 GLU cc_start: 0.7346 (OUTLIER) cc_final: 0.6599 (mp0) REVERT: AU 73 ASN cc_start: 0.7981 (m-40) cc_final: 0.7539 (t0) REVERT: AU 128 LEU cc_start: 0.8346 (tp) cc_final: 0.7878 (tp) REVERT: AU 134 ARG cc_start: 0.6927 (mtp85) cc_final: 0.6676 (mtt90) REVERT: AW 50 GLU cc_start: 0.7388 (OUTLIER) cc_final: 0.6697 (mp0) REVERT: AY 15 SER cc_start: 0.5792 (t) cc_final: 0.5559 (m) REVERT: AY 26 LEU cc_start: 0.7228 (OUTLIER) cc_final: 0.6824 (tp) REVERT: AY 39 GLN cc_start: 0.7859 (tt0) cc_final: 0.7543 (pt0) REVERT: AY 127 ASN cc_start: 0.7868 (m-40) cc_final: 0.7556 (t0) REVERT: AY 145 GLU cc_start: 0.5706 (OUTLIER) cc_final: 0.4630 (mp0) REVERT: A0 26 LEU cc_start: 0.7562 (mp) cc_final: 0.7291 (tp) REVERT: A0 50 GLU cc_start: 0.7438 (OUTLIER) cc_final: 0.6774 (mp0) REVERT: A0 134 ARG cc_start: 0.6872 (mtt90) cc_final: 0.6634 (mpt90) REVERT: A0 139 TYR cc_start: 0.6450 (m-80) cc_final: 0.6130 (m-80) REVERT: A0 141 ARG cc_start: 0.6249 (OUTLIER) cc_final: 0.5535 (ttm-80) REVERT: A2 50 GLU cc_start: 0.7268 (OUTLIER) cc_final: 0.6716 (mp0) REVERT: A2 134 ARG cc_start: 0.6941 (mtt90) cc_final: 0.6633 (mpt90) REVERT: A2 141 ARG cc_start: 0.6743 (OUTLIER) cc_final: 0.5743 (ttt-90) REVERT: A4 26 LEU cc_start: 0.7673 (mt) cc_final: 0.7329 (tt) REVERT: A4 141 ARG cc_start: 0.6446 (OUTLIER) cc_final: 0.5188 (ttt-90) REVERT: A6 48 PHE cc_start: 0.7833 (OUTLIER) cc_final: 0.7536 (t80) REVERT: A6 73 ASN cc_start: 0.7544 (m-40) cc_final: 0.6950 (t0) REVERT: A6 127 ASN cc_start: 0.8053 (m-40) cc_final: 0.7500 (m110) REVERT: A8 50 GLU cc_start: 0.7351 (tp30) cc_final: 0.7149 (tp30) REVERT: A8 68 LYS cc_start: 0.7406 (ttpp) cc_final: 0.7043 (ttmm) outliers start: 381 outliers final: 272 residues processed: 1691 average time/residue: 0.6138 time to fit residues: 1725.1546 Evaluate side-chains 1699 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 329 poor density : 1370 time to evaluate : 5.352 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 11 VAL Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 138 SER Chi-restraints excluded: chain A residue 141 ARG Chi-restraints excluded: chain C residue 4 ILE Chi-restraints excluded: chain C residue 6 THR Chi-restraints excluded: chain C residue 13 LEU Chi-restraints excluded: chain C residue 136 THR Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 141 ARG Chi-restraints excluded: chain E residue 6 THR Chi-restraints excluded: chain E residue 92 ARG Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 136 THR Chi-restraints excluded: chain G residue 11 VAL Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 93 ILE Chi-restraints excluded: chain G residue 132 LEU Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 141 ARG Chi-restraints excluded: chain I residue 6 THR Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain I residue 50 GLU Chi-restraints excluded: chain I residue 91 ASN Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain K residue 6 THR Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 23 LEU Chi-restraints excluded: chain K residue 24 ILE Chi-restraints excluded: chain K residue 31 LEU Chi-restraints excluded: chain K residue 93 ILE Chi-restraints excluded: chain K residue 128 LEU Chi-restraints excluded: chain K residue 132 LEU Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 138 SER Chi-restraints excluded: chain K residue 141 ARG Chi-restraints excluded: chain M residue 6 THR Chi-restraints excluded: chain M residue 11 VAL Chi-restraints excluded: chain M residue 23 LEU Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 77 ASP Chi-restraints excluded: chain M residue 136 THR Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 141 ARG Chi-restraints excluded: chain O residue 6 THR Chi-restraints excluded: chain O residue 11 VAL Chi-restraints excluded: chain O residue 23 LEU Chi-restraints excluded: chain O residue 24 ILE Chi-restraints excluded: chain O residue 77 ASP Chi-restraints excluded: chain O residue 91 ASN Chi-restraints excluded: chain O residue 141 ARG Chi-restraints excluded: chain Q residue 6 THR Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain Q residue 23 LEU Chi-restraints excluded: chain Q residue 24 ILE Chi-restraints excluded: chain Q residue 33 ASN Chi-restraints excluded: chain Q residue 136 THR Chi-restraints excluded: chain Q residue 138 SER Chi-restraints excluded: chain Q residue 141 ARG Chi-restraints excluded: chain S residue 6 THR Chi-restraints excluded: chain S residue 11 VAL Chi-restraints excluded: chain S residue 13 LEU Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 138 SER Chi-restraints excluded: chain S residue 141 ARG Chi-restraints excluded: chain U residue 6 THR Chi-restraints excluded: chain U residue 11 VAL Chi-restraints excluded: chain U residue 31 LEU Chi-restraints excluded: chain U residue 58 VAL Chi-restraints excluded: chain U residue 89 THR Chi-restraints excluded: chain U residue 138 SER Chi-restraints excluded: chain U residue 141 ARG Chi-restraints excluded: chain W residue 6 THR Chi-restraints excluded: chain W residue 11 VAL Chi-restraints excluded: chain W residue 21 ILE Chi-restraints excluded: chain W residue 33 ASN Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 89 THR Chi-restraints excluded: chain W residue 125 ILE Chi-restraints excluded: chain W residue 132 LEU Chi-restraints excluded: chain W residue 138 SER Chi-restraints excluded: chain W residue 141 ARG Chi-restraints excluded: chain Y residue 6 THR Chi-restraints excluded: chain Y residue 11 VAL Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 119 VAL Chi-restraints excluded: chain Y residue 132 LEU Chi-restraints excluded: chain Y residue 141 ARG Chi-restraints excluded: chain 0 residue 6 THR Chi-restraints excluded: chain 0 residue 21 ILE Chi-restraints excluded: chain 0 residue 31 LEU Chi-restraints excluded: chain 0 residue 89 THR Chi-restraints excluded: chain 0 residue 132 LEU Chi-restraints excluded: chain 0 residue 136 THR Chi-restraints excluded: chain 0 residue 138 SER Chi-restraints excluded: chain 0 residue 141 ARG Chi-restraints excluded: chain 2 residue 11 VAL Chi-restraints excluded: chain 2 residue 21 ILE Chi-restraints excluded: chain 2 residue 58 VAL Chi-restraints excluded: chain 2 residue 138 SER Chi-restraints excluded: chain 2 residue 141 ARG Chi-restraints excluded: chain 4 residue 6 THR Chi-restraints excluded: chain 4 residue 21 ILE Chi-restraints excluded: chain 4 residue 31 LEU Chi-restraints excluded: chain 4 residue 77 ASP Chi-restraints excluded: chain 4 residue 132 LEU Chi-restraints excluded: chain 4 residue 136 THR Chi-restraints excluded: chain 4 residue 138 SER Chi-restraints excluded: chain 4 residue 141 ARG Chi-restraints excluded: chain 6 residue 6 THR Chi-restraints excluded: chain 6 residue 11 VAL Chi-restraints excluded: chain 6 residue 21 ILE Chi-restraints excluded: chain 6 residue 31 LEU Chi-restraints excluded: chain 6 residue 141 ARG Chi-restraints excluded: chain 8 residue 6 THR Chi-restraints excluded: chain 8 residue 11 VAL Chi-restraints excluded: chain 8 residue 23 LEU Chi-restraints excluded: chain 8 residue 128 LEU Chi-restraints excluded: chain 8 residue 138 SER Chi-restraints excluded: chain 8 residue 141 ARG Chi-restraints excluded: chain a residue 6 THR Chi-restraints excluded: chain a residue 11 VAL Chi-restraints excluded: chain a residue 13 LEU Chi-restraints excluded: chain a residue 31 LEU Chi-restraints excluded: chain a residue 58 VAL Chi-restraints excluded: chain a residue 132 LEU Chi-restraints excluded: chain a residue 138 SER Chi-restraints excluded: chain c residue 6 THR Chi-restraints excluded: chain c residue 8 SER Chi-restraints excluded: chain c residue 11 VAL Chi-restraints excluded: chain c residue 21 ILE Chi-restraints excluded: chain c residue 58 VAL Chi-restraints excluded: chain c residue 132 LEU Chi-restraints excluded: chain c residue 138 SER Chi-restraints excluded: chain c residue 141 ARG Chi-restraints excluded: chain c residue 145 GLU Chi-restraints excluded: chain e residue 6 THR Chi-restraints excluded: chain e residue 11 VAL Chi-restraints excluded: chain e residue 77 ASP Chi-restraints excluded: chain e residue 119 VAL Chi-restraints excluded: chain e residue 136 THR Chi-restraints excluded: chain e residue 138 SER Chi-restraints excluded: chain e residue 141 ARG Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 23 LEU Chi-restraints excluded: chain g residue 58 VAL Chi-restraints excluded: chain g residue 125 ILE Chi-restraints excluded: chain g residue 138 SER Chi-restraints excluded: chain g residue 141 ARG Chi-restraints excluded: chain g residue 145 GLU Chi-restraints excluded: chain i residue 6 THR Chi-restraints excluded: chain i residue 11 VAL Chi-restraints excluded: chain i residue 21 ILE Chi-restraints excluded: chain i residue 23 LEU Chi-restraints excluded: chain i residue 26 LEU Chi-restraints excluded: chain i residue 31 LEU Chi-restraints excluded: chain i residue 58 VAL Chi-restraints excluded: chain i residue 138 SER Chi-restraints excluded: chain i residue 141 ARG Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 11 VAL Chi-restraints excluded: chain k residue 21 ILE Chi-restraints excluded: chain k residue 58 VAL Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 125 ILE Chi-restraints excluded: chain k residue 132 LEU Chi-restraints excluded: chain k residue 138 SER Chi-restraints excluded: chain k residue 141 ARG Chi-restraints excluded: chain k residue 145 GLU Chi-restraints excluded: chain m residue 6 THR Chi-restraints excluded: chain m residue 11 VAL Chi-restraints excluded: chain m residue 21 ILE Chi-restraints excluded: chain m residue 119 VAL Chi-restraints excluded: chain m residue 138 SER Chi-restraints excluded: chain o residue 6 THR Chi-restraints excluded: chain o residue 11 VAL Chi-restraints excluded: chain o residue 33 ASN Chi-restraints excluded: chain o residue 50 GLU Chi-restraints excluded: chain o residue 58 VAL Chi-restraints excluded: chain o residue 132 LEU Chi-restraints excluded: chain o residue 138 SER Chi-restraints excluded: chain o residue 141 ARG Chi-restraints excluded: chain q residue 6 THR Chi-restraints excluded: chain q residue 11 VAL Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain q residue 77 ASP Chi-restraints excluded: chain q residue 132 LEU Chi-restraints excluded: chain q residue 138 SER Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 33 ASN Chi-restraints excluded: chain s residue 59 THR Chi-restraints excluded: chain s residue 138 SER Chi-restraints excluded: chain s residue 141 ARG Chi-restraints excluded: chain u residue 6 THR Chi-restraints excluded: chain u residue 23 LEU Chi-restraints excluded: chain u residue 33 ASN Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 128 LEU Chi-restraints excluded: chain u residue 138 SER Chi-restraints excluded: chain u residue 141 ARG Chi-restraints excluded: chain w residue 6 THR Chi-restraints excluded: chain w residue 11 VAL Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 77 ASP Chi-restraints excluded: chain w residue 91 ASN Chi-restraints excluded: chain w residue 138 SER Chi-restraints excluded: chain w residue 141 ARG Chi-restraints excluded: chain y residue 6 THR Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain y residue 58 VAL Chi-restraints excluded: chain y residue 126 ASN Chi-restraints excluded: chain y residue 138 SER Chi-restraints excluded: chain AA residue 6 THR Chi-restraints excluded: chain AA residue 11 VAL Chi-restraints excluded: chain AA residue 58 VAL Chi-restraints excluded: chain AA residue 77 ASP Chi-restraints excluded: chain AA residue 138 SER Chi-restraints excluded: chain AC residue 6 THR Chi-restraints excluded: chain AC residue 11 VAL Chi-restraints excluded: chain AC residue 58 VAL Chi-restraints excluded: chain AC residue 126 ASN Chi-restraints excluded: chain AC residue 138 SER Chi-restraints excluded: chain AC residue 141 ARG Chi-restraints excluded: chain AE residue 6 THR Chi-restraints excluded: chain AE residue 11 VAL Chi-restraints excluded: chain AE residue 23 LEU Chi-restraints excluded: chain AE residue 50 GLU Chi-restraints excluded: chain AE residue 76 LEU Chi-restraints excluded: chain AE residue 136 THR Chi-restraints excluded: chain AE residue 138 SER Chi-restraints excluded: chain AE residue 141 ARG Chi-restraints excluded: chain AE residue 145 GLU Chi-restraints excluded: chain AG residue 6 THR Chi-restraints excluded: chain AG residue 11 VAL Chi-restraints excluded: chain AG residue 26 LEU Chi-restraints excluded: chain AG residue 50 GLU Chi-restraints excluded: chain AG residue 119 VAL Chi-restraints excluded: chain AG residue 138 SER Chi-restraints excluded: chain AG residue 141 ARG Chi-restraints excluded: chain AI residue 6 THR Chi-restraints excluded: chain AI residue 50 GLU Chi-restraints excluded: chain AI residue 126 ASN Chi-restraints excluded: chain AI residue 138 SER Chi-restraints excluded: chain AI residue 141 ARG Chi-restraints excluded: chain AK residue 6 THR Chi-restraints excluded: chain AK residue 50 GLU Chi-restraints excluded: chain AK residue 58 VAL Chi-restraints excluded: chain AK residue 119 VAL Chi-restraints excluded: chain AK residue 132 LEU Chi-restraints excluded: chain AK residue 136 THR Chi-restraints excluded: chain AK residue 138 SER Chi-restraints excluded: chain AM residue 6 THR Chi-restraints excluded: chain AM residue 8 SER Chi-restraints excluded: chain AM residue 50 GLU Chi-restraints excluded: chain AM residue 58 VAL Chi-restraints excluded: chain AM residue 59 THR Chi-restraints excluded: chain AM residue 77 ASP Chi-restraints excluded: chain AM residue 138 SER Chi-restraints excluded: chain AO residue 11 VAL Chi-restraints excluded: chain AO residue 50 GLU Chi-restraints excluded: chain AO residue 77 ASP Chi-restraints excluded: chain AO residue 136 THR Chi-restraints excluded: chain AO residue 138 SER Chi-restraints excluded: chain AO residue 141 ARG Chi-restraints excluded: chain AQ residue 6 THR Chi-restraints excluded: chain AQ residue 11 VAL Chi-restraints excluded: chain AQ residue 33 ASN Chi-restraints excluded: chain AQ residue 50 GLU Chi-restraints excluded: chain AQ residue 77 ASP Chi-restraints excluded: chain AQ residue 136 THR Chi-restraints excluded: chain AQ residue 138 SER Chi-restraints excluded: chain AS residue 6 THR Chi-restraints excluded: chain AS residue 11 VAL Chi-restraints excluded: chain AS residue 21 ILE Chi-restraints excluded: chain AS residue 58 VAL Chi-restraints excluded: chain AS residue 76 LEU Chi-restraints excluded: chain AS residue 77 ASP Chi-restraints excluded: chain AS residue 136 THR Chi-restraints excluded: chain AS residue 138 SER Chi-restraints excluded: chain AU residue 33 ASN Chi-restraints excluded: chain AU residue 50 GLU Chi-restraints excluded: chain AU residue 58 VAL Chi-restraints excluded: chain AU residue 59 THR Chi-restraints excluded: chain AU residue 76 LEU Chi-restraints excluded: chain AU residue 77 ASP Chi-restraints excluded: chain AU residue 138 SER Chi-restraints excluded: chain AW residue 8 SER Chi-restraints excluded: chain AW residue 11 VAL Chi-restraints excluded: chain AW residue 50 GLU Chi-restraints excluded: chain AW residue 59 THR Chi-restraints excluded: chain AW residue 77 ASP Chi-restraints excluded: chain AW residue 136 THR Chi-restraints excluded: chain AW residue 138 SER Chi-restraints excluded: chain AY residue 8 SER Chi-restraints excluded: chain AY residue 23 LEU Chi-restraints excluded: chain AY residue 26 LEU Chi-restraints excluded: chain AY residue 58 VAL Chi-restraints excluded: chain AY residue 136 THR Chi-restraints excluded: chain AY residue 145 GLU Chi-restraints excluded: chain A0 residue 23 LEU Chi-restraints excluded: chain A0 residue 50 GLU Chi-restraints excluded: chain A0 residue 77 ASP Chi-restraints excluded: chain A0 residue 132 LEU Chi-restraints excluded: chain A0 residue 136 THR Chi-restraints excluded: chain A0 residue 138 SER Chi-restraints excluded: chain A0 residue 141 ARG Chi-restraints excluded: chain A2 residue 8 SER Chi-restraints excluded: chain A2 residue 50 GLU Chi-restraints excluded: chain A2 residue 127 ASN Chi-restraints excluded: chain A2 residue 138 SER Chi-restraints excluded: chain A2 residue 141 ARG Chi-restraints excluded: chain A4 residue 6 THR Chi-restraints excluded: chain A4 residue 8 SER Chi-restraints excluded: chain A4 residue 11 VAL Chi-restraints excluded: chain A4 residue 77 ASP Chi-restraints excluded: chain A4 residue 138 SER Chi-restraints excluded: chain A4 residue 141 ARG Chi-restraints excluded: chain A6 residue 6 THR Chi-restraints excluded: chain A6 residue 11 VAL Chi-restraints excluded: chain A6 residue 48 PHE Chi-restraints excluded: chain A6 residue 58 VAL Chi-restraints excluded: chain A6 residue 79 LEU Chi-restraints excluded: chain A6 residue 136 THR Chi-restraints excluded: chain A6 residue 138 SER Chi-restraints excluded: chain A8 residue 23 LEU Chi-restraints excluded: chain A8 residue 136 THR Chi-restraints excluded: chain A8 residue 138 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 433 optimal weight: 2.9990 chunk 698 optimal weight: 0.7980 chunk 426 optimal weight: 0.8980 chunk 331 optimal weight: 5.9990 chunk 485 optimal weight: 3.9990 chunk 732 optimal weight: 8.9990 chunk 673 optimal weight: 0.2980 chunk 583 optimal weight: 10.0000 chunk 60 optimal weight: 20.0000 chunk 450 optimal weight: 6.9990 chunk 357 optimal weight: 10.0000 overall best weight: 1.7984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 29 ASN C 39 GLN E 29 ASN G 29 ASN ** G 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 91 ASN K 29 ASN ** K 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 91 ASN Q 91 ASN S 91 ASN U 29 ASN Y 29 ASN 4 39 GLN 6 45 GLN 8 45 GLN ** g 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 91 ASN u 73 ASN w 91 ASN AA 45 GLN AE 34 GLN AG 34 GLN AI 34 GLN AI 73 ASN AK 34 GLN AM 73 ASN ** AO 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AS 25 ASN AW 127 ASN AY 73 ASN A0 73 ASN A2 127 ASN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6505 moved from start: 0.7788 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 63945 Z= 0.219 Angle : 0.679 16.677 88004 Z= 0.336 Chirality : 0.041 0.211 10437 Planarity : 0.004 0.034 10878 Dihedral : 12.158 87.193 10094 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 14.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.15 % Favored : 95.85 % Rotamer: Outliers : 5.52 % Allowed : 23.37 % Favored : 71.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.06 (0.09), residues: 7399 helix: -0.63 (0.08), residues: 4067 sheet: None (None), residues: 0 loop : -2.32 (0.10), residues: 3332 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP U 17 PHE 0.019 0.002 PHEAM 67 TYR 0.017 0.001 TYRA0 70 ARG 0.009 0.001 ARG E 41 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 14798 Ramachandran restraints generated. 7399 Oldfield, 0 Emsley, 7399 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1727 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 365 poor density : 1362 time to evaluate : 5.343 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 53 LYS cc_start: 0.8217 (mppt) cc_final: 0.7945 (mmtm) REVERT: A 127 ASN cc_start: 0.8181 (m-40) cc_final: 0.7858 (m110) REVERT: A 141 ARG cc_start: 0.6172 (OUTLIER) cc_final: 0.5019 (ttm170) REVERT: C 48 PHE cc_start: 0.7820 (m-80) cc_final: 0.7281 (m-10) REVERT: E 15 SER cc_start: 0.5635 (t) cc_final: 0.5417 (m) REVERT: E 24 ILE cc_start: 0.7835 (mt) cc_final: 0.7531 (mm) REVERT: E 89 THR cc_start: 0.7057 (m) cc_final: 0.6828 (p) REVERT: E 92 ARG cc_start: 0.6135 (OUTLIER) cc_final: 0.5689 (ttt90) REVERT: G 24 ILE cc_start: 0.7860 (mt) cc_final: 0.7513 (tp) REVERT: G 48 PHE cc_start: 0.7698 (m-80) cc_final: 0.7064 (m-10) REVERT: G 83 LEU cc_start: 0.8404 (tp) cc_final: 0.8201 (tt) REVERT: G 141 ARG cc_start: 0.6795 (OUTLIER) cc_final: 0.5760 (ttm170) REVERT: I 41 ARG cc_start: 0.7392 (mtm-85) cc_final: 0.7022 (mtm110) REVERT: I 48 PHE cc_start: 0.7929 (m-80) cc_final: 0.7578 (m-10) REVERT: I 68 LYS cc_start: 0.7481 (mtpp) cc_final: 0.7259 (mttm) REVERT: I 127 ASN cc_start: 0.7827 (m-40) cc_final: 0.7463 (m-40) REVERT: K 15 SER cc_start: 0.5938 (t) cc_final: 0.5431 (m) REVERT: K 19 ASP cc_start: 0.6602 (t70) cc_final: 0.5265 (p0) REVERT: K 24 ILE cc_start: 0.7730 (OUTLIER) cc_final: 0.7427 (mm) REVERT: K 41 ARG cc_start: 0.7602 (mtm-85) cc_final: 0.6798 (mtm180) REVERT: K 127 ASN cc_start: 0.7757 (m-40) cc_final: 0.7324 (m-40) REVERT: K 141 ARG cc_start: 0.7008 (OUTLIER) cc_final: 0.6048 (ttm170) REVERT: M 34 GLN cc_start: 0.5678 (mt0) cc_final: 0.5197 (tt0) REVERT: M 48 PHE cc_start: 0.7716 (m-80) cc_final: 0.7435 (m-80) REVERT: M 89 THR cc_start: 0.7184 (m) cc_final: 0.6982 (p) REVERT: M 127 ASN cc_start: 0.7805 (m-40) cc_final: 0.7254 (m110) REVERT: O 48 PHE cc_start: 0.7711 (m-80) cc_final: 0.7427 (m-10) REVERT: O 127 ASN cc_start: 0.7739 (m-40) cc_final: 0.7176 (m110) REVERT: O 141 ARG cc_start: 0.6959 (OUTLIER) cc_final: 0.6137 (ttm170) REVERT: Q 39 GLN cc_start: 0.7679 (tt0) cc_final: 0.7351 (mm-40) REVERT: Q 48 PHE cc_start: 0.7752 (m-80) cc_final: 0.7145 (m-10) REVERT: Q 127 ASN cc_start: 0.7646 (m-40) cc_final: 0.7026 (m110) REVERT: S 26 LEU cc_start: 0.7746 (mp) cc_final: 0.7165 (tt) REVERT: S 39 GLN cc_start: 0.7630 (tt0) cc_final: 0.7073 (mm-40) REVERT: S 127 ASN cc_start: 0.7699 (m-40) cc_final: 0.7049 (m-40) REVERT: U 34 GLN cc_start: 0.5667 (mt0) cc_final: 0.5412 (mt0) REVERT: U 39 GLN cc_start: 0.7744 (tt0) cc_final: 0.7249 (mm-40) REVERT: U 92 ARG cc_start: 0.6242 (OUTLIER) cc_final: 0.4764 (ttt180) REVERT: U 127 ASN cc_start: 0.7714 (m-40) cc_final: 0.7177 (m110) REVERT: U 141 ARG cc_start: 0.7040 (OUTLIER) cc_final: 0.6047 (ttm170) REVERT: W 15 SER cc_start: 0.5794 (t) cc_final: 0.5405 (m) REVERT: W 39 GLN cc_start: 0.7383 (tt0) cc_final: 0.6762 (mm-40) REVERT: W 127 ASN cc_start: 0.7726 (m-40) cc_final: 0.7412 (m110) REVERT: W 141 ARG cc_start: 0.6987 (OUTLIER) cc_final: 0.5905 (ttm170) REVERT: Y 15 SER cc_start: 0.6019 (t) cc_final: 0.5514 (m) REVERT: Y 39 GLN cc_start: 0.7666 (tt0) cc_final: 0.6819 (mm-40) REVERT: Y 127 ASN cc_start: 0.7876 (m-40) cc_final: 0.7557 (m110) REVERT: Y 141 ARG cc_start: 0.6716 (OUTLIER) cc_final: 0.5985 (ttm170) REVERT: 0 15 SER cc_start: 0.6206 (t) cc_final: 0.5793 (m) REVERT: 0 19 ASP cc_start: 0.6105 (t70) cc_final: 0.5452 (p0) REVERT: 0 21 ILE cc_start: 0.6511 (OUTLIER) cc_final: 0.5945 (mm) REVERT: 0 39 GLN cc_start: 0.7698 (tt0) cc_final: 0.7174 (mm-40) REVERT: 0 127 ASN cc_start: 0.7854 (m-40) cc_final: 0.7399 (m110) REVERT: 0 128 LEU cc_start: 0.8415 (tt) cc_final: 0.8096 (tt) REVERT: 0 141 ARG cc_start: 0.6698 (OUTLIER) cc_final: 0.5993 (ttm170) REVERT: 2 15 SER cc_start: 0.5884 (t) cc_final: 0.5501 (m) REVERT: 2 127 ASN cc_start: 0.7699 (m-40) cc_final: 0.7261 (m110) REVERT: 2 141 ARG cc_start: 0.6500 (OUTLIER) cc_final: 0.6064 (ttm170) REVERT: 4 15 SER cc_start: 0.5981 (t) cc_final: 0.5567 (m) REVERT: 4 21 ILE cc_start: 0.6392 (OUTLIER) cc_final: 0.6070 (mm) REVERT: 4 34 GLN cc_start: 0.5772 (mt0) cc_final: 0.5185 (mt0) REVERT: 4 53 LYS cc_start: 0.8467 (mppt) cc_final: 0.8225 (mmtm) REVERT: 4 127 ASN cc_start: 0.7603 (m-40) cc_final: 0.7039 (m110) REVERT: 4 141 ARG cc_start: 0.6799 (OUTLIER) cc_final: 0.5514 (ttt-90) REVERT: 6 15 SER cc_start: 0.6088 (t) cc_final: 0.5667 (m) REVERT: 6 21 ILE cc_start: 0.6585 (OUTLIER) cc_final: 0.6376 (mm) REVERT: 6 34 GLN cc_start: 0.5991 (mt0) cc_final: 0.5436 (mt0) REVERT: 6 48 PHE cc_start: 0.7984 (m-80) cc_final: 0.7267 (m-10) REVERT: 6 53 LYS cc_start: 0.8479 (mppt) cc_final: 0.8267 (mmtm) REVERT: 6 127 ASN cc_start: 0.7612 (m-40) cc_final: 0.7011 (m110) REVERT: 6 141 ARG cc_start: 0.6769 (OUTLIER) cc_final: 0.5550 (ttm170) REVERT: 8 6 THR cc_start: 0.6215 (OUTLIER) cc_final: 0.5903 (m) REVERT: 8 15 SER cc_start: 0.5854 (t) cc_final: 0.5521 (m) REVERT: 8 19 ASP cc_start: 0.6182 (t0) cc_final: 0.5395 (p0) REVERT: 8 34 GLN cc_start: 0.6164 (mt0) cc_final: 0.5634 (mt0) REVERT: 8 53 LYS cc_start: 0.8405 (mppt) cc_final: 0.8157 (mmtm) REVERT: 8 141 ARG cc_start: 0.6525 (OUTLIER) cc_final: 0.5348 (ttm170) REVERT: a 15 SER cc_start: 0.5908 (t) cc_final: 0.5694 (m) REVERT: a 19 ASP cc_start: 0.5936 (t0) cc_final: 0.5050 (p0) REVERT: a 127 ASN cc_start: 0.7868 (m-40) cc_final: 0.7621 (m110) REVERT: c 15 SER cc_start: 0.6107 (t) cc_final: 0.5653 (m) REVERT: c 21 ILE cc_start: 0.6826 (OUTLIER) cc_final: 0.6503 (mm) REVERT: c 70 TYR cc_start: 0.8117 (t80) cc_final: 0.7892 (t80) REVERT: c 127 ASN cc_start: 0.7802 (m110) cc_final: 0.7521 (m110) REVERT: c 141 ARG cc_start: 0.6427 (OUTLIER) cc_final: 0.4825 (ttt-90) REVERT: c 145 GLU cc_start: 0.4598 (OUTLIER) cc_final: 0.4004 (mp0) REVERT: e 15 SER cc_start: 0.5866 (t) cc_final: 0.5660 (m) REVERT: e 141 ARG cc_start: 0.6794 (OUTLIER) cc_final: 0.6129 (ttm170) REVERT: g 15 SER cc_start: 0.5909 (t) cc_final: 0.5633 (m) REVERT: g 19 ASP cc_start: 0.6401 (t0) cc_final: 0.5510 (p0) REVERT: g 53 LYS cc_start: 0.8142 (mppt) cc_final: 0.7878 (mmtm) REVERT: g 127 ASN cc_start: 0.7897 (m-40) cc_final: 0.7458 (m110) REVERT: g 141 ARG cc_start: 0.6607 (OUTLIER) cc_final: 0.5340 (ttm170) REVERT: g 145 GLU cc_start: 0.4845 (OUTLIER) cc_final: 0.4254 (mp0) REVERT: i 15 SER cc_start: 0.6025 (t) cc_final: 0.5813 (m) REVERT: i 21 ILE cc_start: 0.6731 (OUTLIER) cc_final: 0.6264 (mm) REVERT: i 127 ASN cc_start: 0.8022 (m-40) cc_final: 0.7499 (m110) REVERT: i 143 SER cc_start: 0.6148 (m) cc_final: 0.5881 (t) REVERT: k 21 ILE cc_start: 0.6626 (OUTLIER) cc_final: 0.6230 (mm) REVERT: k 127 ASN cc_start: 0.7688 (m-40) cc_final: 0.7128 (m110) REVERT: k 143 SER cc_start: 0.6267 (m) cc_final: 0.6066 (t) REVERT: k 145 GLU cc_start: 0.4743 (OUTLIER) cc_final: 0.3786 (mp0) REVERT: m 21 ILE cc_start: 0.6938 (OUTLIER) cc_final: 0.6528 (mm) REVERT: m 39 GLN cc_start: 0.7798 (tt0) cc_final: 0.7047 (mm-40) REVERT: m 53 LYS cc_start: 0.8352 (mppt) cc_final: 0.8035 (mmtm) REVERT: o 19 ASP cc_start: 0.6499 (t0) cc_final: 0.5513 (p0) REVERT: o 48 PHE cc_start: 0.7921 (m-80) cc_final: 0.7615 (m-80) REVERT: o 50 GLU cc_start: 0.7384 (OUTLIER) cc_final: 0.6749 (mp0) REVERT: o 70 TYR cc_start: 0.7830 (t80) cc_final: 0.7506 (t80) REVERT: o 127 ASN cc_start: 0.8089 (m-40) cc_final: 0.7778 (m110) REVERT: q 53 LYS cc_start: 0.8114 (mppt) cc_final: 0.7884 (mmtm) REVERT: q 127 ASN cc_start: 0.7928 (m-40) cc_final: 0.7575 (m110) REVERT: s 127 ASN cc_start: 0.8029 (m-40) cc_final: 0.7709 (m110) REVERT: s 141 ARG cc_start: 0.6376 (OUTLIER) cc_final: 0.5679 (ttm170) REVERT: s 143 SER cc_start: 0.5851 (m) cc_final: 0.5623 (t) REVERT: u 48 PHE cc_start: 0.7819 (m-80) cc_final: 0.7244 (m-10) REVERT: u 127 ASN cc_start: 0.8103 (m-40) cc_final: 0.7553 (m110) REVERT: u 141 ARG cc_start: 0.6230 (OUTLIER) cc_final: 0.5279 (ttt-90) REVERT: u 143 SER cc_start: 0.5995 (m) cc_final: 0.5735 (t) REVERT: w 141 ARG cc_start: 0.6405 (OUTLIER) cc_final: 0.5214 (ttt-90) REVERT: y 48 PHE cc_start: 0.7784 (m-80) cc_final: 0.7145 (m-10) REVERT: y 126 ASN cc_start: 0.7320 (OUTLIER) cc_final: 0.7003 (t0) REVERT: y 127 ASN cc_start: 0.8163 (m110) cc_final: 0.7562 (m110) REVERT: AA 15 SER cc_start: 0.6044 (t) cc_final: 0.5831 (m) REVERT: AA 19 ASP cc_start: 0.6150 (t0) cc_final: 0.5440 (p0) REVERT: AA 48 PHE cc_start: 0.7781 (m-80) cc_final: 0.7468 (m-10) REVERT: AC 15 SER cc_start: 0.5939 (t) cc_final: 0.5531 (m) REVERT: AC 126 ASN cc_start: 0.7236 (OUTLIER) cc_final: 0.6854 (t0) REVERT: AE 21 ILE cc_start: 0.7031 (OUTLIER) cc_final: 0.6704 (mm) REVERT: AE 26 LEU cc_start: 0.7837 (mt) cc_final: 0.7541 (mp) REVERT: AE 50 GLU cc_start: 0.7482 (OUTLIER) cc_final: 0.6669 (mp0) REVERT: AE 53 LYS cc_start: 0.8233 (mmtm) cc_final: 0.7913 (mmtm) REVERT: AE 145 GLU cc_start: 0.5364 (OUTLIER) cc_final: 0.4054 (mp0) REVERT: AG 26 LEU cc_start: 0.8125 (OUTLIER) cc_final: 0.7592 (tt) REVERT: AG 39 GLN cc_start: 0.7944 (tt0) cc_final: 0.7411 (pt0) REVERT: AG 50 GLU cc_start: 0.7470 (OUTLIER) cc_final: 0.6665 (mp0) REVERT: AG 57 GLN cc_start: 0.6205 (OUTLIER) cc_final: 0.5447 (mm110) REVERT: AG 127 ASN cc_start: 0.7868 (m-40) cc_final: 0.7606 (m-40) REVERT: AG 141 ARG cc_start: 0.6284 (OUTLIER) cc_final: 0.4774 (ttt-90) REVERT: AI 15 SER cc_start: 0.6175 (t) cc_final: 0.5858 (m) REVERT: AI 26 LEU cc_start: 0.7694 (mp) cc_final: 0.7282 (tp) REVERT: AI 50 GLU cc_start: 0.7439 (OUTLIER) cc_final: 0.6801 (mp0) REVERT: AI 126 ASN cc_start: 0.7674 (OUTLIER) cc_final: 0.7280 (m-40) REVERT: AI 127 ASN cc_start: 0.7996 (m-40) cc_final: 0.7656 (m110) REVERT: AI 141 ARG cc_start: 0.6452 (OUTLIER) cc_final: 0.5337 (ttm170) REVERT: AK 15 SER cc_start: 0.5975 (t) cc_final: 0.5562 (m) REVERT: AK 26 LEU cc_start: 0.7673 (mp) cc_final: 0.7160 (tp) REVERT: AK 39 GLN cc_start: 0.7599 (tt0) cc_final: 0.7276 (pt0) REVERT: AK 50 GLU cc_start: 0.7541 (OUTLIER) cc_final: 0.6748 (mp0) REVERT: AK 53 LYS cc_start: 0.8139 (mppt) cc_final: 0.7935 (mmtm) REVERT: AM 15 SER cc_start: 0.6073 (t) cc_final: 0.5746 (m) REVERT: AM 50 GLU cc_start: 0.7318 (OUTLIER) cc_final: 0.6593 (mp0) REVERT: AM 127 ASN cc_start: 0.8156 (m-40) cc_final: 0.7752 (m110) REVERT: AM 141 ARG cc_start: 0.6565 (OUTLIER) cc_final: 0.5344 (ttt-90) REVERT: AO 15 SER cc_start: 0.5949 (t) cc_final: 0.5629 (m) REVERT: AO 50 GLU cc_start: 0.7369 (OUTLIER) cc_final: 0.6574 (mp0) REVERT: AO 127 ASN cc_start: 0.7877 (m-40) cc_final: 0.7575 (t0) REVERT: AO 141 ARG cc_start: 0.6577 (OUTLIER) cc_final: 0.5279 (ttt-90) REVERT: AQ 15 SER cc_start: 0.6208 (t) cc_final: 0.5797 (m) REVERT: AQ 26 LEU cc_start: 0.7444 (mp) cc_final: 0.7026 (tp) REVERT: AQ 50 GLU cc_start: 0.7283 (OUTLIER) cc_final: 0.6578 (mp0) REVERT: AQ 73 ASN cc_start: 0.7932 (m-40) cc_final: 0.7507 (t0) REVERT: AQ 128 LEU cc_start: 0.8418 (tp) cc_final: 0.8157 (tp) REVERT: AQ 145 GLU cc_start: 0.5855 (OUTLIER) cc_final: 0.5515 (mp0) REVERT: AS 15 SER cc_start: 0.6107 (t) cc_final: 0.5582 (m) REVERT: AS 21 ILE cc_start: 0.6941 (OUTLIER) cc_final: 0.6721 (mm) REVERT: AS 73 ASN cc_start: 0.7965 (m-40) cc_final: 0.7715 (t0) REVERT: AS 139 TYR cc_start: 0.6744 (m-80) cc_final: 0.6366 (m-80) REVERT: AU 15 SER cc_start: 0.5953 (t) cc_final: 0.5663 (m) REVERT: AU 26 LEU cc_start: 0.7249 (mp) cc_final: 0.6833 (tp) REVERT: AU 50 GLU cc_start: 0.7337 (OUTLIER) cc_final: 0.6573 (mp0) REVERT: AU 73 ASN cc_start: 0.7946 (m-40) cc_final: 0.7513 (t0) REVERT: AU 128 LEU cc_start: 0.8362 (tp) cc_final: 0.7891 (tp) REVERT: AU 134 ARG cc_start: 0.6992 (mtp85) cc_final: 0.6720 (mtt90) REVERT: AW 50 GLU cc_start: 0.7367 (OUTLIER) cc_final: 0.6688 (mp0) REVERT: AY 15 SER cc_start: 0.5836 (t) cc_final: 0.5629 (m) REVERT: AY 26 LEU cc_start: 0.7278 (OUTLIER) cc_final: 0.6904 (tp) REVERT: AY 39 GLN cc_start: 0.7832 (tt0) cc_final: 0.7583 (pt0) REVERT: AY 73 ASN cc_start: 0.8085 (m110) cc_final: 0.7682 (t0) REVERT: AY 127 ASN cc_start: 0.7890 (m-40) cc_final: 0.7584 (t0) REVERT: AY 139 TYR cc_start: 0.6740 (m-80) cc_final: 0.6383 (m-80) REVERT: AY 141 ARG cc_start: 0.6475 (OUTLIER) cc_final: 0.4375 (ttt-90) REVERT: AY 145 GLU cc_start: 0.5788 (OUTLIER) cc_final: 0.4672 (mp0) REVERT: A0 21 ILE cc_start: 0.6809 (OUTLIER) cc_final: 0.6601 (mm) REVERT: A0 26 LEU cc_start: 0.7533 (mp) cc_final: 0.7242 (tp) REVERT: A0 50 GLU cc_start: 0.7428 (OUTLIER) cc_final: 0.6771 (mp0) REVERT: A0 134 ARG cc_start: 0.6837 (mtt90) cc_final: 0.6615 (mpt90) REVERT: A0 139 TYR cc_start: 0.6592 (m-80) cc_final: 0.6344 (m-80) REVERT: A0 141 ARG cc_start: 0.6312 (OUTLIER) cc_final: 0.5848 (ttm-80) REVERT: A2 50 GLU cc_start: 0.7241 (OUTLIER) cc_final: 0.6741 (mp0) REVERT: A2 134 ARG cc_start: 0.6901 (mtt90) cc_final: 0.6607 (mpt90) REVERT: A2 141 ARG cc_start: 0.6788 (OUTLIER) cc_final: 0.5808 (ttt-90) REVERT: A4 26 LEU cc_start: 0.7694 (mt) cc_final: 0.7318 (tt) REVERT: A4 141 ARG cc_start: 0.6430 (OUTLIER) cc_final: 0.5195 (ttt-90) REVERT: A6 48 PHE cc_start: 0.7817 (OUTLIER) cc_final: 0.7547 (t80) REVERT: A6 127 ASN cc_start: 0.8053 (m-40) cc_final: 0.7529 (m110) REVERT: A8 50 GLU cc_start: 0.7318 (tp30) cc_final: 0.7097 (tp30) REVERT: A8 68 LYS cc_start: 0.7397 (ttpp) cc_final: 0.7022 (ttmm) REVERT: A8 139 TYR cc_start: 0.6697 (m-80) cc_final: 0.6444 (m-80) outliers start: 365 outliers final: 283 residues processed: 1621 average time/residue: 0.6093 time to fit residues: 1660.5563 Evaluate side-chains 1665 residues out of total 6615 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 348 poor density : 1317 time to evaluate : 5.343 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 6 THR Chi-restraints excluded: chain A residue 11 VAL Chi-restraints excluded: chain A residue 23 LEU Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 138 SER Chi-restraints excluded: chain A residue 141 ARG Chi-restraints excluded: chain C residue 6 THR Chi-restraints excluded: chain C residue 11 VAL Chi-restraints excluded: chain C residue 13 LEU Chi-restraints excluded: chain C residue 136 THR Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 141 ARG Chi-restraints excluded: chain E residue 6 THR Chi-restraints excluded: chain E residue 92 ARG Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 136 THR Chi-restraints excluded: chain G residue 6 THR Chi-restraints excluded: chain G residue 11 VAL Chi-restraints excluded: chain G residue 31 LEU Chi-restraints excluded: chain G residue 93 ILE Chi-restraints excluded: chain G residue 132 LEU Chi-restraints excluded: chain G residue 136 THR Chi-restraints excluded: chain G residue 141 ARG Chi-restraints excluded: chain I residue 6 THR Chi-restraints excluded: chain I residue 11 VAL Chi-restraints excluded: chain I residue 13 LEU Chi-restraints excluded: chain I residue 31 LEU Chi-restraints excluded: chain I residue 50 GLU Chi-restraints excluded: chain I residue 136 THR Chi-restraints excluded: chain I residue 138 SER Chi-restraints excluded: chain K residue 6 THR Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 23 LEU Chi-restraints excluded: chain K residue 24 ILE Chi-restraints excluded: chain K residue 31 LEU Chi-restraints excluded: chain K residue 93 ILE Chi-restraints excluded: chain K residue 128 LEU Chi-restraints excluded: chain K residue 132 LEU Chi-restraints excluded: chain K residue 136 THR Chi-restraints excluded: chain K residue 138 SER Chi-restraints excluded: chain K residue 141 ARG Chi-restraints excluded: chain M residue 6 THR Chi-restraints excluded: chain M residue 11 VAL Chi-restraints excluded: chain M residue 23 LEU Chi-restraints excluded: chain M residue 31 LEU Chi-restraints excluded: chain M residue 77 ASP Chi-restraints excluded: chain M residue 136 THR Chi-restraints excluded: chain M residue 138 SER Chi-restraints excluded: chain M residue 141 ARG Chi-restraints excluded: chain O residue 6 THR Chi-restraints excluded: chain O residue 11 VAL Chi-restraints excluded: chain O residue 23 LEU Chi-restraints excluded: chain O residue 24 ILE Chi-restraints excluded: chain O residue 77 ASP Chi-restraints excluded: chain O residue 89 THR Chi-restraints excluded: chain O residue 91 ASN Chi-restraints excluded: chain O residue 141 ARG Chi-restraints excluded: chain Q residue 6 THR Chi-restraints excluded: chain Q residue 11 VAL Chi-restraints excluded: chain Q residue 23 LEU Chi-restraints excluded: chain Q residue 24 ILE Chi-restraints excluded: chain Q residue 33 ASN Chi-restraints excluded: chain Q residue 91 ASN Chi-restraints excluded: chain Q residue 136 THR Chi-restraints excluded: chain Q residue 138 SER Chi-restraints excluded: chain Q residue 141 ARG Chi-restraints excluded: chain S residue 6 THR Chi-restraints excluded: chain S residue 11 VAL Chi-restraints excluded: chain S residue 13 LEU Chi-restraints excluded: chain S residue 23 LEU Chi-restraints excluded: chain S residue 91 ASN Chi-restraints excluded: chain S residue 125 ILE Chi-restraints excluded: chain S residue 138 SER Chi-restraints excluded: chain S residue 141 ARG Chi-restraints excluded: chain U residue 6 THR Chi-restraints excluded: chain U residue 11 VAL Chi-restraints excluded: chain U residue 13 LEU Chi-restraints excluded: chain U residue 31 LEU Chi-restraints excluded: chain U residue 58 VAL Chi-restraints excluded: chain U residue 89 THR Chi-restraints excluded: chain U residue 92 ARG Chi-restraints excluded: chain U residue 138 SER Chi-restraints excluded: chain U residue 141 ARG Chi-restraints excluded: chain W residue 6 THR Chi-restraints excluded: chain W residue 11 VAL Chi-restraints excluded: chain W residue 33 ASN Chi-restraints excluded: chain W residue 58 VAL Chi-restraints excluded: chain W residue 89 THR Chi-restraints excluded: chain W residue 125 ILE Chi-restraints excluded: chain W residue 132 LEU Chi-restraints excluded: chain W residue 138 SER Chi-restraints excluded: chain W residue 141 ARG Chi-restraints excluded: chain Y residue 6 THR Chi-restraints excluded: chain Y residue 11 VAL Chi-restraints excluded: chain Y residue 31 LEU Chi-restraints excluded: chain Y residue 119 VAL Chi-restraints excluded: chain Y residue 132 LEU Chi-restraints excluded: chain Y residue 141 ARG Chi-restraints excluded: chain 0 residue 6 THR Chi-restraints excluded: chain 0 residue 21 ILE Chi-restraints excluded: chain 0 residue 31 LEU Chi-restraints excluded: chain 0 residue 89 THR Chi-restraints excluded: chain 0 residue 132 LEU Chi-restraints excluded: chain 0 residue 136 THR Chi-restraints excluded: chain 0 residue 138 SER Chi-restraints excluded: chain 0 residue 141 ARG Chi-restraints excluded: chain 2 residue 11 VAL Chi-restraints excluded: chain 2 residue 58 VAL Chi-restraints excluded: chain 2 residue 136 THR Chi-restraints excluded: chain 2 residue 138 SER Chi-restraints excluded: chain 2 residue 141 ARG Chi-restraints excluded: chain 4 residue 6 THR Chi-restraints excluded: chain 4 residue 21 ILE Chi-restraints excluded: chain 4 residue 31 LEU Chi-restraints excluded: chain 4 residue 77 ASP Chi-restraints excluded: chain 4 residue 132 LEU Chi-restraints excluded: chain 4 residue 136 THR Chi-restraints excluded: chain 4 residue 138 SER Chi-restraints excluded: chain 4 residue 141 ARG Chi-restraints excluded: chain 6 residue 6 THR Chi-restraints excluded: chain 6 residue 11 VAL Chi-restraints excluded: chain 6 residue 21 ILE Chi-restraints excluded: chain 6 residue 31 LEU Chi-restraints excluded: chain 6 residue 119 VAL Chi-restraints excluded: chain 6 residue 141 ARG Chi-restraints excluded: chain 8 residue 6 THR Chi-restraints excluded: chain 8 residue 11 VAL Chi-restraints excluded: chain 8 residue 23 LEU Chi-restraints excluded: chain 8 residue 128 LEU Chi-restraints excluded: chain 8 residue 138 SER Chi-restraints excluded: chain 8 residue 141 ARG Chi-restraints excluded: chain a residue 6 THR Chi-restraints excluded: chain a residue 11 VAL Chi-restraints excluded: chain a residue 31 LEU Chi-restraints excluded: chain a residue 58 VAL Chi-restraints excluded: chain a residue 119 VAL Chi-restraints excluded: chain a residue 132 LEU Chi-restraints excluded: chain a residue 138 SER Chi-restraints excluded: chain c residue 6 THR Chi-restraints excluded: chain c residue 8 SER Chi-restraints excluded: chain c residue 11 VAL Chi-restraints excluded: chain c residue 21 ILE Chi-restraints excluded: chain c residue 58 VAL Chi-restraints excluded: chain c residue 132 LEU Chi-restraints excluded: chain c residue 138 SER Chi-restraints excluded: chain c residue 141 ARG Chi-restraints excluded: chain c residue 145 GLU Chi-restraints excluded: chain e residue 6 THR Chi-restraints excluded: chain e residue 11 VAL Chi-restraints excluded: chain e residue 77 ASP Chi-restraints excluded: chain e residue 119 VAL Chi-restraints excluded: chain e residue 136 THR Chi-restraints excluded: chain e residue 138 SER Chi-restraints excluded: chain e residue 141 ARG Chi-restraints excluded: chain g residue 6 THR Chi-restraints excluded: chain g residue 23 LEU Chi-restraints excluded: chain g residue 58 VAL Chi-restraints excluded: chain g residue 125 ILE Chi-restraints excluded: chain g residue 138 SER Chi-restraints excluded: chain g residue 141 ARG Chi-restraints excluded: chain g residue 145 GLU Chi-restraints excluded: chain i residue 6 THR Chi-restraints excluded: chain i residue 11 VAL Chi-restraints excluded: chain i residue 21 ILE Chi-restraints excluded: chain i residue 23 LEU Chi-restraints excluded: chain i residue 26 LEU Chi-restraints excluded: chain i residue 31 LEU Chi-restraints excluded: chain i residue 58 VAL Chi-restraints excluded: chain i residue 138 SER Chi-restraints excluded: chain i residue 141 ARG Chi-restraints excluded: chain k residue 6 THR Chi-restraints excluded: chain k residue 11 VAL Chi-restraints excluded: chain k residue 21 ILE Chi-restraints excluded: chain k residue 58 VAL Chi-restraints excluded: chain k residue 119 VAL Chi-restraints excluded: chain k residue 125 ILE Chi-restraints excluded: chain k residue 132 LEU Chi-restraints excluded: chain k residue 138 SER Chi-restraints excluded: chain k residue 141 ARG Chi-restraints excluded: chain k residue 145 GLU Chi-restraints excluded: chain m residue 6 THR Chi-restraints excluded: chain m residue 11 VAL Chi-restraints excluded: chain m residue 21 ILE Chi-restraints excluded: chain m residue 58 VAL Chi-restraints excluded: chain m residue 119 VAL Chi-restraints excluded: chain m residue 138 SER Chi-restraints excluded: chain o residue 6 THR Chi-restraints excluded: chain o residue 11 VAL Chi-restraints excluded: chain o residue 13 LEU Chi-restraints excluded: chain o residue 33 ASN Chi-restraints excluded: chain o residue 50 GLU Chi-restraints excluded: chain o residue 58 VAL Chi-restraints excluded: chain o residue 132 LEU Chi-restraints excluded: chain o residue 138 SER Chi-restraints excluded: chain o residue 141 ARG Chi-restraints excluded: chain q residue 6 THR Chi-restraints excluded: chain q residue 11 VAL Chi-restraints excluded: chain q residue 58 VAL Chi-restraints excluded: chain q residue 77 ASP Chi-restraints excluded: chain q residue 132 LEU Chi-restraints excluded: chain q residue 138 SER Chi-restraints excluded: chain s residue 23 LEU Chi-restraints excluded: chain s residue 33 ASN Chi-restraints excluded: chain s residue 58 VAL Chi-restraints excluded: chain s residue 59 THR Chi-restraints excluded: chain s residue 138 SER Chi-restraints excluded: chain s residue 141 ARG Chi-restraints excluded: chain u residue 6 THR Chi-restraints excluded: chain u residue 23 LEU Chi-restraints excluded: chain u residue 33 ASN Chi-restraints excluded: chain u residue 58 VAL Chi-restraints excluded: chain u residue 128 LEU Chi-restraints excluded: chain u residue 138 SER Chi-restraints excluded: chain u residue 141 ARG Chi-restraints excluded: chain w residue 6 THR Chi-restraints excluded: chain w residue 11 VAL Chi-restraints excluded: chain w residue 23 LEU Chi-restraints excluded: chain w residue 77 ASP Chi-restraints excluded: chain w residue 138 SER Chi-restraints excluded: chain w residue 141 ARG Chi-restraints excluded: chain y residue 11 VAL Chi-restraints excluded: chain y residue 58 VAL Chi-restraints excluded: chain y residue 126 ASN Chi-restraints excluded: chain y residue 138 SER Chi-restraints excluded: chain AA residue 6 THR Chi-restraints excluded: chain AA residue 11 VAL Chi-restraints excluded: chain AA residue 58 VAL Chi-restraints excluded: chain AA residue 77 ASP Chi-restraints excluded: chain AA residue 138 SER Chi-restraints excluded: chain AC residue 6 THR Chi-restraints excluded: chain AC residue 11 VAL Chi-restraints excluded: chain AC residue 58 VAL Chi-restraints excluded: chain AC residue 126 ASN Chi-restraints excluded: chain AC residue 138 SER Chi-restraints excluded: chain AC residue 141 ARG Chi-restraints excluded: chain AE residue 6 THR Chi-restraints excluded: chain AE residue 11 VAL Chi-restraints excluded: chain AE residue 21 ILE Chi-restraints excluded: chain AE residue 23 LEU Chi-restraints excluded: chain AE residue 50 GLU Chi-restraints excluded: chain AE residue 136 THR Chi-restraints excluded: chain AE residue 138 SER Chi-restraints excluded: chain AE residue 141 ARG Chi-restraints excluded: chain AE residue 145 GLU Chi-restraints excluded: chain AG residue 6 THR Chi-restraints excluded: chain AG residue 11 VAL Chi-restraints excluded: chain AG residue 26 LEU Chi-restraints excluded: chain AG residue 50 GLU Chi-restraints excluded: chain AG residue 57 GLN Chi-restraints excluded: chain AG residue 58 VAL Chi-restraints excluded: chain AG residue 119 VAL Chi-restraints excluded: chain AG residue 138 SER Chi-restraints excluded: chain AG residue 141 ARG Chi-restraints excluded: chain AI residue 6 THR Chi-restraints excluded: chain AI residue 50 GLU Chi-restraints excluded: chain AI residue 126 ASN Chi-restraints excluded: chain AI residue 138 SER Chi-restraints excluded: chain AI residue 141 ARG Chi-restraints excluded: chain AK residue 6 THR Chi-restraints excluded: chain AK residue 50 GLU Chi-restraints excluded: chain AK residue 119 VAL Chi-restraints excluded: chain AK residue 132 LEU Chi-restraints excluded: chain AK residue 136 THR Chi-restraints excluded: chain AK residue 138 SER Chi-restraints excluded: chain AM residue 6 THR Chi-restraints excluded: chain AM residue 8 SER Chi-restraints excluded: chain AM residue 11 VAL Chi-restraints excluded: chain AM residue 50 GLU Chi-restraints excluded: chain AM residue 58 VAL Chi-restraints excluded: chain AM residue 59 THR Chi-restraints excluded: chain AM residue 77 ASP Chi-restraints excluded: chain AM residue 136 THR Chi-restraints excluded: chain AM residue 138 SER Chi-restraints excluded: chain AM residue 141 ARG Chi-restraints excluded: chain AO residue 6 THR Chi-restraints excluded: chain AO residue 11 VAL Chi-restraints excluded: chain AO residue 50 GLU Chi-restraints excluded: chain AO residue 77 ASP Chi-restraints excluded: chain AO residue 136 THR Chi-restraints excluded: chain AO residue 138 SER Chi-restraints excluded: chain AO residue 141 ARG Chi-restraints excluded: chain AQ residue 6 THR Chi-restraints excluded: chain AQ residue 11 VAL Chi-restraints excluded: chain AQ residue 33 ASN Chi-restraints excluded: chain AQ residue 50 GLU Chi-restraints excluded: chain AQ residue 77 ASP Chi-restraints excluded: chain AQ residue 136 THR Chi-restraints excluded: chain AQ residue 138 SER Chi-restraints excluded: chain AQ residue 145 GLU Chi-restraints excluded: chain AS residue 6 THR Chi-restraints excluded: chain AS residue 11 VAL Chi-restraints excluded: chain AS residue 21 ILE Chi-restraints excluded: chain AS residue 58 VAL Chi-restraints excluded: chain AS residue 76 LEU Chi-restraints excluded: chain AS residue 77 ASP Chi-restraints excluded: chain AS residue 136 THR Chi-restraints excluded: chain AS residue 138 SER Chi-restraints excluded: chain AU residue 33 ASN Chi-restraints excluded: chain AU residue 50 GLU Chi-restraints excluded: chain AU residue 58 VAL Chi-restraints excluded: chain AU residue 59 THR Chi-restraints excluded: chain AU residue 76 LEU Chi-restraints excluded: chain AU residue 77 ASP Chi-restraints excluded: chain AU residue 138 SER Chi-restraints excluded: chain AW residue 8 SER Chi-restraints excluded: chain AW residue 11 VAL Chi-restraints excluded: chain AW residue 50 GLU Chi-restraints excluded: chain AW residue 59 THR Chi-restraints excluded: chain AW residue 77 ASP Chi-restraints excluded: chain AW residue 119 VAL Chi-restraints excluded: chain AW residue 136 THR Chi-restraints excluded: chain AW residue 138 SER Chi-restraints excluded: chain AY residue 6 THR Chi-restraints excluded: chain AY residue 8 SER Chi-restraints excluded: chain AY residue 23 LEU Chi-restraints excluded: chain AY residue 26 LEU Chi-restraints excluded: chain AY residue 58 VAL Chi-restraints excluded: chain AY residue 136 THR Chi-restraints excluded: chain AY residue 138 SER Chi-restraints excluded: chain AY residue 141 ARG Chi-restraints excluded: chain AY residue 145 GLU Chi-restraints excluded: chain A0 residue 21 ILE Chi-restraints excluded: chain A0 residue 23 LEU Chi-restraints excluded: chain A0 residue 50 GLU Chi-restraints excluded: chain A0 residue 77 ASP Chi-restraints excluded: chain A0 residue 132 LEU Chi-restraints excluded: chain A0 residue 138 SER Chi-restraints excluded: chain A0 residue 141 ARG Chi-restraints excluded: chain A2 residue 8 SER Chi-restraints excluded: chain A2 residue 50 GLU Chi-restraints excluded: chain A2 residue 127 ASN Chi-restraints excluded: chain A2 residue 138 SER Chi-restraints excluded: chain A2 residue 141 ARG Chi-restraints excluded: chain A4 residue 6 THR Chi-restraints excluded: chain A4 residue 8 SER Chi-restraints excluded: chain A4 residue 11 VAL Chi-restraints excluded: chain A4 residue 77 ASP Chi-restraints excluded: chain A4 residue 138 SER Chi-restraints excluded: chain A4 residue 141 ARG Chi-restraints excluded: chain A6 residue 6 THR Chi-restraints excluded: chain A6 residue 11 VAL Chi-restraints excluded: chain A6 residue 48 PHE Chi-restraints excluded: chain A6 residue 58 VAL Chi-restraints excluded: chain A6 residue 136 THR Chi-restraints excluded: chain A6 residue 138 SER Chi-restraints excluded: chain A8 residue 23 LEU Chi-restraints excluded: chain A8 residue 136 THR Chi-restraints excluded: chain A8 residue 138 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 735 random chunks: chunk 463 optimal weight: 8.9990 chunk 621 optimal weight: 7.9990 chunk 178 optimal weight: 2.9990 chunk 537 optimal weight: 10.0000 chunk 86 optimal weight: 0.9980 chunk 162 optimal weight: 2.9990 chunk 584 optimal weight: 1.9990 chunk 244 optimal weight: 0.9990 chunk 599 optimal weight: 10.0000 chunk 73 optimal weight: 0.2980 chunk 107 optimal weight: 0.9990 overall best weight: 1.0586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 29 ASN E 29 ASN ** K 34 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 29 ASN Q 91 ASN S 91 ASN U 29 ASN Y 47 GLN 4 73 ASN 6 45 GLN a 39 GLN a 45 GLN ** g 38 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 25 ASN s 39 GLN u 57 GLN u 73 ASN AA 45 GLN AE 34 GLN AE 127 ASN AG 34 GLN AI 34 GLN AI 73 ASN AK 34 GLN AM 73 ASN ** AO 73 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** AW 127 ASN A0 73 ASN A2 127 ASN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3755 r_free = 0.3755 target = 0.147323 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 53)----------------| | r_work = 0.3590 r_free = 0.3590 target = 0.135158 restraints weight = 112327.178| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 41)----------------| | r_work = 0.3618 r_free = 0.3618 target = 0.137222 restraints weight = 73158.482| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.3638 r_free = 0.3638 target = 0.138683 restraints weight = 53881.886| |-----------------------------------------------------------------------------| r_work (final): 0.3638 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6631 moved from start: 0.7888 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 63945 Z= 0.190 Angle : 0.659 16.057 88004 Z= 0.325 Chirality : 0.041 0.196 10437 Planarity : 0.004 0.061 10878 Dihedral : 12.010 84.447 10094 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 13.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.16 % Favored : 95.84 % Rotamer: Outliers : 4.93 % Allowed : 24.05 % Favored : 71.02 % 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: -1.88 (0.09), residues: 7399 helix: -0.42 (0.08), residues: 4067 sheet: None (None), residues: 0 loop : -2.32 (0.10), residues: 3332 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP U 17 PHE 0.017 0.001 PHE 0 67 TYR 0.019 0.001 TYR i 72 ARG 0.009 0.000 ARG E 41 =============================================================================== Job complete usr+sys time: 25047.63 seconds wall clock time: 427 minutes 43.12 seconds (25663.12 seconds total)