Starting phenix.real_space_refine on Tue Jun 17 18:47:16 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9d70_46599/06_2025/9d70_46599.cif Found real_map, /net/cci-nas-00/data/ceres_data/9d70_46599/06_2025/9d70_46599.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9d70_46599/06_2025/9d70_46599.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9d70_46599/06_2025/9d70_46599.map" model { file = "/net/cci-nas-00/data/ceres_data/9d70_46599/06_2025/9d70_46599.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9d70_46599/06_2025/9d70_46599.cif" } resolution = 3.3 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.026 sd= 0.373 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: 3 Type Number sf(0) Gaussians C 15840 2.51 5 N 2160 2.21 5 O 2880 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 240 residue(s): 0.05s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 20880 Number of models: 1 Model: "" Number of chains: 3 Chain: "BD" Number of atoms: 82 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 82 Unusual residues: {'OG9': 1} Classifications: {'peptide': 6, 'undetermined': 1} Link IDs: {'TRANS': 5, None: 1} Not linked: pdbres="OG9BD 1 " pdbres="GLUBD 2 " Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'OG9:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "BE" Number of atoms: 73 Number of conformers: 1 Conformer: "" Number of residues, atoms: 7, 73 Unusual residues: {'OG9': 1} Classifications: {'peptide': 6, 'undetermined': 1} Link IDs: {'TRANS': 5, None: 1} Not linked: pdbres="OG9BE 1 " pdbres="LYSBE 2 " Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'OG9:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "BE" Number of atoms: 19 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 19 Unusual residues: {'OG9': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Unresolved non-hydrogen dihedrals: 1 Planarities with less than four sites: {'OG9:plan-2': 1} Unresolved non-hydrogen planarities: 1 Restraints were copied for chains: BF, BB, BL, BN, BH, BJ, BT, BV, BP, BR, BX, BZ, A1, CP, D, H, L, P, T, X, d, h, l, p, B7, t, B3, x, B9, A9, B5, 3, 7, ED, E5, E7, E1, E3, B1, EL, C, EN, EH, EJ, EF, EB, EZ, ET, A5, EP, ER, EX, EV, C9, C3, C1, C7, C5, CJ, CN, F, CB, J, CF, N, CZ, R, V, CR, Z, CV, CT, b, f, j, n, CD, r, v, z, DN, DL, DJ, DH, DF, DD, DB, CH, DZ, DX, DV, DT, DR, DP, CL, 1, A3, 5, A7, 9, AB, AD, AF, AH, AJ, AL, AN, AP, AR, AT, AV, AX, AZ, CX, D9, D7, D5, D3, D1, BG, BA, BC, BM, BO, BI, BK, BU, BW, BQ, BS, BY, C8, 0, 4, 8, E0, B4, B6, B0, B2, E2, B8, A, E, EK, EO, AI, E4, E6, EG, EM, EI, G, EE, M, K, EA, O, S, EY, EC, W, EU, EW, EQ, ES, AQ, c, g, k, o, s, w, U, AY, 2, 6, C2, C0, C6, C4, CK, CI, B, CO, CM, CC, CA, CG, CE, CY, CS, CQ, CW, CU, D6, DO, DM, DK, DI, DG, DE, DC, DA, DY, DW, DU, DS, DQ, A0, A2, A4, A6, A8, AA, AC, AE, AG, I, AK, AM, AO, Q, AS, AU, AW, Y, a, e, i, m, q, u, D8, y, D4, D2, D0 Time building chain proxies: 6.51, per 1000 atoms: 0.31 Number of scatterers: 20880 At special positions: 0 Unit cell: (80.25, 80.25, 295.32, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 3 Type Number sf(0) O 2880 8.00 N 2160 7.00 C 15840 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=240, symmetry=0 Number of additional bonds: simple=240, symmetry=0 Coordination: Other bonds: Time building additional restraints: 5.79 Conformation dependent library (CDL) restraints added in 1.2 seconds 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2880 Finding SS restraints... running ksdssp... Secondary structure from input PDB file: 0 helices and 0 sheets defined 0.0% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.35 Creating SS restraints... No hydrogen bonds 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: 0.01 Time building geometry restraints manager: 6.76 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.29: 2520 1.29 - 1.35: 1200 1.35 - 1.41: 8256 1.41 - 1.47: 2544 1.47 - 1.54: 7560 Bond restraints: 22080 Sorted by residual: bond pdb=" C16 OG9EU 101 " pdb=" C17 OG9EU 101 " ideal model delta sigma weight residual 1.423 1.386 0.037 2.00e-02 2.50e+03 3.47e+00 bond pdb=" C16 OG9BI 101 " pdb=" C17 OG9BI 101 " ideal model delta sigma weight residual 1.423 1.386 0.037 2.00e-02 2.50e+03 3.47e+00 bond pdb=" C16 OG9CO 101 " pdb=" C17 OG9CO 101 " ideal model delta sigma weight residual 1.423 1.386 0.037 2.00e-02 2.50e+03 3.44e+00 bond pdb=" C16 OG9 4 101 " pdb=" C17 OG9 4 101 " ideal model delta sigma weight residual 1.423 1.386 0.037 2.00e-02 2.50e+03 3.44e+00 bond pdb=" C16 OG9 k 101 " pdb=" C17 OG9 k 101 " ideal model delta sigma weight residual 1.423 1.386 0.037 2.00e-02 2.50e+03 3.43e+00 ... (remaining 22075 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.20: 20806 1.20 - 2.40: 6998 2.40 - 3.60: 1356 3.60 - 4.81: 120 4.81 - 6.01: 240 Bond angle restraints: 29520 Sorted by residual: angle pdb=" CA TYRDN 5 " pdb=" CB TYRDN 5 " pdb=" CG TYRDN 5 " ideal model delta sigma weight residual 113.90 119.91 -6.01 1.80e+00 3.09e-01 1.11e+01 angle pdb=" CA TYRAB 5 " pdb=" CB TYRAB 5 " pdb=" CG TYRAB 5 " ideal model delta sigma weight residual 113.90 119.91 -6.01 1.80e+00 3.09e-01 1.11e+01 angle pdb=" CA TYRD5 5 " pdb=" CB TYRD5 5 " pdb=" CG TYRD5 5 " ideal model delta sigma weight residual 113.90 119.89 -5.99 1.80e+00 3.09e-01 1.11e+01 angle pdb=" CA TYRAT 5 " pdb=" CB TYRAT 5 " pdb=" CG TYRAT 5 " ideal model delta sigma weight residual 113.90 119.89 -5.99 1.80e+00 3.09e-01 1.11e+01 angle pdb=" CA TYREX 5 " pdb=" CB TYREX 5 " pdb=" CG TYREX 5 " ideal model delta sigma weight residual 113.90 119.89 -5.99 1.80e+00 3.09e-01 1.11e+01 ... (remaining 29515 not shown) Histogram of dihedral angle deviations from ideal: 0.02 - 10.71: 6240 10.71 - 21.39: 1920 21.39 - 32.08: 1080 32.08 - 42.77: 480 42.77 - 53.46: 480 Dihedral angle restraints: 10200 sinusoidal: 5760 harmonic: 4440 Sorted by residual: dihedral pdb=" CA GLU h 4 " pdb=" C GLU h 4 " pdb=" N TYR h 5 " pdb=" CA TYR h 5 " ideal model delta harmonic sigma weight residual 180.00 151.90 28.10 0 5.00e+00 4.00e-02 3.16e+01 dihedral pdb=" CA GLUC1 4 " pdb=" C GLUC1 4 " pdb=" N TYRC1 5 " pdb=" CA TYRC1 5 " ideal model delta harmonic sigma weight residual 180.00 151.90 28.10 0 5.00e+00 4.00e-02 3.16e+01 dihedral pdb=" CA GLUAR 4 " pdb=" C GLUAR 4 " pdb=" N TYRAR 5 " pdb=" CA TYRAR 5 " ideal model delta harmonic sigma weight residual 180.00 151.91 28.09 0 5.00e+00 4.00e-02 3.16e+01 ... (remaining 10197 not shown) Histogram of chiral volume deviations from ideal: 0.011 - 0.045: 840 0.045 - 0.078: 360 0.078 - 0.112: 0 0.112 - 0.146: 0 0.146 - 0.180: 240 Chirality restraints: 1440 Sorted by residual: chirality pdb=" CA TYRA1 3 " pdb=" N TYRA1 3 " pdb=" C TYRA1 3 " pdb=" CB TYRA1 3 " both_signs ideal model delta sigma weight residual False 2.51 2.69 -0.18 2.00e-01 2.50e+01 8.06e-01 chirality pdb=" CA TYRED 3 " pdb=" N TYRED 3 " pdb=" C TYRED 3 " pdb=" CB TYRED 3 " both_signs ideal model delta sigma weight residual False 2.51 2.69 -0.18 2.00e-01 2.50e+01 8.06e-01 chirality pdb=" CA TYRDB 3 " pdb=" N TYRDB 3 " pdb=" C TYRDB 3 " pdb=" CB TYRDB 3 " both_signs ideal model delta sigma weight residual False 2.51 2.69 -0.18 2.00e-01 2.50e+01 8.02e-01 ... (remaining 1437 not shown) Planarity restraints: 2280 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYRBZ 3 " -0.016 2.00e-02 2.50e+03 2.30e-02 1.06e+01 pdb=" CG TYRBZ 3 " 0.051 2.00e-02 2.50e+03 pdb=" CD1 TYRBZ 3 " -0.030 2.00e-02 2.50e+03 pdb=" CD2 TYRBZ 3 " -0.014 2.00e-02 2.50e+03 pdb=" CE1 TYRBZ 3 " 0.016 2.00e-02 2.50e+03 pdb=" CE2 TYRBZ 3 " -0.001 2.00e-02 2.50e+03 pdb=" CZ TYRBZ 3 " -0.003 2.00e-02 2.50e+03 pdb=" OH TYRBZ 3 " -0.004 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYR F 3 " -0.016 2.00e-02 2.50e+03 2.30e-02 1.06e+01 pdb=" CG TYR F 3 " 0.051 2.00e-02 2.50e+03 pdb=" CD1 TYR F 3 " -0.030 2.00e-02 2.50e+03 pdb=" CD2 TYR F 3 " -0.014 2.00e-02 2.50e+03 pdb=" CE1 TYR F 3 " 0.016 2.00e-02 2.50e+03 pdb=" CE2 TYR F 3 " -0.001 2.00e-02 2.50e+03 pdb=" CZ TYR F 3 " -0.003 2.00e-02 2.50e+03 pdb=" OH TYR F 3 " -0.004 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TYREF 3 " -0.015 2.00e-02 2.50e+03 2.30e-02 1.06e+01 pdb=" CG TYREF 3 " 0.051 2.00e-02 2.50e+03 pdb=" CD1 TYREF 3 " -0.030 2.00e-02 2.50e+03 pdb=" CD2 TYREF 3 " -0.014 2.00e-02 2.50e+03 pdb=" CE1 TYREF 3 " 0.016 2.00e-02 2.50e+03 pdb=" CE2 TYREF 3 " -0.000 2.00e-02 2.50e+03 pdb=" CZ TYREF 3 " -0.003 2.00e-02 2.50e+03 pdb=" OH TYREF 3 " -0.004 2.00e-02 2.50e+03 ... (remaining 2277 not shown) Histogram of nonbonded interaction distances: 2.36 - 2.87: 10310 2.87 - 3.38: 14116 3.38 - 3.89: 37750 3.89 - 4.39: 51096 4.39 - 4.90: 80034 Nonbonded interactions: 193306 Sorted by model distance: nonbonded pdb=" N GLU R 2 " pdb=" OE1 GLU R 2 " model vdw 2.364 3.120 nonbonded pdb=" N GLUCB 2 " pdb=" OE1 GLUCB 2 " model vdw 2.364 3.120 nonbonded pdb=" N GLU D 2 " pdb=" OE1 GLU D 2 " model vdw 2.364 3.120 nonbonded pdb=" N GLUBX 2 " pdb=" OE1 GLUBX 2 " model vdw 2.364 3.120 nonbonded pdb=" N GLUCJ 2 " pdb=" OE1 GLUCJ 2 " model vdw 2.364 3.120 ... (remaining 193301 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: 0.23 Found NCS groups: ncs_group { reference = chain 'BD' selection = chain 'BF' selection = chain 'BB' selection = chain 'BL' selection = chain 'BN' selection = chain 'BH' selection = chain 'BJ' selection = chain 'BT' selection = chain 'BV' selection = chain 'BP' selection = chain 'BR' selection = chain 'BX' selection = chain 'BZ' selection = chain 'A1' selection = chain 'CP' selection = chain 'D' selection = chain 'H' selection = chain 'L' selection = chain 'P' selection = chain 'T' selection = chain 'X' selection = chain 'd' selection = chain 'h' selection = chain 'l' selection = chain 'p' selection = chain 'B7' selection = chain 't' selection = chain 'B3' selection = chain 'x' selection = chain 'B9' selection = chain 'A9' selection = chain 'B5' selection = chain '3' selection = chain '7' selection = chain 'ED' selection = chain 'E5' selection = chain 'E7' selection = chain 'E1' selection = chain 'E3' selection = chain 'B1' selection = chain 'EL' selection = chain 'C' selection = chain 'EN' selection = chain 'EH' selection = chain 'EJ' selection = chain 'EF' selection = chain 'EB' selection = chain 'EZ' selection = chain 'ET' selection = chain 'A5' selection = chain 'EP' selection = chain 'ER' selection = chain 'EX' selection = chain 'EV' selection = chain 'C9' selection = chain 'C3' selection = chain 'C1' selection = chain 'C7' selection = chain 'C5' selection = chain 'CJ' selection = chain 'CN' selection = chain 'F' selection = chain 'CB' selection = chain 'J' selection = chain 'CF' selection = chain 'N' selection = chain 'CZ' selection = chain 'R' selection = chain 'V' selection = chain 'CR' selection = chain 'Z' selection = chain 'CV' selection = chain 'CT' selection = chain 'b' selection = chain 'f' selection = chain 'j' selection = chain 'n' selection = chain 'CD' selection = chain 'r' selection = chain 'v' selection = chain 'z' selection = chain 'DN' selection = chain 'DL' selection = chain 'DJ' selection = chain 'DH' selection = chain 'DF' selection = chain 'DD' selection = chain 'DB' selection = chain 'CH' selection = chain 'DZ' selection = chain 'DX' selection = chain 'DV' selection = chain 'DT' selection = chain 'DR' selection = chain 'DP' selection = chain 'CL' selection = chain '1' selection = chain 'A3' selection = chain '5' selection = chain 'A7' selection = chain '9' selection = chain 'AB' selection = chain 'AD' selection = chain 'AF' selection = chain '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 'CX' selection = chain 'D9' selection = chain 'D7' selection = chain 'D5' selection = chain 'D3' selection = chain 'D1' } ncs_group { reference = chain 'BE' selection = chain 'BG' selection = chain 'BA' selection = chain 'BC' selection = chain 'BM' selection = chain 'BO' selection = chain 'BI' selection = chain 'BK' selection = chain 'BU' selection = chain 'BW' selection = chain 'BQ' selection = chain 'BS' selection = chain 'BY' selection = chain 'C8' selection = chain '0' selection = chain '4' selection = chain '8' selection = chain 'E0' selection = chain 'B4' selection = chain 'B6' selection = chain 'B0' selection = chain 'B2' selection = chain 'E2' selection = chain 'B8' selection = chain 'A' selection = chain 'E' selection = chain 'EK' selection = chain 'EO' selection = chain 'AI' selection = chain 'E4' selection = chain 'E6' selection = chain 'EG' selection = chain 'EM' selection = chain 'EI' selection = chain 'G' selection = chain 'EE' selection = chain 'M' selection = chain 'K' selection = chain 'EA' selection = chain 'O' selection = chain 'S' selection = chain 'EY' selection = chain 'EC' selection = chain 'W' selection = chain 'EU' selection = chain 'EW' selection = chain 'EQ' selection = chain 'ES' selection = chain 'AQ' selection = chain 'c' selection = chain 'g' selection = chain 'k' selection = chain 'o' selection = chain 's' selection = chain 'w' selection = chain 'U' selection = chain 'AY' selection = chain '2' selection = chain '6' selection = chain 'C2' selection = chain 'C0' selection = chain 'C6' selection = chain 'C4' selection = chain 'CK' selection = chain 'CI' selection = chain 'B' selection = chain 'CO' selection = chain 'CM' selection = chain 'CC' selection = chain 'CA' selection = chain 'CG' selection = chain 'CE' selection = chain 'CY' selection = chain 'CS' selection = chain 'CQ' selection = chain 'CW' selection = chain 'CU' selection = chain 'D6' selection = chain 'DO' selection = chain 'DM' selection = chain 'DK' selection = chain 'DI' selection = chain 'DG' selection = chain 'DE' selection = chain 'DC' selection = chain 'DA' selection = chain 'DY' selection = chain 'DW' selection = chain 'DU' selection = chain 'DS' selection = chain 'DQ' 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 'I' selection = chain 'AK' selection = chain 'AM' selection = chain 'AO' selection = chain 'Q' selection = chain 'AS' selection = chain 'AU' selection = chain 'AW' selection = chain 'Y' selection = chain 'a' selection = chain 'e' selection = chain 'i' selection = chain 'm' selection = chain 'q' selection = chain 'u' selection = chain 'D8' selection = chain 'y' selection = chain 'D4' selection = chain 'D2' selection = chain 'D0' } 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 individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.750 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: 0.030 Extract box with map and model: 1.190 Check model and map are aligned: 0.220 Set scattering table: 0.270 Process input model: 32.540 Find NCS groups from input model: 0.480 Set up NCS constraints: 0.550 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:3.200 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 44.240 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7939 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 : 0.013 0.037 22320 Z= 0.662 Angle : 1.283 6.008 29520 Z= 0.597 Chirality : 0.078 0.180 1440 Planarity : 0.007 0.023 2280 Dihedral : 21.059 53.458 7320 Min Nonbonded Distance : 2.364 Molprobity Statistics. All-atom Clashscore : 31.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % 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: -4.81 (0.20), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -3.66 (0.15), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.051 0.010 TYRBZ 3 Details of bonding type rmsd covalent geometry : bond 0.01324 (22080) covalent geometry : angle 1.28266 (29520) Misc. bond : bond 0.00076 ( 240) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1216 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1216 time to evaluate : 2.482 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 2 GLU cc_start: 0.8779 (pm20) cc_final: 0.8536 (pm20) REVERT: C 3 TYR cc_start: 0.8790 (t80) cc_final: 0.7733 (t80) REVERT: C 6 GLU cc_start: 0.7588 (tm-30) cc_final: 0.7384 (tm-30) REVERT: A 6 LYS cc_start: 0.9178 (tptm) cc_final: 0.8797 (pttm) REVERT: D 3 TYR cc_start: 0.8730 (t80) cc_final: 0.7912 (t80) REVERT: F 2 GLU cc_start: 0.8802 (pm20) cc_final: 0.8541 (pm20) REVERT: F 3 TYR cc_start: 0.8809 (t80) cc_final: 0.7927 (t80) REVERT: H 3 TYR cc_start: 0.8857 (t80) cc_final: 0.7777 (t80) REVERT: I 7 LYS cc_start: 0.9300 (tptm) cc_final: 0.8986 (tppt) REVERT: J 3 TYR cc_start: 0.8909 (t80) cc_final: 0.7905 (t80) REVERT: J 5 TYR cc_start: 0.7242 (m-80) cc_final: 0.6954 (m-10) REVERT: K 7 LYS cc_start: 0.9194 (tptm) cc_final: 0.8975 (tppt) REVERT: L 2 GLU cc_start: 0.8809 (pm20) cc_final: 0.8483 (pm20) REVERT: L 3 TYR cc_start: 0.8916 (t80) cc_final: 0.8552 (t80) REVERT: N 2 GLU cc_start: 0.8779 (pm20) cc_final: 0.8256 (pm20) REVERT: N 3 TYR cc_start: 0.8914 (t80) cc_final: 0.8245 (t80) REVERT: N 6 GLU cc_start: 0.7495 (tm-30) cc_final: 0.6680 (tm-30) REVERT: P 3 TYR cc_start: 0.8870 (t80) cc_final: 0.8111 (t80) REVERT: P 5 TYR cc_start: 0.6937 (m-80) cc_final: 0.6628 (m-80) REVERT: R 3 TYR cc_start: 0.8974 (t80) cc_final: 0.8380 (t80) REVERT: R 6 GLU cc_start: 0.7687 (tm-30) cc_final: 0.7419 (tm-30) REVERT: T 2 GLU cc_start: 0.8732 (pm20) cc_final: 0.8531 (pm20) REVERT: T 3 TYR cc_start: 0.8874 (t80) cc_final: 0.8003 (t80) REVERT: V 2 GLU cc_start: 0.8836 (pm20) cc_final: 0.8607 (pm20) REVERT: V 3 TYR cc_start: 0.8890 (t80) cc_final: 0.7758 (t80) REVERT: W 4 LYS cc_start: 0.9237 (tttm) cc_final: 0.8983 (tttm) REVERT: X 2 GLU cc_start: 0.8786 (pm20) cc_final: 0.8563 (pm20) REVERT: X 3 TYR cc_start: 0.8851 (t80) cc_final: 0.7520 (t80) REVERT: X 6 GLU cc_start: 0.7736 (tm-30) cc_final: 0.7026 (tm-30) REVERT: Z 2 GLU cc_start: 0.8741 (pm20) cc_final: 0.8470 (pm20) REVERT: Z 3 TYR cc_start: 0.8826 (t80) cc_final: 0.8024 (t80) REVERT: 0 7 LYS cc_start: 0.9318 (tptm) cc_final: 0.8957 (tppt) REVERT: 1 2 GLU cc_start: 0.8813 (pm20) cc_final: 0.8444 (pm20) REVERT: 1 3 TYR cc_start: 0.8967 (t80) cc_final: 0.8160 (t80) REVERT: 3 2 GLU cc_start: 0.8766 (pm20) cc_final: 0.8420 (pm20) REVERT: 3 3 TYR cc_start: 0.8875 (t80) cc_final: 0.7925 (t80) REVERT: 5 2 GLU cc_start: 0.8798 (pm20) cc_final: 0.8596 (pm20) REVERT: 5 3 TYR cc_start: 0.8824 (t80) cc_final: 0.8404 (t80) REVERT: 7 2 GLU cc_start: 0.8814 (pm20) cc_final: 0.8377 (pm20) REVERT: 7 3 TYR cc_start: 0.8888 (t80) cc_final: 0.7649 (t80) REVERT: 7 6 GLU cc_start: 0.7620 (tm-30) cc_final: 0.6952 (tm-30) REVERT: 8 7 LYS cc_start: 0.9256 (tptm) cc_final: 0.8860 (tppt) REVERT: 9 2 GLU cc_start: 0.8799 (pm20) cc_final: 0.8453 (pm20) REVERT: 9 3 TYR cc_start: 0.8893 (t80) cc_final: 0.8017 (t80) REVERT: 9 5 TYR cc_start: 0.7206 (m-80) cc_final: 0.6812 (m-10) REVERT: b 3 TYR cc_start: 0.8962 (t80) cc_final: 0.7923 (t80) REVERT: d 2 GLU cc_start: 0.8736 (pm20) cc_final: 0.8328 (pm20) REVERT: d 3 TYR cc_start: 0.9015 (t80) cc_final: 0.8112 (t80) REVERT: f 2 GLU cc_start: 0.8817 (pm20) cc_final: 0.8540 (pm20) REVERT: f 3 TYR cc_start: 0.8866 (t80) cc_final: 0.8386 (t80) REVERT: g 7 LYS cc_start: 0.9302 (tptm) cc_final: 0.9082 (tppt) REVERT: h 2 GLU cc_start: 0.8814 (pm20) cc_final: 0.8552 (pm20) REVERT: h 3 TYR cc_start: 0.8964 (t80) cc_final: 0.7818 (t80) REVERT: h 6 GLU cc_start: 0.7674 (tm-30) cc_final: 0.7143 (tm-30) REVERT: i 7 LYS cc_start: 0.9279 (tptm) cc_final: 0.9035 (tppt) REVERT: j 3 TYR cc_start: 0.8867 (t80) cc_final: 0.7970 (t80) REVERT: k 7 LYS cc_start: 0.9195 (tptm) cc_final: 0.8854 (tppt) REVERT: l 3 TYR cc_start: 0.8961 (t80) cc_final: 0.7955 (t80) REVERT: n 2 GLU cc_start: 0.8718 (pm20) cc_final: 0.8451 (pm20) REVERT: n 3 TYR cc_start: 0.8792 (t80) cc_final: 0.8107 (t80) REVERT: p 3 TYR cc_start: 0.8935 (t80) cc_final: 0.7836 (t80) REVERT: p 5 TYR cc_start: 0.7198 (m-80) cc_final: 0.6652 (m-80) REVERT: r 2 GLU cc_start: 0.8748 (pm20) cc_final: 0.8441 (pm20) REVERT: r 3 TYR cc_start: 0.8826 (t80) cc_final: 0.7929 (t80) REVERT: r 6 GLU cc_start: 0.7448 (tm-30) cc_final: 0.6384 (tm-30) REVERT: t 2 GLU cc_start: 0.8745 (pm20) cc_final: 0.8439 (pm20) REVERT: t 3 TYR cc_start: 0.8931 (t80) cc_final: 0.8217 (t80) REVERT: v 2 GLU cc_start: 0.8798 (pm20) cc_final: 0.8505 (pm20) REVERT: v 3 TYR cc_start: 0.8890 (t80) cc_final: 0.7985 (t80) REVERT: x 2 GLU cc_start: 0.8735 (pm20) cc_final: 0.8353 (pm20) REVERT: x 3 TYR cc_start: 0.8908 (t80) cc_final: 0.8196 (t80) REVERT: x 6 GLU cc_start: 0.7673 (tm-30) cc_final: 0.7022 (tm-30) REVERT: z 3 TYR cc_start: 0.8907 (t80) cc_final: 0.8311 (t80) REVERT: z 5 TYR cc_start: 0.7114 (m-80) cc_final: 0.6549 (m-80) REVERT: AB 2 GLU cc_start: 0.8809 (pm20) cc_final: 0.8573 (pm20) REVERT: AB 3 TYR cc_start: 0.8865 (t80) cc_final: 0.8026 (t80) REVERT: AC 7 LYS cc_start: 0.9191 (tptm) cc_final: 0.8898 (tppt) REVERT: AD 2 GLU cc_start: 0.8828 (pm20) cc_final: 0.8615 (pm20) REVERT: AD 3 TYR cc_start: 0.8853 (t80) cc_final: 0.8014 (t80) REVERT: AF 2 GLU cc_start: 0.8784 (pm20) cc_final: 0.8502 (pm20) REVERT: AF 3 TYR cc_start: 0.8949 (t80) cc_final: 0.7661 (t80) REVERT: AH 2 GLU cc_start: 0.8851 (pm20) cc_final: 0.8525 (pm20) REVERT: AH 3 TYR cc_start: 0.9002 (t80) cc_final: 0.8340 (t80) REVERT: AJ 2 GLU cc_start: 0.8793 (pm20) cc_final: 0.8481 (pm20) REVERT: AJ 3 TYR cc_start: 0.8826 (t80) cc_final: 0.7858 (t80) REVERT: AJ 6 GLU cc_start: 0.7689 (tm-30) cc_final: 0.7392 (tm-30) REVERT: AK 7 LYS cc_start: 0.9327 (tptm) cc_final: 0.9032 (tppt) REVERT: AL 3 TYR cc_start: 0.8851 (t80) cc_final: 0.8014 (t80) REVERT: AL 6 GLU cc_start: 0.7613 (tm-30) cc_final: 0.7125 (tm-30) REVERT: AM 7 LYS cc_start: 0.9164 (tptm) cc_final: 0.8938 (tppt) REVERT: AN 2 GLU cc_start: 0.8831 (pm20) cc_final: 0.8621 (pm20) REVERT: AN 3 TYR cc_start: 0.8853 (t80) cc_final: 0.8049 (t80) REVERT: AP 2 GLU cc_start: 0.8792 (pm20) cc_final: 0.8374 (pm20) REVERT: AP 3 TYR cc_start: 0.8974 (t80) cc_final: 0.8162 (t80) REVERT: AP 6 GLU cc_start: 0.7727 (tm-30) cc_final: 0.6954 (tm-30) REVERT: AQ 7 LYS cc_start: 0.9199 (tptm) cc_final: 0.8997 (tppt) REVERT: AR 2 GLU cc_start: 0.8836 (pm20) cc_final: 0.8628 (pm20) REVERT: AR 3 TYR cc_start: 0.8998 (t80) cc_final: 0.8025 (t80) REVERT: AR 5 TYR cc_start: 0.6972 (m-80) cc_final: 0.6193 (m-10) REVERT: AS 7 LYS cc_start: 0.9227 (tptm) cc_final: 0.9007 (tppt) REVERT: AT 2 GLU cc_start: 0.8857 (pm20) cc_final: 0.8652 (pm20) REVERT: AT 6 GLU cc_start: 0.7750 (tm-30) cc_final: 0.7408 (tm-30) REVERT: AV 3 TYR cc_start: 0.8826 (t80) cc_final: 0.7745 (t80) REVERT: AV 6 GLU cc_start: 0.7639 (tm-30) cc_final: 0.7148 (tm-30) REVERT: AX 2 GLU cc_start: 0.8812 (pm20) cc_final: 0.8496 (pm20) REVERT: AX 3 TYR cc_start: 0.8871 (t80) cc_final: 0.7923 (t80) REVERT: AX 5 TYR cc_start: 0.7267 (m-80) cc_final: 0.6841 (m-80) REVERT: AY 7 LYS cc_start: 0.9308 (tptm) cc_final: 0.8916 (tppt) REVERT: AZ 2 GLU cc_start: 0.8778 (pm20) cc_final: 0.8461 (pm20) REVERT: AZ 3 TYR cc_start: 0.8849 (t80) cc_final: 0.7366 (t80) REVERT: AZ 6 GLU cc_start: 0.7648 (tm-30) cc_final: 0.6862 (tm-30) REVERT: A1 2 GLU cc_start: 0.8777 (pm20) cc_final: 0.8470 (pm20) REVERT: A1 3 TYR cc_start: 0.8966 (t80) cc_final: 0.7849 (t80) REVERT: A1 5 TYR cc_start: 0.6785 (m-80) cc_final: 0.6407 (m-10) REVERT: A3 2 GLU cc_start: 0.8772 (pm20) cc_final: 0.8491 (pm20) REVERT: A3 3 TYR cc_start: 0.8932 (t80) cc_final: 0.8182 (t80) REVERT: A5 2 GLU cc_start: 0.8762 (pm20) cc_final: 0.8403 (pm20) REVERT: A7 3 TYR cc_start: 0.8786 (t80) cc_final: 0.7816 (t80) REVERT: A8 7 LYS cc_start: 0.9258 (tptm) cc_final: 0.8992 (tppt) REVERT: A9 2 GLU cc_start: 0.8814 (pm20) cc_final: 0.8549 (pm20) REVERT: A9 3 TYR cc_start: 0.8872 (t80) cc_final: 0.7508 (t80) REVERT: A9 6 GLU cc_start: 0.7722 (tm-30) cc_final: 0.7074 (tm-30) REVERT: BB 2 GLU cc_start: 0.8718 (pm20) cc_final: 0.8473 (pm20) REVERT: BB 3 TYR cc_start: 0.8854 (t80) cc_final: 0.7819 (t80) REVERT: BD 2 GLU cc_start: 0.8790 (pm20) cc_final: 0.8487 (pm20) REVERT: BE 7 LYS cc_start: 0.9278 (tptm) cc_final: 0.9069 (tppt) REVERT: BF 2 GLU cc_start: 0.8736 (pm20) cc_final: 0.8412 (pm20) REVERT: BF 3 TYR cc_start: 0.8849 (t80) cc_final: 0.7826 (t80) REVERT: BG 7 LYS cc_start: 0.9257 (tptm) cc_final: 0.9034 (tppt) REVERT: BH 2 GLU cc_start: 0.8836 (pm20) cc_final: 0.8373 (pm20) REVERT: BH 3 TYR cc_start: 0.8948 (t80) cc_final: 0.8268 (t80) REVERT: BI 4 LYS cc_start: 0.9218 (tttm) cc_final: 0.8950 (tttm) REVERT: BJ 2 GLU cc_start: 0.8796 (pm20) cc_final: 0.8564 (pm20) REVERT: BJ 3 TYR cc_start: 0.8923 (t80) cc_final: 0.7967 (t80) REVERT: BJ 6 GLU cc_start: 0.7624 (tm-30) cc_final: 0.7298 (tm-30) REVERT: BK 7 LYS cc_start: 0.9262 (tptm) cc_final: 0.9049 (tppt) REVERT: BL 3 TYR cc_start: 0.8919 (t80) cc_final: 0.7720 (t80) REVERT: BM 7 LYS cc_start: 0.9185 (tptm) cc_final: 0.8885 (tppt) REVERT: BN 3 TYR cc_start: 0.8813 (t80) cc_final: 0.7786 (t80) REVERT: BO 6 LYS cc_start: 0.9034 (tptm) cc_final: 0.8832 (tptp) REVERT: BP 2 GLU cc_start: 0.8746 (pm20) cc_final: 0.8539 (pm20) REVERT: BP 3 TYR cc_start: 0.8879 (t80) cc_final: 0.7993 (t80) REVERT: BP 6 GLU cc_start: 0.7645 (tm-30) cc_final: 0.6966 (tm-30) REVERT: BR 2 GLU cc_start: 0.8767 (pm20) cc_final: 0.8416 (pm20) REVERT: BR 3 TYR cc_start: 0.8725 (t80) cc_final: 0.7781 (t80) REVERT: BR 5 TYR cc_start: 0.7046 (m-80) cc_final: 0.6273 (m-10) REVERT: BS 7 LYS cc_start: 0.9196 (tptm) cc_final: 0.8963 (tppt) REVERT: BT 3 TYR cc_start: 0.8863 (t80) cc_final: 0.8032 (t80) REVERT: BU 2 LYS cc_start: 0.7816 (mtpp) cc_final: 0.7413 (mmmt) REVERT: BU 5 LYS cc_start: 0.8973 (mttm) cc_final: 0.8656 (pttm) REVERT: BU 7 LYS cc_start: 0.9370 (tptm) cc_final: 0.9144 (tppt) REVERT: BW 6 LYS cc_start: 0.8634 (tptm) cc_final: 0.8103 (pptt) REVERT: BW 7 LYS cc_start: 0.8237 (tptm) cc_final: 0.7666 (pttm) REVERT: BX 3 TYR cc_start: 0.8583 (t80) cc_final: 0.7620 (t80) REVERT: BY 4 LYS cc_start: 0.8851 (tttm) cc_final: 0.8583 (tmmt) REVERT: BZ 3 TYR cc_start: 0.8662 (t80) cc_final: 0.7432 (t80) REVERT: B1 2 GLU cc_start: 0.8771 (pm20) cc_final: 0.8432 (pm20) REVERT: B1 3 TYR cc_start: 0.8718 (t80) cc_final: 0.7301 (t80) REVERT: B1 6 GLU cc_start: 0.7793 (tm-30) cc_final: 0.7423 (tm-30) REVERT: B2 6 LYS cc_start: 0.8275 (tptm) cc_final: 0.8019 (tptp) REVERT: B3 2 GLU cc_start: 0.8675 (pm20) cc_final: 0.8475 (pm20) REVERT: B3 3 TYR cc_start: 0.8795 (t80) cc_final: 0.7351 (t80) REVERT: B3 5 TYR cc_start: 0.7090 (m-80) cc_final: 0.6703 (m-10) REVERT: B3 6 GLU cc_start: 0.7839 (tm-30) cc_final: 0.7349 (tm-30) REVERT: B5 2 GLU cc_start: 0.8767 (pm20) cc_final: 0.8527 (pm20) REVERT: B5 3 TYR cc_start: 0.8789 (t80) cc_final: 0.8374 (t80) REVERT: B7 2 GLU cc_start: 0.8737 (pm20) cc_final: 0.8405 (pm20) REVERT: B7 3 TYR cc_start: 0.8752 (t80) cc_final: 0.7928 (t80) REVERT: B7 6 GLU cc_start: 0.7584 (tm-30) cc_final: 0.6845 (tm-30) REVERT: B8 6 LYS cc_start: 0.8411 (tptm) cc_final: 0.8062 (tptp) REVERT: B9 2 GLU cc_start: 0.8796 (pm20) cc_final: 0.8469 (pm20) REVERT: B9 3 TYR cc_start: 0.8707 (t80) cc_final: 0.7529 (t80) REVERT: B9 5 TYR cc_start: 0.6769 (m-80) cc_final: 0.6349 (m-80) REVERT: CA 4 LYS cc_start: 0.8955 (tttm) cc_final: 0.8715 (ttmm) REVERT: CB 3 TYR cc_start: 0.8853 (t80) cc_final: 0.8257 (t80) REVERT: CB 6 GLU cc_start: 0.7812 (tm-30) cc_final: 0.7593 (tm-30) REVERT: CC 4 LYS cc_start: 0.8840 (tttm) cc_final: 0.8616 (ttmm) REVERT: CC 6 LYS cc_start: 0.8374 (tptm) cc_final: 0.8106 (tptp) REVERT: CD 3 TYR cc_start: 0.8751 (t80) cc_final: 0.7554 (t80) REVERT: CE 4 LYS cc_start: 0.8961 (tttm) cc_final: 0.8748 (ttmm) REVERT: CE 6 LYS cc_start: 0.8292 (tptm) cc_final: 0.8045 (tptp) REVERT: CF 2 GLU cc_start: 0.8782 (pm20) cc_final: 0.8341 (pm20) REVERT: CF 3 TYR cc_start: 0.8756 (t80) cc_final: 0.7375 (t80) REVERT: CF 6 GLU cc_start: 0.7810 (tm-30) cc_final: 0.7219 (tm-30) REVERT: CH 3 TYR cc_start: 0.8701 (t80) cc_final: 0.7097 (t80) REVERT: CI 6 LYS cc_start: 0.8446 (tptm) cc_final: 0.8132 (tptp) REVERT: CJ 2 GLU cc_start: 0.8704 (pm20) cc_final: 0.8427 (pm20) REVERT: CJ 3 TYR cc_start: 0.8676 (t80) cc_final: 0.7582 (t80) REVERT: CL 2 GLU cc_start: 0.8772 (pm20) cc_final: 0.8391 (pm20) REVERT: CL 3 TYR cc_start: 0.8844 (t80) cc_final: 0.7785 (t80) REVERT: CL 6 GLU cc_start: 0.7720 (tm-30) cc_final: 0.7468 (tm-30) REVERT: CM 6 LYS cc_start: 0.8398 (tptm) cc_final: 0.8055 (tptp) REVERT: CN 2 GLU cc_start: 0.8722 (pm20) cc_final: 0.8343 (pm20) REVERT: CN 3 TYR cc_start: 0.8747 (t80) cc_final: 0.7525 (t80) REVERT: CN 6 GLU cc_start: 0.7665 (tm-30) cc_final: 0.7000 (tm-30) REVERT: CO 6 LYS cc_start: 0.8363 (tptm) cc_final: 0.7820 (tptp) REVERT: CP 3 TYR cc_start: 0.8691 (t80) cc_final: 0.7973 (t80) REVERT: CQ 4 LYS cc_start: 0.8942 (tttm) cc_final: 0.8740 (ttmm) REVERT: CQ 6 LYS cc_start: 0.8269 (tptm) cc_final: 0.8054 (tptp) REVERT: CR 2 GLU cc_start: 0.8767 (pm20) cc_final: 0.8430 (pm20) REVERT: CR 3 TYR cc_start: 0.8746 (t80) cc_final: 0.7319 (t80) REVERT: CR 6 GLU cc_start: 0.7756 (tm-30) cc_final: 0.7180 (tm-30) REVERT: CS 6 LYS cc_start: 0.8308 (tptm) cc_final: 0.8034 (tptp) REVERT: CT 2 GLU cc_start: 0.8751 (pm20) cc_final: 0.8258 (pm20) REVERT: CT 3 TYR cc_start: 0.8774 (t80) cc_final: 0.7875 (t80) REVERT: CT 5 TYR cc_start: 0.7047 (m-80) cc_final: 0.6546 (m-10) REVERT: CU 4 LYS cc_start: 0.8923 (tttm) cc_final: 0.8706 (ttmm) REVERT: CV 3 TYR cc_start: 0.8833 (t80) cc_final: 0.7667 (t80) REVERT: CV 6 GLU cc_start: 0.7826 (tm-30) cc_final: 0.7535 (tm-30) REVERT: CW 6 LYS cc_start: 0.8362 (tptm) cc_final: 0.8132 (tptp) REVERT: CX 2 GLU cc_start: 0.8687 (pm20) cc_final: 0.8248 (pm20) REVERT: CX 3 TYR cc_start: 0.8894 (t80) cc_final: 0.7776 (t80) REVERT: CX 6 GLU cc_start: 0.7671 (tm-30) cc_final: 0.6889 (tm-30) REVERT: CZ 3 TYR cc_start: 0.8758 (t80) cc_final: 0.7951 (t80) REVERT: C0 4 LYS cc_start: 0.9021 (tttm) cc_final: 0.8720 (ttmm) REVERT: C0 6 LYS cc_start: 0.8305 (tptm) cc_final: 0.8069 (tptp) REVERT: C1 3 TYR cc_start: 0.8834 (t80) cc_final: 0.7381 (t80) REVERT: C1 6 GLU cc_start: 0.7798 (tm-30) cc_final: 0.7326 (tm-30) REVERT: C2 4 LYS cc_start: 0.8830 (tttm) cc_final: 0.8618 (ttmm) REVERT: C2 6 LYS cc_start: 0.8139 (tptm) cc_final: 0.7898 (tptp) REVERT: C3 3 TYR cc_start: 0.8729 (t80) cc_final: 0.6114 (t80) REVERT: C3 5 TYR cc_start: 0.6882 (m-80) cc_final: 0.6365 (m-10) REVERT: C3 6 GLU cc_start: 0.7870 (tm-30) cc_final: 0.7326 (tm-30) REVERT: C4 2 LYS cc_start: 0.8201 (mtpp) cc_final: 0.7873 (ptpp) REVERT: C5 3 TYR cc_start: 0.8841 (t80) cc_final: 0.7476 (t80) REVERT: C6 6 LYS cc_start: 0.8453 (tptm) cc_final: 0.8111 (tptp) REVERT: C7 2 GLU cc_start: 0.8671 (pm20) cc_final: 0.8450 (pm20) REVERT: C7 3 TYR cc_start: 0.8642 (t80) cc_final: 0.7503 (t80) REVERT: C7 6 GLU cc_start: 0.7752 (tm-30) cc_final: 0.7020 (tm-30) REVERT: C8 6 LYS cc_start: 0.8426 (tptm) cc_final: 0.8070 (tptp) REVERT: C9 3 TYR cc_start: 0.8793 (t80) cc_final: 0.7462 (t80) REVERT: C9 5 TYR cc_start: 0.7071 (m-80) cc_final: 0.6654 (m-80) REVERT: DA 6 LYS cc_start: 0.8323 (tptm) cc_final: 0.8113 (tptp) REVERT: DB 2 GLU cc_start: 0.8700 (pm20) cc_final: 0.8421 (pm20) REVERT: DB 3 TYR cc_start: 0.8664 (t80) cc_final: 0.7430 (t80) REVERT: DB 6 GLU cc_start: 0.7558 (tm-30) cc_final: 0.7256 (tm-30) REVERT: DC 4 LYS cc_start: 0.8921 (tttm) cc_final: 0.8676 (ttmm) REVERT: DC 6 LYS cc_start: 0.8342 (tptm) cc_final: 0.8016 (tptp) REVERT: DD 3 TYR cc_start: 0.8804 (t80) cc_final: 0.7787 (t80) REVERT: DD 6 GLU cc_start: 0.7886 (tm-30) cc_final: 0.7447 (tm-30) REVERT: DE 6 LYS cc_start: 0.8455 (tptm) cc_final: 0.8173 (tptp) REVERT: DF 2 GLU cc_start: 0.8748 (pm20) cc_final: 0.8457 (pm20) REVERT: DF 3 TYR cc_start: 0.8768 (t80) cc_final: 0.7605 (t80) REVERT: DG 6 LYS cc_start: 0.8148 (tptm) cc_final: 0.7890 (tptp) REVERT: DH 2 GLU cc_start: 0.8678 (pm20) cc_final: 0.8285 (pm20) REVERT: DH 3 TYR cc_start: 0.8787 (t80) cc_final: 0.7759 (t80) REVERT: DH 6 GLU cc_start: 0.7805 (tm-30) cc_final: 0.7196 (tm-30) REVERT: DJ 3 TYR cc_start: 0.8790 (t80) cc_final: 0.7896 (t80) REVERT: DJ 5 TYR cc_start: 0.6961 (m-80) cc_final: 0.6346 (m-80) REVERT: DK 4 LYS cc_start: 0.8924 (tttm) cc_final: 0.8709 (ttmm) REVERT: DL 2 GLU cc_start: 0.8731 (pm20) cc_final: 0.8492 (pm20) REVERT: DL 3 TYR cc_start: 0.8617 (t80) cc_final: 0.7199 (t80) REVERT: DL 6 GLU cc_start: 0.7717 (tm-30) cc_final: 0.7416 (tm-30) REVERT: DM 4 LYS cc_start: 0.8856 (tttm) cc_final: 0.8625 (ttmm) REVERT: DM 6 LYS cc_start: 0.8393 (tptm) cc_final: 0.8167 (tptp) REVERT: DN 2 GLU cc_start: 0.8764 (pm20) cc_final: 0.8341 (pm20) REVERT: DN 3 TYR cc_start: 0.8716 (t80) cc_final: 0.7272 (t80) REVERT: DO 4 LYS cc_start: 0.8919 (tttm) cc_final: 0.8690 (ttmm) REVERT: DP 3 TYR cc_start: 0.8724 (t80) cc_final: 0.7661 (t80) REVERT: DQ 6 LYS cc_start: 0.8315 (tptm) cc_final: 0.8045 (tptp) REVERT: DR 2 GLU cc_start: 0.8743 (pm20) cc_final: 0.8522 (pm20) REVERT: DR 3 TYR cc_start: 0.8824 (t80) cc_final: 0.7190 (t80) REVERT: DR 6 GLU cc_start: 0.7711 (tm-30) cc_final: 0.6936 (tm-30) REVERT: DS 6 LYS cc_start: 0.8358 (tptm) cc_final: 0.8136 (tptp) REVERT: DT 2 GLU cc_start: 0.8816 (pm20) cc_final: 0.8544 (pm20) REVERT: DT 3 TYR cc_start: 0.8890 (t80) cc_final: 0.7881 (t80) REVERT: DU 6 LYS cc_start: 0.8410 (tptm) cc_final: 0.8195 (tptp) REVERT: DV 2 GLU cc_start: 0.8751 (pm20) cc_final: 0.8258 (pm20) REVERT: DV 3 TYR cc_start: 0.8663 (t80) cc_final: 0.7767 (t80) REVERT: DV 6 GLU cc_start: 0.7798 (tm-30) cc_final: 0.7465 (tm-30) REVERT: DW 6 LYS cc_start: 0.8314 (tptm) cc_final: 0.8014 (tptp) REVERT: DX 3 TYR cc_start: 0.8711 (t80) cc_final: 0.7442 (t80) REVERT: DX 6 GLU cc_start: 0.7707 (tm-30) cc_final: 0.7046 (tm-30) REVERT: DY 6 LYS cc_start: 0.8250 (tptm) cc_final: 0.8028 (tptp) REVERT: DZ 3 TYR cc_start: 0.8717 (t80) cc_final: 0.7692 (t80) REVERT: D0 6 LYS cc_start: 0.8473 (tptm) cc_final: 0.8216 (tptp) REVERT: D1 2 GLU cc_start: 0.8748 (pm20) cc_final: 0.8283 (pm20) REVERT: D1 3 TYR cc_start: 0.8861 (t80) cc_final: 0.7937 (t80) REVERT: D1 6 GLU cc_start: 0.7857 (tm-30) cc_final: 0.7205 (tm-30) REVERT: D2 6 LYS cc_start: 0.8303 (tptm) cc_final: 0.8024 (tptp) REVERT: D3 3 TYR cc_start: 0.8890 (t80) cc_final: 0.7891 (t80) REVERT: D3 5 TYR cc_start: 0.6785 (m-80) cc_final: 0.6354 (m-80) REVERT: D5 2 GLU cc_start: 0.8809 (pm20) cc_final: 0.8601 (pm20) REVERT: D5 6 GLU cc_start: 0.7889 (tm-30) cc_final: 0.7638 (tm-30) REVERT: D7 3 TYR cc_start: 0.8701 (t80) cc_final: 0.7333 (t80) REVERT: D7 6 GLU cc_start: 0.7739 (tm-30) cc_final: 0.7126 (tm-30) REVERT: D9 2 GLU cc_start: 0.8759 (pm20) cc_final: 0.8395 (pm20) REVERT: D9 3 TYR cc_start: 0.8754 (t80) cc_final: 0.7727 (t80) REVERT: D9 5 TYR cc_start: 0.7109 (m-80) cc_final: 0.6575 (m-80) REVERT: EB 2 GLU cc_start: 0.8732 (pm20) cc_final: 0.8477 (pm20) REVERT: EB 3 TYR cc_start: 0.8693 (t80) cc_final: 0.7116 (t80) REVERT: EB 6 GLU cc_start: 0.7731 (tm-30) cc_final: 0.6812 (tm-30) REVERT: EC 4 LYS cc_start: 0.8865 (tttm) cc_final: 0.8644 (ttmm) REVERT: EC 6 LYS cc_start: 0.8332 (tptm) cc_final: 0.8084 (tptp) REVERT: ED 2 GLU cc_start: 0.8730 (pm20) cc_final: 0.8394 (pm20) REVERT: ED 3 TYR cc_start: 0.8840 (t80) cc_final: 0.7667 (t80) REVERT: ED 5 TYR cc_start: 0.6620 (m-80) cc_final: 0.6105 (m-10) REVERT: ED 6 GLU cc_start: 0.7805 (tm-30) cc_final: 0.7312 (tm-30) REVERT: EE 6 LYS cc_start: 0.8439 (tptm) cc_final: 0.8225 (tptp) REVERT: EF 2 GLU cc_start: 0.8723 (pm20) cc_final: 0.8433 (pm20) REVERT: EF 3 TYR cc_start: 0.8804 (t80) cc_final: 0.8048 (t80) REVERT: EG 6 LYS cc_start: 0.8338 (tptm) cc_final: 0.7995 (tptp) REVERT: EH 2 GLU cc_start: 0.8710 (pm20) cc_final: 0.8336 (pm20) REVERT: EH 3 TYR cc_start: 0.8780 (t80) cc_final: 0.8331 (t80) REVERT: EH 6 GLU cc_start: 0.7650 (tm-30) cc_final: 0.7002 (tm-30) REVERT: EI 6 LYS cc_start: 0.8430 (tptm) cc_final: 0.8041 (tptp) REVERT: EJ 3 TYR cc_start: 0.8649 (t80) cc_final: 0.7444 (t80) REVERT: EL 2 GLU cc_start: 0.8766 (pm20) cc_final: 0.8475 (pm20) REVERT: EL 3 TYR cc_start: 0.8733 (t80) cc_final: 0.7081 (t80) REVERT: EL 6 GLU cc_start: 0.7852 (tm-30) cc_final: 0.7451 (tm-30) REVERT: EM 4 LYS cc_start: 0.8981 (tttm) cc_final: 0.8728 (ttmm) REVERT: EM 6 LYS cc_start: 0.8193 (tptm) cc_final: 0.7938 (tptp) REVERT: EN 2 GLU cc_start: 0.8676 (pm20) cc_final: 0.8473 (pm20) REVERT: EN 3 TYR cc_start: 0.8706 (t80) cc_final: 0.7407 (t80) REVERT: EN 5 TYR cc_start: 0.6924 (m-80) cc_final: 0.6564 (m-10) REVERT: EN 6 GLU cc_start: 0.7676 (tm-30) cc_final: 0.7247 (tm-30) REVERT: EO 6 LYS cc_start: 0.8390 (tptm) cc_final: 0.8069 (tptp) REVERT: EP 3 TYR cc_start: 0.8822 (t80) cc_final: 0.7795 (t80) REVERT: EQ 4 LYS cc_start: 0.9001 (tttm) cc_final: 0.8793 (ttmm) REVERT: ER 2 GLU cc_start: 0.8679 (pm20) cc_final: 0.8318 (pm20) REVERT: ER 3 TYR cc_start: 0.8699 (t80) cc_final: 0.7626 (t80) REVERT: ER 6 GLU cc_start: 0.7703 (tm-30) cc_final: 0.6974 (tm-30) REVERT: ET 2 GLU cc_start: 0.8785 (pm20) cc_final: 0.8484 (pm20) REVERT: ET 3 TYR cc_start: 0.8820 (t80) cc_final: 0.7318 (t80) REVERT: EU 6 LYS cc_start: 0.8254 (tptm) cc_final: 0.8040 (tptp) REVERT: EV 3 TYR cc_start: 0.8808 (t80) cc_final: 0.7663 (t80) REVERT: EV 6 GLU cc_start: 0.7719 (tm-30) cc_final: 0.7296 (tm-30) REVERT: EW 4 LYS cc_start: 0.8874 (tttm) cc_final: 0.8620 (ttmm) REVERT: EW 6 LYS cc_start: 0.8374 (tptm) cc_final: 0.8103 (tptp) REVERT: EX 3 TYR cc_start: 0.8791 (t80) cc_final: 0.7371 (t80) REVERT: EZ 3 TYR cc_start: 0.8659 (t80) cc_final: 0.7462 (t80) REVERT: E0 4 LYS cc_start: 0.8910 (tttm) cc_final: 0.8633 (ttmm) REVERT: E1 2 GLU cc_start: 0.8701 (pm20) cc_final: 0.8335 (pm20) REVERT: E1 3 TYR cc_start: 0.8747 (t80) cc_final: 0.7711 (t80) REVERT: E1 6 GLU cc_start: 0.7762 (tm-30) cc_final: 0.6961 (tm-30) REVERT: E2 6 LYS cc_start: 0.8334 (tptm) cc_final: 0.8063 (tptp) REVERT: E3 2 GLU cc_start: 0.8721 (pm20) cc_final: 0.8492 (pm20) REVERT: E3 3 TYR cc_start: 0.8566 (t80) cc_final: 0.7371 (t80) REVERT: E3 5 TYR cc_start: 0.6880 (m-80) cc_final: 0.6384 (m-10) REVERT: E4 6 LYS cc_start: 0.8411 (tptm) cc_final: 0.8146 (tptp) REVERT: E5 3 TYR cc_start: 0.8705 (t80) cc_final: 0.7859 (t80) REVERT: E5 6 GLU cc_start: 0.7782 (tm-30) cc_final: 0.7522 (tm-30) REVERT: E6 6 LYS cc_start: 0.8138 (tptm) cc_final: 0.7914 (tptp) REVERT: E7 3 TYR cc_start: 0.7720 (t80) cc_final: 0.6389 (p90) outliers start: 0 outliers final: 0 residues processed: 1216 average time/residue: 0.5874 time to fit residues: 923.4970 Evaluate side-chains 1082 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1082 time to evaluate : 2.115 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 0.9980 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3325 r_free = 0.3325 target = 0.039865 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3152 r_free = 0.3152 target = 0.036220 restraints weight = 147761.655| |-----------------------------------------------------------------------------| r_work (start): 0.3147 rms_B_bonded: 3.16 r_work: 0.3031 rms_B_bonded: 3.27 restraints_weight: 0.5000 r_work (final): 0.3031 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8833 moved from start: 1.1108 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.091 0.336 22320 Z= 4.131 Angle : 3.966 24.594 29520 Z= 1.827 Chirality : 0.256 0.667 1440 Planarity : 0.018 0.056 2280 Dihedral : 31.602 89.909 2640 Min Nonbonded Distance : 1.945 Molprobity Statistics. All-atom Clashscore : 84.36 Ramachandran Plot: Outliers : 0.73 % Allowed : 34.79 % Favored : 64.48 % Rotamer: Outliers : 16.04 % Allowed : 25.49 % Favored : 58.47 % Cbeta Deviations : 18.61 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 3.58 % 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: -6.56 (0.13), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -5.00 (0.10), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.107 0.015 TYRD5 5 Details of bonding type rmsd covalent geometry : bond 0.09113 (22080) covalent geometry : angle 3.96570 (29520) Misc. bond : bond 0.00780 ( 240) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 929 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 231 poor density : 698 time to evaluate : 2.405 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 2 GLU cc_start: 0.9326 (pm20) cc_final: 0.8803 (pm20) REVERT: C 6 GLU cc_start: 0.9167 (tm-30) cc_final: 0.8877 (tm-30) REVERT: C 7 TYR cc_start: 0.9291 (OUTLIER) cc_final: 0.8664 (t80) REVERT: A 5 LYS cc_start: 0.5839 (OUTLIER) cc_final: 0.4498 (mmmt) REVERT: E 5 LYS cc_start: 0.9186 (OUTLIER) cc_final: 0.8749 (mtmm) REVERT: F 2 GLU cc_start: 0.9246 (pm20) cc_final: 0.8651 (pm20) REVERT: F 7 TYR cc_start: 0.9481 (OUTLIER) cc_final: 0.9119 (m-80) REVERT: G 5 LYS cc_start: 0.9248 (OUTLIER) cc_final: 0.8610 (mtmm) REVERT: H 7 TYR cc_start: 0.9435 (OUTLIER) cc_final: 0.8742 (m-80) REVERT: J 2 GLU cc_start: 0.9172 (pm20) cc_final: 0.8713 (pm20) REVERT: J 6 GLU cc_start: 0.9240 (tm-30) cc_final: 0.8679 (tm-30) REVERT: M 5 LYS cc_start: 0.9072 (OUTLIER) cc_final: 0.8526 (mtmm) REVERT: M 6 LYS cc_start: 0.9314 (ttmm) cc_final: 0.9109 (tptp) REVERT: N 5 TYR cc_start: 0.8896 (m-10) cc_final: 0.8672 (m-10) REVERT: P 6 GLU cc_start: 0.9123 (tm-30) cc_final: 0.8795 (tm-30) REVERT: Q 5 LYS cc_start: 0.8977 (OUTLIER) cc_final: 0.8507 (mtmm) REVERT: R 7 TYR cc_start: 0.9474 (OUTLIER) cc_final: 0.9274 (m-80) REVERT: S 5 LYS cc_start: 0.8981 (OUTLIER) cc_final: 0.8414 (mtmm) REVERT: T 2 GLU cc_start: 0.9264 (pm20) cc_final: 0.9031 (pm20) REVERT: T 4 GLU cc_start: 0.9327 (OUTLIER) cc_final: 0.8353 (tm-30) REVERT: T 6 GLU cc_start: 0.9221 (tm-30) cc_final: 0.8926 (tm-30) REVERT: U 5 LYS cc_start: 0.9044 (OUTLIER) cc_final: 0.8569 (mtmm) REVERT: V 2 GLU cc_start: 0.9290 (pm20) cc_final: 0.8849 (pm20) REVERT: V 6 GLU cc_start: 0.9102 (tm-30) cc_final: 0.8690 (tm-30) REVERT: W 6 LYS cc_start: 0.9391 (tptm) cc_final: 0.9144 (tptp) REVERT: X 6 GLU cc_start: 0.8960 (tm-30) cc_final: 0.8482 (tm-30) REVERT: Z 2 GLU cc_start: 0.9154 (pm20) cc_final: 0.8506 (pm20) REVERT: Z 7 TYR cc_start: 0.9478 (OUTLIER) cc_final: 0.9200 (t80) REVERT: 1 5 TYR cc_start: 0.8879 (m-10) cc_final: 0.8384 (m-10) REVERT: 2 6 LYS cc_start: 0.9418 (tptm) cc_final: 0.9190 (tptp) REVERT: 3 2 GLU cc_start: 0.9221 (pm20) cc_final: 0.8785 (pm20) REVERT: 7 4 GLU cc_start: 0.9294 (OUTLIER) cc_final: 0.8140 (tm-30) REVERT: 7 6 GLU cc_start: 0.8967 (tm-30) cc_final: 0.8317 (tm-30) REVERT: 8 5 LYS cc_start: 0.9071 (OUTLIER) cc_final: 0.8649 (mtmm) REVERT: 9 2 GLU cc_start: 0.9205 (pm20) cc_final: 0.8787 (pm20) REVERT: a 5 LYS cc_start: 0.9056 (OUTLIER) cc_final: 0.8492 (mtmm) REVERT: c 5 LYS cc_start: 0.8907 (OUTLIER) cc_final: 0.8521 (mtmm) REVERT: c 6 LYS cc_start: 0.9327 (tptm) cc_final: 0.8927 (tptp) REVERT: d 2 GLU cc_start: 0.9202 (pm20) cc_final: 0.8417 (pm20) REVERT: d 6 GLU cc_start: 0.9198 (tm-30) cc_final: 0.8614 (tm-30) REVERT: e 5 LYS cc_start: 0.8825 (OUTLIER) cc_final: 0.8101 (mtmm) REVERT: f 2 GLU cc_start: 0.9230 (pm20) cc_final: 0.8656 (pm20) REVERT: f 7 TYR cc_start: 0.9543 (OUTLIER) cc_final: 0.9014 (m-80) REVERT: h 2 GLU cc_start: 0.9274 (pm20) cc_final: 0.8499 (pm20) REVERT: h 4 GLU cc_start: 0.9384 (OUTLIER) cc_final: 0.8180 (tm-30) REVERT: h 6 GLU cc_start: 0.9011 (tm-30) cc_final: 0.8306 (tm-30) REVERT: h 7 TYR cc_start: 0.9297 (OUTLIER) cc_final: 0.8829 (t80) REVERT: j 2 GLU cc_start: 0.9212 (pm20) cc_final: 0.8927 (pm20) REVERT: j 6 GLU cc_start: 0.9141 (tm-30) cc_final: 0.8718 (tm-30) REVERT: n 6 GLU cc_start: 0.9355 (tm-30) cc_final: 0.8896 (tm-30) REVERT: o 5 LYS cc_start: 0.8807 (OUTLIER) cc_final: 0.8265 (mtmm) REVERT: p 5 TYR cc_start: 0.9103 (m-80) cc_final: 0.8784 (m-10) REVERT: p 6 GLU cc_start: 0.9086 (tm-30) cc_final: 0.8728 (tm-30) REVERT: p 7 TYR cc_start: 0.9475 (OUTLIER) cc_final: 0.8450 (t80) REVERT: r 2 GLU cc_start: 0.9190 (pm20) cc_final: 0.8509 (pm20) REVERT: r 6 GLU cc_start: 0.9120 (tm-30) cc_final: 0.8553 (tm-30) REVERT: t 4 GLU cc_start: 0.9147 (OUTLIER) cc_final: 0.7806 (tm-30) REVERT: t 6 GLU cc_start: 0.8963 (tm-30) cc_final: 0.8357 (tm-30) REVERT: t 7 TYR cc_start: 0.9436 (OUTLIER) cc_final: 0.8118 (t80) REVERT: v 2 GLU cc_start: 0.9239 (pm20) cc_final: 0.8847 (pm20) REVERT: v 5 TYR cc_start: 0.8876 (m-10) cc_final: 0.8663 (m-10) REVERT: w 5 LYS cc_start: 0.9046 (OUTLIER) cc_final: 0.8640 (mtmm) REVERT: x 2 GLU cc_start: 0.9280 (pm20) cc_final: 0.8682 (pm20) REVERT: x 4 GLU cc_start: 0.9152 (OUTLIER) cc_final: 0.8121 (tm-30) REVERT: x 6 GLU cc_start: 0.8949 (tm-30) cc_final: 0.8301 (tm-30) REVERT: x 7 TYR cc_start: 0.9237 (OUTLIER) cc_final: 0.8823 (m-80) REVERT: y 5 LYS cc_start: 0.8948 (OUTLIER) cc_final: 0.8648 (mtmm) REVERT: z 2 GLU cc_start: 0.9239 (pm20) cc_final: 0.8994 (pm20) REVERT: AA 2 LYS cc_start: 0.9608 (OUTLIER) cc_final: 0.9144 (ptmm) REVERT: AA 5 LYS cc_start: 0.8965 (OUTLIER) cc_final: 0.8557 (mtmm) REVERT: AB 6 GLU cc_start: 0.8948 (tm-30) cc_final: 0.8673 (tm-30) REVERT: AC 5 LYS cc_start: 0.8996 (OUTLIER) cc_final: 0.8321 (mtmm) REVERT: AD 2 GLU cc_start: 0.9170 (pm20) cc_final: 0.8573 (pm20) REVERT: AD 4 GLU cc_start: 0.9304 (OUTLIER) cc_final: 0.8076 (tm-30) REVERT: AE 5 LYS cc_start: 0.9427 (OUTLIER) cc_final: 0.9048 (ttmm) REVERT: AF 2 GLU cc_start: 0.9153 (pm20) cc_final: 0.8503 (pm20) REVERT: AF 6 GLU cc_start: 0.9021 (tm-30) cc_final: 0.8549 (tm-30) REVERT: AG 5 LYS cc_start: 0.9065 (OUTLIER) cc_final: 0.8373 (mtmm) REVERT: AH 2 GLU cc_start: 0.9204 (pm20) cc_final: 0.8794 (pm20) REVERT: AJ 2 GLU cc_start: 0.9199 (pm20) cc_final: 0.8623 (pm20) REVERT: AJ 6 GLU cc_start: 0.8777 (tm-30) cc_final: 0.8119 (tm-30) REVERT: AL 6 GLU cc_start: 0.9170 (tm-30) cc_final: 0.8877 (tm-30) REVERT: AM 5 LYS cc_start: 0.9111 (OUTLIER) cc_final: 0.8735 (mtmm) REVERT: AN 2 GLU cc_start: 0.9217 (pm20) cc_final: 0.8726 (pm20) REVERT: AO 5 LYS cc_start: 0.9008 (OUTLIER) cc_final: 0.8550 (mtmm) REVERT: AP 2 GLU cc_start: 0.9166 (pm20) cc_final: 0.8499 (pm20) REVERT: AR 2 GLU cc_start: 0.9226 (pm20) cc_final: 0.8992 (pm20) REVERT: AR 4 GLU cc_start: 0.9118 (OUTLIER) cc_final: 0.8216 (tm-30) REVERT: AS 5 LYS cc_start: 0.9212 (OUTLIER) cc_final: 0.8637 (mtmm) REVERT: AT 2 GLU cc_start: 0.9263 (pm20) cc_final: 0.8428 (pm20) REVERT: AT 6 GLU cc_start: 0.8948 (tm-30) cc_final: 0.8700 (tm-30) REVERT: AT 7 TYR cc_start: 0.9217 (OUTLIER) cc_final: 0.8333 (t80) REVERT: AU 5 LYS cc_start: 0.9174 (OUTLIER) cc_final: 0.8638 (mtmm) REVERT: AV 6 GLU cc_start: 0.8702 (tm-30) cc_final: 0.8209 (tm-30) REVERT: AX 2 GLU cc_start: 0.9258 (pm20) cc_final: 0.8752 (pm20) REVERT: AX 7 TYR cc_start: 0.9569 (m-80) cc_final: 0.9345 (m-10) REVERT: AY 5 LYS cc_start: 0.8708 (OUTLIER) cc_final: 0.8162 (mtmm) REVERT: A0 5 LYS cc_start: 0.8974 (OUTLIER) cc_final: 0.8472 (mtmm) REVERT: A1 2 GLU cc_start: 0.9192 (pm20) cc_final: 0.8864 (pm20) REVERT: A1 4 GLU cc_start: 0.9329 (OUTLIER) cc_final: 0.8256 (tm-30) REVERT: A1 6 GLU cc_start: 0.9066 (tm-30) cc_final: 0.8293 (tm-30) REVERT: A1 7 TYR cc_start: 0.9418 (OUTLIER) cc_final: 0.9031 (t80) REVERT: A2 5 LYS cc_start: 0.8962 (OUTLIER) cc_final: 0.8515 (mtmm) REVERT: A3 2 GLU cc_start: 0.9237 (pm20) cc_final: 0.8489 (pm20) REVERT: A3 5 TYR cc_start: 0.8894 (m-80) cc_final: 0.8334 (m-80) REVERT: A3 7 TYR cc_start: 0.9508 (OUTLIER) cc_final: 0.9276 (t80) REVERT: A5 2 GLU cc_start: 0.9148 (pm20) cc_final: 0.8919 (pm20) REVERT: A5 6 GLU cc_start: 0.9065 (tm-30) cc_final: 0.8742 (tm-30) REVERT: A6 5 LYS cc_start: 0.8888 (OUTLIER) cc_final: 0.8539 (mtmm) REVERT: A7 7 TYR cc_start: 0.9564 (OUTLIER) cc_final: 0.9333 (t80) REVERT: A9 6 GLU cc_start: 0.9120 (tm-30) cc_final: 0.8661 (tm-30) REVERT: BA 5 LYS cc_start: 0.9139 (OUTLIER) cc_final: 0.8592 (mtmm) REVERT: BB 4 GLU cc_start: 0.9179 (OUTLIER) cc_final: 0.8285 (tm-30) REVERT: BB 6 GLU cc_start: 0.9019 (tm-30) cc_final: 0.8551 (tm-30) REVERT: BB 7 TYR cc_start: 0.9517 (OUTLIER) cc_final: 0.8913 (t80) REVERT: BC 5 LYS cc_start: 0.8968 (OUTLIER) cc_final: 0.8657 (mmmm) REVERT: BE 5 LYS cc_start: 0.9345 (OUTLIER) cc_final: 0.8948 (mtmm) REVERT: BE 6 LYS cc_start: 0.9328 (tptm) cc_final: 0.9116 (tptm) REVERT: BF 2 GLU cc_start: 0.9242 (pm20) cc_final: 0.8978 (pm20) REVERT: BH 2 GLU cc_start: 0.9261 (pm20) cc_final: 0.8971 (pm20) REVERT: BH 4 GLU cc_start: 0.9246 (OUTLIER) cc_final: 0.8035 (tm-30) REVERT: BH 7 TYR cc_start: 0.9426 (OUTLIER) cc_final: 0.9042 (t80) REVERT: BJ 5 TYR cc_start: 0.8807 (m-10) cc_final: 0.8533 (m-10) REVERT: BK 5 LYS cc_start: 0.9114 (OUTLIER) cc_final: 0.8816 (mtmm) REVERT: BL 2 GLU cc_start: 0.9159 (pm20) cc_final: 0.8867 (pm20) REVERT: BN 4 GLU cc_start: 0.9410 (OUTLIER) cc_final: 0.8109 (tm-30) REVERT: BN 6 GLU cc_start: 0.9054 (tm-30) cc_final: 0.8701 (tm-30) REVERT: BO 5 LYS cc_start: 0.9075 (OUTLIER) cc_final: 0.8801 (mtmm) REVERT: BP 5 TYR cc_start: 0.8865 (m-10) cc_final: 0.8589 (m-10) REVERT: BP 6 GLU cc_start: 0.9016 (tm-30) cc_final: 0.8227 (tm-30) REVERT: BP 7 TYR cc_start: 0.9315 (OUTLIER) cc_final: 0.8971 (t80) REVERT: BQ 2 LYS cc_start: 0.9602 (OUTLIER) cc_final: 0.9130 (ptmm) REVERT: BQ 5 LYS cc_start: 0.9061 (OUTLIER) cc_final: 0.8511 (mtmm) REVERT: BR 2 GLU cc_start: 0.9200 (pm20) cc_final: 0.8822 (pm20) REVERT: BR 6 GLU cc_start: 0.9055 (tm-30) cc_final: 0.8734 (tm-30) REVERT: BS 5 LYS cc_start: 0.8770 (OUTLIER) cc_final: 0.8474 (mmmm) REVERT: BV 7 TYR cc_start: 0.9085 (t80) cc_final: 0.8053 (p90) REVERT: BW 5 LYS cc_start: 0.5943 (OUTLIER) cc_final: 0.4354 (mmmt) REVERT: BW 7 LYS cc_start: 0.8846 (tptm) cc_final: 0.7561 (pttm) REVERT: BY 4 LYS cc_start: 0.9770 (tttm) cc_final: 0.9262 (ttpp) REVERT: BZ 6 GLU cc_start: 0.9238 (tm-30) cc_final: 0.8947 (tm-30) REVERT: B0 2 LYS cc_start: 0.9550 (OUTLIER) cc_final: 0.9037 (ptpp) REVERT: B1 2 GLU cc_start: 0.9353 (pm20) cc_final: 0.8592 (pm20) REVERT: B1 4 GLU cc_start: 0.8928 (OUTLIER) cc_final: 0.7999 (tm-30) REVERT: B1 6 GLU cc_start: 0.8941 (tm-30) cc_final: 0.8237 (tm-30) REVERT: B2 2 LYS cc_start: 0.9422 (OUTLIER) cc_final: 0.8861 (mtmm) REVERT: B2 4 LYS cc_start: 0.9658 (tttm) cc_final: 0.9175 (ttpp) REVERT: B3 2 GLU cc_start: 0.9126 (pm20) cc_final: 0.8852 (pm20) REVERT: B4 2 LYS cc_start: 0.9359 (mtpp) cc_final: 0.8978 (mtmm) REVERT: B5 2 GLU cc_start: 0.9181 (pm20) cc_final: 0.8683 (pm20) REVERT: B5 4 GLU cc_start: 0.8888 (OUTLIER) cc_final: 0.7431 (tm-30) REVERT: B6 2 LYS cc_start: 0.9352 (OUTLIER) cc_final: 0.8977 (mtmm) REVERT: B6 4 LYS cc_start: 0.9577 (tttm) cc_final: 0.9267 (tptt) REVERT: B9 2 GLU cc_start: 0.9253 (pm20) cc_final: 0.8812 (pm20) REVERT: CA 2 LYS cc_start: 0.9546 (OUTLIER) cc_final: 0.9229 (ptpp) REVERT: CA 4 LYS cc_start: 0.9618 (tttm) cc_final: 0.9366 (tptt) REVERT: CA 5 LYS cc_start: 0.9416 (mmmm) cc_final: 0.9051 (mmmm) REVERT: CB 7 TYR cc_start: 0.9312 (OUTLIER) cc_final: 0.8984 (m-80) REVERT: CC 2 LYS cc_start: 0.9331 (OUTLIER) cc_final: 0.8824 (mtmm) REVERT: CC 4 LYS cc_start: 0.9677 (tttm) cc_final: 0.8596 (tptm) REVERT: CD 2 GLU cc_start: 0.9193 (pm20) cc_final: 0.8936 (pm20) REVERT: CD 4 GLU cc_start: 0.9262 (OUTLIER) cc_final: 0.7943 (tm-30) REVERT: CE 2 LYS cc_start: 0.9396 (mtpp) cc_final: 0.8989 (mtmm) REVERT: CE 6 LYS cc_start: 0.8760 (tptm) cc_final: 0.8460 (tmtt) REVERT: CF 2 GLU cc_start: 0.9224 (pm20) cc_final: 0.8831 (pm20) REVERT: CF 4 GLU cc_start: 0.9161 (OUTLIER) cc_final: 0.7961 (tm-30) REVERT: CF 7 TYR cc_start: 0.9142 (OUTLIER) cc_final: 0.8679 (t80) REVERT: CG 2 LYS cc_start: 0.9482 (OUTLIER) cc_final: 0.8801 (ptpp) REVERT: CG 4 LYS cc_start: 0.9551 (tttm) cc_final: 0.9158 (tptt) REVERT: CH 6 GLU cc_start: 0.9103 (tm-30) cc_final: 0.8355 (tm-30) REVERT: CI 2 LYS cc_start: 0.9413 (mtpp) cc_final: 0.8928 (mtmm) REVERT: CJ 2 GLU cc_start: 0.9114 (pm20) cc_final: 0.8483 (pm20) REVERT: CJ 7 TYR cc_start: 0.9424 (OUTLIER) cc_final: 0.8074 (m-80) REVERT: CK 2 LYS cc_start: 0.9455 (OUTLIER) cc_final: 0.9075 (mtmm) REVERT: CM 2 LYS cc_start: 0.9437 (OUTLIER) cc_final: 0.8844 (mtmm) REVERT: CM 5 LYS cc_start: 0.9206 (mtmm) cc_final: 0.8976 (mtmm) REVERT: CM 6 LYS cc_start: 0.8588 (tptm) cc_final: 0.8283 (tptt) REVERT: CN 2 GLU cc_start: 0.9189 (pm20) cc_final: 0.8913 (pm20) REVERT: CO 2 LYS cc_start: 0.9389 (mtpp) cc_final: 0.8931 (mtmm) REVERT: CO 4 LYS cc_start: 0.9609 (ttmm) cc_final: 0.9357 (ttmm) REVERT: CQ 2 LYS cc_start: 0.9478 (OUTLIER) cc_final: 0.8845 (ptpp) REVERT: CQ 4 LYS cc_start: 0.9557 (tttm) cc_final: 0.8604 (tmmt) REVERT: CR 2 GLU cc_start: 0.9324 (pm20) cc_final: 0.8526 (pm20) REVERT: CR 4 GLU cc_start: 0.9191 (OUTLIER) cc_final: 0.7564 (tm-30) REVERT: CS 2 LYS cc_start: 0.9362 (mtpp) cc_final: 0.8891 (mtmm) REVERT: CS 5 LYS cc_start: 0.9574 (mmmm) cc_final: 0.9361 (tppt) REVERT: CU 2 LYS cc_start: 0.9430 (OUTLIER) cc_final: 0.9072 (mtmm) REVERT: CV 4 GLU cc_start: 0.9186 (OUTLIER) cc_final: 0.8186 (tm-30) REVERT: CV 6 GLU cc_start: 0.9163 (tm-30) cc_final: 0.8646 (tm-30) REVERT: CW 2 LYS cc_start: 0.9503 (mtpp) cc_final: 0.8773 (ptpp) REVERT: CX 2 GLU cc_start: 0.9162 (pm20) cc_final: 0.8514 (pm20) REVERT: CY 2 LYS cc_start: 0.9255 (mtpp) cc_final: 0.8861 (mtmm) REVERT: CY 5 LYS cc_start: 0.9294 (mmmm) cc_final: 0.9028 (mmmm) REVERT: C0 2 LYS cc_start: 0.9412 (OUTLIER) cc_final: 0.8904 (ptpp) REVERT: C0 4 LYS cc_start: 0.9611 (tttm) cc_final: 0.9311 (tptt) REVERT: C0 5 LYS cc_start: 0.9415 (mmmm) cc_final: 0.9113 (tppp) REVERT: C1 6 GLU cc_start: 0.8974 (tm-30) cc_final: 0.8434 (tm-30) REVERT: C2 2 LYS cc_start: 0.9303 (mtpp) cc_final: 0.8949 (mtmm) REVERT: C2 4 LYS cc_start: 0.9518 (tttm) cc_final: 0.9153 (tttm) REVERT: C3 2 GLU cc_start: 0.9149 (pm20) cc_final: 0.8837 (pm20) REVERT: C4 5 LYS cc_start: 0.9478 (mmmm) cc_final: 0.9018 (tppt) REVERT: C6 2 LYS cc_start: 0.9487 (OUTLIER) cc_final: 0.8837 (ptpp) REVERT: C6 4 LYS cc_start: 0.9451 (ttmm) cc_final: 0.8305 (tmmt) REVERT: C8 2 LYS cc_start: 0.9427 (mtpp) cc_final: 0.8997 (mtmm) REVERT: C9 2 GLU cc_start: 0.9210 (pm20) cc_final: 0.8878 (pm20) REVERT: DA 2 LYS cc_start: 0.9437 (OUTLIER) cc_final: 0.8880 (mtmm) REVERT: DB 2 GLU cc_start: 0.9134 (pm20) cc_final: 0.8643 (pm20) REVERT: DB 6 GLU cc_start: 0.9165 (tm-30) cc_final: 0.8657 (tm-30) REVERT: DC 2 LYS cc_start: 0.9334 (mtpp) cc_final: 0.8940 (mtmm) REVERT: DC 4 LYS cc_start: 0.9642 (tttm) cc_final: 0.9116 (tptm) REVERT: DC 5 LYS cc_start: 0.8728 (tptt) cc_final: 0.8462 (tptp) REVERT: DD 2 GLU cc_start: 0.9189 (pm20) cc_final: 0.8856 (pm20) REVERT: DD 4 GLU cc_start: 0.9187 (OUTLIER) cc_final: 0.7743 (tm-30) REVERT: DD 6 GLU cc_start: 0.9178 (tm-30) cc_final: 0.8796 (tm-30) REVERT: DE 2 LYS cc_start: 0.9336 (OUTLIER) cc_final: 0.8778 (ptpp) REVERT: DF 2 GLU cc_start: 0.9228 (pm20) cc_final: 0.8834 (pm20) REVERT: DG 2 LYS cc_start: 0.9514 (OUTLIER) cc_final: 0.8860 (mtmm) REVERT: DG 4 LYS cc_start: 0.9633 (ttmm) cc_final: 0.8974 (ttpp) REVERT: DH 2 GLU cc_start: 0.9257 (pm20) cc_final: 0.8611 (pm20) REVERT: DI 2 LYS cc_start: 0.9407 (mtpp) cc_final: 0.9025 (mtmm) REVERT: DJ 7 TYR cc_start: 0.9587 (t80) cc_final: 0.8491 (m-80) REVERT: DK 2 LYS cc_start: 0.9525 (OUTLIER) cc_final: 0.8966 (ptpp) REVERT: DK 4 LYS cc_start: 0.9594 (tttm) cc_final: 0.9341 (tttm) REVERT: DL 2 GLU cc_start: 0.9299 (pm20) cc_final: 0.8857 (pm20) REVERT: DL 6 GLU cc_start: 0.9007 (tm-30) cc_final: 0.8416 (tm-30) REVERT: DM 2 LYS cc_start: 0.9425 (mtpp) cc_final: 0.8901 (mtmm) REVERT: DM 4 LYS cc_start: 0.9602 (tttm) cc_final: 0.8931 (ttpp) REVERT: DN 2 GLU cc_start: 0.9170 (pm20) cc_final: 0.8822 (pm20) REVERT: DO 2 LYS cc_start: 0.9428 (mtpp) cc_final: 0.8992 (mtmm) REVERT: DO 4 LYS cc_start: 0.9656 (tttm) cc_final: 0.8962 (tmmt) REVERT: DO 5 LYS cc_start: 0.9328 (mmmm) cc_final: 0.9040 (tppt) REVERT: DP 2 GLU cc_start: 0.9235 (pm20) cc_final: 0.8809 (pm20) REVERT: DP 4 GLU cc_start: 0.9181 (OUTLIER) cc_final: 0.8096 (tm-30) REVERT: DQ 2 LYS cc_start: 0.9586 (OUTLIER) cc_final: 0.9078 (ptpp) REVERT: DR 2 GLU cc_start: 0.9213 (pm20) cc_final: 0.8430 (pm20) REVERT: DR 7 TYR cc_start: 0.9202 (OUTLIER) cc_final: 0.8652 (m-80) REVERT: DS 2 LYS cc_start: 0.9432 (mtpp) cc_final: 0.8893 (mtmm) REVERT: DT 2 GLU cc_start: 0.9216 (pm20) cc_final: 0.8776 (pm20) REVERT: DT 7 TYR cc_start: 0.9528 (OUTLIER) cc_final: 0.8471 (m-80) REVERT: DU 2 LYS cc_start: 0.9441 (OUTLIER) cc_final: 0.8905 (mtmm) REVERT: DU 4 LYS cc_start: 0.9512 (ttmm) cc_final: 0.9263 (ttmm) REVERT: DV 2 GLU cc_start: 0.9191 (pm20) cc_final: 0.8797 (pm20) REVERT: DV 6 GLU cc_start: 0.8843 (tm-30) cc_final: 0.8038 (tm-30) REVERT: DW 2 LYS cc_start: 0.9447 (mtpp) cc_final: 0.8792 (ptpp) REVERT: DX 6 GLU cc_start: 0.8855 (tm-30) cc_final: 0.8469 (tm-30) REVERT: DY 2 LYS cc_start: 0.9296 (mtpp) cc_final: 0.8964 (mtmm) REVERT: DZ 2 GLU cc_start: 0.9238 (pm20) cc_final: 0.9022 (pm20) REVERT: DZ 6 GLU cc_start: 0.9182 (tm-30) cc_final: 0.8859 (tm-30) REVERT: D0 2 LYS cc_start: 0.9429 (OUTLIER) cc_final: 0.9101 (mtmm) REVERT: D0 4 LYS cc_start: 0.9588 (ttmm) cc_final: 0.8697 (ttpp) REVERT: D1 2 GLU cc_start: 0.9205 (pm20) cc_final: 0.8774 (pm20) REVERT: D2 2 LYS cc_start: 0.9462 (mtpp) cc_final: 0.9008 (mtmm) REVERT: D3 2 GLU cc_start: 0.9257 (pm20) cc_final: 0.8652 (pm20) REVERT: D3 4 GLU cc_start: 0.9160 (OUTLIER) cc_final: 0.8153 (tm-30) REVERT: D4 2 LYS cc_start: 0.9460 (OUTLIER) cc_final: 0.8910 (mtmm) REVERT: D5 2 GLU cc_start: 0.9296 (pm20) cc_final: 0.8591 (pm20) REVERT: D6 2 LYS cc_start: 0.9321 (OUTLIER) cc_final: 0.8918 (ptpp) REVERT: D6 4 LYS cc_start: 0.9655 (tttm) cc_final: 0.9085 (tptm) REVERT: D9 2 GLU cc_start: 0.9284 (pm20) cc_final: 0.8801 (pm20) REVERT: D9 4 GLU cc_start: 0.9257 (OUTLIER) cc_final: 0.7851 (tm-30) REVERT: EA 2 LYS cc_start: 0.9302 (OUTLIER) cc_final: 0.8824 (mtmm) REVERT: EA 4 LYS cc_start: 0.9584 (ttmm) cc_final: 0.9277 (ttmm) REVERT: EB 2 GLU cc_start: 0.9268 (pm20) cc_final: 0.9047 (pm20) REVERT: EB 4 GLU cc_start: 0.9189 (OUTLIER) cc_final: 0.7581 (tm-30) REVERT: EC 4 LYS cc_start: 0.9627 (tttm) cc_final: 0.9048 (ttpp) REVERT: ED 2 GLU cc_start: 0.9110 (pm20) cc_final: 0.8696 (pm20) REVERT: ED 4 GLU cc_start: 0.9195 (OUTLIER) cc_final: 0.7833 (tm-30) REVERT: ED 5 TYR cc_start: 0.8704 (m-80) cc_final: 0.8430 (m-80) REVERT: ED 6 GLU cc_start: 0.8751 (tm-30) cc_final: 0.7861 (tm-30) REVERT: ED 7 TYR cc_start: 0.9266 (OUTLIER) cc_final: 0.8566 (t80) REVERT: EE 4 LYS cc_start: 0.9594 (ttmm) cc_final: 0.9296 (ttmm) REVERT: EF 2 GLU cc_start: 0.9246 (pm20) cc_final: 0.8394 (pm20) REVERT: EF 5 TYR cc_start: 0.8870 (m-80) cc_final: 0.8525 (m-80) REVERT: EF 7 TYR cc_start: 0.9479 (OUTLIER) cc_final: 0.8671 (m-80) REVERT: EG 2 LYS cc_start: 0.9367 (OUTLIER) cc_final: 0.8900 (ptpp) REVERT: EH 2 GLU cc_start: 0.9099 (pm20) cc_final: 0.8689 (pm20) REVERT: EI 2 LYS cc_start: 0.9303 (mtpp) cc_final: 0.8957 (mtmm) REVERT: EJ 7 TYR cc_start: 0.9569 (OUTLIER) cc_final: 0.8488 (m-80) REVERT: EK 2 LYS cc_start: 0.9390 (OUTLIER) cc_final: 0.8663 (ptpp) REVERT: EK 4 LYS cc_start: 0.9648 (ttmm) cc_final: 0.9424 (ttmm) REVERT: EM 2 LYS cc_start: 0.9366 (mtpp) cc_final: 0.8833 (mtmm) REVERT: EM 4 LYS cc_start: 0.9572 (tttm) cc_final: 0.9158 (ttpp) REVERT: EN 2 GLU cc_start: 0.9123 (pm20) cc_final: 0.8860 (pm20) REVERT: EO 2 LYS cc_start: 0.9357 (OUTLIER) cc_final: 0.8948 (mtmm) REVERT: EO 4 LYS cc_start: 0.9577 (ttmm) cc_final: 0.9358 (ttmm) REVERT: EQ 2 LYS cc_start: 0.9285 (OUTLIER) cc_final: 0.8825 (ptpp) REVERT: EQ 4 LYS cc_start: 0.9631 (tttm) cc_final: 0.8998 (tptm) REVERT: ER 2 GLU cc_start: 0.9139 (pm20) cc_final: 0.8898 (pm20) REVERT: ER 5 TYR cc_start: 0.8636 (m-80) cc_final: 0.8428 (m-10) REVERT: ES 2 LYS cc_start: 0.9453 (mtpp) cc_final: 0.9102 (mtmm) REVERT: ES 5 LYS cc_start: 0.8816 (mppt) cc_final: 0.8037 (mppt) REVERT: ET 2 GLU cc_start: 0.9221 (pm20) cc_final: 0.9010 (pm20) REVERT: ET 4 GLU cc_start: 0.9171 (OUTLIER) cc_final: 0.7924 (tm-30) REVERT: EU 2 LYS cc_start: 0.9447 (OUTLIER) cc_final: 0.8974 (ptpp) REVERT: EU 5 LYS cc_start: 0.9456 (mmmm) cc_final: 0.9181 (mmmm) REVERT: EV 2 GLU cc_start: 0.9256 (pm20) cc_final: 0.8543 (pm20) REVERT: EW 2 LYS cc_start: 0.9382 (OUTLIER) cc_final: 0.8952 (mtmm) REVERT: EW 4 LYS cc_start: 0.9666 (tttm) cc_final: 0.9157 (tptm) REVERT: EW 5 LYS cc_start: 0.9539 (mmmm) cc_final: 0.9330 (tppt) REVERT: EW 6 LYS cc_start: 0.8702 (tptm) cc_final: 0.8382 (tptt) REVERT: EX 2 GLU cc_start: 0.9119 (pm20) cc_final: 0.8887 (pm20) REVERT: EY 5 LYS cc_start: 0.9497 (mmmm) cc_final: 0.9230 (tppp) REVERT: EZ 4 GLU cc_start: 0.9163 (OUTLIER) cc_final: 0.7918 (tm-30) REVERT: EZ 7 TYR cc_start: 0.9487 (t80) cc_final: 0.8390 (m-80) REVERT: E0 2 LYS cc_start: 0.9453 (OUTLIER) cc_final: 0.8688 (ptpp) REVERT: E2 2 LYS cc_start: 0.9349 (mtpp) cc_final: 0.8761 (mtmm) REVERT: E3 2 GLU cc_start: 0.9193 (pm20) cc_final: 0.8825 (pm20) REVERT: E4 4 LYS cc_start: 0.9541 (ttmm) cc_final: 0.9051 (tppt) REVERT: E5 4 GLU cc_start: 0.9065 (OUTLIER) cc_final: 0.7754 (tm-30) REVERT: E6 3 LYS cc_start: 0.9221 (OUTLIER) cc_final: 0.8511 (ttmm) REVERT: E6 4 LYS cc_start: 0.5318 (OUTLIER) cc_final: 0.4204 (mmmt) REVERT: E6 6 LYS cc_start: 0.8713 (tptm) cc_final: 0.8365 (tptt) REVERT: E7 4 GLU cc_start: 0.9298 (OUTLIER) cc_final: 0.8515 (tm-30) REVERT: E7 7 TYR cc_start: 0.5446 (OUTLIER) cc_final: 0.3088 (p90) outliers start: 231 outliers final: 52 residues processed: 807 average time/residue: 0.5762 time to fit residues: 605.4462 Evaluate side-chains 833 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 172 poor density : 661 time to evaluate : 3.433 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 7 TYR Chi-restraints excluded: chain A residue 2 LYS Chi-restraints excluded: chain A residue 5 LYS Chi-restraints excluded: chain E residue 5 LYS Chi-restraints excluded: chain F residue 7 TYR Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain H residue 7 TYR Chi-restraints excluded: chain J residue 7 TYR Chi-restraints excluded: chain K residue 5 LYS Chi-restraints excluded: chain L residue 7 TYR Chi-restraints excluded: chain M residue 5 LYS Chi-restraints excluded: chain Q residue 5 LYS Chi-restraints excluded: chain R residue 7 TYR Chi-restraints excluded: chain S residue 5 LYS Chi-restraints excluded: chain T residue 4 GLU Chi-restraints excluded: chain T residue 7 TYR Chi-restraints excluded: chain U residue 5 LYS Chi-restraints excluded: chain X residue 7 TYR Chi-restraints excluded: chain Z residue 7 TYR Chi-restraints excluded: chain 0 residue 6 LYS Chi-restraints excluded: chain 5 residue 7 TYR Chi-restraints excluded: chain 7 residue 4 GLU Chi-restraints excluded: chain 7 residue 7 TYR Chi-restraints excluded: chain 8 residue 5 LYS Chi-restraints excluded: chain 8 residue 6 LYS Chi-restraints excluded: chain 9 residue 7 TYR Chi-restraints excluded: chain a residue 5 LYS Chi-restraints excluded: chain c residue 5 LYS Chi-restraints excluded: chain e residue 5 LYS Chi-restraints excluded: chain f residue 7 TYR Chi-restraints excluded: chain g residue 6 LYS Chi-restraints excluded: chain h residue 4 GLU Chi-restraints excluded: chain h residue 7 TYR Chi-restraints excluded: chain k residue 5 LYS Chi-restraints excluded: chain k residue 6 LYS Chi-restraints excluded: chain l residue 7 TYR Chi-restraints excluded: chain m residue 6 LYS Chi-restraints excluded: chain n residue 7 TYR Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain p residue 7 TYR Chi-restraints excluded: chain s residue 5 LYS Chi-restraints excluded: chain t residue 4 GLU Chi-restraints excluded: chain t residue 7 TYR Chi-restraints excluded: chain w residue 5 LYS Chi-restraints excluded: chain x residue 4 GLU Chi-restraints excluded: chain x residue 7 TYR Chi-restraints excluded: chain y residue 5 LYS Chi-restraints excluded: chain z residue 7 TYR Chi-restraints excluded: chain AA residue 2 LYS Chi-restraints excluded: chain AA residue 5 LYS Chi-restraints excluded: chain AC residue 5 LYS Chi-restraints excluded: chain AD residue 4 GLU Chi-restraints excluded: chain AE residue 5 LYS Chi-restraints excluded: chain AG residue 5 LYS Chi-restraints excluded: chain AH residue 7 TYR Chi-restraints excluded: chain AJ residue 7 TYR Chi-restraints excluded: chain AL residue 7 TYR Chi-restraints excluded: chain AM residue 5 LYS Chi-restraints excluded: chain AN residue 7 TYR Chi-restraints excluded: chain AO residue 5 LYS Chi-restraints excluded: chain AP residue 7 TYR Chi-restraints excluded: chain AR residue 4 GLU Chi-restraints excluded: chain AS residue 5 LYS Chi-restraints excluded: chain AS residue 6 LYS Chi-restraints excluded: chain AT residue 7 TYR Chi-restraints excluded: chain AU residue 5 LYS Chi-restraints excluded: chain AY residue 5 LYS Chi-restraints excluded: chain AZ residue 7 TYR Chi-restraints excluded: chain A0 residue 5 LYS Chi-restraints excluded: chain A1 residue 4 GLU Chi-restraints excluded: chain A1 residue 7 TYR Chi-restraints excluded: chain A2 residue 5 LYS Chi-restraints excluded: chain A2 residue 6 LYS Chi-restraints excluded: chain A3 residue 7 TYR Chi-restraints excluded: chain A5 residue 3 TYR Chi-restraints excluded: chain A6 residue 5 LYS Chi-restraints excluded: chain A7 residue 7 TYR Chi-restraints excluded: chain A8 residue 6 LYS Chi-restraints excluded: chain BA residue 5 LYS Chi-restraints excluded: chain BB residue 4 GLU Chi-restraints excluded: chain BB residue 7 TYR Chi-restraints excluded: chain BC residue 5 LYS Chi-restraints excluded: chain BE residue 5 LYS Chi-restraints excluded: chain BF residue 7 TYR Chi-restraints excluded: chain BH residue 4 GLU Chi-restraints excluded: chain BH residue 7 TYR Chi-restraints excluded: chain BJ residue 7 TYR Chi-restraints excluded: chain BK residue 5 LYS Chi-restraints excluded: chain BM residue 5 LYS Chi-restraints excluded: chain BN residue 4 GLU Chi-restraints excluded: chain BO residue 5 LYS Chi-restraints excluded: chain BP residue 7 TYR Chi-restraints excluded: chain BQ residue 2 LYS Chi-restraints excluded: chain BQ residue 5 LYS Chi-restraints excluded: chain BR residue 3 TYR Chi-restraints excluded: chain BS residue 5 LYS Chi-restraints excluded: chain BT residue 7 TYR Chi-restraints excluded: chain BV residue 3 TYR Chi-restraints excluded: chain BW residue 2 LYS Chi-restraints excluded: chain BW residue 5 LYS Chi-restraints excluded: chain B0 residue 2 LYS Chi-restraints excluded: chain B1 residue 4 GLU Chi-restraints excluded: chain B2 residue 2 LYS Chi-restraints excluded: chain B5 residue 4 GLU Chi-restraints excluded: chain B6 residue 2 LYS Chi-restraints excluded: chain CA residue 2 LYS Chi-restraints excluded: chain CB residue 7 TYR Chi-restraints excluded: chain CC residue 2 LYS Chi-restraints excluded: chain CD residue 4 GLU Chi-restraints excluded: chain CF residue 4 GLU Chi-restraints excluded: chain CF residue 7 TYR Chi-restraints excluded: chain CG residue 2 LYS Chi-restraints excluded: chain CH residue 7 TYR Chi-restraints excluded: chain CJ residue 7 TYR Chi-restraints excluded: chain CK residue 2 LYS Chi-restraints excluded: chain CM residue 2 LYS Chi-restraints excluded: chain CQ residue 2 LYS Chi-restraints excluded: chain CR residue 4 GLU Chi-restraints excluded: chain CS residue 4 LYS Chi-restraints excluded: chain CT residue 7 TYR Chi-restraints excluded: chain CU residue 2 LYS Chi-restraints excluded: chain CV residue 4 GLU Chi-restraints excluded: chain C0 residue 2 LYS Chi-restraints excluded: chain C4 residue 2 LYS Chi-restraints excluded: chain C6 residue 2 LYS Chi-restraints excluded: chain C7 residue 7 TYR Chi-restraints excluded: chain DA residue 2 LYS Chi-restraints excluded: chain DB residue 7 TYR Chi-restraints excluded: chain DD residue 4 GLU Chi-restraints excluded: chain DE residue 2 LYS Chi-restraints excluded: chain DG residue 2 LYS Chi-restraints excluded: chain DK residue 2 LYS Chi-restraints excluded: chain DN residue 7 TYR Chi-restraints excluded: chain DP residue 4 GLU Chi-restraints excluded: chain DQ residue 2 LYS Chi-restraints excluded: chain DR residue 7 TYR Chi-restraints excluded: chain DT residue 7 TYR Chi-restraints excluded: chain DU residue 2 LYS Chi-restraints excluded: chain DW residue 4 LYS Chi-restraints excluded: chain D0 residue 2 LYS Chi-restraints excluded: chain D1 residue 7 TYR Chi-restraints excluded: chain D3 residue 4 GLU Chi-restraints excluded: chain D4 residue 2 LYS Chi-restraints excluded: chain D6 residue 2 LYS Chi-restraints excluded: chain D9 residue 4 GLU Chi-restraints excluded: chain D9 residue 7 TYR Chi-restraints excluded: chain EA residue 2 LYS Chi-restraints excluded: chain EB residue 4 GLU Chi-restraints excluded: chain ED residue 4 GLU Chi-restraints excluded: chain ED residue 7 TYR Chi-restraints excluded: chain EE residue 2 LYS Chi-restraints excluded: chain EF residue 7 TYR Chi-restraints excluded: chain EG residue 2 LYS Chi-restraints excluded: chain EJ residue 7 TYR Chi-restraints excluded: chain EK residue 2 LYS Chi-restraints excluded: chain EO residue 2 LYS Chi-restraints excluded: chain EQ residue 2 LYS Chi-restraints excluded: chain ET residue 4 GLU Chi-restraints excluded: chain EU residue 2 LYS Chi-restraints excluded: chain EV residue 7 TYR Chi-restraints excluded: chain EW residue 2 LYS Chi-restraints excluded: chain EX residue 7 TYR Chi-restraints excluded: chain EY residue 2 LYS Chi-restraints excluded: chain EZ residue 4 GLU Chi-restraints excluded: chain E0 residue 2 LYS Chi-restraints excluded: chain E2 residue 4 LYS Chi-restraints excluded: chain E5 residue 4 GLU Chi-restraints excluded: chain E6 residue 3 LYS Chi-restraints excluded: chain E6 residue 4 LYS Chi-restraints excluded: chain E7 residue 4 GLU Chi-restraints excluded: chain E7 residue 5 TYR Chi-restraints excluded: chain E7 residue 7 TYR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 2.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3270 r_free = 0.3270 target = 0.038118 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3107 r_free = 0.3107 target = 0.034769 restraints weight = 154224.767| |-----------------------------------------------------------------------------| r_work (start): 0.3100 rms_B_bonded: 3.01 r_work: 0.2986 rms_B_bonded: 3.17 restraints_weight: 0.5000 r_work (final): 0.2986 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8862 moved from start: 1.1600 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.090 0.341 22320 Z= 4.107 Angle : 3.891 27.500 29520 Z= 1.780 Chirality : 0.253 0.690 1440 Planarity : 0.016 0.046 2280 Dihedral : 31.656 89.899 2640 Min Nonbonded Distance : 1.937 Molprobity Statistics. All-atom Clashscore : 96.46 Ramachandran Plot: Outliers : 0.31 % Allowed : 42.81 % Favored : 56.88 % Rotamer: Outliers : 21.94 % Allowed : 31.11 % Favored : 46.94 % Cbeta Deviations : 18.06 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 5.33 % 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: -6.96 (0.14), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -5.30 (0.10), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.100 0.013 TYRAB 3 Details of bonding type rmsd covalent geometry : bond 0.09058 (22080) covalent geometry : angle 3.89051 (29520) Misc. bond : bond 0.00784 ( 240) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 904 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 316 poor density : 588 time to evaluate : 2.085 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 2 GLU cc_start: 0.9285 (pm20) cc_final: 0.8806 (pm20) REVERT: C 4 GLU cc_start: 0.8991 (OUTLIER) cc_final: 0.7413 (tm-30) REVERT: C 6 GLU cc_start: 0.8982 (tm-30) cc_final: 0.8707 (tm-30) REVERT: C 7 TYR cc_start: 0.9437 (OUTLIER) cc_final: 0.8904 (t80) REVERT: A 5 LYS cc_start: 0.6036 (OUTLIER) cc_final: 0.4830 (mmmt) REVERT: A 6 LYS cc_start: 0.9446 (OUTLIER) cc_final: 0.9005 (tptm) REVERT: E 5 LYS cc_start: 0.9135 (OUTLIER) cc_final: 0.8675 (mtmm) REVERT: G 5 LYS cc_start: 0.9295 (OUTLIER) cc_final: 0.8803 (mtmm) REVERT: H 4 GLU cc_start: 0.9050 (OUTLIER) cc_final: 0.8059 (tm-30) REVERT: J 2 GLU cc_start: 0.9168 (pm20) cc_final: 0.8800 (pm20) REVERT: J 7 TYR cc_start: 0.9461 (OUTLIER) cc_final: 0.9253 (t80) REVERT: K 5 LYS cc_start: 0.9001 (OUTLIER) cc_final: 0.8490 (mtmm) REVERT: L 2 GLU cc_start: 0.9248 (pm20) cc_final: 0.8667 (pm20) REVERT: O 5 LYS cc_start: 0.8881 (OUTLIER) cc_final: 0.8509 (mtmm) REVERT: P 4 GLU cc_start: 0.9300 (OUTLIER) cc_final: 0.8411 (tm-30) REVERT: P 6 GLU cc_start: 0.9229 (tm-30) cc_final: 0.8856 (tm-30) REVERT: Q 5 LYS cc_start: 0.9059 (OUTLIER) cc_final: 0.8546 (mtmm) REVERT: R 4 GLU cc_start: 0.9309 (OUTLIER) cc_final: 0.8129 (tm-30) REVERT: R 5 TYR cc_start: 0.9031 (m-10) cc_final: 0.8811 (m-80) REVERT: S 5 LYS cc_start: 0.8961 (OUTLIER) cc_final: 0.8470 (mtmm) REVERT: T 2 GLU cc_start: 0.9274 (pm20) cc_final: 0.9060 (pm20) REVERT: T 4 GLU cc_start: 0.9319 (OUTLIER) cc_final: 0.8408 (tm-30) REVERT: U 5 LYS cc_start: 0.8811 (OUTLIER) cc_final: 0.8251 (mtmm) REVERT: V 2 GLU cc_start: 0.9345 (pm20) cc_final: 0.8891 (pm20) REVERT: X 2 GLU cc_start: 0.9287 (pm20) cc_final: 0.9048 (pm20) REVERT: Y 2 LYS cc_start: 0.9645 (OUTLIER) cc_final: 0.9233 (ptmm) REVERT: Z 2 GLU cc_start: 0.9207 (pm20) cc_final: 0.8617 (pm20) REVERT: Z 7 TYR cc_start: 0.9498 (OUTLIER) cc_final: 0.9054 (t80) REVERT: 2 6 LYS cc_start: 0.9506 (tptm) cc_final: 0.9271 (tptp) REVERT: 3 2 GLU cc_start: 0.9272 (pm20) cc_final: 0.8901 (pm20) REVERT: 7 4 GLU cc_start: 0.9358 (OUTLIER) cc_final: 0.8188 (tm-30) REVERT: 7 6 GLU cc_start: 0.8985 (tm-30) cc_final: 0.8697 (tm-30) REVERT: 7 7 TYR cc_start: 0.9254 (OUTLIER) cc_final: 0.8972 (m-80) REVERT: 8 5 LYS cc_start: 0.8904 (OUTLIER) cc_final: 0.8378 (mtmm) REVERT: 9 2 GLU cc_start: 0.9187 (pm20) cc_final: 0.8960 (pm20) REVERT: 9 4 GLU cc_start: 0.9166 (OUTLIER) cc_final: 0.7948 (tm-30) REVERT: a 5 LYS cc_start: 0.9118 (OUTLIER) cc_final: 0.8574 (mtmm) REVERT: b 4 GLU cc_start: 0.9211 (OUTLIER) cc_final: 0.8097 (tm-30) REVERT: b 6 GLU cc_start: 0.9196 (tm-30) cc_final: 0.8766 (tm-30) REVERT: b 7 TYR cc_start: 0.9585 (OUTLIER) cc_final: 0.9164 (t80) REVERT: c 6 LYS cc_start: 0.9307 (tptm) cc_final: 0.8935 (tptp) REVERT: d 6 GLU cc_start: 0.9162 (tm-30) cc_final: 0.8657 (tm-30) REVERT: e 5 LYS cc_start: 0.8868 (OUTLIER) cc_final: 0.8081 (mtmm) REVERT: f 2 GLU cc_start: 0.9233 (pm20) cc_final: 0.8589 (pm20) REVERT: h 4 GLU cc_start: 0.9337 (OUTLIER) cc_final: 0.8259 (tm-30) REVERT: h 6 GLU cc_start: 0.9057 (tm-30) cc_final: 0.8698 (tm-30) REVERT: h 7 TYR cc_start: 0.9316 (OUTLIER) cc_final: 0.8890 (t80) REVERT: j 2 GLU cc_start: 0.9212 (pm20) cc_final: 0.8882 (pm20) REVERT: k 5 LYS cc_start: 0.8772 (OUTLIER) cc_final: 0.8524 (mmmm) REVERT: n 7 TYR cc_start: 0.9444 (OUTLIER) cc_final: 0.8679 (m-80) REVERT: o 5 LYS cc_start: 0.8663 (OUTLIER) cc_final: 0.8447 (mtmm) REVERT: p 2 GLU cc_start: 0.9207 (pm20) cc_final: 0.8787 (pm20) REVERT: p 6 GLU cc_start: 0.9338 (tm-30) cc_final: 0.8732 (tm-30) REVERT: p 7 TYR cc_start: 0.9626 (OUTLIER) cc_final: 0.9256 (t80) REVERT: r 2 GLU cc_start: 0.9200 (pm20) cc_final: 0.8523 (pm20) REVERT: r 6 GLU cc_start: 0.9090 (tm-30) cc_final: 0.8564 (tm-30) REVERT: t 4 GLU cc_start: 0.9224 (OUTLIER) cc_final: 0.7993 (tm-30) REVERT: t 6 GLU cc_start: 0.9030 (tm-30) cc_final: 0.8528 (tm-30) REVERT: t 7 TYR cc_start: 0.9526 (OUTLIER) cc_final: 0.8959 (t80) REVERT: v 2 GLU cc_start: 0.9277 (pm20) cc_final: 0.8695 (pm20) REVERT: v 4 GLU cc_start: 0.9272 (OUTLIER) cc_final: 0.8347 (tm-30) REVERT: v 5 TYR cc_start: 0.8982 (m-10) cc_final: 0.8779 (m-10) REVERT: w 5 LYS cc_start: 0.9001 (OUTLIER) cc_final: 0.8497 (mtmm) REVERT: x 2 GLU cc_start: 0.9283 (pm20) cc_final: 0.8603 (pm20) REVERT: x 4 GLU cc_start: 0.9099 (OUTLIER) cc_final: 0.7963 (tm-30) REVERT: x 7 TYR cc_start: 0.9209 (OUTLIER) cc_final: 0.8951 (m-80) REVERT: y 2 LYS cc_start: 0.9623 (OUTLIER) cc_final: 0.9141 (ptmm) REVERT: y 5 LYS cc_start: 0.9069 (OUTLIER) cc_final: 0.8784 (mtmm) REVERT: z 4 GLU cc_start: 0.9327 (OUTLIER) cc_final: 0.8160 (tm-30) REVERT: AA 2 LYS cc_start: 0.9677 (OUTLIER) cc_final: 0.9169 (ptmm) REVERT: AA 5 LYS cc_start: 0.9006 (OUTLIER) cc_final: 0.8618 (mtmm) REVERT: AB 2 GLU cc_start: 0.9190 (pm20) cc_final: 0.8954 (pm20) REVERT: AB 4 GLU cc_start: 0.9232 (OUTLIER) cc_final: 0.8991 (tm-30) REVERT: AC 5 LYS cc_start: 0.9086 (OUTLIER) cc_final: 0.8552 (mtmm) REVERT: AD 2 GLU cc_start: 0.9173 (pm20) cc_final: 0.8399 (pm20) REVERT: AD 4 GLU cc_start: 0.9310 (OUTLIER) cc_final: 0.8325 (tm-30) REVERT: AF 2 GLU cc_start: 0.9181 (pm20) cc_final: 0.8497 (pm20) REVERT: AG 5 LYS cc_start: 0.9121 (OUTLIER) cc_final: 0.8370 (mtmm) REVERT: AH 2 GLU cc_start: 0.9229 (pm20) cc_final: 0.8722 (pm20) REVERT: AJ 2 GLU cc_start: 0.9230 (pm20) cc_final: 0.8688 (pm20) REVERT: AJ 5 TYR cc_start: 0.9016 (m-10) cc_final: 0.8457 (m-10) REVERT: AK 6 LYS cc_start: 0.9436 (tptm) cc_final: 0.9211 (tptp) REVERT: AL 2 GLU cc_start: 0.9124 (pm20) cc_final: 0.8915 (pm20) REVERT: AL 4 GLU cc_start: 0.9352 (OUTLIER) cc_final: 0.8975 (tm-30) REVERT: AM 5 LYS cc_start: 0.8743 (OUTLIER) cc_final: 0.8327 (mtmm) REVERT: AN 2 GLU cc_start: 0.9207 (pm20) cc_final: 0.8865 (pm20) REVERT: AO 5 LYS cc_start: 0.9016 (OUTLIER) cc_final: 0.8497 (mtmm) REVERT: AP 2 GLU cc_start: 0.9180 (pm20) cc_final: 0.8680 (pm20) REVERT: AR 2 GLU cc_start: 0.9179 (pm20) cc_final: 0.8748 (pm20) REVERT: AR 4 GLU cc_start: 0.9277 (OUTLIER) cc_final: 0.8056 (tm-30) REVERT: AS 5 LYS cc_start: 0.9143 (OUTLIER) cc_final: 0.8671 (mtmm) REVERT: AT 2 GLU cc_start: 0.9292 (pm20) cc_final: 0.8445 (pm20) REVERT: AT 7 TYR cc_start: 0.9348 (OUTLIER) cc_final: 0.8639 (t80) REVERT: AU 5 LYS cc_start: 0.9220 (OUTLIER) cc_final: 0.8875 (mtmm) REVERT: AX 6 GLU cc_start: 0.9027 (tm-30) cc_final: 0.8786 (tm-30) REVERT: AX 7 TYR cc_start: 0.9617 (m-80) cc_final: 0.9374 (m-80) REVERT: AY 5 LYS cc_start: 0.8844 (OUTLIER) cc_final: 0.8467 (mtmm) REVERT: A0 5 LYS cc_start: 0.9092 (OUTLIER) cc_final: 0.8692 (mtmm) REVERT: A1 2 GLU cc_start: 0.9153 (pm20) cc_final: 0.8788 (pm20) REVERT: A1 7 TYR cc_start: 0.9478 (OUTLIER) cc_final: 0.8209 (t80) REVERT: A2 5 LYS cc_start: 0.9016 (OUTLIER) cc_final: 0.8624 (mtmm) REVERT: A3 5 TYR cc_start: 0.9000 (m-80) cc_final: 0.8471 (m-10) REVERT: A4 6 LYS cc_start: 0.9175 (OUTLIER) cc_final: 0.8838 (tptp) REVERT: A6 5 LYS cc_start: 0.8909 (OUTLIER) cc_final: 0.8322 (mtmm) REVERT: A9 5 TYR cc_start: 0.9020 (m-10) cc_final: 0.8753 (m-10) REVERT: BA 2 LYS cc_start: 0.9698 (OUTLIER) cc_final: 0.9411 (ptmm) REVERT: BA 5 LYS cc_start: 0.9004 (OUTLIER) cc_final: 0.8335 (mtmm) REVERT: BC 5 LYS cc_start: 0.8947 (OUTLIER) cc_final: 0.8656 (mmmm) REVERT: BD 4 GLU cc_start: 0.9256 (OUTLIER) cc_final: 0.8115 (tm-30) REVERT: BE 2 LYS cc_start: 0.9649 (OUTLIER) cc_final: 0.9169 (ptmm) REVERT: BE 5 LYS cc_start: 0.9438 (OUTLIER) cc_final: 0.9088 (mtmm) REVERT: BG 5 LYS cc_start: 0.9156 (OUTLIER) cc_final: 0.8680 (mtmm) REVERT: BH 2 GLU cc_start: 0.9235 (pm20) cc_final: 0.8857 (pm20) REVERT: BH 4 GLU cc_start: 0.9219 (OUTLIER) cc_final: 0.7957 (tm-30) REVERT: BI 6 LYS cc_start: 0.9394 (OUTLIER) cc_final: 0.9159 (tttp) REVERT: BJ 2 GLU cc_start: 0.9227 (pm20) cc_final: 0.8536 (pm20) REVERT: BJ 4 GLU cc_start: 0.9262 (OUTLIER) cc_final: 0.8914 (tm-30) REVERT: BJ 5 TYR cc_start: 0.9038 (m-10) cc_final: 0.8747 (m-10) REVERT: BK 2 LYS cc_start: 0.9708 (OUTLIER) cc_final: 0.9473 (ptmm) REVERT: BK 5 LYS cc_start: 0.8978 (OUTLIER) cc_final: 0.8684 (mtmm) REVERT: BL 6 GLU cc_start: 0.9147 (tm-30) cc_final: 0.8634 (tm-30) REVERT: BN 4 GLU cc_start: 0.9452 (OUTLIER) cc_final: 0.8089 (tm-30) REVERT: BN 6 GLU cc_start: 0.9328 (tm-30) cc_final: 0.9064 (tm-30) REVERT: BP 4 GLU cc_start: 0.9374 (OUTLIER) cc_final: 0.8815 (tm-30) REVERT: BP 6 GLU cc_start: 0.9079 (tm-30) cc_final: 0.8656 (tm-30) REVERT: BP 7 TYR cc_start: 0.9296 (OUTLIER) cc_final: 0.8982 (t80) REVERT: BQ 2 LYS cc_start: 0.9651 (OUTLIER) cc_final: 0.9184 (ptmm) REVERT: BQ 5 LYS cc_start: 0.8991 (OUTLIER) cc_final: 0.8666 (mtmm) REVERT: BR 2 GLU cc_start: 0.9243 (pm20) cc_final: 0.8819 (pm20) REVERT: BR 6 GLU cc_start: 0.9214 (tm-30) cc_final: 0.8755 (tm-30) REVERT: BS 5 LYS cc_start: 0.8776 (OUTLIER) cc_final: 0.8160 (mtmm) REVERT: BT 4 GLU cc_start: 0.9313 (OUTLIER) cc_final: 0.7930 (tm-30) REVERT: BU 6 LYS cc_start: 0.5856 (OUTLIER) cc_final: 0.4941 (tppt) REVERT: BW 5 LYS cc_start: 0.5399 (OUTLIER) cc_final: 0.4709 (mmmt) REVERT: BW 7 LYS cc_start: 0.8950 (OUTLIER) cc_final: 0.7284 (pttm) REVERT: BX 2 GLU cc_start: 0.6607 (OUTLIER) cc_final: 0.4983 (pm20) REVERT: BY 4 LYS cc_start: 0.9735 (tttm) cc_final: 0.9325 (ttpp) REVERT: BY 5 LYS cc_start: 0.9185 (mtmm) cc_final: 0.8959 (mtmm) REVERT: B0 2 LYS cc_start: 0.9563 (OUTLIER) cc_final: 0.9020 (ptpp) REVERT: B1 2 GLU cc_start: 0.9383 (pm20) cc_final: 0.8437 (pm20) REVERT: B2 2 LYS cc_start: 0.9462 (OUTLIER) cc_final: 0.8972 (mtmm) REVERT: B2 4 LYS cc_start: 0.9664 (tttm) cc_final: 0.9142 (ttpp) REVERT: B3 2 GLU cc_start: 0.9178 (pm20) cc_final: 0.8768 (pm20) REVERT: B4 2 LYS cc_start: 0.9419 (OUTLIER) cc_final: 0.8906 (mtmm) REVERT: B4 5 LYS cc_start: 0.9479 (mmmm) cc_final: 0.9246 (mmmm) REVERT: B5 2 GLU cc_start: 0.9153 (pm20) cc_final: 0.8708 (pm20) REVERT: B5 4 GLU cc_start: 0.9003 (OUTLIER) cc_final: 0.7903 (tm-30) REVERT: B6 2 LYS cc_start: 0.9343 (OUTLIER) cc_final: 0.8956 (mtmm) REVERT: B6 4 LYS cc_start: 0.9577 (tttm) cc_final: 0.8658 (tmmt) REVERT: B8 4 LYS cc_start: 0.9696 (ttmm) cc_final: 0.9249 (ttpp) REVERT: CA 2 LYS cc_start: 0.9561 (OUTLIER) cc_final: 0.9106 (mtmm) REVERT: CA 4 LYS cc_start: 0.9596 (tttm) cc_final: 0.9390 (tptt) REVERT: CB 6 GLU cc_start: 0.9406 (tm-30) cc_final: 0.9199 (tm-30) REVERT: CB 7 TYR cc_start: 0.9367 (OUTLIER) cc_final: 0.8851 (m-80) REVERT: CC 2 LYS cc_start: 0.9371 (OUTLIER) cc_final: 0.9040 (ptpp) REVERT: CC 4 LYS cc_start: 0.9649 (tttm) cc_final: 0.8830 (ttpp) REVERT: CD 4 GLU cc_start: 0.9339 (OUTLIER) cc_final: 0.8122 (tm-30) REVERT: CE 2 LYS cc_start: 0.9440 (mtpp) cc_final: 0.9151 (mtmm) REVERT: CE 4 LYS cc_start: 0.9645 (tttm) cc_final: 0.8962 (tmmt) REVERT: CF 2 GLU cc_start: 0.9294 (pm20) cc_final: 0.8681 (pm20) REVERT: CF 4 GLU cc_start: 0.9380 (OUTLIER) cc_final: 0.7969 (tm-30) REVERT: CF 7 TYR cc_start: 0.9488 (t80) cc_final: 0.9078 (t80) REVERT: CG 2 LYS cc_start: 0.9362 (OUTLIER) cc_final: 0.8900 (ptpp) REVERT: CG 4 LYS cc_start: 0.9537 (tttm) cc_final: 0.9037 (ttmm) REVERT: CH 6 GLU cc_start: 0.9214 (tm-30) cc_final: 0.8622 (tm-30) REVERT: CI 2 LYS cc_start: 0.9312 (mtpp) cc_final: 0.8996 (mtmm) REVERT: CI 4 LYS cc_start: 0.9668 (ttmm) cc_final: 0.8890 (ttpp) REVERT: CJ 2 GLU cc_start: 0.9188 (OUTLIER) cc_final: 0.8581 (pm20) REVERT: CJ 7 TYR cc_start: 0.9504 (OUTLIER) cc_final: 0.8088 (m-80) REVERT: CL 2 GLU cc_start: 0.9288 (pm20) cc_final: 0.8620 (pm20) REVERT: CL 3 TYR cc_start: 0.9288 (OUTLIER) cc_final: 0.9046 (t80) REVERT: CM 2 LYS cc_start: 0.9309 (OUTLIER) cc_final: 0.8921 (mtmm) REVERT: CM 5 LYS cc_start: 0.9220 (mtmm) cc_final: 0.8947 (mtmm) REVERT: CN 2 GLU cc_start: 0.9227 (OUTLIER) cc_final: 0.8973 (pm20) REVERT: CN 4 GLU cc_start: 0.9236 (OUTLIER) cc_final: 0.8131 (tm-30) REVERT: CO 2 LYS cc_start: 0.9329 (OUTLIER) cc_final: 0.9030 (mtmm) REVERT: CO 3 LYS cc_start: 0.9349 (OUTLIER) cc_final: 0.8279 (ttmm) REVERT: CP 4 GLU cc_start: 0.9403 (OUTLIER) cc_final: 0.8146 (tm-30) REVERT: CQ 4 LYS cc_start: 0.9581 (tttm) cc_final: 0.8647 (tmmt) REVERT: CR 4 GLU cc_start: 0.9228 (OUTLIER) cc_final: 0.7514 (tm-30) REVERT: CS 2 LYS cc_start: 0.9380 (OUTLIER) cc_final: 0.8923 (ptpp) REVERT: CS 5 LYS cc_start: 0.9577 (mmmm) cc_final: 0.9216 (tppt) REVERT: CT 4 GLU cc_start: 0.9270 (OUTLIER) cc_final: 0.7991 (tm-30) REVERT: CU 2 LYS cc_start: 0.9398 (OUTLIER) cc_final: 0.9183 (mtmm) REVERT: CV 4 GLU cc_start: 0.9285 (OUTLIER) cc_final: 0.8171 (tm-30) REVERT: CV 6 GLU cc_start: 0.9112 (tm-30) cc_final: 0.8360 (tm-30) REVERT: CW 2 LYS cc_start: 0.9359 (OUTLIER) cc_final: 0.8782 (ptpp) REVERT: CW 4 LYS cc_start: 0.9727 (ttmm) cc_final: 0.9081 (ttpp) REVERT: CX 2 GLU cc_start: 0.9159 (pm20) cc_final: 0.8535 (pm20) REVERT: CX 4 GLU cc_start: 0.9210 (OUTLIER) cc_final: 0.7750 (tm-30) REVERT: CY 2 LYS cc_start: 0.9364 (mtpp) cc_final: 0.9029 (mtmm) REVERT: C0 2 LYS cc_start: 0.9480 (OUTLIER) cc_final: 0.9018 (ptpp) REVERT: C0 4 LYS cc_start: 0.9638 (tttm) cc_final: 0.9366 (tptt) REVERT: C0 5 LYS cc_start: 0.9481 (OUTLIER) cc_final: 0.9131 (tppp) REVERT: C1 4 GLU cc_start: 0.9191 (OUTLIER) cc_final: 0.7513 (tm-30) REVERT: C1 7 TYR cc_start: 0.9420 (OUTLIER) cc_final: 0.8642 (m-80) REVERT: C2 2 LYS cc_start: 0.9334 (OUTLIER) cc_final: 0.9034 (mtmm) REVERT: C2 4 LYS cc_start: 0.9568 (tttm) cc_final: 0.9032 (tttm) REVERT: C3 4 GLU cc_start: 0.9254 (OUTLIER) cc_final: 0.8128 (tm-30) REVERT: C4 5 LYS cc_start: 0.9560 (OUTLIER) cc_final: 0.9137 (tppt) REVERT: C6 2 LYS cc_start: 0.9499 (OUTLIER) cc_final: 0.9011 (ptpp) REVERT: C6 4 LYS cc_start: 0.9492 (ttmm) cc_final: 0.8907 (ttpp) REVERT: C7 4 GLU cc_start: 0.9289 (OUTLIER) cc_final: 0.8103 (tm-30) REVERT: C8 2 LYS cc_start: 0.9427 (OUTLIER) cc_final: 0.9010 (mtmm) REVERT: C8 3 LYS cc_start: 0.9200 (OUTLIER) cc_final: 0.8435 (ttmm) REVERT: C9 4 GLU cc_start: 0.9246 (OUTLIER) cc_final: 0.8500 (tm-30) REVERT: DA 2 LYS cc_start: 0.9540 (OUTLIER) cc_final: 0.8999 (ptpp) REVERT: DB 2 GLU cc_start: 0.9170 (pm20) cc_final: 0.8826 (pm20) REVERT: DB 6 GLU cc_start: 0.9236 (tm-30) cc_final: 0.9023 (tm-30) REVERT: DC 2 LYS cc_start: 0.9351 (mtpp) cc_final: 0.9067 (mtmm) REVERT: DC 4 LYS cc_start: 0.9646 (tttm) cc_final: 0.9105 (tptm) REVERT: DD 4 GLU cc_start: 0.9257 (OUTLIER) cc_final: 0.7966 (tm-30) REVERT: DE 2 LYS cc_start: 0.9390 (OUTLIER) cc_final: 0.8927 (ptpp) REVERT: DF 2 GLU cc_start: 0.9279 (pm20) cc_final: 0.8813 (pm20) REVERT: DG 2 LYS cc_start: 0.9528 (OUTLIER) cc_final: 0.8927 (mtmm) REVERT: DG 4 LYS cc_start: 0.9665 (ttmm) cc_final: 0.9083 (ttpp) REVERT: DG 5 LYS cc_start: 0.9518 (mmmm) cc_final: 0.9240 (mmmm) REVERT: DH 4 GLU cc_start: 0.9158 (OUTLIER) cc_final: 0.7900 (tm-30) REVERT: DI 2 LYS cc_start: 0.9401 (mtpp) cc_final: 0.9091 (mtmm) REVERT: DJ 4 GLU cc_start: 0.9205 (OUTLIER) cc_final: 0.8417 (tm-30) REVERT: DJ 5 TYR cc_start: 0.9306 (OUTLIER) cc_final: 0.8399 (t80) REVERT: DJ 7 TYR cc_start: 0.9557 (OUTLIER) cc_final: 0.8381 (m-80) REVERT: DK 4 LYS cc_start: 0.9628 (tttm) cc_final: 0.8731 (tmmt) REVERT: DL 2 GLU cc_start: 0.9343 (pm20) cc_final: 0.8912 (pm20) REVERT: DL 4 GLU cc_start: 0.9286 (OUTLIER) cc_final: 0.8022 (tm-30) REVERT: DM 2 LYS cc_start: 0.9424 (OUTLIER) cc_final: 0.9075 (mtmm) REVERT: DM 4 LYS cc_start: 0.9595 (tttm) cc_final: 0.8971 (ttpp) REVERT: DN 2 GLU cc_start: 0.9201 (OUTLIER) cc_final: 0.8680 (pm20) REVERT: DO 4 LYS cc_start: 0.9649 (tttm) cc_final: 0.8933 (tmmt) REVERT: DP 2 GLU cc_start: 0.9234 (pm20) cc_final: 0.8885 (pm20) REVERT: DQ 2 LYS cc_start: 0.9566 (OUTLIER) cc_final: 0.9062 (ptpp) REVERT: DQ 4 LYS cc_start: 0.9623 (ttmm) cc_final: 0.9181 (ttpp) REVERT: DR 2 GLU cc_start: 0.9264 (OUTLIER) cc_final: 0.8513 (pm20) REVERT: DR 4 GLU cc_start: 0.9236 (OUTLIER) cc_final: 0.7530 (tm-30) REVERT: DS 2 LYS cc_start: 0.9439 (OUTLIER) cc_final: 0.8962 (mtmm) REVERT: DS 5 LYS cc_start: 0.9019 (mtmm) cc_final: 0.8689 (mtmm) REVERT: DT 2 GLU cc_start: 0.9267 (pm20) cc_final: 0.8665 (pm20) REVERT: DU 2 LYS cc_start: 0.9494 (OUTLIER) cc_final: 0.9048 (ptpp) REVERT: DU 4 LYS cc_start: 0.9540 (ttmm) cc_final: 0.9158 (ttmm) REVERT: DV 2 GLU cc_start: 0.9213 (pm20) cc_final: 0.8785 (pm20) REVERT: DV 5 TYR cc_start: 0.8930 (m-10) cc_final: 0.8646 (m-10) REVERT: DW 2 LYS cc_start: 0.9404 (OUTLIER) cc_final: 0.8798 (ptpp) REVERT: DX 4 GLU cc_start: 0.9351 (OUTLIER) cc_final: 0.8182 (tm-30) REVERT: DY 2 LYS cc_start: 0.9295 (mtpp) cc_final: 0.8916 (mtmm) REVERT: DY 5 LYS cc_start: 0.8883 (mtmm) cc_final: 0.8026 (mtmm) REVERT: D0 2 LYS cc_start: 0.9399 (mtpp) cc_final: 0.9036 (mtmm) REVERT: D0 4 LYS cc_start: 0.9617 (ttmm) cc_final: 0.8825 (ttpp) REVERT: D0 5 LYS cc_start: 0.9526 (mtpp) cc_final: 0.9195 (ttmm) REVERT: D2 2 LYS cc_start: 0.9473 (mtpp) cc_final: 0.9026 (mtmm) REVERT: D3 4 GLU cc_start: 0.9257 (OUTLIER) cc_final: 0.8170 (tm-30) REVERT: D4 2 LYS cc_start: 0.9393 (OUTLIER) cc_final: 0.8983 (mtmm) REVERT: D5 2 GLU cc_start: 0.9298 (pm20) cc_final: 0.8663 (pm20) REVERT: D6 2 LYS cc_start: 0.9299 (OUTLIER) cc_final: 0.8962 (ptpp) REVERT: D6 4 LYS cc_start: 0.9635 (tttm) cc_final: 0.9137 (tptm) REVERT: D6 5 LYS cc_start: 0.9609 (OUTLIER) cc_final: 0.9270 (tppp) REVERT: D9 7 TYR cc_start: 0.9574 (OUTLIER) cc_final: 0.8775 (m-80) REVERT: EA 2 LYS cc_start: 0.9325 (OUTLIER) cc_final: 0.8814 (mtmm) REVERT: EA 4 LYS cc_start: 0.9644 (ttmm) cc_final: 0.8824 (ttpp) REVERT: EC 2 LYS cc_start: 0.9406 (mtpp) cc_final: 0.9150 (mtmm) REVERT: EC 4 LYS cc_start: 0.9630 (tttm) cc_final: 0.9050 (ttpp) REVERT: ED 2 GLU cc_start: 0.9165 (pm20) cc_final: 0.8762 (pm20) REVERT: EE 4 LYS cc_start: 0.9624 (ttmm) cc_final: 0.9400 (ttmm) REVERT: EF 2 GLU cc_start: 0.9237 (pm20) cc_final: 0.8613 (pm20) REVERT: EF 4 GLU cc_start: 0.9232 (OUTLIER) cc_final: 0.8109 (tm-30) REVERT: EF 7 TYR cc_start: 0.9529 (OUTLIER) cc_final: 0.8531 (m-80) REVERT: EG 2 LYS cc_start: 0.9471 (OUTLIER) cc_final: 0.9077 (ptpp) REVERT: EG 5 LYS cc_start: 0.9213 (mtmm) cc_final: 0.8827 (mtmm) REVERT: EI 2 LYS cc_start: 0.9320 (OUTLIER) cc_final: 0.8965 (ptpp) REVERT: EJ 2 GLU cc_start: 0.9208 (pm20) cc_final: 0.8973 (pm20) REVERT: EJ 4 GLU cc_start: 0.9433 (OUTLIER) cc_final: 0.8204 (tm-30) REVERT: EJ 7 TYR cc_start: 0.9584 (OUTLIER) cc_final: 0.8528 (m-80) REVERT: EK 2 LYS cc_start: 0.9359 (OUTLIER) cc_final: 0.9040 (ptpp) REVERT: EK 4 LYS cc_start: 0.9612 (ttmm) cc_final: 0.9374 (ttpt) REVERT: EL 2 GLU cc_start: 0.9155 (pm20) cc_final: 0.8420 (pm20) REVERT: EL 4 GLU cc_start: 0.9421 (OUTLIER) cc_final: 0.7940 (tm-30) REVERT: EM 2 LYS cc_start: 0.9365 (mtpp) cc_final: 0.8970 (mtmm) REVERT: EM 4 LYS cc_start: 0.9585 (tttm) cc_final: 0.8986 (ttpp) REVERT: EN 2 GLU cc_start: 0.9161 (OUTLIER) cc_final: 0.8830 (pm20) REVERT: EN 4 GLU cc_start: 0.9229 (OUTLIER) cc_final: 0.7938 (tm-30) REVERT: EN 7 TYR cc_start: 0.9503 (OUTLIER) cc_final: 0.8803 (m-80) REVERT: EO 2 LYS cc_start: 0.9387 (OUTLIER) cc_final: 0.9008 (mtmm) REVERT: EO 4 LYS cc_start: 0.9538 (ttmm) cc_final: 0.9187 (ttmm) REVERT: EP 2 GLU cc_start: 0.9291 (pm20) cc_final: 0.8706 (pm20) REVERT: EP 4 GLU cc_start: 0.9261 (OUTLIER) cc_final: 0.7983 (tm-30) REVERT: EQ 4 LYS cc_start: 0.9646 (tttm) cc_final: 0.8654 (tmmt) REVERT: ER 4 GLU cc_start: 0.9281 (OUTLIER) cc_final: 0.7998 (tm-30) REVERT: ET 2 GLU cc_start: 0.9291 (pm20) cc_final: 0.9021 (pm20) REVERT: ET 4 GLU cc_start: 0.9239 (OUTLIER) cc_final: 0.7865 (tm-30) REVERT: EU 2 LYS cc_start: 0.9411 (OUTLIER) cc_final: 0.8960 (ptpp) REVERT: EU 4 LYS cc_start: 0.9614 (ttmm) cc_final: 0.9202 (ttpp) REVERT: EU 5 LYS cc_start: 0.9555 (mmmm) cc_final: 0.9219 (mmmm) REVERT: EV 4 GLU cc_start: 0.9319 (OUTLIER) cc_final: 0.7636 (tm-30) REVERT: EV 5 TYR cc_start: 0.8891 (m-10) cc_final: 0.8658 (m-10) REVERT: EW 2 LYS cc_start: 0.9305 (OUTLIER) cc_final: 0.8896 (mtmm) REVERT: EW 4 LYS cc_start: 0.9648 (tttm) cc_final: 0.9114 (tptm) REVERT: EW 5 LYS cc_start: 0.9567 (OUTLIER) cc_final: 0.9313 (tppp) REVERT: EW 6 LYS cc_start: 0.8820 (tptm) cc_final: 0.8418 (tptt) REVERT: EX 2 GLU cc_start: 0.9137 (pm20) cc_final: 0.8894 (pm20) REVERT: EY 5 LYS cc_start: 0.9576 (OUTLIER) cc_final: 0.9116 (tppp) REVERT: EZ 4 GLU cc_start: 0.9367 (OUTLIER) cc_final: 0.7936 (tm-30) REVERT: E0 2 LYS cc_start: 0.9469 (OUTLIER) cc_final: 0.8795 (ptpp) REVERT: E1 4 GLU cc_start: 0.9271 (OUTLIER) cc_final: 0.7411 (tm-30) REVERT: E2 2 LYS cc_start: 0.9364 (OUTLIER) cc_final: 0.8996 (mtmm) REVERT: E3 2 GLU cc_start: 0.9178 (pm20) cc_final: 0.8767 (pm20) REVERT: E3 4 GLU cc_start: 0.9358 (OUTLIER) cc_final: 0.8220 (tm-30) REVERT: E4 4 LYS cc_start: 0.9597 (ttmm) cc_final: 0.9255 (tppt) REVERT: E5 4 GLU cc_start: 0.9222 (OUTLIER) cc_final: 0.7980 (tm-30) REVERT: E6 3 LYS cc_start: 0.9338 (OUTLIER) cc_final: 0.8561 (ttmm) REVERT: E6 4 LYS cc_start: 0.5490 (OUTLIER) cc_final: 0.5006 (mmmt) REVERT: E6 6 LYS cc_start: 0.9054 (tptm) cc_final: 0.8664 (tptt) REVERT: E7 4 GLU cc_start: 0.9380 (OUTLIER) cc_final: 0.8417 (tm-30) outliers start: 316 outliers final: 93 residues processed: 766 average time/residue: 0.5654 time to fit residues: 568.3512 Evaluate side-chains 839 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 268 poor density : 571 time to evaluate : 2.196 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 4 GLU Chi-restraints excluded: chain C residue 7 TYR Chi-restraints excluded: chain A residue 2 LYS Chi-restraints excluded: chain A residue 5 LYS Chi-restraints excluded: chain A residue 6 LYS Chi-restraints excluded: chain D residue 2 GLU Chi-restraints excluded: chain D residue 7 TYR Chi-restraints excluded: chain E residue 5 LYS Chi-restraints excluded: chain F residue 7 TYR Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 6 LYS Chi-restraints excluded: chain H residue 4 GLU Chi-restraints excluded: chain H residue 7 TYR Chi-restraints excluded: chain J residue 3 TYR Chi-restraints excluded: chain J residue 7 TYR Chi-restraints excluded: chain K residue 5 LYS Chi-restraints excluded: chain L residue 7 TYR Chi-restraints excluded: chain O residue 5 LYS Chi-restraints excluded: chain P residue 4 GLU Chi-restraints excluded: chain Q residue 5 LYS Chi-restraints excluded: chain R residue 4 GLU Chi-restraints excluded: chain R residue 7 TYR Chi-restraints excluded: chain S residue 5 LYS Chi-restraints excluded: chain T residue 4 GLU Chi-restraints excluded: chain T residue 7 TYR Chi-restraints excluded: chain U residue 5 LYS Chi-restraints excluded: chain X residue 7 TYR Chi-restraints excluded: chain Y residue 2 LYS Chi-restraints excluded: chain Z residue 7 TYR Chi-restraints excluded: chain 7 residue 4 GLU Chi-restraints excluded: chain 7 residue 7 TYR Chi-restraints excluded: chain 8 residue 5 LYS Chi-restraints excluded: chain 8 residue 6 LYS Chi-restraints excluded: chain 9 residue 4 GLU Chi-restraints excluded: chain a residue 5 LYS Chi-restraints excluded: chain b residue 4 GLU Chi-restraints excluded: chain b residue 7 TYR Chi-restraints excluded: chain e residue 5 LYS Chi-restraints excluded: chain f residue 7 TYR Chi-restraints excluded: chain g residue 6 LYS Chi-restraints excluded: chain h residue 4 GLU Chi-restraints excluded: chain h residue 7 TYR Chi-restraints excluded: chain j residue 3 TYR Chi-restraints excluded: chain k residue 5 LYS Chi-restraints excluded: chain k residue 6 LYS Chi-restraints excluded: chain m residue 6 LYS Chi-restraints excluded: chain n residue 7 TYR Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain p residue 5 TYR Chi-restraints excluded: chain p residue 7 TYR Chi-restraints excluded: chain t residue 3 TYR Chi-restraints excluded: chain t residue 4 GLU Chi-restraints excluded: chain t residue 7 TYR Chi-restraints excluded: chain v residue 4 GLU Chi-restraints excluded: chain w residue 5 LYS Chi-restraints excluded: chain x residue 4 GLU Chi-restraints excluded: chain x residue 7 TYR Chi-restraints excluded: chain y residue 2 LYS Chi-restraints excluded: chain y residue 5 LYS Chi-restraints excluded: chain z residue 4 GLU Chi-restraints excluded: chain AA residue 2 LYS Chi-restraints excluded: chain AA residue 5 LYS Chi-restraints excluded: chain AB residue 4 GLU Chi-restraints excluded: chain AB residue 7 TYR Chi-restraints excluded: chain AC residue 5 LYS Chi-restraints excluded: chain AD residue 4 GLU Chi-restraints excluded: chain AF residue 7 TYR Chi-restraints excluded: chain AG residue 5 LYS Chi-restraints excluded: chain AH residue 3 TYR Chi-restraints excluded: chain AJ residue 7 TYR Chi-restraints excluded: chain AL residue 4 GLU Chi-restraints excluded: chain AL residue 7 TYR Chi-restraints excluded: chain AM residue 5 LYS Chi-restraints excluded: chain AO residue 5 LYS Chi-restraints excluded: chain AP residue 7 TYR Chi-restraints excluded: chain AR residue 4 GLU Chi-restraints excluded: chain AS residue 5 LYS Chi-restraints excluded: chain AS residue 6 LYS Chi-restraints excluded: chain AT residue 7 TYR Chi-restraints excluded: chain AU residue 5 LYS Chi-restraints excluded: chain AV residue 3 TYR Chi-restraints excluded: chain AY residue 5 LYS Chi-restraints excluded: chain AZ residue 7 TYR Chi-restraints excluded: chain A0 residue 5 LYS Chi-restraints excluded: chain A1 residue 4 GLU Chi-restraints excluded: chain A1 residue 7 TYR Chi-restraints excluded: chain A2 residue 5 LYS Chi-restraints excluded: chain A2 residue 6 LYS Chi-restraints excluded: chain A4 residue 6 LYS Chi-restraints excluded: chain A5 residue 3 TYR Chi-restraints excluded: chain A6 residue 5 LYS Chi-restraints excluded: chain A8 residue 6 LYS Chi-restraints excluded: chain BA residue 2 LYS Chi-restraints excluded: chain BA residue 5 LYS Chi-restraints excluded: chain BC residue 5 LYS Chi-restraints excluded: chain BD residue 4 GLU Chi-restraints excluded: chain BE residue 2 LYS Chi-restraints excluded: chain BE residue 5 LYS Chi-restraints excluded: chain BG residue 5 LYS Chi-restraints excluded: chain BH residue 4 GLU Chi-restraints excluded: chain BI residue 6 LYS Chi-restraints excluded: chain BJ residue 4 GLU Chi-restraints excluded: chain BJ residue 7 TYR Chi-restraints excluded: chain BK residue 2 LYS Chi-restraints excluded: chain BK residue 5 LYS Chi-restraints excluded: chain BL residue 3 TYR Chi-restraints excluded: chain BL residue 4 GLU Chi-restraints excluded: chain BL residue 7 TYR Chi-restraints excluded: chain BM residue 7 LYS Chi-restraints excluded: chain BN residue 4 GLU Chi-restraints excluded: chain BP residue 4 GLU Chi-restraints excluded: chain BP residue 7 TYR Chi-restraints excluded: chain BQ residue 2 LYS Chi-restraints excluded: chain BQ residue 5 LYS Chi-restraints excluded: chain BQ residue 7 LYS Chi-restraints excluded: chain BR residue 3 TYR Chi-restraints excluded: chain BR residue 4 GLU Chi-restraints excluded: chain BS residue 5 LYS Chi-restraints excluded: chain BS residue 6 LYS Chi-restraints excluded: chain BT residue 4 GLU Chi-restraints excluded: chain BT residue 7 TYR Chi-restraints excluded: chain BU residue 6 LYS Chi-restraints excluded: chain BV residue 3 TYR Chi-restraints excluded: chain BW residue 2 LYS Chi-restraints excluded: chain BW residue 5 LYS Chi-restraints excluded: chain BW residue 7 LYS Chi-restraints excluded: chain BX residue 2 GLU Chi-restraints excluded: chain BX residue 7 TYR Chi-restraints excluded: chain B0 residue 2 LYS Chi-restraints excluded: chain B2 residue 2 LYS Chi-restraints excluded: chain B3 residue 3 TYR Chi-restraints excluded: chain B3 residue 7 TYR Chi-restraints excluded: chain B4 residue 2 LYS Chi-restraints excluded: chain B5 residue 4 GLU Chi-restraints excluded: chain B6 residue 2 LYS Chi-restraints excluded: chain B7 residue 7 TYR Chi-restraints excluded: chain B8 residue 2 LYS Chi-restraints excluded: chain B9 residue 7 TYR Chi-restraints excluded: chain CA residue 2 LYS Chi-restraints excluded: chain CB residue 7 TYR Chi-restraints excluded: chain CC residue 2 LYS Chi-restraints excluded: chain CD residue 4 GLU Chi-restraints excluded: chain CD residue 7 TYR Chi-restraints excluded: chain CF residue 4 GLU Chi-restraints excluded: chain CG residue 2 LYS Chi-restraints excluded: chain CJ residue 2 GLU Chi-restraints excluded: chain CJ residue 7 TYR Chi-restraints excluded: chain CK residue 5 LYS Chi-restraints excluded: chain CL residue 3 TYR Chi-restraints excluded: chain CL residue 7 TYR Chi-restraints excluded: chain CM residue 2 LYS Chi-restraints excluded: chain CN residue 2 GLU Chi-restraints excluded: chain CN residue 4 GLU Chi-restraints excluded: chain CN residue 7 TYR Chi-restraints excluded: chain CO residue 2 LYS Chi-restraints excluded: chain CO residue 3 LYS Chi-restraints excluded: chain CO residue 5 LYS Chi-restraints excluded: chain CP residue 4 GLU Chi-restraints excluded: chain CQ residue 2 LYS Chi-restraints excluded: chain CR residue 4 GLU Chi-restraints excluded: chain CS residue 2 LYS Chi-restraints excluded: chain CS residue 4 LYS Chi-restraints excluded: chain CT residue 4 GLU Chi-restraints excluded: chain CU residue 2 LYS Chi-restraints excluded: chain CV residue 4 GLU Chi-restraints excluded: chain CV residue 7 TYR Chi-restraints excluded: chain CW residue 2 LYS Chi-restraints excluded: chain CX residue 4 GLU Chi-restraints excluded: chain CZ residue 7 TYR Chi-restraints excluded: chain C0 residue 2 LYS Chi-restraints excluded: chain C0 residue 5 LYS Chi-restraints excluded: chain C1 residue 4 GLU Chi-restraints excluded: chain C1 residue 7 TYR Chi-restraints excluded: chain C2 residue 2 LYS Chi-restraints excluded: chain C3 residue 4 GLU Chi-restraints excluded: chain C4 residue 2 LYS Chi-restraints excluded: chain C4 residue 5 LYS Chi-restraints excluded: chain C6 residue 2 LYS Chi-restraints excluded: chain C7 residue 4 GLU Chi-restraints excluded: chain C7 residue 7 TYR Chi-restraints excluded: chain C8 residue 2 LYS Chi-restraints excluded: chain C8 residue 3 LYS Chi-restraints excluded: chain C8 residue 5 LYS Chi-restraints excluded: chain C9 residue 4 GLU Chi-restraints excluded: chain C9 residue 7 TYR Chi-restraints excluded: chain DA residue 2 LYS Chi-restraints excluded: chain DB residue 7 TYR Chi-restraints excluded: chain DD residue 4 GLU Chi-restraints excluded: chain DE residue 2 LYS Chi-restraints excluded: chain DG residue 2 LYS Chi-restraints excluded: chain DH residue 4 GLU Chi-restraints excluded: chain DJ residue 4 GLU Chi-restraints excluded: chain DJ residue 5 TYR Chi-restraints excluded: chain DJ residue 7 TYR Chi-restraints excluded: chain DK residue 2 LYS Chi-restraints excluded: chain DL residue 4 GLU Chi-restraints excluded: chain DM residue 2 LYS Chi-restraints excluded: chain DN residue 2 GLU Chi-restraints excluded: chain DO residue 2 LYS Chi-restraints excluded: chain DQ residue 2 LYS Chi-restraints excluded: chain DR residue 2 GLU Chi-restraints excluded: chain DR residue 4 GLU Chi-restraints excluded: chain DS residue 2 LYS Chi-restraints excluded: chain DT residue 3 TYR Chi-restraints excluded: chain DU residue 2 LYS Chi-restraints excluded: chain DU residue 5 LYS Chi-restraints excluded: chain DW residue 2 LYS Chi-restraints excluded: chain DW residue 4 LYS Chi-restraints excluded: chain DX residue 4 GLU Chi-restraints excluded: chain D3 residue 4 GLU Chi-restraints excluded: chain D4 residue 2 LYS Chi-restraints excluded: chain D6 residue 2 LYS Chi-restraints excluded: chain D6 residue 5 LYS Chi-restraints excluded: chain D7 residue 3 TYR Chi-restraints excluded: chain D7 residue 7 TYR Chi-restraints excluded: chain D8 residue 2 LYS Chi-restraints excluded: chain D9 residue 7 TYR Chi-restraints excluded: chain EA residue 2 LYS Chi-restraints excluded: chain EC residue 6 LYS Chi-restraints excluded: chain ED residue 4 GLU Chi-restraints excluded: chain ED residue 7 TYR Chi-restraints excluded: chain EE residue 2 LYS Chi-restraints excluded: chain EF residue 4 GLU Chi-restraints excluded: chain EF residue 5 TYR Chi-restraints excluded: chain EF residue 7 TYR Chi-restraints excluded: chain EG residue 2 LYS Chi-restraints excluded: chain EI residue 2 LYS Chi-restraints excluded: chain EJ residue 4 GLU Chi-restraints excluded: chain EJ residue 7 TYR Chi-restraints excluded: chain EK residue 2 LYS Chi-restraints excluded: chain EK residue 5 LYS Chi-restraints excluded: chain EL residue 4 GLU Chi-restraints excluded: chain EM residue 5 LYS Chi-restraints excluded: chain EN residue 2 GLU Chi-restraints excluded: chain EN residue 4 GLU Chi-restraints excluded: chain EN residue 7 TYR Chi-restraints excluded: chain EO residue 2 LYS Chi-restraints excluded: chain EP residue 4 GLU Chi-restraints excluded: chain EQ residue 2 LYS Chi-restraints excluded: chain ER residue 4 GLU Chi-restraints excluded: chain ER residue 7 TYR Chi-restraints excluded: chain ET residue 4 GLU Chi-restraints excluded: chain EU residue 2 LYS Chi-restraints excluded: chain EV residue 4 GLU Chi-restraints excluded: chain EV residue 7 TYR Chi-restraints excluded: chain EW residue 2 LYS Chi-restraints excluded: chain EW residue 5 LYS Chi-restraints excluded: chain EX residue 3 TYR Chi-restraints excluded: chain EX residue 4 GLU Chi-restraints excluded: chain EX residue 7 TYR Chi-restraints excluded: chain EY residue 2 LYS Chi-restraints excluded: chain EY residue 5 LYS Chi-restraints excluded: chain EZ residue 4 GLU Chi-restraints excluded: chain E0 residue 2 LYS Chi-restraints excluded: chain E1 residue 4 GLU Chi-restraints excluded: chain E2 residue 2 LYS Chi-restraints excluded: chain E2 residue 4 LYS Chi-restraints excluded: chain E3 residue 3 TYR Chi-restraints excluded: chain E3 residue 4 GLU Chi-restraints excluded: chain E4 residue 5 LYS Chi-restraints excluded: chain E5 residue 4 GLU Chi-restraints excluded: chain E6 residue 2 LYS Chi-restraints excluded: chain E6 residue 3 LYS Chi-restraints excluded: chain E6 residue 4 LYS Chi-restraints excluded: chain E7 residue 3 TYR Chi-restraints excluded: chain E7 residue 4 GLU Chi-restraints excluded: chain E7 residue 5 TYR Chi-restraints excluded: chain E7 residue 7 TYR Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 2.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3256 r_free = 0.3256 target = 0.037743 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3095 r_free = 0.3095 target = 0.034430 restraints weight = 157140.011| |-----------------------------------------------------------------------------| r_work (start): 0.3084 rms_B_bonded: 3.04 r_work: 0.2973 rms_B_bonded: 3.14 restraints_weight: 0.5000 r_work (final): 0.2973 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8867 moved from start: 1.1744 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.090 0.335 22320 Z= 4.087 Angle : 3.851 27.346 29520 Z= 1.751 Chirality : 0.248 0.653 1440 Planarity : 0.015 0.047 2280 Dihedral : 31.685 89.947 2640 Min Nonbonded Distance : 1.916 Molprobity Statistics. All-atom Clashscore : 101.76 Ramachandran Plot: Outliers : 0.31 % Allowed : 44.48 % Favored : 55.21 % Rotamer: Outliers : 26.88 % Allowed : 32.64 % Favored : 40.49 % Cbeta Deviations : 18.26 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 5.25 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -7.26 (0.13), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -5.53 (0.10), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.095 0.012 TYR F 3 Details of bonding type rmsd covalent geometry : bond 0.09014 (22080) covalent geometry : angle 3.85075 (29520) Misc. bond : bond 0.00796 ( 240) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 956 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 387 poor density : 569 time to evaluate : 2.301 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: C 2 GLU cc_start: 0.9242 (pm20) cc_final: 0.8695 (pm20) REVERT: C 3 TYR cc_start: 0.9425 (OUTLIER) cc_final: 0.8884 (t80) REVERT: C 4 GLU cc_start: 0.9064 (OUTLIER) cc_final: 0.7373 (tm-30) REVERT: C 6 GLU cc_start: 0.8960 (tm-30) cc_final: 0.8585 (tp30) REVERT: A 5 LYS cc_start: 0.5984 (OUTLIER) cc_final: 0.4710 (mmmt) REVERT: A 6 LYS cc_start: 0.9452 (OUTLIER) cc_final: 0.9039 (tptm) REVERT: E 5 LYS cc_start: 0.9156 (OUTLIER) cc_final: 0.8673 (mtmm) REVERT: G 5 LYS cc_start: 0.9375 (OUTLIER) cc_final: 0.8853 (mtmm) REVERT: H 4 GLU cc_start: 0.9049 (OUTLIER) cc_final: 0.8143 (tm-30) REVERT: H 5 TYR cc_start: 0.9164 (m-10) cc_final: 0.8641 (m-10) REVERT: J 2 GLU cc_start: 0.9173 (pm20) cc_final: 0.8735 (pm20) REVERT: J 7 TYR cc_start: 0.9452 (OUTLIER) cc_final: 0.9216 (t80) REVERT: K 5 LYS cc_start: 0.9003 (OUTLIER) cc_final: 0.8475 (mtmm) REVERT: L 2 GLU cc_start: 0.9234 (pm20) cc_final: 0.8629 (pm20) REVERT: O 5 LYS cc_start: 0.8872 (OUTLIER) cc_final: 0.8493 (mtmm) REVERT: P 4 GLU cc_start: 0.9380 (OUTLIER) cc_final: 0.7974 (tm-30) REVERT: P 6 GLU cc_start: 0.9203 (tm-30) cc_final: 0.8712 (tm-30) REVERT: Q 2 LYS cc_start: 0.9756 (OUTLIER) cc_final: 0.9119 (ptmm) REVERT: Q 5 LYS cc_start: 0.9072 (OUTLIER) cc_final: 0.8560 (mtmm) REVERT: R 4 GLU cc_start: 0.9293 (OUTLIER) cc_final: 0.8000 (tm-30) REVERT: R 5 TYR cc_start: 0.9054 (m-10) cc_final: 0.8844 (m-80) REVERT: S 2 LYS cc_start: 0.9760 (OUTLIER) cc_final: 0.9526 (ptmm) REVERT: S 5 LYS cc_start: 0.9048 (OUTLIER) cc_final: 0.8676 (mtmm) REVERT: T 2 GLU cc_start: 0.9259 (pm20) cc_final: 0.9012 (pm20) REVERT: T 4 GLU cc_start: 0.9370 (OUTLIER) cc_final: 0.8008 (tm-30) REVERT: U 5 LYS cc_start: 0.8795 (OUTLIER) cc_final: 0.8125 (mtmm) REVERT: U 7 LYS cc_start: 0.9344 (tppt) cc_final: 0.9132 (tppp) REVERT: V 2 GLU cc_start: 0.9326 (pm20) cc_final: 0.8929 (pm20) REVERT: V 3 TYR cc_start: 0.9405 (OUTLIER) cc_final: 0.9172 (t80) REVERT: X 2 GLU cc_start: 0.9260 (pm20) cc_final: 0.8865 (pm20) REVERT: Y 2 LYS cc_start: 0.9651 (OUTLIER) cc_final: 0.9231 (ptmm) REVERT: Z 2 GLU cc_start: 0.9185 (OUTLIER) cc_final: 0.8632 (pm20) REVERT: Z 7 TYR cc_start: 0.9511 (OUTLIER) cc_final: 0.9124 (t80) REVERT: 3 2 GLU cc_start: 0.9236 (OUTLIER) cc_final: 0.8885 (pm20) REVERT: 3 4 GLU cc_start: 0.9312 (OUTLIER) cc_final: 0.8061 (tm-30) REVERT: 8 5 LYS cc_start: 0.8923 (OUTLIER) cc_final: 0.8399 (mtmm) REVERT: 9 4 GLU cc_start: 0.9178 (OUTLIER) cc_final: 0.7947 (tm-30) REVERT: a 5 LYS cc_start: 0.9123 (OUTLIER) cc_final: 0.8577 (mtmm) REVERT: b 4 GLU cc_start: 0.9227 (OUTLIER) cc_final: 0.8007 (tm-30) REVERT: b 7 TYR cc_start: 0.9613 (OUTLIER) cc_final: 0.9333 (t80) REVERT: c 6 LYS cc_start: 0.9240 (tptm) cc_final: 0.9007 (tptp) REVERT: d 6 GLU cc_start: 0.9160 (tm-30) cc_final: 0.8680 (tm-30) REVERT: e 5 LYS cc_start: 0.8894 (OUTLIER) cc_final: 0.8057 (mtmm) REVERT: f 2 GLU cc_start: 0.9236 (pm20) cc_final: 0.8704 (pm20) REVERT: h 5 TYR cc_start: 0.8936 (m-10) cc_final: 0.8658 (m-10) REVERT: j 2 GLU cc_start: 0.9216 (pm20) cc_final: 0.8882 (pm20) REVERT: j 4 GLU cc_start: 0.9393 (OUTLIER) cc_final: 0.8123 (tm-30) REVERT: k 5 LYS cc_start: 0.8866 (OUTLIER) cc_final: 0.8574 (mmmm) REVERT: n 7 TYR cc_start: 0.9428 (OUTLIER) cc_final: 0.8737 (m-80) REVERT: p 4 GLU cc_start: 0.9262 (OUTLIER) cc_final: 0.8239 (tm-30) REVERT: p 7 TYR cc_start: 0.9580 (OUTLIER) cc_final: 0.8661 (t80) REVERT: r 2 GLU cc_start: 0.9123 (pm20) cc_final: 0.8551 (pm20) REVERT: r 6 GLU cc_start: 0.8952 (tm-30) cc_final: 0.8176 (tm-30) REVERT: t 4 GLU cc_start: 0.9280 (OUTLIER) cc_final: 0.8065 (tm-30) REVERT: t 7 TYR cc_start: 0.9552 (OUTLIER) cc_final: 0.9101 (t80) REVERT: v 4 GLU cc_start: 0.9269 (OUTLIER) cc_final: 0.8306 (tm-30) REVERT: w 5 LYS cc_start: 0.9031 (OUTLIER) cc_final: 0.8534 (mtmm) REVERT: x 2 GLU cc_start: 0.9280 (pm20) cc_final: 0.8598 (pm20) REVERT: x 4 GLU cc_start: 0.9082 (OUTLIER) cc_final: 0.7992 (tm-30) REVERT: x 7 TYR cc_start: 0.9217 (OUTLIER) cc_final: 0.8856 (m-80) REVERT: y 2 LYS cc_start: 0.9618 (OUTLIER) cc_final: 0.9152 (ptmm) REVERT: y 5 LYS cc_start: 0.9103 (OUTLIER) cc_final: 0.8761 (mtmm) REVERT: z 4 GLU cc_start: 0.9278 (OUTLIER) cc_final: 0.8094 (tm-30) REVERT: z 6 GLU cc_start: 0.9101 (tm-30) cc_final: 0.8574 (tm-30) REVERT: AA 2 LYS cc_start: 0.9669 (OUTLIER) cc_final: 0.9140 (ptmm) REVERT: AA 5 LYS cc_start: 0.8996 (OUTLIER) cc_final: 0.8579 (mtmm) REVERT: AB 2 GLU cc_start: 0.9182 (OUTLIER) cc_final: 0.8835 (pm20) REVERT: AB 4 GLU cc_start: 0.9189 (OUTLIER) cc_final: 0.8942 (tm-30) REVERT: AC 5 LYS cc_start: 0.9064 (OUTLIER) cc_final: 0.8486 (mtmm) REVERT: AD 2 GLU cc_start: 0.9154 (pm20) cc_final: 0.8374 (pm20) REVERT: AD 3 TYR cc_start: 0.9425 (OUTLIER) cc_final: 0.8735 (t80) REVERT: AD 4 GLU cc_start: 0.9333 (OUTLIER) cc_final: 0.8393 (tm-30) REVERT: AF 2 GLU cc_start: 0.9166 (OUTLIER) cc_final: 0.8564 (pm20) REVERT: AG 5 LYS cc_start: 0.9122 (OUTLIER) cc_final: 0.8320 (mtmm) REVERT: AH 4 GLU cc_start: 0.9288 (OUTLIER) cc_final: 0.8173 (tm-30) REVERT: AI 6 LYS cc_start: 0.9326 (OUTLIER) cc_final: 0.8941 (tttp) REVERT: AJ 2 GLU cc_start: 0.9202 (pm20) cc_final: 0.8690 (pm20) REVERT: AJ 5 TYR cc_start: 0.9101 (m-10) cc_final: 0.8642 (m-10) REVERT: AL 2 GLU cc_start: 0.9115 (pm20) cc_final: 0.8868 (pm20) REVERT: AL 4 GLU cc_start: 0.9332 (OUTLIER) cc_final: 0.8124 (tm-30) REVERT: AM 5 LYS cc_start: 0.8769 (OUTLIER) cc_final: 0.8337 (mtmm) REVERT: AN 2 GLU cc_start: 0.9186 (pm20) cc_final: 0.8869 (pm20) REVERT: AO 5 LYS cc_start: 0.9079 (OUTLIER) cc_final: 0.8532 (mtmm) REVERT: AP 2 GLU cc_start: 0.9182 (OUTLIER) cc_final: 0.8749 (pm20) REVERT: AR 2 GLU cc_start: 0.9170 (pm20) cc_final: 0.8737 (pm20) REVERT: AR 4 GLU cc_start: 0.9314 (OUTLIER) cc_final: 0.8151 (tm-30) REVERT: AS 5 LYS cc_start: 0.9076 (OUTLIER) cc_final: 0.8541 (mtmm) REVERT: AT 2 GLU cc_start: 0.9253 (pm20) cc_final: 0.8464 (pm20) REVERT: AT 7 TYR cc_start: 0.9313 (OUTLIER) cc_final: 0.8781 (m-80) REVERT: AU 2 LYS cc_start: 0.9744 (OUTLIER) cc_final: 0.9534 (ptmm) REVERT: AU 5 LYS cc_start: 0.9162 (OUTLIER) cc_final: 0.8591 (mtmm) REVERT: AU 6 LYS cc_start: 0.9202 (OUTLIER) cc_final: 0.8948 (tptp) REVERT: AX 6 GLU cc_start: 0.9093 (tm-30) cc_final: 0.8722 (tm-30) REVERT: AY 5 LYS cc_start: 0.8936 (OUTLIER) cc_final: 0.8588 (mtmm) REVERT: AY 6 LYS cc_start: 0.9419 (OUTLIER) cc_final: 0.9202 (tptp) REVERT: A0 5 LYS cc_start: 0.9081 (OUTLIER) cc_final: 0.8563 (mtmm) REVERT: A1 2 GLU cc_start: 0.9144 (pm20) cc_final: 0.8769 (pm20) REVERT: A1 7 TYR cc_start: 0.9475 (OUTLIER) cc_final: 0.8396 (t80) REVERT: A2 5 LYS cc_start: 0.8998 (OUTLIER) cc_final: 0.8537 (mtmm) REVERT: A3 4 GLU cc_start: 0.9414 (OUTLIER) cc_final: 0.8189 (tm-30) REVERT: A3 5 TYR cc_start: 0.9077 (m-80) cc_final: 0.8412 (m-10) REVERT: A3 6 GLU cc_start: 0.9153 (tm-30) cc_final: 0.8696 (tm-30) REVERT: A4 6 LYS cc_start: 0.9197 (OUTLIER) cc_final: 0.8878 (tptp) REVERT: A6 5 LYS cc_start: 0.8934 (OUTLIER) cc_final: 0.8255 (mtmm) REVERT: A7 4 GLU cc_start: 0.9380 (OUTLIER) cc_final: 0.8395 (tm-30) REVERT: A9 2 GLU cc_start: 0.9109 (pm20) cc_final: 0.8849 (pm20) REVERT: A9 4 GLU cc_start: 0.9232 (OUTLIER) cc_final: 0.8744 (tm-30) REVERT: BA 2 LYS cc_start: 0.9684 (OUTLIER) cc_final: 0.9413 (ptmm) REVERT: BA 5 LYS cc_start: 0.9040 (OUTLIER) cc_final: 0.8359 (mtmm) REVERT: BB 2 GLU cc_start: 0.9168 (OUTLIER) cc_final: 0.8740 (pm20) REVERT: BB 4 GLU cc_start: 0.9260 (OUTLIER) cc_final: 0.8193 (tm-30) REVERT: BC 5 LYS cc_start: 0.8944 (OUTLIER) cc_final: 0.8643 (mmmm) REVERT: BD 4 GLU cc_start: 0.9251 (OUTLIER) cc_final: 0.8068 (tm-30) REVERT: BE 2 LYS cc_start: 0.9663 (OUTLIER) cc_final: 0.9161 (ptmm) REVERT: BE 5 LYS cc_start: 0.9411 (OUTLIER) cc_final: 0.9082 (mtmm) REVERT: BE 6 LYS cc_start: 0.9239 (tptm) cc_final: 0.9038 (tptp) REVERT: BF 5 TYR cc_start: 0.9147 (m-10) cc_final: 0.8934 (m-10) REVERT: BG 5 LYS cc_start: 0.9220 (OUTLIER) cc_final: 0.8747 (mtmm) REVERT: BH 2 GLU cc_start: 0.9230 (pm20) cc_final: 0.8815 (pm20) REVERT: BH 4 GLU cc_start: 0.9193 (OUTLIER) cc_final: 0.8030 (tm-30) REVERT: BI 6 LYS cc_start: 0.9408 (OUTLIER) cc_final: 0.9169 (tttp) REVERT: BJ 2 GLU cc_start: 0.9235 (pm20) cc_final: 0.8554 (pm20) REVERT: BJ 4 GLU cc_start: 0.9279 (OUTLIER) cc_final: 0.8969 (tm-30) REVERT: BJ 5 TYR cc_start: 0.9095 (m-10) cc_final: 0.8798 (m-10) REVERT: BK 2 LYS cc_start: 0.9703 (OUTLIER) cc_final: 0.9446 (ptmm) REVERT: BK 5 LYS cc_start: 0.9007 (OUTLIER) cc_final: 0.8733 (mtmm) REVERT: BL 4 GLU cc_start: 0.9386 (OUTLIER) cc_final: 0.9080 (tt0) REVERT: BN 4 GLU cc_start: 0.9480 (OUTLIER) cc_final: 0.8208 (tm-30) REVERT: BP 4 GLU cc_start: 0.9353 (OUTLIER) cc_final: 0.8798 (tm-30) REVERT: BP 6 GLU cc_start: 0.9124 (tm-30) cc_final: 0.8859 (tm-30) REVERT: BP 7 TYR cc_start: 0.9291 (OUTLIER) cc_final: 0.9003 (t80) REVERT: BQ 2 LYS cc_start: 0.9656 (OUTLIER) cc_final: 0.9203 (ptmm) REVERT: BQ 5 LYS cc_start: 0.8963 (OUTLIER) cc_final: 0.8544 (mtmm) REVERT: BR 2 GLU cc_start: 0.9246 (pm20) cc_final: 0.8732 (pm20) REVERT: BS 2 LYS cc_start: 0.9659 (OUTLIER) cc_final: 0.9392 (ptmm) REVERT: BT 4 GLU cc_start: 0.9364 (OUTLIER) cc_final: 0.7890 (tm-30) REVERT: BU 6 LYS cc_start: 0.5897 (OUTLIER) cc_final: 0.4989 (tppt) REVERT: BW 7 LYS cc_start: 0.8871 (OUTLIER) cc_final: 0.7130 (pttm) REVERT: BX 2 GLU cc_start: 0.6512 (OUTLIER) cc_final: 0.4846 (pm20) REVERT: BY 4 LYS cc_start: 0.9727 (tttm) cc_final: 0.9298 (ttpp) REVERT: BY 5 LYS cc_start: 0.9161 (OUTLIER) cc_final: 0.8942 (mtmm) REVERT: B0 2 LYS cc_start: 0.9590 (OUTLIER) cc_final: 0.9029 (ptpp) REVERT: B0 4 LYS cc_start: 0.9713 (OUTLIER) cc_final: 0.9197 (ptmm) REVERT: B2 2 LYS cc_start: 0.9493 (OUTLIER) cc_final: 0.9011 (mtmm) REVERT: B2 4 LYS cc_start: 0.9629 (tttm) cc_final: 0.9210 (ttpp) REVERT: B3 2 GLU cc_start: 0.9145 (pm20) cc_final: 0.8758 (pm20) REVERT: B3 5 TYR cc_start: 0.9218 (OUTLIER) cc_final: 0.8613 (t80) REVERT: B4 2 LYS cc_start: 0.9473 (OUTLIER) cc_final: 0.8900 (mtmm) REVERT: B5 2 GLU cc_start: 0.9182 (OUTLIER) cc_final: 0.8611 (pm20) REVERT: B5 4 GLU cc_start: 0.8970 (OUTLIER) cc_final: 0.7509 (tm-30) REVERT: B6 2 LYS cc_start: 0.9356 (OUTLIER) cc_final: 0.8943 (mtmm) REVERT: B6 3 LYS cc_start: 0.9520 (OUTLIER) cc_final: 0.9012 (ttmm) REVERT: B6 4 LYS cc_start: 0.9577 (tttm) cc_final: 0.8654 (tmmt) REVERT: B7 2 GLU cc_start: 0.9177 (OUTLIER) cc_final: 0.8317 (pm20) REVERT: B8 4 LYS cc_start: 0.9712 (ttmm) cc_final: 0.9133 (ttpp) REVERT: B9 4 GLU cc_start: 0.9138 (OUTLIER) cc_final: 0.8259 (tm-30) REVERT: CA 2 LYS cc_start: 0.9590 (OUTLIER) cc_final: 0.9142 (ptpp) REVERT: CB 7 TYR cc_start: 0.9406 (OUTLIER) cc_final: 0.8971 (m-80) REVERT: CC 2 LYS cc_start: 0.9374 (OUTLIER) cc_final: 0.8796 (mtmm) REVERT: CC 4 LYS cc_start: 0.9607 (tttm) cc_final: 0.8434 (tptt) REVERT: CD 4 GLU cc_start: 0.9372 (OUTLIER) cc_final: 0.8053 (tm-30) REVERT: CE 2 LYS cc_start: 0.9433 (mtpp) cc_final: 0.9127 (mtmm) REVERT: CF 2 GLU cc_start: 0.9281 (OUTLIER) cc_final: 0.8717 (pm20) REVERT: CF 7 TYR cc_start: 0.9502 (t80) cc_final: 0.8247 (m-80) REVERT: CG 2 LYS cc_start: 0.9344 (OUTLIER) cc_final: 0.8856 (ptpp) REVERT: CG 4 LYS cc_start: 0.9518 (tttm) cc_final: 0.9015 (tptm) REVERT: CH 6 GLU cc_start: 0.9253 (tm-30) cc_final: 0.8636 (tm-30) REVERT: CI 2 LYS cc_start: 0.9260 (mtpp) cc_final: 0.9005 (mtmm) REVERT: CJ 2 GLU cc_start: 0.9171 (OUTLIER) cc_final: 0.8538 (pm20) REVERT: CJ 7 TYR cc_start: 0.9521 (OUTLIER) cc_final: 0.8125 (m-80) REVERT: CL 2 GLU cc_start: 0.9280 (pm20) cc_final: 0.8654 (pm20) REVERT: CL 3 TYR cc_start: 0.9323 (OUTLIER) cc_final: 0.9118 (t80) REVERT: CM 2 LYS cc_start: 0.9371 (mtpp) cc_final: 0.8959 (mtmm) REVERT: CM 5 LYS cc_start: 0.9233 (mtmm) cc_final: 0.8967 (mtmm) REVERT: CN 2 GLU cc_start: 0.9208 (OUTLIER) cc_final: 0.8962 (pm20) REVERT: CN 4 GLU cc_start: 0.9234 (OUTLIER) cc_final: 0.8396 (tm-30) REVERT: CO 2 LYS cc_start: 0.9376 (OUTLIER) cc_final: 0.8839 (mtmm) REVERT: CO 3 LYS cc_start: 0.9380 (OUTLIER) cc_final: 0.8282 (ttmm) REVERT: CQ 2 LYS cc_start: 0.9484 (OUTLIER) cc_final: 0.8752 (mtmm) REVERT: CQ 4 LYS cc_start: 0.9579 (tttm) cc_final: 0.8634 (tmmt) REVERT: CR 4 GLU cc_start: 0.9296 (OUTLIER) cc_final: 0.7804 (tm-30) REVERT: CS 2 LYS cc_start: 0.9403 (OUTLIER) cc_final: 0.9021 (mtmm) REVERT: CS 5 LYS cc_start: 0.9579 (mmmm) cc_final: 0.9240 (tppp) REVERT: CT 4 GLU cc_start: 0.9318 (OUTLIER) cc_final: 0.8025 (tm-30) REVERT: CV 4 GLU cc_start: 0.9333 (OUTLIER) cc_final: 0.8237 (tm-30) REVERT: CW 2 LYS cc_start: 0.9403 (OUTLIER) cc_final: 0.8837 (ptpp) REVERT: CW 4 LYS cc_start: 0.9699 (ttmm) cc_final: 0.9025 (ttpp) REVERT: CX 2 GLU cc_start: 0.9186 (pm20) cc_final: 0.8560 (pm20) REVERT: CX 4 GLU cc_start: 0.9192 (OUTLIER) cc_final: 0.7816 (tm-30) REVERT: CY 2 LYS cc_start: 0.9456 (mtpp) cc_final: 0.8998 (mtmm) REVERT: CY 5 LYS cc_start: 0.9518 (mmmm) cc_final: 0.9181 (mmmm) REVERT: C0 4 LYS cc_start: 0.9634 (tttm) cc_final: 0.8680 (tmmt) REVERT: C0 5 LYS cc_start: 0.9480 (OUTLIER) cc_final: 0.9227 (tppp) REVERT: C1 4 GLU cc_start: 0.9177 (OUTLIER) cc_final: 0.7508 (tm-30) REVERT: C2 2 LYS cc_start: 0.9356 (OUTLIER) cc_final: 0.8957 (ptpp) REVERT: C3 4 GLU cc_start: 0.9330 (OUTLIER) cc_final: 0.8153 (tm-30) REVERT: C4 5 LYS cc_start: 0.9548 (OUTLIER) cc_final: 0.9079 (tppt) REVERT: C5 4 GLU cc_start: 0.9328 (OUTLIER) cc_final: 0.8180 (tm-30) REVERT: C6 2 LYS cc_start: 0.9484 (OUTLIER) cc_final: 0.9091 (mtmm) REVERT: C6 4 LYS cc_start: 0.9490 (OUTLIER) cc_final: 0.8803 (ttpp) REVERT: C7 4 GLU cc_start: 0.9316 (OUTLIER) cc_final: 0.8090 (tm-30) REVERT: C8 3 LYS cc_start: 0.9170 (OUTLIER) cc_final: 0.8048 (ttmm) REVERT: C8 4 LYS cc_start: 0.9575 (ttmm) cc_final: 0.9217 (ttmm) REVERT: C8 6 LYS cc_start: 0.8736 (tmtt) cc_final: 0.8502 (tptp) REVERT: C9 4 GLU cc_start: 0.9288 (OUTLIER) cc_final: 0.8529 (tm-30) REVERT: DA 2 LYS cc_start: 0.9554 (OUTLIER) cc_final: 0.8882 (mtmm) REVERT: DA 4 LYS cc_start: 0.9601 (ttmm) cc_final: 0.8761 (ttpp) REVERT: DB 2 GLU cc_start: 0.9146 (pm20) cc_final: 0.8828 (pm20) REVERT: DB 6 GLU cc_start: 0.9206 (tm-30) cc_final: 0.8907 (tm-30) REVERT: DC 2 LYS cc_start: 0.9365 (mtpp) cc_final: 0.9049 (mtmm) REVERT: DC 4 LYS cc_start: 0.9648 (tttm) cc_final: 0.8819 (tmmt) REVERT: DD 4 GLU cc_start: 0.9326 (OUTLIER) cc_final: 0.8027 (tm-30) REVERT: DE 2 LYS cc_start: 0.9424 (OUTLIER) cc_final: 0.8827 (ptpp) REVERT: DE 5 LYS cc_start: 0.9306 (mmmm) cc_final: 0.8987 (mmmm) REVERT: DF 2 GLU cc_start: 0.9245 (pm20) cc_final: 0.8849 (pm20) REVERT: DF 5 TYR cc_start: 0.9085 (m-10) cc_final: 0.8643 (m-10) REVERT: DG 2 LYS cc_start: 0.9584 (OUTLIER) cc_final: 0.8958 (mtmm) REVERT: DG 4 LYS cc_start: 0.9655 (ttmm) cc_final: 0.9012 (ttpp) REVERT: DH 4 GLU cc_start: 0.9196 (OUTLIER) cc_final: 0.7988 (tm-30) REVERT: DI 2 LYS cc_start: 0.9448 (OUTLIER) cc_final: 0.9182 (mtmm) REVERT: DJ 5 TYR cc_start: 0.9292 (OUTLIER) cc_final: 0.8123 (t80) REVERT: DJ 7 TYR cc_start: 0.9558 (OUTLIER) cc_final: 0.8334 (m-80) REVERT: DL 2 GLU cc_start: 0.9333 (pm20) cc_final: 0.8942 (pm20) REVERT: DL 4 GLU cc_start: 0.9338 (OUTLIER) cc_final: 0.8107 (tm-30) REVERT: DL 5 TYR cc_start: 0.9073 (m-10) cc_final: 0.8802 (m-10) REVERT: DM 2 LYS cc_start: 0.9421 (OUTLIER) cc_final: 0.9098 (ptpp) REVERT: DN 2 GLU cc_start: 0.9195 (OUTLIER) cc_final: 0.8812 (pm20) REVERT: DN 7 TYR cc_start: 0.9522 (OUTLIER) cc_final: 0.9305 (t80) REVERT: DO 4 LYS cc_start: 0.9632 (tttm) cc_final: 0.8909 (tmmt) REVERT: DQ 2 LYS cc_start: 0.9530 (OUTLIER) cc_final: 0.9014 (mtmm) REVERT: DQ 4 LYS cc_start: 0.9597 (ttmm) cc_final: 0.8902 (ttpp) REVERT: DR 2 GLU cc_start: 0.9241 (OUTLIER) cc_final: 0.8606 (pm20) REVERT: DR 4 GLU cc_start: 0.9192 (OUTLIER) cc_final: 0.7528 (tm-30) REVERT: DR 5 TYR cc_start: 0.8979 (m-10) cc_final: 0.8758 (m-80) REVERT: DR 6 GLU cc_start: 0.9272 (tm-30) cc_final: 0.8590 (tm-30) REVERT: DR 7 TYR cc_start: 0.9521 (OUTLIER) cc_final: 0.8402 (m-80) REVERT: DS 2 LYS cc_start: 0.9496 (OUTLIER) cc_final: 0.8969 (mtmm) REVERT: DT 7 TYR cc_start: 0.9520 (OUTLIER) cc_final: 0.8514 (m-80) REVERT: DU 2 LYS cc_start: 0.9510 (OUTLIER) cc_final: 0.9044 (ptpp) REVERT: DU 4 LYS cc_start: 0.9533 (ttmm) cc_final: 0.9278 (ttpt) REVERT: DV 2 GLU cc_start: 0.9201 (pm20) cc_final: 0.8784 (pm20) REVERT: DV 5 TYR cc_start: 0.9014 (m-10) cc_final: 0.8702 (m-10) REVERT: DW 2 LYS cc_start: 0.9423 (OUTLIER) cc_final: 0.8998 (ptpp) REVERT: DX 4 GLU cc_start: 0.9407 (OUTLIER) cc_final: 0.8101 (tm-30) REVERT: DY 5 LYS cc_start: 0.8762 (mtmm) cc_final: 0.8244 (mtmm) REVERT: DZ 2 GLU cc_start: 0.9292 (OUTLIER) cc_final: 0.8597 (pm20) REVERT: D0 2 LYS cc_start: 0.9416 (mtpp) cc_final: 0.8966 (mtmm) REVERT: D0 4 LYS cc_start: 0.9591 (ttmm) cc_final: 0.8849 (ttpp) REVERT: D0 5 LYS cc_start: 0.9510 (mtpp) cc_final: 0.9262 (ttmm) REVERT: D2 2 LYS cc_start: 0.9491 (mtpp) cc_final: 0.9131 (mtmm) REVERT: D3 4 GLU cc_start: 0.9339 (OUTLIER) cc_final: 0.8244 (tm-30) REVERT: D4 2 LYS cc_start: 0.9408 (OUTLIER) cc_final: 0.9070 (ptpp) REVERT: D5 2 GLU cc_start: 0.9278 (pm20) cc_final: 0.8658 (pm20) REVERT: D5 3 TYR cc_start: 0.9110 (OUTLIER) cc_final: 0.8287 (t80) REVERT: D5 5 TYR cc_start: 0.8931 (m-10) cc_final: 0.8325 (m-80) REVERT: D5 7 TYR cc_start: 0.9480 (t80) cc_final: 0.8492 (m-80) REVERT: D6 2 LYS cc_start: 0.9190 (OUTLIER) cc_final: 0.8958 (ptpp) REVERT: D6 4 LYS cc_start: 0.9623 (tttm) cc_final: 0.9144 (tptm) REVERT: D6 5 LYS cc_start: 0.9610 (OUTLIER) cc_final: 0.9244 (tppp) REVERT: D9 7 TYR cc_start: 0.9576 (OUTLIER) cc_final: 0.8897 (m-80) REVERT: EA 2 LYS cc_start: 0.9429 (OUTLIER) cc_final: 0.8964 (mtmm) REVERT: EA 3 LYS cc_start: 0.9521 (OUTLIER) cc_final: 0.9054 (ttmm) REVERT: EA 4 LYS cc_start: 0.9678 (ttmm) cc_final: 0.9172 (ttpp) REVERT: EB 4 GLU cc_start: 0.9357 (OUTLIER) cc_final: 0.8315 (tm-30) REVERT: EC 2 LYS cc_start: 0.9406 (mtpp) cc_final: 0.9161 (mtmm) REVERT: EC 4 LYS cc_start: 0.9615 (tttm) cc_final: 0.9101 (ttpp) REVERT: ED 2 GLU cc_start: 0.9199 (OUTLIER) cc_final: 0.8904 (pm20) REVERT: EE 4 LYS cc_start: 0.9638 (ttmm) cc_final: 0.9420 (ttmm) REVERT: EF 4 GLU cc_start: 0.9276 (OUTLIER) cc_final: 0.8089 (tm-30) REVERT: EF 7 TYR cc_start: 0.9556 (OUTLIER) cc_final: 0.8571 (m-80) REVERT: EG 2 LYS cc_start: 0.9489 (OUTLIER) cc_final: 0.8956 (ptpp) REVERT: EH 4 GLU cc_start: 0.9358 (OUTLIER) cc_final: 0.8116 (tm-30) REVERT: EH 6 GLU cc_start: 0.9321 (tm-30) cc_final: 0.8692 (tm-30) REVERT: EH 7 TYR cc_start: 0.9509 (OUTLIER) cc_final: 0.8635 (m-80) REVERT: EI 2 LYS cc_start: 0.9358 (OUTLIER) cc_final: 0.9053 (mtmm) REVERT: EJ 2 GLU cc_start: 0.9158 (pm20) cc_final: 0.8522 (pm20) REVERT: EJ 4 GLU cc_start: 0.9456 (OUTLIER) cc_final: 0.8167 (tm-30) REVERT: EJ 7 TYR cc_start: 0.9581 (OUTLIER) cc_final: 0.8377 (m-80) REVERT: EK 2 LYS cc_start: 0.9438 (OUTLIER) cc_final: 0.9091 (ptpp) REVERT: EK 4 LYS cc_start: 0.9607 (ttmm) cc_final: 0.9071 (ttpp) REVERT: EL 2 GLU cc_start: 0.9144 (pm20) cc_final: 0.8428 (pm20) REVERT: EL 4 GLU cc_start: 0.9459 (OUTLIER) cc_final: 0.7981 (tm-30) REVERT: EL 7 TYR cc_start: 0.9555 (OUTLIER) cc_final: 0.8549 (m-80) REVERT: EM 2 LYS cc_start: 0.9412 (mtpp) cc_final: 0.9008 (mtmm) REVERT: EM 4 LYS cc_start: 0.9583 (tttm) cc_final: 0.9029 (ttpp) REVERT: EN 2 GLU cc_start: 0.9164 (OUTLIER) cc_final: 0.8670 (pm20) REVERT: EN 4 GLU cc_start: 0.9263 (OUTLIER) cc_final: 0.8012 (tm-30) REVERT: EN 7 TYR cc_start: 0.9476 (OUTLIER) cc_final: 0.8682 (m-80) REVERT: EO 2 LYS cc_start: 0.9419 (OUTLIER) cc_final: 0.9046 (mtmm) REVERT: EP 2 GLU cc_start: 0.9294 (pm20) cc_final: 0.8707 (pm20) REVERT: EP 4 GLU cc_start: 0.9297 (OUTLIER) cc_final: 0.8233 (tm-30) REVERT: EQ 4 LYS cc_start: 0.9647 (tttm) cc_final: 0.9144 (tptm) REVERT: ER 4 GLU cc_start: 0.9355 (OUTLIER) cc_final: 0.8066 (tm-30) REVERT: ES 2 LYS cc_start: 0.9469 (OUTLIER) cc_final: 0.9135 (mtmm) REVERT: ET 2 GLU cc_start: 0.9268 (OUTLIER) cc_final: 0.8986 (pm20) REVERT: ET 4 GLU cc_start: 0.9265 (OUTLIER) cc_final: 0.7981 (tm-30) REVERT: EU 2 LYS cc_start: 0.9474 (OUTLIER) cc_final: 0.8975 (ptpp) REVERT: EU 4 LYS cc_start: 0.9626 (ttmm) cc_final: 0.8556 (ttpp) REVERT: EU 5 LYS cc_start: 0.9550 (mmmm) cc_final: 0.9247 (mmmm) REVERT: EV 4 GLU cc_start: 0.9373 (OUTLIER) cc_final: 0.7544 (tm-30) REVERT: EW 2 LYS cc_start: 0.9323 (OUTLIER) cc_final: 0.8873 (mtmm) REVERT: EW 4 LYS cc_start: 0.9643 (tttm) cc_final: 0.9106 (tptm) REVERT: EW 5 LYS cc_start: 0.9568 (OUTLIER) cc_final: 0.9316 (tppp) REVERT: EW 6 LYS cc_start: 0.8801 (tptm) cc_final: 0.8406 (tptt) REVERT: EX 2 GLU cc_start: 0.9101 (pm20) cc_final: 0.8826 (pm20) REVERT: EY 5 LYS cc_start: 0.9552 (OUTLIER) cc_final: 0.9173 (tppp) REVERT: EZ 2 GLU cc_start: 0.9190 (OUTLIER) cc_final: 0.8470 (pm20) REVERT: EZ 4 GLU cc_start: 0.9367 (OUTLIER) cc_final: 0.7997 (tm-30) REVERT: E0 2 LYS cc_start: 0.9474 (OUTLIER) cc_final: 0.8917 (ptpp) REVERT: E0 4 LYS cc_start: 0.9519 (tttm) cc_final: 0.9267 (tppp) REVERT: E1 4 GLU cc_start: 0.9248 (OUTLIER) cc_final: 0.7852 (tm-30) REVERT: E2 2 LYS cc_start: 0.9317 (OUTLIER) cc_final: 0.9082 (mtmm) REVERT: E3 4 GLU cc_start: 0.9355 (OUTLIER) cc_final: 0.8178 (tm-30) REVERT: E4 2 LYS cc_start: 0.8943 (mmmt) cc_final: 0.8155 (mmmt) REVERT: E4 4 LYS cc_start: 0.9568 (ttmm) cc_final: 0.9260 (tppt) REVERT: E5 4 GLU cc_start: 0.9254 (OUTLIER) cc_final: 0.8150 (tm-30) REVERT: E6 3 LYS cc_start: 0.9265 (OUTLIER) cc_final: 0.8496 (ttmm) REVERT: E6 4 LYS cc_start: 0.5380 (OUTLIER) cc_final: 0.4848 (mmmt) REVERT: E6 6 LYS cc_start: 0.8943 (tptm) cc_final: 0.8572 (tptt) REVERT: E7 4 GLU cc_start: 0.9413 (OUTLIER) cc_final: 0.8349 (tm-30) outliers start: 387 outliers final: 122 residues processed: 793 average time/residue: 0.5842 time to fit residues: 613.5709 Evaluate side-chains 884 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 332 poor density : 552 time to evaluate : 2.198 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 3 TYR Chi-restraints excluded: chain C residue 4 GLU Chi-restraints excluded: chain C residue 7 TYR Chi-restraints excluded: chain A residue 2 LYS Chi-restraints excluded: chain A residue 5 LYS Chi-restraints excluded: chain A residue 6 LYS Chi-restraints excluded: chain D residue 2 GLU Chi-restraints excluded: chain D residue 7 TYR Chi-restraints excluded: chain E residue 5 LYS Chi-restraints excluded: chain F residue 7 TYR Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 6 LYS Chi-restraints excluded: chain H residue 4 GLU Chi-restraints excluded: chain H residue 7 TYR Chi-restraints excluded: chain J residue 3 TYR Chi-restraints excluded: chain J residue 7 TYR Chi-restraints excluded: chain K residue 5 LYS Chi-restraints excluded: chain L residue 7 TYR Chi-restraints excluded: chain O residue 5 LYS Chi-restraints excluded: chain P residue 2 GLU Chi-restraints excluded: chain P residue 4 GLU Chi-restraints excluded: chain Q residue 2 LYS Chi-restraints excluded: chain Q residue 5 LYS Chi-restraints excluded: chain R residue 4 GLU Chi-restraints excluded: chain R residue 7 TYR Chi-restraints excluded: chain S residue 2 LYS Chi-restraints excluded: chain S residue 5 LYS Chi-restraints excluded: chain T residue 4 GLU Chi-restraints excluded: chain T residue 7 TYR Chi-restraints excluded: chain U residue 5 LYS Chi-restraints excluded: chain V residue 3 TYR Chi-restraints excluded: chain Y residue 2 LYS Chi-restraints excluded: chain Z residue 2 GLU Chi-restraints excluded: chain Z residue 7 TYR Chi-restraints excluded: chain 0 residue 6 LYS Chi-restraints excluded: chain 1 residue 3 TYR Chi-restraints excluded: chain 3 residue 2 GLU Chi-restraints excluded: chain 3 residue 3 TYR Chi-restraints excluded: chain 3 residue 4 GLU Chi-restraints excluded: chain 7 residue 7 TYR Chi-restraints excluded: chain 8 residue 5 LYS Chi-restraints excluded: chain 9 residue 4 GLU Chi-restraints excluded: chain a residue 5 LYS Chi-restraints excluded: chain b residue 4 GLU Chi-restraints excluded: chain b residue 7 TYR Chi-restraints excluded: chain e residue 5 LYS Chi-restraints excluded: chain f residue 7 TYR Chi-restraints excluded: chain g residue 6 LYS Chi-restraints excluded: chain h residue 7 TYR Chi-restraints excluded: chain j residue 3 TYR Chi-restraints excluded: chain j residue 4 GLU Chi-restraints excluded: chain k residue 5 LYS Chi-restraints excluded: chain k residue 6 LYS Chi-restraints excluded: chain m residue 6 LYS Chi-restraints excluded: chain n residue 3 TYR Chi-restraints excluded: chain n residue 7 TYR Chi-restraints excluded: chain p residue 4 GLU Chi-restraints excluded: chain p residue 7 TYR Chi-restraints excluded: chain r residue 7 TYR Chi-restraints excluded: chain s residue 5 LYS Chi-restraints excluded: chain t residue 3 TYR Chi-restraints excluded: chain t residue 4 GLU Chi-restraints excluded: chain t residue 7 TYR Chi-restraints excluded: chain v residue 4 GLU Chi-restraints excluded: chain w residue 5 LYS Chi-restraints excluded: chain x residue 4 GLU Chi-restraints excluded: chain x residue 7 TYR Chi-restraints excluded: chain y residue 2 LYS Chi-restraints excluded: chain y residue 5 LYS Chi-restraints excluded: chain y residue 7 LYS Chi-restraints excluded: chain z residue 4 GLU Chi-restraints excluded: chain AA residue 2 LYS Chi-restraints excluded: chain AA residue 5 LYS Chi-restraints excluded: chain AB residue 2 GLU Chi-restraints excluded: chain AB residue 4 GLU Chi-restraints excluded: chain AC residue 5 LYS Chi-restraints excluded: chain AD residue 3 TYR Chi-restraints excluded: chain AD residue 4 GLU Chi-restraints excluded: chain AF residue 2 GLU Chi-restraints excluded: chain AG residue 5 LYS Chi-restraints excluded: chain AH residue 3 TYR Chi-restraints excluded: chain AH residue 4 GLU Chi-restraints excluded: chain AI residue 6 LYS Chi-restraints excluded: chain AJ residue 7 TYR Chi-restraints excluded: chain AL residue 4 GLU Chi-restraints excluded: chain AL residue 7 TYR Chi-restraints excluded: chain AM residue 5 LYS Chi-restraints excluded: chain AO residue 5 LYS Chi-restraints excluded: chain AP residue 2 GLU Chi-restraints excluded: chain AP residue 7 TYR Chi-restraints excluded: chain AR residue 4 GLU Chi-restraints excluded: chain AR residue 7 TYR Chi-restraints excluded: chain AS residue 5 LYS Chi-restraints excluded: chain AS residue 6 LYS Chi-restraints excluded: chain AT residue 7 TYR Chi-restraints excluded: chain AU residue 2 LYS Chi-restraints excluded: chain AU residue 5 LYS Chi-restraints excluded: chain AU residue 6 LYS Chi-restraints excluded: chain AV residue 3 TYR Chi-restraints excluded: chain AV residue 7 TYR Chi-restraints excluded: chain AY residue 5 LYS Chi-restraints excluded: chain AY residue 6 LYS Chi-restraints excluded: chain A0 residue 5 LYS Chi-restraints excluded: chain A1 residue 4 GLU Chi-restraints excluded: chain A1 residue 7 TYR Chi-restraints excluded: chain A2 residue 5 LYS Chi-restraints excluded: chain A2 residue 6 LYS Chi-restraints excluded: chain A3 residue 4 GLU Chi-restraints excluded: chain A4 residue 6 LYS Chi-restraints excluded: chain A5 residue 3 TYR Chi-restraints excluded: chain A6 residue 5 LYS Chi-restraints excluded: chain A7 residue 4 GLU Chi-restraints excluded: chain A8 residue 6 LYS Chi-restraints excluded: chain A9 residue 4 GLU Chi-restraints excluded: chain A9 residue 7 TYR Chi-restraints excluded: chain BA residue 2 LYS Chi-restraints excluded: chain BA residue 5 LYS Chi-restraints excluded: chain BB residue 2 GLU Chi-restraints excluded: chain BB residue 4 GLU Chi-restraints excluded: chain BC residue 5 LYS Chi-restraints excluded: chain BD residue 4 GLU Chi-restraints excluded: chain BE residue 2 LYS Chi-restraints excluded: chain BE residue 5 LYS Chi-restraints excluded: chain BG residue 5 LYS Chi-restraints excluded: chain BH residue 4 GLU Chi-restraints excluded: chain BI residue 6 LYS Chi-restraints excluded: chain BJ residue 4 GLU Chi-restraints excluded: chain BJ residue 7 TYR Chi-restraints excluded: chain BK residue 2 LYS Chi-restraints excluded: chain BK residue 5 LYS Chi-restraints excluded: chain BK residue 7 LYS Chi-restraints excluded: chain BL residue 3 TYR Chi-restraints excluded: chain BL residue 4 GLU Chi-restraints excluded: chain BM residue 7 LYS Chi-restraints excluded: chain BN residue 4 GLU Chi-restraints excluded: chain BP residue 4 GLU Chi-restraints excluded: chain BP residue 7 TYR Chi-restraints excluded: chain BQ residue 2 LYS Chi-restraints excluded: chain BQ residue 5 LYS Chi-restraints excluded: chain BQ residue 7 LYS Chi-restraints excluded: chain BR residue 3 TYR Chi-restraints excluded: chain BR residue 4 GLU Chi-restraints excluded: chain BS residue 2 LYS Chi-restraints excluded: chain BS residue 6 LYS Chi-restraints excluded: chain BT residue 4 GLU Chi-restraints excluded: chain BT residue 7 TYR Chi-restraints excluded: chain BU residue 6 LYS Chi-restraints excluded: chain BV residue 3 TYR Chi-restraints excluded: chain BW residue 2 LYS Chi-restraints excluded: chain BW residue 4 LYS Chi-restraints excluded: chain BW residue 5 LYS Chi-restraints excluded: chain BW residue 7 LYS Chi-restraints excluded: chain BX residue 2 GLU Chi-restraints excluded: chain BX residue 7 TYR Chi-restraints excluded: chain BY residue 2 LYS Chi-restraints excluded: chain BY residue 5 LYS Chi-restraints excluded: chain B0 residue 2 LYS Chi-restraints excluded: chain B0 residue 4 LYS Chi-restraints excluded: chain B1 residue 4 GLU Chi-restraints excluded: chain B1 residue 5 TYR Chi-restraints excluded: chain B2 residue 2 LYS Chi-restraints excluded: chain B3 residue 3 TYR Chi-restraints excluded: chain B3 residue 5 TYR Chi-restraints excluded: chain B3 residue 7 TYR Chi-restraints excluded: chain B4 residue 2 LYS Chi-restraints excluded: chain B5 residue 2 GLU Chi-restraints excluded: chain B5 residue 4 GLU Chi-restraints excluded: chain B6 residue 2 LYS Chi-restraints excluded: chain B6 residue 3 LYS Chi-restraints excluded: chain B7 residue 2 GLU Chi-restraints excluded: chain B7 residue 7 TYR Chi-restraints excluded: chain B8 residue 2 LYS Chi-restraints excluded: chain B9 residue 4 GLU Chi-restraints excluded: chain CA residue 2 LYS Chi-restraints excluded: chain CB residue 5 TYR Chi-restraints excluded: chain CB residue 7 TYR Chi-restraints excluded: chain CC residue 2 LYS Chi-restraints excluded: chain CD residue 4 GLU Chi-restraints excluded: chain CD residue 7 TYR Chi-restraints excluded: chain CE residue 5 LYS Chi-restraints excluded: chain CF residue 2 GLU Chi-restraints excluded: chain CG residue 2 LYS Chi-restraints excluded: chain CH residue 7 TYR Chi-restraints excluded: chain CI residue 4 LYS Chi-restraints excluded: chain CJ residue 2 GLU Chi-restraints excluded: chain CJ residue 7 TYR Chi-restraints excluded: chain CL residue 3 TYR Chi-restraints excluded: chain CL residue 7 TYR Chi-restraints excluded: chain CM residue 4 LYS Chi-restraints excluded: chain CN residue 2 GLU Chi-restraints excluded: chain CN residue 3 TYR Chi-restraints excluded: chain CN residue 4 GLU Chi-restraints excluded: chain CN residue 7 TYR Chi-restraints excluded: chain CO residue 2 LYS Chi-restraints excluded: chain CO residue 3 LYS Chi-restraints excluded: chain CO residue 5 LYS Chi-restraints excluded: chain CQ residue 2 LYS Chi-restraints excluded: chain CR residue 4 GLU Chi-restraints excluded: chain CS residue 2 LYS Chi-restraints excluded: chain CS residue 4 LYS Chi-restraints excluded: chain CT residue 4 GLU Chi-restraints excluded: chain CU residue 2 LYS Chi-restraints excluded: chain CV residue 3 TYR Chi-restraints excluded: chain CV residue 4 GLU Chi-restraints excluded: chain CW residue 2 LYS Chi-restraints excluded: chain CX residue 4 GLU Chi-restraints excluded: chain CZ residue 4 GLU Chi-restraints excluded: chain CZ residue 7 TYR Chi-restraints excluded: chain C0 residue 2 LYS Chi-restraints excluded: chain C0 residue 5 LYS Chi-restraints excluded: chain C1 residue 4 GLU Chi-restraints excluded: chain C1 residue 7 TYR Chi-restraints excluded: chain C2 residue 2 LYS Chi-restraints excluded: chain C3 residue 4 GLU Chi-restraints excluded: chain C3 residue 5 TYR Chi-restraints excluded: chain C4 residue 2 LYS Chi-restraints excluded: chain C4 residue 5 LYS Chi-restraints excluded: chain C5 residue 4 GLU Chi-restraints excluded: chain C6 residue 2 LYS Chi-restraints excluded: chain C6 residue 4 LYS Chi-restraints excluded: chain C7 residue 4 GLU Chi-restraints excluded: chain C8 residue 2 LYS Chi-restraints excluded: chain C8 residue 3 LYS Chi-restraints excluded: chain C8 residue 5 LYS Chi-restraints excluded: chain C9 residue 4 GLU Chi-restraints excluded: chain C9 residue 7 TYR Chi-restraints excluded: chain DA residue 2 LYS Chi-restraints excluded: chain DA residue 5 LYS Chi-restraints excluded: chain DB residue 7 TYR Chi-restraints excluded: chain DD residue 3 TYR Chi-restraints excluded: chain DD residue 4 GLU Chi-restraints excluded: chain DE residue 2 LYS Chi-restraints excluded: chain DG residue 2 LYS Chi-restraints excluded: chain DH residue 4 GLU Chi-restraints excluded: chain DI residue 2 LYS Chi-restraints excluded: chain DI residue 7 LYS Chi-restraints excluded: chain DJ residue 5 TYR Chi-restraints excluded: chain DJ residue 7 TYR Chi-restraints excluded: chain DK residue 2 LYS Chi-restraints excluded: chain DL residue 4 GLU Chi-restraints excluded: chain DL residue 7 TYR Chi-restraints excluded: chain DM residue 2 LYS Chi-restraints excluded: chain DN residue 2 GLU Chi-restraints excluded: chain DN residue 3 TYR Chi-restraints excluded: chain DN residue 7 TYR Chi-restraints excluded: chain DO residue 2 LYS Chi-restraints excluded: chain DQ residue 2 LYS Chi-restraints excluded: chain DR residue 2 GLU Chi-restraints excluded: chain DR residue 4 GLU Chi-restraints excluded: chain DR residue 7 TYR Chi-restraints excluded: chain DS residue 2 LYS Chi-restraints excluded: chain DT residue 3 TYR Chi-restraints excluded: chain DT residue 5 TYR Chi-restraints excluded: chain DT residue 7 TYR Chi-restraints excluded: chain DU residue 2 LYS Chi-restraints excluded: chain DU residue 5 LYS Chi-restraints excluded: chain DV residue 7 TYR Chi-restraints excluded: chain DW residue 2 LYS Chi-restraints excluded: chain DW residue 4 LYS Chi-restraints excluded: chain DX residue 4 GLU Chi-restraints excluded: chain DX residue 7 TYR Chi-restraints excluded: chain DZ residue 2 GLU Chi-restraints excluded: chain D1 residue 3 TYR Chi-restraints excluded: chain D3 residue 4 GLU Chi-restraints excluded: chain D4 residue 2 LYS Chi-restraints excluded: chain D4 residue 5 LYS Chi-restraints excluded: chain D5 residue 3 TYR Chi-restraints excluded: chain D6 residue 2 LYS Chi-restraints excluded: chain D6 residue 5 LYS Chi-restraints excluded: chain D7 residue 3 TYR Chi-restraints excluded: chain D7 residue 7 TYR Chi-restraints excluded: chain D8 residue 2 LYS Chi-restraints excluded: chain D9 residue 7 TYR Chi-restraints excluded: chain EA residue 2 LYS Chi-restraints excluded: chain EA residue 3 LYS Chi-restraints excluded: chain EB residue 4 GLU Chi-restraints excluded: chain EC residue 6 LYS Chi-restraints excluded: chain ED residue 2 GLU Chi-restraints excluded: chain ED residue 4 GLU Chi-restraints excluded: chain EE residue 2 LYS Chi-restraints excluded: chain EF residue 4 GLU Chi-restraints excluded: chain EF residue 7 TYR Chi-restraints excluded: chain EG residue 2 LYS Chi-restraints excluded: chain EH residue 4 GLU Chi-restraints excluded: chain EH residue 7 TYR Chi-restraints excluded: chain EI residue 2 LYS Chi-restraints excluded: chain EJ residue 4 GLU Chi-restraints excluded: chain EJ residue 7 TYR Chi-restraints excluded: chain EK residue 2 LYS Chi-restraints excluded: chain EL residue 3 TYR Chi-restraints excluded: chain EL residue 4 GLU Chi-restraints excluded: chain EL residue 7 TYR Chi-restraints excluded: chain EM residue 5 LYS Chi-restraints excluded: chain EN residue 2 GLU Chi-restraints excluded: chain EN residue 4 GLU Chi-restraints excluded: chain EN residue 7 TYR Chi-restraints excluded: chain EO residue 2 LYS Chi-restraints excluded: chain EP residue 4 GLU Chi-restraints excluded: chain EQ residue 2 LYS Chi-restraints excluded: chain ER residue 2 GLU Chi-restraints excluded: chain ER residue 4 GLU Chi-restraints excluded: chain ER residue 7 TYR Chi-restraints excluded: chain ES residue 2 LYS Chi-restraints excluded: chain ET residue 2 GLU Chi-restraints excluded: chain ET residue 4 GLU Chi-restraints excluded: chain EU residue 2 LYS Chi-restraints excluded: chain EV residue 3 TYR Chi-restraints excluded: chain EV residue 4 GLU Chi-restraints excluded: chain EW residue 2 LYS Chi-restraints excluded: chain EW residue 5 LYS Chi-restraints excluded: chain EX residue 3 TYR Chi-restraints excluded: chain EX residue 4 GLU Chi-restraints excluded: chain EX residue 7 TYR Chi-restraints excluded: chain EY residue 2 LYS Chi-restraints excluded: chain EY residue 5 LYS Chi-restraints excluded: chain EZ residue 2 GLU Chi-restraints excluded: chain EZ residue 4 GLU Chi-restraints excluded: chain E0 residue 2 LYS Chi-restraints excluded: chain E1 residue 4 GLU Chi-restraints excluded: chain E2 residue 2 LYS Chi-restraints excluded: chain E2 residue 4 LYS Chi-restraints excluded: chain E3 residue 3 TYR Chi-restraints excluded: chain E3 residue 4 GLU Chi-restraints excluded: chain E4 residue 5 LYS Chi-restraints excluded: chain E5 residue 4 GLU Chi-restraints excluded: chain E6 residue 2 LYS Chi-restraints excluded: chain E6 residue 3 LYS Chi-restraints excluded: chain E6 residue 4 LYS Chi-restraints excluded: chain E7 residue 2 GLU Chi-restraints excluded: chain E7 residue 4 GLU Chi-restraints excluded: chain E7 residue 5 TYR Chi-restraints excluded: chain E7 residue 7 TYR Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 2.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3263 r_free = 0.3263 target = 0.038602 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.3126 r_free = 0.3126 target = 0.035778 restraints weight = 156202.741| |-----------------------------------------------------------------------------| r_work (start): 0.3115 rms_B_bonded: 2.81 r_work: 0.2995 rms_B_bonded: 2.93 restraints_weight: 0.5000 r_work: 0.2898 rms_B_bonded: 4.88 restraints_weight: 0.2500 r_work (final): 0.2898 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8904 moved from start: 1.1830 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.090 0.333 22320 Z= 4.084 Angle : 3.834 27.653 29520 Z= 1.740 Chirality : 0.247 0.670 1440 Planarity : 0.015 0.046 2280 Dihedral : 31.737 89.998 2640 Min Nonbonded Distance : 1.921 Molprobity Statistics. All-atom Clashscore : 104.12 Ramachandran Plot: Outliers : 0.21 % Allowed : 46.15 % Favored : 53.65 % Rotamer: Outliers : 30.42 % Allowed : 32.57 % Favored : 37.01 % Cbeta Deviations : 17.71 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 5.33 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -7.35 (0.13), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -5.60 (0.10), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.096 0.012 TYRA1 3 Details of bonding type rmsd covalent geometry : bond 0.09006 (22080) covalent geometry : angle 3.83412 (29520) Misc. bond : bond 0.00796 ( 240) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 992 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 438 poor density : 554 time to evaluate : 2.393 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 2 GLU cc_start: 0.9335 (pm20) cc_final: 0.8815 (pm20) REVERT: C 4 GLU cc_start: 0.9154 (OUTLIER) cc_final: 0.7637 (tm-30) REVERT: C 6 GLU cc_start: 0.9067 (OUTLIER) cc_final: 0.8732 (tp30) REVERT: A 5 LYS cc_start: 0.6295 (OUTLIER) cc_final: 0.4839 (mmmt) REVERT: A 6 LYS cc_start: 0.9503 (OUTLIER) cc_final: 0.9074 (tptm) REVERT: D 4 GLU cc_start: 0.9353 (OUTLIER) cc_final: 0.9035 (tm-30) REVERT: E 5 LYS cc_start: 0.9209 (OUTLIER) cc_final: 0.8725 (mtmm) REVERT: G 5 LYS cc_start: 0.9451 (OUTLIER) cc_final: 0.8931 (mtmm) REVERT: H 2 GLU cc_start: 0.9367 (OUTLIER) cc_final: 0.8355 (pm20) REVERT: H 4 GLU cc_start: 0.9170 (OUTLIER) cc_final: 0.8308 (tm-30) REVERT: H 5 TYR cc_start: 0.9220 (m-10) cc_final: 0.8675 (m-10) REVERT: J 2 GLU cc_start: 0.9288 (pm20) cc_final: 0.8865 (pm20) REVERT: J 7 TYR cc_start: 0.9503 (OUTLIER) cc_final: 0.9200 (t80) REVERT: K 5 LYS cc_start: 0.9152 (OUTLIER) cc_final: 0.8630 (mtmm) REVERT: L 2 GLU cc_start: 0.9325 (pm20) cc_final: 0.8753 (pm20) REVERT: M 7 LYS cc_start: 0.9575 (OUTLIER) cc_final: 0.9184 (tppp) REVERT: N 5 TYR cc_start: 0.9220 (m-10) cc_final: 0.9006 (m-80) REVERT: O 5 LYS cc_start: 0.9062 (OUTLIER) cc_final: 0.8629 (mtmm) REVERT: P 4 GLU cc_start: 0.9452 (OUTLIER) cc_final: 0.8066 (tm-30) REVERT: P 6 GLU cc_start: 0.9284 (tm-30) cc_final: 0.8773 (tm-30) REVERT: Q 2 LYS cc_start: 0.9744 (OUTLIER) cc_final: 0.9088 (ptmm) REVERT: Q 5 LYS cc_start: 0.9146 (OUTLIER) cc_final: 0.8580 (mtmm) REVERT: Q 6 LYS cc_start: 0.9303 (OUTLIER) cc_final: 0.9103 (tptp) REVERT: R 4 GLU cc_start: 0.9398 (OUTLIER) cc_final: 0.8091 (tm-30) REVERT: S 5 LYS cc_start: 0.9153 (OUTLIER) cc_final: 0.8742 (mtmm) REVERT: T 2 GLU cc_start: 0.9346 (pm20) cc_final: 0.9105 (pm20) REVERT: T 4 GLU cc_start: 0.9443 (OUTLIER) cc_final: 0.8113 (tm-30) REVERT: U 5 LYS cc_start: 0.8873 (OUTLIER) cc_final: 0.8239 (mtmm) REVERT: V 2 GLU cc_start: 0.9418 (pm20) cc_final: 0.9022 (pm20) REVERT: X 6 GLU cc_start: 0.9284 (tm-30) cc_final: 0.8943 (tm-30) REVERT: Y 2 LYS cc_start: 0.9637 (OUTLIER) cc_final: 0.9148 (ptmm) REVERT: Z 2 GLU cc_start: 0.9325 (OUTLIER) cc_final: 0.8827 (pm20) REVERT: Z 7 TYR cc_start: 0.9556 (OUTLIER) cc_final: 0.9140 (t80) REVERT: 1 4 GLU cc_start: 0.9346 (OUTLIER) cc_final: 0.8457 (tm-30) REVERT: 1 6 GLU cc_start: 0.9303 (tm-30) cc_final: 0.8998 (tm-30) REVERT: 3 2 GLU cc_start: 0.9342 (OUTLIER) cc_final: 0.8987 (pm20) REVERT: 3 4 GLU cc_start: 0.9357 (OUTLIER) cc_final: 0.8257 (tm-30) REVERT: 7 4 GLU cc_start: 0.9439 (OUTLIER) cc_final: 0.8308 (tm-30) REVERT: 8 5 LYS cc_start: 0.8935 (OUTLIER) cc_final: 0.8386 (mtmm) REVERT: 8 6 LYS cc_start: 0.9241 (tptp) cc_final: 0.9008 (tptp) REVERT: 9 4 GLU cc_start: 0.9260 (OUTLIER) cc_final: 0.8063 (tm-30) REVERT: a 5 LYS cc_start: 0.9179 (OUTLIER) cc_final: 0.8630 (mtmm) REVERT: b 4 GLU cc_start: 0.9345 (OUTLIER) cc_final: 0.8163 (tm-30) REVERT: b 7 TYR cc_start: 0.9670 (OUTLIER) cc_final: 0.9383 (t80) REVERT: c 6 LYS cc_start: 0.9254 (tptm) cc_final: 0.8960 (tptp) REVERT: d 6 GLU cc_start: 0.9249 (tm-30) cc_final: 0.8750 (tm-30) REVERT: e 5 LYS cc_start: 0.8947 (OUTLIER) cc_final: 0.8099 (mtmm) REVERT: f 2 GLU cc_start: 0.9293 (pm20) cc_final: 0.8802 (pm20) REVERT: h 4 GLU cc_start: 0.9455 (OUTLIER) cc_final: 0.8276 (tm-30) REVERT: h 5 TYR cc_start: 0.9255 (m-10) cc_final: 0.8962 (m-10) REVERT: j 2 GLU cc_start: 0.9309 (pm20) cc_final: 0.8961 (pm20) REVERT: j 4 GLU cc_start: 0.9462 (OUTLIER) cc_final: 0.8124 (tm-30) REVERT: k 5 LYS cc_start: 0.8902 (OUTLIER) cc_final: 0.8358 (mmmm) REVERT: l 4 GLU cc_start: 0.9385 (OUTLIER) cc_final: 0.8089 (tm-30) REVERT: o 5 LYS cc_start: 0.8703 (OUTLIER) cc_final: 0.8458 (mtmm) REVERT: p 2 GLU cc_start: 0.9362 (OUTLIER) cc_final: 0.8445 (pm20) REVERT: p 4 GLU cc_start: 0.9352 (OUTLIER) cc_final: 0.8291 (tm-30) REVERT: p 7 TYR cc_start: 0.9571 (OUTLIER) cc_final: 0.8196 (t80) REVERT: q 6 LYS cc_start: 0.9091 (OUTLIER) cc_final: 0.8819 (tptp) REVERT: r 2 GLU cc_start: 0.9180 (pm20) cc_final: 0.8704 (pm20) REVERT: s 7 LYS cc_start: 0.9163 (OUTLIER) cc_final: 0.8821 (tppt) REVERT: t 4 GLU cc_start: 0.9348 (OUTLIER) cc_final: 0.8165 (tm-30) REVERT: t 7 TYR cc_start: 0.9603 (OUTLIER) cc_final: 0.9195 (t80) REVERT: u 6 LYS cc_start: 0.9141 (OUTLIER) cc_final: 0.8909 (tptp) REVERT: v 4 GLU cc_start: 0.9340 (OUTLIER) cc_final: 0.8500 (tm-30) REVERT: v 5 TYR cc_start: 0.9156 (m-10) cc_final: 0.8856 (m-10) REVERT: w 5 LYS cc_start: 0.9026 (OUTLIER) cc_final: 0.8532 (mtmm) REVERT: x 4 GLU cc_start: 0.9233 (OUTLIER) cc_final: 0.8262 (tm-30) REVERT: y 2 LYS cc_start: 0.9591 (OUTLIER) cc_final: 0.9113 (ptmm) REVERT: y 5 LYS cc_start: 0.9144 (OUTLIER) cc_final: 0.8755 (mtmm) REVERT: z 4 GLU cc_start: 0.9371 (OUTLIER) cc_final: 0.8215 (tm-30) REVERT: z 6 GLU cc_start: 0.9239 (tm-30) cc_final: 0.8841 (tm-30) REVERT: AA 2 LYS cc_start: 0.9666 (OUTLIER) cc_final: 0.9115 (ptmm) REVERT: AA 5 LYS cc_start: 0.9072 (OUTLIER) cc_final: 0.8667 (mtmm) REVERT: AB 2 GLU cc_start: 0.9295 (OUTLIER) cc_final: 0.8962 (pm20) REVERT: AB 4 GLU cc_start: 0.9288 (OUTLIER) cc_final: 0.9084 (tm-30) REVERT: AC 5 LYS cc_start: 0.9077 (OUTLIER) cc_final: 0.8504 (mtmm) REVERT: AD 2 GLU cc_start: 0.9273 (pm20) cc_final: 0.8537 (pm20) REVERT: AD 3 TYR cc_start: 0.9452 (OUTLIER) cc_final: 0.8828 (t80) REVERT: AD 4 GLU cc_start: 0.9453 (OUTLIER) cc_final: 0.8512 (tm-30) REVERT: AD 6 GLU cc_start: 0.9204 (tm-30) cc_final: 0.8919 (tm-30) REVERT: AE 2 LYS cc_start: 0.9664 (OUTLIER) cc_final: 0.8694 (ptmm) REVERT: AF 2 GLU cc_start: 0.9302 (OUTLIER) cc_final: 0.8743 (pm20) REVERT: AG 5 LYS cc_start: 0.9113 (OUTLIER) cc_final: 0.8343 (mtmm) REVERT: AH 4 GLU cc_start: 0.9408 (OUTLIER) cc_final: 0.8392 (tm-30) REVERT: AI 6 LYS cc_start: 0.9299 (OUTLIER) cc_final: 0.8892 (tttp) REVERT: AJ 2 GLU cc_start: 0.9292 (pm20) cc_final: 0.8823 (pm20) REVERT: AJ 4 GLU cc_start: 0.9316 (OUTLIER) cc_final: 0.8899 (tm-30) REVERT: AJ 5 TYR cc_start: 0.9245 (m-10) cc_final: 0.8864 (m-10) REVERT: AL 2 GLU cc_start: 0.9259 (pm20) cc_final: 0.9029 (pm20) REVERT: AL 4 GLU cc_start: 0.9397 (OUTLIER) cc_final: 0.8190 (tm-30) REVERT: AM 5 LYS cc_start: 0.8830 (OUTLIER) cc_final: 0.8414 (mtmm) REVERT: AN 2 GLU cc_start: 0.9317 (pm20) cc_final: 0.9040 (pm20) REVERT: AO 5 LYS cc_start: 0.9124 (OUTLIER) cc_final: 0.8563 (mtmm) REVERT: AO 6 LYS cc_start: 0.9253 (OUTLIER) cc_final: 0.8921 (tptp) REVERT: AP 2 GLU cc_start: 0.9286 (OUTLIER) cc_final: 0.8927 (pm20) REVERT: AR 2 GLU cc_start: 0.9318 (pm20) cc_final: 0.8878 (pm20) REVERT: AR 4 GLU cc_start: 0.9417 (OUTLIER) cc_final: 0.8351 (tm-30) REVERT: AR 6 GLU cc_start: 0.9101 (tm-30) cc_final: 0.8498 (tm-30) REVERT: AS 5 LYS cc_start: 0.9101 (OUTLIER) cc_final: 0.8547 (mtmm) REVERT: AT 2 GLU cc_start: 0.9377 (pm20) cc_final: 0.8642 (pm20) REVERT: AT 7 TYR cc_start: 0.9431 (OUTLIER) cc_final: 0.8859 (m-80) REVERT: AU 2 LYS cc_start: 0.9719 (OUTLIER) cc_final: 0.9362 (ptmm) REVERT: AU 5 LYS cc_start: 0.9254 (OUTLIER) cc_final: 0.8701 (mtmm) REVERT: AU 6 LYS cc_start: 0.9254 (OUTLIER) cc_final: 0.8979 (tptp) REVERT: AX 6 GLU cc_start: 0.9103 (tm-30) cc_final: 0.8671 (tm-30) REVERT: AY 5 LYS cc_start: 0.8970 (OUTLIER) cc_final: 0.8629 (mtmm) REVERT: AZ 4 GLU cc_start: 0.9494 (OUTLIER) cc_final: 0.8349 (tm-30) REVERT: A0 5 LYS cc_start: 0.9124 (OUTLIER) cc_final: 0.8625 (mtmm) REVERT: A1 2 GLU cc_start: 0.9240 (pm20) cc_final: 0.8863 (pm20) REVERT: A1 7 TYR cc_start: 0.9509 (OUTLIER) cc_final: 0.8433 (t80) REVERT: A2 5 LYS cc_start: 0.9048 (OUTLIER) cc_final: 0.8633 (mtmm) REVERT: A2 7 LYS cc_start: 0.9444 (OUTLIER) cc_final: 0.9154 (tppp) REVERT: A3 4 GLU cc_start: 0.9535 (OUTLIER) cc_final: 0.8279 (tm-30) REVERT: A3 6 GLU cc_start: 0.9338 (tm-30) cc_final: 0.8946 (tm-30) REVERT: A4 6 LYS cc_start: 0.9182 (OUTLIER) cc_final: 0.8839 (tptp) REVERT: A6 5 LYS cc_start: 0.8972 (OUTLIER) cc_final: 0.8278 (mtmm) REVERT: A7 4 GLU cc_start: 0.9468 (OUTLIER) cc_final: 0.8493 (tm-30) REVERT: A9 2 GLU cc_start: 0.9250 (pm20) cc_final: 0.8944 (pm20) REVERT: A9 4 GLU cc_start: 0.9355 (OUTLIER) cc_final: 0.8952 (tm-30) REVERT: A9 5 TYR cc_start: 0.9175 (m-10) cc_final: 0.8869 (m-80) REVERT: BA 2 LYS cc_start: 0.9694 (OUTLIER) cc_final: 0.9353 (ptmm) REVERT: BA 5 LYS cc_start: 0.9055 (OUTLIER) cc_final: 0.8391 (mtmm) REVERT: BB 2 GLU cc_start: 0.9265 (OUTLIER) cc_final: 0.8806 (pm20) REVERT: BB 4 GLU cc_start: 0.9337 (OUTLIER) cc_final: 0.8358 (tm-30) REVERT: BC 5 LYS cc_start: 0.9039 (OUTLIER) cc_final: 0.8414 (mtmm) REVERT: BD 2 GLU cc_start: 0.9383 (pm20) cc_final: 0.8763 (pm20) REVERT: BD 4 GLU cc_start: 0.9357 (OUTLIER) cc_final: 0.8185 (tm-30) REVERT: BE 5 LYS cc_start: 0.9467 (OUTLIER) cc_final: 0.9171 (mtmm) REVERT: BF 4 GLU cc_start: 0.9518 (OUTLIER) cc_final: 0.8305 (tm-30) REVERT: BF 5 TYR cc_start: 0.9303 (m-10) cc_final: 0.8893 (m-10) REVERT: BG 5 LYS cc_start: 0.9227 (OUTLIER) cc_final: 0.8707 (mtmm) REVERT: BH 2 GLU cc_start: 0.9336 (pm20) cc_final: 0.8944 (pm20) REVERT: BH 4 GLU cc_start: 0.9254 (OUTLIER) cc_final: 0.8098 (tm-30) REVERT: BI 6 LYS cc_start: 0.9398 (OUTLIER) cc_final: 0.9183 (tttp) REVERT: BJ 2 GLU cc_start: 0.9350 (pm20) cc_final: 0.8679 (pm20) REVERT: BJ 4 GLU cc_start: 0.9363 (OUTLIER) cc_final: 0.9151 (tm-30) REVERT: BJ 5 TYR cc_start: 0.9227 (m-10) cc_final: 0.8937 (m-10) REVERT: BK 2 LYS cc_start: 0.9697 (OUTLIER) cc_final: 0.9425 (ptmm) REVERT: BK 5 LYS cc_start: 0.9058 (OUTLIER) cc_final: 0.8784 (mtmm) REVERT: BN 4 GLU cc_start: 0.9566 (OUTLIER) cc_final: 0.8319 (tm-30) REVERT: BP 4 GLU cc_start: 0.9435 (OUTLIER) cc_final: 0.8961 (tm-30) REVERT: BP 6 GLU cc_start: 0.9279 (tm-30) cc_final: 0.8993 (tm-30) REVERT: BP 7 TYR cc_start: 0.9396 (OUTLIER) cc_final: 0.9109 (t80) REVERT: BQ 2 LYS cc_start: 0.9613 (OUTLIER) cc_final: 0.9112 (ptmm) REVERT: BQ 5 LYS cc_start: 0.8989 (OUTLIER) cc_final: 0.8599 (mtmm) REVERT: BR 2 GLU cc_start: 0.9329 (pm20) cc_final: 0.8758 (pm20) REVERT: BS 2 LYS cc_start: 0.9680 (OUTLIER) cc_final: 0.9436 (ptmm) REVERT: BT 2 GLU cc_start: 0.9404 (OUTLIER) cc_final: 0.8762 (pm20) REVERT: BT 4 GLU cc_start: 0.9453 (OUTLIER) cc_final: 0.8050 (tm-30) REVERT: BU 6 LYS cc_start: 0.6162 (OUTLIER) cc_final: 0.4914 (tppt) REVERT: BV 7 TYR cc_start: 0.9512 (m-10) cc_final: 0.7529 (p90) REVERT: BW 7 LYS cc_start: 0.8763 (OUTLIER) cc_final: 0.7074 (pttm) REVERT: BX 4 GLU cc_start: 0.9425 (OUTLIER) cc_final: 0.8950 (tm-30) REVERT: BY 4 LYS cc_start: 0.9750 (tttm) cc_final: 0.9326 (ttpp) REVERT: BY 5 LYS cc_start: 0.9199 (OUTLIER) cc_final: 0.8990 (mtmm) REVERT: BZ 2 GLU cc_start: 0.9063 (OUTLIER) cc_final: 0.8696 (pm20) REVERT: B0 2 LYS cc_start: 0.9647 (OUTLIER) cc_final: 0.9136 (ptpp) REVERT: B0 4 LYS cc_start: 0.9731 (OUTLIER) cc_final: 0.9230 (ptmm) REVERT: B1 4 GLU cc_start: 0.9146 (OUTLIER) cc_final: 0.8146 (tm-30) REVERT: B2 2 LYS cc_start: 0.9514 (OUTLIER) cc_final: 0.9076 (mtmm) REVERT: B2 4 LYS cc_start: 0.9608 (tttm) cc_final: 0.9126 (ttpp) REVERT: B3 2 GLU cc_start: 0.9208 (pm20) cc_final: 0.8824 (pm20) REVERT: B3 5 TYR cc_start: 0.9290 (OUTLIER) cc_final: 0.8830 (t80) REVERT: B4 2 LYS cc_start: 0.9533 (OUTLIER) cc_final: 0.8938 (mtmm) REVERT: B4 4 LYS cc_start: 0.9641 (ttmm) cc_final: 0.9312 (ttmt) REVERT: B5 2 GLU cc_start: 0.9279 (OUTLIER) cc_final: 0.8725 (pm20) REVERT: B5 4 GLU cc_start: 0.9151 (OUTLIER) cc_final: 0.7696 (tm-30) REVERT: B6 2 LYS cc_start: 0.9443 (OUTLIER) cc_final: 0.8999 (mtmm) REVERT: B6 3 LYS cc_start: 0.9616 (OUTLIER) cc_final: 0.9003 (ttmm) REVERT: B6 4 LYS cc_start: 0.9613 (tttm) cc_final: 0.8755 (tmmt) REVERT: B7 2 GLU cc_start: 0.9272 (OUTLIER) cc_final: 0.8299 (pm20) REVERT: B8 4 LYS cc_start: 0.9740 (ttmm) cc_final: 0.9255 (ttpp) REVERT: B9 2 GLU cc_start: 0.9334 (OUTLIER) cc_final: 0.8615 (pm20) REVERT: B9 4 GLU cc_start: 0.9251 (OUTLIER) cc_final: 0.8414 (tm-30) REVERT: CA 2 LYS cc_start: 0.9634 (OUTLIER) cc_final: 0.9181 (mtmm) REVERT: CB 5 TYR cc_start: 0.9358 (OUTLIER) cc_final: 0.8627 (t80) REVERT: CB 7 TYR cc_start: 0.9441 (OUTLIER) cc_final: 0.8509 (m-80) REVERT: CC 2 LYS cc_start: 0.9468 (OUTLIER) cc_final: 0.8945 (mtmm) REVERT: CC 4 LYS cc_start: 0.9405 (tttm) cc_final: 0.8668 (tptp) REVERT: CD 4 GLU cc_start: 0.9456 (OUTLIER) cc_final: 0.8315 (tm-30) REVERT: CE 2 LYS cc_start: 0.9487 (OUTLIER) cc_final: 0.9190 (mtmm) REVERT: CF 2 GLU cc_start: 0.9369 (OUTLIER) cc_final: 0.8812 (pm20) REVERT: CF 7 TYR cc_start: 0.9561 (t80) cc_final: 0.8373 (m-80) REVERT: CG 2 LYS cc_start: 0.9421 (OUTLIER) cc_final: 0.8985 (ptpp) REVERT: CG 4 LYS cc_start: 0.9592 (tttm) cc_final: 0.9132 (tptm) REVERT: CI 2 LYS cc_start: 0.9366 (mtpp) cc_final: 0.9123 (mtmm) REVERT: CJ 2 GLU cc_start: 0.9276 (OUTLIER) cc_final: 0.8672 (pm20) REVERT: CJ 7 TYR cc_start: 0.9579 (OUTLIER) cc_final: 0.8196 (m-80) REVERT: CK 5 LYS cc_start: 0.9563 (tppp) cc_final: 0.9351 (tppp) REVERT: CL 2 GLU cc_start: 0.9377 (pm20) cc_final: 0.8777 (pm20) REVERT: CL 4 GLU cc_start: 0.9318 (OUTLIER) cc_final: 0.9108 (tm-30) REVERT: CM 2 LYS cc_start: 0.9457 (OUTLIER) cc_final: 0.8972 (ptpp) REVERT: CM 5 LYS cc_start: 0.9334 (mtmm) cc_final: 0.9040 (mtmm) REVERT: CN 2 GLU cc_start: 0.9318 (OUTLIER) cc_final: 0.9057 (pm20) REVERT: CN 4 GLU cc_start: 0.9344 (OUTLIER) cc_final: 0.8491 (tm-30) REVERT: CO 2 LYS cc_start: 0.9470 (OUTLIER) cc_final: 0.8834 (mtmm) REVERT: CO 3 LYS cc_start: 0.9314 (OUTLIER) cc_final: 0.8161 (ttmm) REVERT: CQ 2 LYS cc_start: 0.9521 (OUTLIER) cc_final: 0.8797 (mtmm) REVERT: CQ 4 LYS cc_start: 0.9623 (tttm) cc_final: 0.8693 (tmmt) REVERT: CR 4 GLU cc_start: 0.9382 (OUTLIER) cc_final: 0.8282 (tm-30) REVERT: CS 2 LYS cc_start: 0.9445 (OUTLIER) cc_final: 0.9005 (mtmm) REVERT: CS 5 LYS cc_start: 0.9582 (mmmm) cc_final: 0.9316 (tppt) REVERT: CT 4 GLU cc_start: 0.9402 (OUTLIER) cc_final: 0.8057 (tm-30) REVERT: CV 3 TYR cc_start: 0.9339 (OUTLIER) cc_final: 0.8674 (t80) REVERT: CV 4 GLU cc_start: 0.9405 (OUTLIER) cc_final: 0.8464 (tm-30) REVERT: CV 5 TYR cc_start: 0.9285 (OUTLIER) cc_final: 0.8846 (m-10) REVERT: CW 2 LYS cc_start: 0.9528 (OUTLIER) cc_final: 0.8990 (ptpp) REVERT: CW 4 LYS cc_start: 0.9687 (ttmm) cc_final: 0.9021 (ttpp) REVERT: CX 2 GLU cc_start: 0.9308 (pm20) cc_final: 0.8748 (pm20) REVERT: CX 4 GLU cc_start: 0.9325 (OUTLIER) cc_final: 0.8082 (tm-30) REVERT: CY 2 LYS cc_start: 0.9537 (mtpp) cc_final: 0.8976 (mtmm) REVERT: CY 5 LYS cc_start: 0.9517 (mmmm) cc_final: 0.9218 (mmmm) REVERT: C0 2 LYS cc_start: 0.9568 (OUTLIER) cc_final: 0.9135 (ptpp) REVERT: C0 4 LYS cc_start: 0.9672 (tttm) cc_final: 0.8753 (tmmt) REVERT: C0 5 LYS cc_start: 0.9507 (OUTLIER) cc_final: 0.9283 (tppp) REVERT: C1 4 GLU cc_start: 0.9311 (OUTLIER) cc_final: 0.7801 (tm-30) REVERT: C2 2 LYS cc_start: 0.9455 (OUTLIER) cc_final: 0.9113 (mtmm) REVERT: C3 4 GLU cc_start: 0.9421 (OUTLIER) cc_final: 0.8335 (tm-30) REVERT: C4 5 LYS cc_start: 0.9507 (OUTLIER) cc_final: 0.9050 (tppt) REVERT: C5 4 GLU cc_start: 0.9418 (OUTLIER) cc_final: 0.8338 (tm-30) REVERT: C6 2 LYS cc_start: 0.9533 (OUTLIER) cc_final: 0.9093 (mtmm) REVERT: C6 4 LYS cc_start: 0.9426 (ttmm) cc_final: 0.8746 (ttpp) REVERT: C7 4 GLU cc_start: 0.9439 (OUTLIER) cc_final: 0.8293 (tm-30) REVERT: C8 3 LYS cc_start: 0.9228 (OUTLIER) cc_final: 0.8075 (ttmm) REVERT: C9 2 GLU cc_start: 0.9444 (OUTLIER) cc_final: 0.8210 (pm20) REVERT: C9 4 GLU cc_start: 0.9390 (OUTLIER) cc_final: 0.8694 (tm-30) REVERT: DA 2 LYS cc_start: 0.9612 (OUTLIER) cc_final: 0.8950 (mtmm) REVERT: DA 4 LYS cc_start: 0.9581 (ttmm) cc_final: 0.9008 (ttpp) REVERT: DB 2 GLU cc_start: 0.9279 (pm20) cc_final: 0.9035 (pm20) REVERT: DC 2 LYS cc_start: 0.9402 (mtpp) cc_final: 0.9079 (mtmm) REVERT: DC 4 LYS cc_start: 0.9669 (tttm) cc_final: 0.9126 (tptm) REVERT: DD 4 GLU cc_start: 0.9427 (OUTLIER) cc_final: 0.8234 (tm-30) REVERT: DE 2 LYS cc_start: 0.9527 (OUTLIER) cc_final: 0.9020 (ptpp) REVERT: DF 2 GLU cc_start: 0.9375 (pm20) cc_final: 0.8923 (pm20) REVERT: DG 2 LYS cc_start: 0.9595 (OUTLIER) cc_final: 0.8891 (mtmm) REVERT: DG 4 LYS cc_start: 0.9608 (ttmm) cc_final: 0.9020 (ttpp) REVERT: DH 2 GLU cc_start: 0.9350 (OUTLIER) cc_final: 0.8768 (pm20) REVERT: DH 4 GLU cc_start: 0.9352 (OUTLIER) cc_final: 0.8210 (tm-30) REVERT: DI 2 LYS cc_start: 0.9514 (OUTLIER) cc_final: 0.9183 (mtmm) REVERT: DI 5 LYS cc_start: 0.9272 (mmmm) cc_final: 0.8982 (mmmm) REVERT: DJ 2 GLU cc_start: 0.9413 (OUTLIER) cc_final: 0.8441 (pm20) REVERT: DJ 4 GLU cc_start: 0.9327 (OUTLIER) cc_final: 0.8597 (tm-30) REVERT: DJ 5 TYR cc_start: 0.9386 (OUTLIER) cc_final: 0.8528 (t80) REVERT: DJ 7 TYR cc_start: 0.9610 (OUTLIER) cc_final: 0.8485 (m-80) REVERT: DK 4 LYS cc_start: 0.9633 (tttm) cc_final: 0.8786 (tmmt) REVERT: DL 2 GLU cc_start: 0.9459 (pm20) cc_final: 0.9157 (pm20) REVERT: DL 4 GLU cc_start: 0.9443 (OUTLIER) cc_final: 0.8283 (tm-30) REVERT: DL 5 TYR cc_start: 0.9218 (m-10) cc_final: 0.8853 (m-10) REVERT: DM 2 LYS cc_start: 0.9475 (OUTLIER) cc_final: 0.9080 (ptpp) REVERT: DM 4 LYS cc_start: 0.9594 (tttm) cc_final: 0.8928 (ttpp) REVERT: DN 2 GLU cc_start: 0.9347 (OUTLIER) cc_final: 0.9139 (pm20) REVERT: DN 7 TYR cc_start: 0.9539 (OUTLIER) cc_final: 0.9214 (t80) REVERT: DQ 2 LYS cc_start: 0.9589 (OUTLIER) cc_final: 0.9049 (mtmm) REVERT: DQ 4 LYS cc_start: 0.9544 (OUTLIER) cc_final: 0.8846 (ttpp) REVERT: DR 2 GLU cc_start: 0.9385 (OUTLIER) cc_final: 0.8784 (pm20) REVERT: DR 4 GLU cc_start: 0.9342 (OUTLIER) cc_final: 0.8120 (tm-30) REVERT: DR 5 TYR cc_start: 0.9115 (m-10) cc_final: 0.8902 (m-80) REVERT: DR 6 GLU cc_start: 0.9384 (tm-30) cc_final: 0.8875 (tm-30) REVERT: DR 7 TYR cc_start: 0.9588 (OUTLIER) cc_final: 0.8500 (m-80) REVERT: DS 2 LYS cc_start: 0.9511 (OUTLIER) cc_final: 0.8945 (mtmm) REVERT: DS 5 LYS cc_start: 0.8711 (mtmm) cc_final: 0.8496 (mtmm) REVERT: DU 2 LYS cc_start: 0.9531 (OUTLIER) cc_final: 0.9050 (ptpp) REVERT: DU 4 LYS cc_start: 0.9454 (ttmm) cc_final: 0.9204 (ttpt) REVERT: DV 2 GLU cc_start: 0.9342 (pm20) cc_final: 0.8946 (pm20) REVERT: DV 5 TYR cc_start: 0.9197 (m-10) cc_final: 0.8858 (m-10) REVERT: DW 2 LYS cc_start: 0.9443 (OUTLIER) cc_final: 0.8976 (ptpp) REVERT: DX 4 GLU cc_start: 0.9469 (OUTLIER) cc_final: 0.8243 (tm-30) REVERT: DZ 2 GLU cc_start: 0.9425 (OUTLIER) cc_final: 0.8744 (pm20) REVERT: D0 2 LYS cc_start: 0.9480 (mtpp) cc_final: 0.8953 (mtmm) REVERT: D0 4 LYS cc_start: 0.9578 (ttmm) cc_final: 0.8797 (ttpp) REVERT: D2 2 LYS cc_start: 0.9521 (mtpp) cc_final: 0.9126 (mtmm) REVERT: D3 4 GLU cc_start: 0.9436 (OUTLIER) cc_final: 0.8403 (tm-30) REVERT: D4 2 LYS cc_start: 0.9536 (OUTLIER) cc_final: 0.9103 (mtmm) REVERT: D5 2 GLU cc_start: 0.9390 (pm20) cc_final: 0.8828 (pm20) REVERT: D5 5 TYR cc_start: 0.9118 (m-10) cc_final: 0.8641 (m-80) REVERT: D5 7 TYR cc_start: 0.9546 (OUTLIER) cc_final: 0.8765 (m-80) REVERT: D6 2 LYS cc_start: 0.9218 (OUTLIER) cc_final: 0.8867 (ptpp) REVERT: D6 4 LYS cc_start: 0.9678 (tttm) cc_final: 0.9185 (tptm) REVERT: D6 5 LYS cc_start: 0.9594 (OUTLIER) cc_final: 0.9248 (tppp) REVERT: D9 7 TYR cc_start: 0.9616 (OUTLIER) cc_final: 0.8899 (m-80) REVERT: EA 2 LYS cc_start: 0.9450 (OUTLIER) cc_final: 0.8934 (mtmm) REVERT: EA 4 LYS cc_start: 0.9689 (ttmm) cc_final: 0.8981 (ttpp) REVERT: EB 4 GLU cc_start: 0.9453 (OUTLIER) cc_final: 0.8473 (tm-30) REVERT: EC 2 LYS cc_start: 0.9426 (mtpp) cc_final: 0.9141 (mtmm) REVERT: EC 4 LYS cc_start: 0.9589 (tttm) cc_final: 0.9027 (ttpp) REVERT: ED 2 GLU cc_start: 0.9323 (OUTLIER) cc_final: 0.9068 (pm20) REVERT: EF 4 GLU cc_start: 0.9387 (OUTLIER) cc_final: 0.8574 (tm-30) REVERT: EF 7 TYR cc_start: 0.9584 (OUTLIER) cc_final: 0.8766 (m-80) REVERT: EG 2 LYS cc_start: 0.9558 (OUTLIER) cc_final: 0.8789 (mtmm) REVERT: EH 4 GLU cc_start: 0.9446 (OUTLIER) cc_final: 0.8167 (tm-30) REVERT: EH 6 GLU cc_start: 0.9369 (tm-30) cc_final: 0.8834 (tm-30) REVERT: EH 7 TYR cc_start: 0.9512 (OUTLIER) cc_final: 0.8637 (m-80) REVERT: EI 2 LYS cc_start: 0.9383 (OUTLIER) cc_final: 0.8959 (mtmm) REVERT: EJ 4 GLU cc_start: 0.9565 (OUTLIER) cc_final: 0.8362 (tm-30) REVERT: EJ 7 TYR cc_start: 0.9618 (OUTLIER) cc_final: 0.8436 (m-80) REVERT: EK 2 LYS cc_start: 0.9493 (OUTLIER) cc_final: 0.9232 (ptpp) REVERT: EK 4 LYS cc_start: 0.9602 (ttmm) cc_final: 0.9159 (ttpp) REVERT: EL 2 GLU cc_start: 0.9286 (pm20) cc_final: 0.8645 (pm20) REVERT: EL 4 GLU cc_start: 0.9552 (OUTLIER) cc_final: 0.8098 (tm-30) REVERT: EL 5 TYR cc_start: 0.9287 (m-10) cc_final: 0.8999 (m-80) REVERT: EL 7 TYR cc_start: 0.9601 (OUTLIER) cc_final: 0.8560 (m-80) REVERT: EM 2 LYS cc_start: 0.9508 (OUTLIER) cc_final: 0.9037 (ptpp) REVERT: EM 4 LYS cc_start: 0.9594 (tttm) cc_final: 0.9030 (ttpp) REVERT: EN 2 GLU cc_start: 0.9290 (OUTLIER) cc_final: 0.8848 (pm20) REVERT: EN 4 GLU cc_start: 0.9353 (OUTLIER) cc_final: 0.8168 (tm-30) REVERT: EN 5 TYR cc_start: 0.9143 (m-10) cc_final: 0.8884 (m-80) REVERT: EN 7 TYR cc_start: 0.9500 (OUTLIER) cc_final: 0.8571 (m-80) REVERT: EO 2 LYS cc_start: 0.9417 (OUTLIER) cc_final: 0.8927 (mtmm) REVERT: EO 4 LYS cc_start: 0.9582 (ttmm) cc_final: 0.8964 (ttmm) REVERT: EP 2 GLU cc_start: 0.9398 (pm20) cc_final: 0.8850 (pm20) REVERT: EP 4 GLU cc_start: 0.9409 (OUTLIER) cc_final: 0.8462 (tm-30) REVERT: EQ 2 LYS cc_start: 0.9249 (OUTLIER) cc_final: 0.9011 (ptpp) REVERT: EQ 4 LYS cc_start: 0.9690 (tttm) cc_final: 0.8488 (tmmt) REVERT: ER 4 GLU cc_start: 0.9409 (OUTLIER) cc_final: 0.8139 (tm-30) REVERT: ES 2 LYS cc_start: 0.9501 (OUTLIER) cc_final: 0.9134 (mtmm) REVERT: ES 5 LYS cc_start: 0.9325 (mmmm) cc_final: 0.9048 (mmmm) REVERT: ET 2 GLU cc_start: 0.9354 (OUTLIER) cc_final: 0.9080 (pm20) REVERT: ET 4 GLU cc_start: 0.9341 (OUTLIER) cc_final: 0.8060 (tm-30) REVERT: EU 2 LYS cc_start: 0.9521 (OUTLIER) cc_final: 0.8985 (ptpp) REVERT: EU 4 LYS cc_start: 0.9635 (OUTLIER) cc_final: 0.8692 (ttpp) REVERT: EV 4 GLU cc_start: 0.9465 (OUTLIER) cc_final: 0.7797 (tm-30) REVERT: EV 5 TYR cc_start: 0.9147 (m-10) cc_final: 0.8894 (m-80) REVERT: EW 2 LYS cc_start: 0.9370 (OUTLIER) cc_final: 0.8753 (mtmm) REVERT: EW 4 LYS cc_start: 0.9695 (tttm) cc_final: 0.9173 (tptm) REVERT: EW 5 LYS cc_start: 0.9593 (OUTLIER) cc_final: 0.9322 (tppp) REVERT: EW 6 LYS cc_start: 0.8821 (tptm) cc_final: 0.8438 (tptt) REVERT: EY 5 LYS cc_start: 0.9570 (OUTLIER) cc_final: 0.9181 (tppp) REVERT: EZ 2 GLU cc_start: 0.9315 (OUTLIER) cc_final: 0.8634 (pm20) REVERT: EZ 4 GLU cc_start: 0.9484 (OUTLIER) cc_final: 0.8199 (tm-30) REVERT: E0 2 LYS cc_start: 0.9473 (OUTLIER) cc_final: 0.8835 (ptpp) REVERT: E0 4 LYS cc_start: 0.9549 (tttm) cc_final: 0.9293 (tppp) REVERT: E1 4 GLU cc_start: 0.9349 (OUTLIER) cc_final: 0.7986 (tm-30) REVERT: E2 2 LYS cc_start: 0.9372 (OUTLIER) cc_final: 0.8938 (mtmm) REVERT: E3 4 GLU cc_start: 0.9397 (OUTLIER) cc_final: 0.8261 (tm-30) REVERT: E4 4 LYS cc_start: 0.9610 (ttmm) cc_final: 0.9269 (tppt) REVERT: E5 4 GLU cc_start: 0.9254 (OUTLIER) cc_final: 0.8220 (tm-30) REVERT: E6 4 LYS cc_start: 0.5805 (OUTLIER) cc_final: 0.5161 (mmmt) REVERT: E6 6 LYS cc_start: 0.8953 (OUTLIER) cc_final: 0.8559 (tptt) REVERT: E7 4 GLU cc_start: 0.9424 (OUTLIER) cc_final: 0.8349 (tm-30) outliers start: 438 outliers final: 154 residues processed: 810 average time/residue: 0.5436 time to fit residues: 580.7717 Evaluate side-chains 934 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 391 poor density : 543 time to evaluate : 2.147 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 7 LYS Chi-restraints excluded: chain C residue 4 GLU Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain C residue 7 TYR Chi-restraints excluded: chain A residue 2 LYS Chi-restraints excluded: chain A residue 5 LYS Chi-restraints excluded: chain A residue 6 LYS Chi-restraints excluded: chain D residue 2 GLU Chi-restraints excluded: chain D residue 4 GLU Chi-restraints excluded: chain D residue 7 TYR Chi-restraints excluded: chain E residue 5 LYS Chi-restraints excluded: chain F residue 7 TYR Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 6 LYS Chi-restraints excluded: chain H residue 2 GLU Chi-restraints excluded: chain H residue 4 GLU Chi-restraints excluded: chain H residue 7 TYR Chi-restraints excluded: chain J residue 3 TYR Chi-restraints excluded: chain J residue 7 TYR Chi-restraints excluded: chain K residue 5 LYS Chi-restraints excluded: chain L residue 7 TYR Chi-restraints excluded: chain M residue 7 LYS Chi-restraints excluded: chain O residue 5 LYS Chi-restraints excluded: chain P residue 2 GLU Chi-restraints excluded: chain P residue 4 GLU Chi-restraints excluded: chain Q residue 2 LYS Chi-restraints excluded: chain Q residue 5 LYS Chi-restraints excluded: chain Q residue 6 LYS Chi-restraints excluded: chain R residue 4 GLU Chi-restraints excluded: chain R residue 7 TYR Chi-restraints excluded: chain S residue 5 LYS Chi-restraints excluded: chain T residue 4 GLU Chi-restraints excluded: chain T residue 7 TYR Chi-restraints excluded: chain U residue 5 LYS Chi-restraints excluded: chain Y residue 2 LYS Chi-restraints excluded: chain Z residue 2 GLU Chi-restraints excluded: chain Z residue 7 TYR Chi-restraints excluded: chain 0 residue 6 LYS Chi-restraints excluded: chain 1 residue 3 TYR Chi-restraints excluded: chain 1 residue 4 GLU Chi-restraints excluded: chain 3 residue 2 GLU Chi-restraints excluded: chain 3 residue 3 TYR Chi-restraints excluded: chain 3 residue 4 GLU Chi-restraints excluded: chain 3 residue 7 TYR Chi-restraints excluded: chain 7 residue 4 GLU Chi-restraints excluded: chain 7 residue 5 TYR Chi-restraints excluded: chain 7 residue 7 TYR Chi-restraints excluded: chain 8 residue 5 LYS Chi-restraints excluded: chain 9 residue 4 GLU Chi-restraints excluded: chain a residue 5 LYS Chi-restraints excluded: chain b residue 4 GLU Chi-restraints excluded: chain b residue 7 TYR Chi-restraints excluded: chain e residue 5 LYS Chi-restraints excluded: chain f residue 4 GLU Chi-restraints excluded: chain f residue 7 TYR Chi-restraints excluded: chain g residue 6 LYS Chi-restraints excluded: chain h residue 4 GLU Chi-restraints excluded: chain h residue 7 TYR Chi-restraints excluded: chain j residue 3 TYR Chi-restraints excluded: chain j residue 4 GLU Chi-restraints excluded: chain k residue 5 LYS Chi-restraints excluded: chain k residue 6 LYS Chi-restraints excluded: chain l residue 4 GLU Chi-restraints excluded: chain m residue 6 LYS Chi-restraints excluded: chain n residue 3 TYR Chi-restraints excluded: chain n residue 7 TYR Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain p residue 2 GLU Chi-restraints excluded: chain p residue 4 GLU Chi-restraints excluded: chain p residue 7 TYR Chi-restraints excluded: chain q residue 6 LYS Chi-restraints excluded: chain r residue 7 TYR Chi-restraints excluded: chain s residue 7 LYS Chi-restraints excluded: chain t residue 3 TYR Chi-restraints excluded: chain t residue 4 GLU Chi-restraints excluded: chain t residue 7 TYR Chi-restraints excluded: chain u residue 6 LYS Chi-restraints excluded: chain v residue 4 GLU Chi-restraints excluded: chain w residue 5 LYS Chi-restraints excluded: chain x residue 4 GLU Chi-restraints excluded: chain x residue 7 TYR Chi-restraints excluded: chain y residue 2 LYS Chi-restraints excluded: chain y residue 5 LYS Chi-restraints excluded: chain y residue 7 LYS Chi-restraints excluded: chain z residue 4 GLU Chi-restraints excluded: chain AA residue 2 LYS Chi-restraints excluded: chain AA residue 5 LYS Chi-restraints excluded: chain AB residue 2 GLU Chi-restraints excluded: chain AB residue 4 GLU Chi-restraints excluded: chain AC residue 5 LYS Chi-restraints excluded: chain AD residue 3 TYR Chi-restraints excluded: chain AD residue 4 GLU Chi-restraints excluded: chain AE residue 2 LYS Chi-restraints excluded: chain AF residue 2 GLU Chi-restraints excluded: chain AG residue 5 LYS Chi-restraints excluded: chain AH residue 3 TYR Chi-restraints excluded: chain AH residue 4 GLU Chi-restraints excluded: chain AI residue 6 LYS Chi-restraints excluded: chain AJ residue 4 GLU Chi-restraints excluded: chain AJ residue 7 TYR Chi-restraints excluded: chain AL residue 4 GLU Chi-restraints excluded: chain AL residue 7 TYR Chi-restraints excluded: chain AM residue 5 LYS Chi-restraints excluded: chain AO residue 5 LYS Chi-restraints excluded: chain AO residue 6 LYS Chi-restraints excluded: chain AP residue 2 GLU Chi-restraints excluded: chain AR residue 4 GLU Chi-restraints excluded: chain AS residue 5 LYS Chi-restraints excluded: chain AS residue 6 LYS Chi-restraints excluded: chain AT residue 7 TYR Chi-restraints excluded: chain AU residue 2 LYS Chi-restraints excluded: chain AU residue 5 LYS Chi-restraints excluded: chain AU residue 6 LYS Chi-restraints excluded: chain AV residue 3 TYR Chi-restraints excluded: chain AV residue 7 TYR Chi-restraints excluded: chain AY residue 5 LYS Chi-restraints excluded: chain AZ residue 3 TYR Chi-restraints excluded: chain AZ residue 4 GLU Chi-restraints excluded: chain A0 residue 5 LYS Chi-restraints excluded: chain A1 residue 4 GLU Chi-restraints excluded: chain A1 residue 7 TYR Chi-restraints excluded: chain A2 residue 5 LYS Chi-restraints excluded: chain A2 residue 6 LYS Chi-restraints excluded: chain A2 residue 7 LYS Chi-restraints excluded: chain A3 residue 4 GLU Chi-restraints excluded: chain A4 residue 6 LYS Chi-restraints excluded: chain A5 residue 3 TYR Chi-restraints excluded: chain A6 residue 5 LYS Chi-restraints excluded: chain A7 residue 4 GLU Chi-restraints excluded: chain A8 residue 6 LYS Chi-restraints excluded: chain A9 residue 3 TYR Chi-restraints excluded: chain A9 residue 4 GLU Chi-restraints excluded: chain A9 residue 7 TYR Chi-restraints excluded: chain BA residue 2 LYS Chi-restraints excluded: chain BA residue 5 LYS Chi-restraints excluded: chain BB residue 2 GLU Chi-restraints excluded: chain BB residue 4 GLU Chi-restraints excluded: chain BC residue 5 LYS Chi-restraints excluded: chain BD residue 4 GLU Chi-restraints excluded: chain BE residue 5 LYS Chi-restraints excluded: chain BF residue 4 GLU Chi-restraints excluded: chain BG residue 5 LYS Chi-restraints excluded: chain BG residue 7 LYS Chi-restraints excluded: chain BH residue 4 GLU Chi-restraints excluded: chain BI residue 6 LYS Chi-restraints excluded: chain BJ residue 4 GLU Chi-restraints excluded: chain BJ residue 7 TYR Chi-restraints excluded: chain BK residue 2 LYS Chi-restraints excluded: chain BK residue 5 LYS Chi-restraints excluded: chain BK residue 7 LYS Chi-restraints excluded: chain BL residue 3 TYR Chi-restraints excluded: chain BL residue 4 GLU Chi-restraints excluded: chain BL residue 7 TYR Chi-restraints excluded: chain BM residue 7 LYS Chi-restraints excluded: chain BN residue 4 GLU Chi-restraints excluded: chain BP residue 4 GLU Chi-restraints excluded: chain BP residue 7 TYR Chi-restraints excluded: chain BQ residue 2 LYS Chi-restraints excluded: chain BQ residue 5 LYS Chi-restraints excluded: chain BQ residue 7 LYS Chi-restraints excluded: chain BR residue 4 GLU Chi-restraints excluded: chain BS residue 2 LYS Chi-restraints excluded: chain BS residue 6 LYS Chi-restraints excluded: chain BT residue 2 GLU Chi-restraints excluded: chain BT residue 4 GLU Chi-restraints excluded: chain BT residue 7 TYR Chi-restraints excluded: chain BU residue 6 LYS Chi-restraints excluded: chain BV residue 3 TYR Chi-restraints excluded: chain BW residue 2 LYS Chi-restraints excluded: chain BW residue 4 LYS Chi-restraints excluded: chain BW residue 5 LYS Chi-restraints excluded: chain BW residue 7 LYS Chi-restraints excluded: chain BX residue 2 GLU Chi-restraints excluded: chain BX residue 4 GLU Chi-restraints excluded: chain BX residue 7 TYR Chi-restraints excluded: chain BY residue 2 LYS Chi-restraints excluded: chain BY residue 5 LYS Chi-restraints excluded: chain BZ residue 2 GLU Chi-restraints excluded: chain B0 residue 2 LYS Chi-restraints excluded: chain B0 residue 4 LYS Chi-restraints excluded: chain B1 residue 4 GLU Chi-restraints excluded: chain B1 residue 5 TYR Chi-restraints excluded: chain B2 residue 2 LYS Chi-restraints excluded: chain B3 residue 3 TYR Chi-restraints excluded: chain B3 residue 5 TYR Chi-restraints excluded: chain B3 residue 7 TYR Chi-restraints excluded: chain B4 residue 2 LYS Chi-restraints excluded: chain B5 residue 2 GLU Chi-restraints excluded: chain B5 residue 4 GLU Chi-restraints excluded: chain B5 residue 7 TYR Chi-restraints excluded: chain B6 residue 2 LYS Chi-restraints excluded: chain B6 residue 3 LYS Chi-restraints excluded: chain B7 residue 2 GLU Chi-restraints excluded: chain B7 residue 5 TYR Chi-restraints excluded: chain B7 residue 7 TYR Chi-restraints excluded: chain B8 residue 2 LYS Chi-restraints excluded: chain B9 residue 2 GLU Chi-restraints excluded: chain B9 residue 4 GLU Chi-restraints excluded: chain CA residue 2 LYS Chi-restraints excluded: chain CB residue 3 TYR Chi-restraints excluded: chain CB residue 5 TYR Chi-restraints excluded: chain CB residue 7 TYR Chi-restraints excluded: chain CC residue 2 LYS Chi-restraints excluded: chain CD residue 3 TYR Chi-restraints excluded: chain CD residue 4 GLU Chi-restraints excluded: chain CD residue 7 TYR Chi-restraints excluded: chain CE residue 2 LYS Chi-restraints excluded: chain CE residue 5 LYS Chi-restraints excluded: chain CF residue 2 GLU Chi-restraints excluded: chain CG residue 2 LYS Chi-restraints excluded: chain CG residue 5 LYS Chi-restraints excluded: chain CH residue 7 TYR Chi-restraints excluded: chain CI residue 4 LYS Chi-restraints excluded: chain CJ residue 2 GLU Chi-restraints excluded: chain CJ residue 7 TYR Chi-restraints excluded: chain CL residue 3 TYR Chi-restraints excluded: chain CL residue 4 GLU Chi-restraints excluded: chain CL residue 7 TYR Chi-restraints excluded: chain CM residue 2 LYS Chi-restraints excluded: chain CM residue 4 LYS Chi-restraints excluded: chain CM residue 6 LYS Chi-restraints excluded: chain CN residue 2 GLU Chi-restraints excluded: chain CN residue 3 TYR Chi-restraints excluded: chain CN residue 4 GLU Chi-restraints excluded: chain CN residue 7 TYR Chi-restraints excluded: chain CO residue 2 LYS Chi-restraints excluded: chain CO residue 3 LYS Chi-restraints excluded: chain CO residue 5 LYS Chi-restraints excluded: chain CQ residue 2 LYS Chi-restraints excluded: chain CQ residue 5 LYS Chi-restraints excluded: chain CR residue 4 GLU Chi-restraints excluded: chain CS residue 2 LYS Chi-restraints excluded: chain CS residue 4 LYS Chi-restraints excluded: chain CT residue 4 GLU Chi-restraints excluded: chain CU residue 2 LYS Chi-restraints excluded: chain CV residue 3 TYR Chi-restraints excluded: chain CV residue 4 GLU Chi-restraints excluded: chain CV residue 5 TYR Chi-restraints excluded: chain CW residue 2 LYS Chi-restraints excluded: chain CX residue 3 TYR Chi-restraints excluded: chain CX residue 4 GLU Chi-restraints excluded: chain CX residue 7 TYR Chi-restraints excluded: chain CZ residue 4 GLU Chi-restraints excluded: chain CZ residue 7 TYR Chi-restraints excluded: chain C0 residue 2 LYS Chi-restraints excluded: chain C0 residue 5 LYS Chi-restraints excluded: chain C1 residue 4 GLU Chi-restraints excluded: chain C1 residue 7 TYR Chi-restraints excluded: chain C2 residue 2 LYS Chi-restraints excluded: chain C3 residue 4 GLU Chi-restraints excluded: chain C3 residue 5 TYR Chi-restraints excluded: chain C4 residue 2 LYS Chi-restraints excluded: chain C4 residue 5 LYS Chi-restraints excluded: chain C5 residue 4 GLU Chi-restraints excluded: chain C6 residue 2 LYS Chi-restraints excluded: chain C7 residue 3 TYR Chi-restraints excluded: chain C7 residue 4 GLU Chi-restraints excluded: chain C7 residue 5 TYR Chi-restraints excluded: chain C7 residue 7 TYR Chi-restraints excluded: chain C8 residue 2 LYS Chi-restraints excluded: chain C8 residue 3 LYS Chi-restraints excluded: chain C8 residue 5 LYS Chi-restraints excluded: chain C9 residue 2 GLU Chi-restraints excluded: chain C9 residue 4 GLU Chi-restraints excluded: chain C9 residue 7 TYR Chi-restraints excluded: chain DA residue 2 LYS Chi-restraints excluded: chain DA residue 5 LYS Chi-restraints excluded: chain DB residue 3 TYR Chi-restraints excluded: chain DB residue 7 TYR Chi-restraints excluded: chain DC residue 5 LYS Chi-restraints excluded: chain DD residue 3 TYR Chi-restraints excluded: chain DD residue 4 GLU Chi-restraints excluded: chain DE residue 2 LYS Chi-restraints excluded: chain DG residue 2 LYS Chi-restraints excluded: chain DH residue 2 GLU Chi-restraints excluded: chain DH residue 3 TYR Chi-restraints excluded: chain DH residue 4 GLU Chi-restraints excluded: chain DH residue 7 TYR Chi-restraints excluded: chain DI residue 2 LYS Chi-restraints excluded: chain DI residue 7 LYS Chi-restraints excluded: chain DJ residue 2 GLU Chi-restraints excluded: chain DJ residue 4 GLU Chi-restraints excluded: chain DJ residue 5 TYR Chi-restraints excluded: chain DJ residue 7 TYR Chi-restraints excluded: chain DK residue 2 LYS Chi-restraints excluded: chain DL residue 4 GLU Chi-restraints excluded: chain DL residue 7 TYR Chi-restraints excluded: chain DM residue 2 LYS Chi-restraints excluded: chain DN residue 2 GLU Chi-restraints excluded: chain DN residue 3 TYR Chi-restraints excluded: chain DN residue 7 TYR Chi-restraints excluded: chain DO residue 2 LYS Chi-restraints excluded: chain DQ residue 2 LYS Chi-restraints excluded: chain DQ residue 4 LYS Chi-restraints excluded: chain DR residue 2 GLU Chi-restraints excluded: chain DR residue 4 GLU Chi-restraints excluded: chain DR residue 7 TYR Chi-restraints excluded: chain DS residue 2 LYS Chi-restraints excluded: chain DT residue 3 TYR Chi-restraints excluded: chain DT residue 5 TYR Chi-restraints excluded: chain DU residue 2 LYS Chi-restraints excluded: chain DU residue 5 LYS Chi-restraints excluded: chain DV residue 7 TYR Chi-restraints excluded: chain DW residue 2 LYS Chi-restraints excluded: chain DW residue 4 LYS Chi-restraints excluded: chain DX residue 3 TYR Chi-restraints excluded: chain DX residue 4 GLU Chi-restraints excluded: chain DX residue 7 TYR Chi-restraints excluded: chain DZ residue 2 GLU Chi-restraints excluded: chain D1 residue 2 GLU Chi-restraints excluded: chain D1 residue 7 TYR Chi-restraints excluded: chain D3 residue 4 GLU Chi-restraints excluded: chain D4 residue 2 LYS Chi-restraints excluded: chain D4 residue 5 LYS Chi-restraints excluded: chain D5 residue 7 TYR Chi-restraints excluded: chain D6 residue 2 LYS Chi-restraints excluded: chain D6 residue 5 LYS Chi-restraints excluded: chain D7 residue 3 TYR Chi-restraints excluded: chain D7 residue 7 TYR Chi-restraints excluded: chain D8 residue 2 LYS Chi-restraints excluded: chain D9 residue 7 TYR Chi-restraints excluded: chain EA residue 2 LYS Chi-restraints excluded: chain EA residue 5 LYS Chi-restraints excluded: chain EB residue 3 TYR Chi-restraints excluded: chain EB residue 4 GLU Chi-restraints excluded: chain EC residue 6 LYS Chi-restraints excluded: chain ED residue 2 GLU Chi-restraints excluded: chain ED residue 4 GLU Chi-restraints excluded: chain ED residue 7 TYR Chi-restraints excluded: chain EE residue 2 LYS Chi-restraints excluded: chain EF residue 4 GLU Chi-restraints excluded: chain EF residue 7 TYR Chi-restraints excluded: chain EG residue 2 LYS Chi-restraints excluded: chain EH residue 2 GLU Chi-restraints excluded: chain EH residue 3 TYR Chi-restraints excluded: chain EH residue 4 GLU Chi-restraints excluded: chain EH residue 7 TYR Chi-restraints excluded: chain EI residue 2 LYS Chi-restraints excluded: chain EJ residue 3 TYR Chi-restraints excluded: chain EJ residue 4 GLU Chi-restraints excluded: chain EJ residue 7 TYR Chi-restraints excluded: chain EK residue 2 LYS Chi-restraints excluded: chain EK residue 5 LYS Chi-restraints excluded: chain EL residue 3 TYR Chi-restraints excluded: chain EL residue 4 GLU Chi-restraints excluded: chain EL residue 7 TYR Chi-restraints excluded: chain EM residue 2 LYS Chi-restraints excluded: chain EM residue 5 LYS Chi-restraints excluded: chain EN residue 2 GLU Chi-restraints excluded: chain EN residue 4 GLU Chi-restraints excluded: chain EN residue 7 TYR Chi-restraints excluded: chain EO residue 2 LYS Chi-restraints excluded: chain EP residue 4 GLU Chi-restraints excluded: chain EQ residue 2 LYS Chi-restraints excluded: chain ER residue 2 GLU Chi-restraints excluded: chain ER residue 4 GLU Chi-restraints excluded: chain ER residue 7 TYR Chi-restraints excluded: chain ES residue 2 LYS Chi-restraints excluded: chain ET residue 2 GLU Chi-restraints excluded: chain ET residue 4 GLU Chi-restraints excluded: chain EU residue 2 LYS Chi-restraints excluded: chain EU residue 4 LYS Chi-restraints excluded: chain EV residue 3 TYR Chi-restraints excluded: chain EV residue 4 GLU Chi-restraints excluded: chain EW residue 2 LYS Chi-restraints excluded: chain EW residue 5 LYS Chi-restraints excluded: chain EX residue 3 TYR Chi-restraints excluded: chain EX residue 4 GLU Chi-restraints excluded: chain EX residue 7 TYR Chi-restraints excluded: chain EY residue 2 LYS Chi-restraints excluded: chain EY residue 5 LYS Chi-restraints excluded: chain EZ residue 2 GLU Chi-restraints excluded: chain EZ residue 4 GLU Chi-restraints excluded: chain E0 residue 2 LYS Chi-restraints excluded: chain E1 residue 3 TYR Chi-restraints excluded: chain E1 residue 4 GLU Chi-restraints excluded: chain E2 residue 2 LYS Chi-restraints excluded: chain E2 residue 4 LYS Chi-restraints excluded: chain E3 residue 3 TYR Chi-restraints excluded: chain E3 residue 4 GLU Chi-restraints excluded: chain E3 residue 5 TYR Chi-restraints excluded: chain E4 residue 5 LYS Chi-restraints excluded: chain E5 residue 4 GLU Chi-restraints excluded: chain E6 residue 2 LYS Chi-restraints excluded: chain E6 residue 4 LYS Chi-restraints excluded: chain E6 residue 6 LYS Chi-restraints excluded: chain E7 residue 2 GLU Chi-restraints excluded: chain E7 residue 3 TYR Chi-restraints excluded: chain E7 residue 4 GLU Chi-restraints excluded: chain E7 residue 5 TYR Chi-restraints excluded: chain E7 residue 7 TYR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 2.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3252 r_free = 0.3252 target = 0.038055 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3092 r_free = 0.3092 target = 0.034648 restraints weight = 156027.876| |-----------------------------------------------------------------------------| r_work (start): 0.3083 rms_B_bonded: 3.04 r_work: 0.2970 rms_B_bonded: 3.18 restraints_weight: 0.5000 r_work (final): 0.2970 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8865 moved from start: 1.1871 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.090 0.324 22320 Z= 4.081 Angle : 3.831 27.797 29520 Z= 1.734 Chirality : 0.246 0.670 1440 Planarity : 0.015 0.046 2280 Dihedral : 31.705 89.927 2640 Min Nonbonded Distance : 1.908 Molprobity Statistics. All-atom Clashscore : 106.06 Ramachandran Plot: Outliers : 0.21 % Allowed : 47.08 % Favored : 52.71 % Rotamer: Outliers : 32.36 % Allowed : 32.57 % Favored : 35.07 % Cbeta Deviations : 17.71 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 5.25 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -7.42 (0.13), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -5.65 (0.10), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.098 0.011 TYRCZ 3 Details of bonding type rmsd covalent geometry : bond 0.09003 (22080) covalent geometry : angle 3.83106 (29520) Misc. bond : bond 0.00790 ( 240) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1007 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 466 poor density : 541 time to evaluate : 3.441 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 3 TYR cc_start: 0.9455 (OUTLIER) cc_final: 0.8895 (t80) REVERT: C 4 GLU cc_start: 0.9057 (OUTLIER) cc_final: 0.7522 (tm-30) REVERT: C 6 GLU cc_start: 0.8963 (OUTLIER) cc_final: 0.8623 (tp30) REVERT: A 5 LYS cc_start: 0.5948 (OUTLIER) cc_final: 0.4520 (mmmt) REVERT: A 6 LYS cc_start: 0.9458 (OUTLIER) cc_final: 0.8969 (tptm) REVERT: D 4 GLU cc_start: 0.9295 (OUTLIER) cc_final: 0.8992 (tm-30) REVERT: E 5 LYS cc_start: 0.9118 (OUTLIER) cc_final: 0.8617 (mtmm) REVERT: G 2 LYS cc_start: 0.9775 (OUTLIER) cc_final: 0.8871 (ptmm) REVERT: G 5 LYS cc_start: 0.9391 (OUTLIER) cc_final: 0.8842 (mtmm) REVERT: H 2 GLU cc_start: 0.9255 (OUTLIER) cc_final: 0.8188 (pm20) REVERT: H 4 GLU cc_start: 0.9071 (OUTLIER) cc_final: 0.8186 (tm-30) REVERT: H 5 TYR cc_start: 0.9186 (m-10) cc_final: 0.8690 (m-10) REVERT: J 2 GLU cc_start: 0.9172 (pm20) cc_final: 0.8734 (pm20) REVERT: K 5 LYS cc_start: 0.9013 (OUTLIER) cc_final: 0.8482 (mtmm) REVERT: L 2 GLU cc_start: 0.9226 (pm20) cc_final: 0.8629 (pm20) REVERT: M 7 LYS cc_start: 0.9507 (OUTLIER) cc_final: 0.9097 (tppp) REVERT: N 6 GLU cc_start: 0.9267 (tm-30) cc_final: 0.8844 (tm-30) REVERT: O 5 LYS cc_start: 0.8876 (OUTLIER) cc_final: 0.8506 (mtmm) REVERT: P 4 GLU cc_start: 0.9387 (OUTLIER) cc_final: 0.7922 (tm-30) REVERT: P 6 GLU cc_start: 0.9251 (tm-30) cc_final: 0.8806 (tm-30) REVERT: Q 2 LYS cc_start: 0.9751 (OUTLIER) cc_final: 0.9112 (ptmm) REVERT: Q 5 LYS cc_start: 0.9042 (OUTLIER) cc_final: 0.8814 (mtmm) REVERT: R 4 GLU cc_start: 0.9237 (OUTLIER) cc_final: 0.7880 (tm-30) REVERT: R 5 TYR cc_start: 0.9137 (OUTLIER) cc_final: 0.8834 (m-80) REVERT: S 5 LYS cc_start: 0.9127 (OUTLIER) cc_final: 0.8718 (mtmm) REVERT: T 2 GLU cc_start: 0.9253 (pm20) cc_final: 0.8987 (pm20) REVERT: T 4 GLU cc_start: 0.9370 (OUTLIER) cc_final: 0.7965 (tm-30) REVERT: U 5 LYS cc_start: 0.8755 (OUTLIER) cc_final: 0.8094 (mtmm) REVERT: V 2 GLU cc_start: 0.9285 (pm20) cc_final: 0.8929 (pm20) REVERT: X 2 GLU cc_start: 0.9198 (pm20) cc_final: 0.8393 (pm20) REVERT: X 4 GLU cc_start: 0.9294 (OUTLIER) cc_final: 0.8451 (tm-30) REVERT: X 6 GLU cc_start: 0.9128 (tm-30) cc_final: 0.8695 (tm-30) REVERT: Y 2 LYS cc_start: 0.9644 (OUTLIER) cc_final: 0.9190 (ptmm) REVERT: Z 2 GLU cc_start: 0.9194 (OUTLIER) cc_final: 0.8599 (pm20) REVERT: Z 7 TYR cc_start: 0.9518 (OUTLIER) cc_final: 0.9139 (t80) REVERT: 1 2 GLU cc_start: 0.9263 (pm20) cc_final: 0.9049 (pm20) REVERT: 1 4 GLU cc_start: 0.9222 (OUTLIER) cc_final: 0.8231 (tm-30) REVERT: 1 6 GLU cc_start: 0.9246 (tm-30) cc_final: 0.8999 (tm-30) REVERT: 3 2 GLU cc_start: 0.9245 (OUTLIER) cc_final: 0.8865 (pm20) REVERT: 3 4 GLU cc_start: 0.9284 (OUTLIER) cc_final: 0.8102 (tm-30) REVERT: 7 4 GLU cc_start: 0.9347 (OUTLIER) cc_final: 0.8200 (tm-30) REVERT: 8 5 LYS cc_start: 0.8790 (OUTLIER) cc_final: 0.8249 (mtmm) REVERT: 9 4 GLU cc_start: 0.9193 (OUTLIER) cc_final: 0.7940 (tm-30) REVERT: a 5 LYS cc_start: 0.9037 (OUTLIER) cc_final: 0.8478 (mtmm) REVERT: b 4 GLU cc_start: 0.9224 (OUTLIER) cc_final: 0.7940 (tm-30) REVERT: b 7 TYR cc_start: 0.9627 (OUTLIER) cc_final: 0.9365 (t80) REVERT: c 6 LYS cc_start: 0.9247 (tptm) cc_final: 0.8959 (tptp) REVERT: d 6 GLU cc_start: 0.9154 (tm-30) cc_final: 0.8626 (tm-30) REVERT: e 5 LYS cc_start: 0.8839 (OUTLIER) cc_final: 0.7974 (mtmm) REVERT: f 2 GLU cc_start: 0.9190 (pm20) cc_final: 0.8697 (pm20) REVERT: h 4 GLU cc_start: 0.9370 (OUTLIER) cc_final: 0.8146 (tm-30) REVERT: h 5 TYR cc_start: 0.9144 (m-10) cc_final: 0.8837 (m-10) REVERT: j 2 GLU cc_start: 0.9186 (pm20) cc_final: 0.8814 (pm20) REVERT: j 4 GLU cc_start: 0.9389 (OUTLIER) cc_final: 0.7964 (tm-30) REVERT: k 5 LYS cc_start: 0.8786 (OUTLIER) cc_final: 0.8462 (mmmm) REVERT: l 4 GLU cc_start: 0.9296 (OUTLIER) cc_final: 0.7977 (tm-30) REVERT: l 6 GLU cc_start: 0.9332 (tm-30) cc_final: 0.9132 (tm-30) REVERT: o 5 LYS cc_start: 0.8654 (OUTLIER) cc_final: 0.8374 (mtmm) REVERT: p 4 GLU cc_start: 0.9274 (OUTLIER) cc_final: 0.8237 (tm-30) REVERT: p 7 TYR cc_start: 0.9558 (OUTLIER) cc_final: 0.8182 (t80) REVERT: q 2 LYS cc_start: 0.9652 (OUTLIER) cc_final: 0.9378 (ptmm) REVERT: q 6 LYS cc_start: 0.9043 (OUTLIER) cc_final: 0.8744 (tptp) REVERT: r 2 GLU cc_start: 0.9113 (pm20) cc_final: 0.8637 (pm20) REVERT: s 7 LYS cc_start: 0.9138 (OUTLIER) cc_final: 0.8724 (tppt) REVERT: t 4 GLU cc_start: 0.9300 (OUTLIER) cc_final: 0.8153 (tm-30) REVERT: t 7 TYR cc_start: 0.9550 (OUTLIER) cc_final: 0.9166 (t80) REVERT: u 6 LYS cc_start: 0.9069 (OUTLIER) cc_final: 0.8813 (tptp) REVERT: v 4 GLU cc_start: 0.9268 (OUTLIER) cc_final: 0.8170 (tm-30) REVERT: v 5 TYR cc_start: 0.9065 (m-10) cc_final: 0.8667 (m-10) REVERT: w 5 LYS cc_start: 0.8952 (OUTLIER) cc_final: 0.8445 (mtmm) REVERT: x 4 GLU cc_start: 0.9084 (OUTLIER) cc_final: 0.7961 (tm-30) REVERT: y 2 LYS cc_start: 0.9584 (OUTLIER) cc_final: 0.9132 (ptmm) REVERT: y 5 LYS cc_start: 0.9062 (OUTLIER) cc_final: 0.8655 (mtmm) REVERT: z 4 GLU cc_start: 0.9264 (OUTLIER) cc_final: 0.8010 (tm-30) REVERT: z 6 GLU cc_start: 0.9143 (tm-30) cc_final: 0.8768 (tm-30) REVERT: AA 2 LYS cc_start: 0.9644 (OUTLIER) cc_final: 0.9109 (ptmm) REVERT: AA 5 LYS cc_start: 0.8990 (OUTLIER) cc_final: 0.8556 (mtmm) REVERT: AB 2 GLU cc_start: 0.9147 (OUTLIER) cc_final: 0.8782 (pm20) REVERT: AB 4 GLU cc_start: 0.9167 (OUTLIER) cc_final: 0.8935 (tm-30) REVERT: AC 5 LYS cc_start: 0.8978 (OUTLIER) cc_final: 0.8421 (mtmm) REVERT: AD 2 GLU cc_start: 0.9149 (pm20) cc_final: 0.8364 (pm20) REVERT: AD 3 TYR cc_start: 0.9448 (OUTLIER) cc_final: 0.8824 (t80) REVERT: AD 4 GLU cc_start: 0.9372 (OUTLIER) cc_final: 0.8358 (tm-30) REVERT: AD 6 GLU cc_start: 0.9129 (tm-30) cc_final: 0.8831 (tm-30) REVERT: AF 2 GLU cc_start: 0.9143 (OUTLIER) cc_final: 0.8529 (pm20) REVERT: AG 5 LYS cc_start: 0.9067 (OUTLIER) cc_final: 0.8295 (mtmm) REVERT: AH 4 GLU cc_start: 0.9352 (OUTLIER) cc_final: 0.8297 (tm-30) REVERT: AI 6 LYS cc_start: 0.9242 (OUTLIER) cc_final: 0.8865 (tttp) REVERT: AJ 2 GLU cc_start: 0.9144 (pm20) cc_final: 0.8655 (pm20) REVERT: AJ 4 GLU cc_start: 0.9248 (OUTLIER) cc_final: 0.8747 (tm-30) REVERT: AJ 5 TYR cc_start: 0.9170 (m-10) cc_final: 0.8828 (m-10) REVERT: AK 2 LYS cc_start: 0.9709 (OUTLIER) cc_final: 0.9087 (ptmm) REVERT: AL 2 GLU cc_start: 0.9102 (pm20) cc_final: 0.8866 (pm20) REVERT: AL 4 GLU cc_start: 0.9322 (OUTLIER) cc_final: 0.8023 (tm-30) REVERT: AM 5 LYS cc_start: 0.8657 (OUTLIER) cc_final: 0.8259 (mtmm) REVERT: AN 2 GLU cc_start: 0.9184 (pm20) cc_final: 0.8878 (pm20) REVERT: AO 5 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8424 (mtmm) REVERT: AO 6 LYS cc_start: 0.9164 (OUTLIER) cc_final: 0.8830 (tptp) REVERT: AP 2 GLU cc_start: 0.9172 (OUTLIER) cc_final: 0.8818 (pm20) REVERT: AP 6 GLU cc_start: 0.9134 (tm-30) cc_final: 0.8917 (tm-30) REVERT: AR 2 GLU cc_start: 0.9192 (pm20) cc_final: 0.8690 (pm20) REVERT: AR 4 GLU cc_start: 0.9327 (OUTLIER) cc_final: 0.8235 (tm-30) REVERT: AS 5 LYS cc_start: 0.9030 (OUTLIER) cc_final: 0.8509 (mtmm) REVERT: AT 2 GLU cc_start: 0.9276 (pm20) cc_final: 0.8497 (pm20) REVERT: AT 4 GLU cc_start: 0.9321 (OUTLIER) cc_final: 0.8844 (tm-30) REVERT: AT 7 TYR cc_start: 0.9352 (OUTLIER) cc_final: 0.8314 (t80) REVERT: AU 2 LYS cc_start: 0.9720 (OUTLIER) cc_final: 0.9375 (ptmm) REVERT: AU 5 LYS cc_start: 0.9151 (OUTLIER) cc_final: 0.8589 (mtmm) REVERT: AU 6 LYS cc_start: 0.9189 (OUTLIER) cc_final: 0.8910 (tptp) REVERT: AX 4 GLU cc_start: 0.9298 (OUTLIER) cc_final: 0.8713 (tm-30) REVERT: AX 6 GLU cc_start: 0.9060 (tm-30) cc_final: 0.8641 (tm-30) REVERT: AY 5 LYS cc_start: 0.8841 (OUTLIER) cc_final: 0.8493 (mtmm) REVERT: AZ 4 GLU cc_start: 0.9395 (OUTLIER) cc_final: 0.8220 (tm-30) REVERT: A0 5 LYS cc_start: 0.9007 (OUTLIER) cc_final: 0.8490 (mtmm) REVERT: A1 2 GLU cc_start: 0.9141 (pm20) cc_final: 0.8743 (pm20) REVERT: A1 7 TYR cc_start: 0.9486 (OUTLIER) cc_final: 0.8496 (t80) REVERT: A2 5 LYS cc_start: 0.8980 (OUTLIER) cc_final: 0.8555 (mtmm) REVERT: A2 7 LYS cc_start: 0.9432 (OUTLIER) cc_final: 0.9150 (tppp) REVERT: A3 4 GLU cc_start: 0.9435 (OUTLIER) cc_final: 0.8120 (tm-30) REVERT: A3 6 GLU cc_start: 0.9249 (tm-30) cc_final: 0.8877 (tm-30) REVERT: A4 6 LYS cc_start: 0.9148 (OUTLIER) cc_final: 0.8797 (tptp) REVERT: A6 5 LYS cc_start: 0.8870 (OUTLIER) cc_final: 0.8449 (mtmm) REVERT: A7 4 GLU cc_start: 0.9376 (OUTLIER) cc_final: 0.8298 (tm-30) REVERT: A9 2 GLU cc_start: 0.9127 (pm20) cc_final: 0.8753 (pm20) REVERT: BA 2 LYS cc_start: 0.9686 (OUTLIER) cc_final: 0.9381 (ptmm) REVERT: BA 5 LYS cc_start: 0.8903 (OUTLIER) cc_final: 0.8232 (mtmm) REVERT: BB 2 GLU cc_start: 0.9173 (OUTLIER) cc_final: 0.8673 (pm20) REVERT: BB 4 GLU cc_start: 0.9268 (OUTLIER) cc_final: 0.8279 (tm-30) REVERT: BC 5 LYS cc_start: 0.8860 (OUTLIER) cc_final: 0.8218 (mtmm) REVERT: BD 4 GLU cc_start: 0.9306 (OUTLIER) cc_final: 0.8143 (tm-30) REVERT: BE 2 LYS cc_start: 0.9647 (OUTLIER) cc_final: 0.9237 (ptmm) REVERT: BE 5 LYS cc_start: 0.9344 (OUTLIER) cc_final: 0.8965 (mtmm) REVERT: BF 4 GLU cc_start: 0.9460 (OUTLIER) cc_final: 0.8271 (tm-30) REVERT: BF 5 TYR cc_start: 0.9221 (m-10) cc_final: 0.8843 (m-10) REVERT: BG 5 LYS cc_start: 0.9109 (OUTLIER) cc_final: 0.8582 (mtmm) REVERT: BH 2 GLU cc_start: 0.9215 (pm20) cc_final: 0.8761 (pm20) REVERT: BI 6 LYS cc_start: 0.9336 (OUTLIER) cc_final: 0.9126 (tttp) REVERT: BJ 2 GLU cc_start: 0.9243 (pm20) cc_final: 0.8680 (pm20) REVERT: BJ 5 TYR cc_start: 0.9272 (OUTLIER) cc_final: 0.9033 (m-10) REVERT: BK 2 LYS cc_start: 0.9691 (OUTLIER) cc_final: 0.9444 (ptmm) REVERT: BK 5 LYS cc_start: 0.8968 (OUTLIER) cc_final: 0.8690 (mtmm) REVERT: BN 4 GLU cc_start: 0.9471 (OUTLIER) cc_final: 0.8784 (tt0) REVERT: BP 4 GLU cc_start: 0.9332 (OUTLIER) cc_final: 0.7947 (tm-30) REVERT: BP 6 GLU cc_start: 0.9160 (tm-30) cc_final: 0.8743 (tm-30) REVERT: BP 7 TYR cc_start: 0.9348 (OUTLIER) cc_final: 0.9050 (t80) REVERT: BQ 2 LYS cc_start: 0.9614 (OUTLIER) cc_final: 0.9157 (ptmm) REVERT: BQ 5 LYS cc_start: 0.8900 (OUTLIER) cc_final: 0.8491 (mtmm) REVERT: BR 5 TYR cc_start: 0.9040 (m-10) cc_final: 0.8768 (m-10) REVERT: BS 2 LYS cc_start: 0.9681 (OUTLIER) cc_final: 0.9347 (ptmm) REVERT: BT 2 GLU cc_start: 0.9352 (OUTLIER) cc_final: 0.8692 (pm20) REVERT: BT 4 GLU cc_start: 0.9390 (OUTLIER) cc_final: 0.7883 (tm-30) REVERT: BU 6 LYS cc_start: 0.5988 (OUTLIER) cc_final: 0.4884 (tppt) REVERT: BV 7 TYR cc_start: 0.9420 (OUTLIER) cc_final: 0.7463 (p90) REVERT: BW 7 LYS cc_start: 0.8769 (OUTLIER) cc_final: 0.7111 (pttm) REVERT: BX 4 GLU cc_start: 0.9346 (OUTLIER) cc_final: 0.8885 (tm-30) REVERT: BY 4 LYS cc_start: 0.9718 (tttm) cc_final: 0.9297 (ttpp) REVERT: BY 5 LYS cc_start: 0.9122 (OUTLIER) cc_final: 0.8875 (mtmm) REVERT: BZ 2 GLU cc_start: 0.8922 (OUTLIER) cc_final: 0.8498 (pm20) REVERT: B0 2 LYS cc_start: 0.9649 (OUTLIER) cc_final: 0.9125 (ptpp) REVERT: B0 4 LYS cc_start: 0.9700 (OUTLIER) cc_final: 0.9190 (ptmm) REVERT: B1 2 GLU cc_start: 0.9234 (OUTLIER) cc_final: 0.8699 (pm20) REVERT: B1 4 GLU cc_start: 0.9026 (OUTLIER) cc_final: 0.8044 (tm-30) REVERT: B2 2 LYS cc_start: 0.9508 (OUTLIER) cc_final: 0.9067 (mtmm) REVERT: B2 4 LYS cc_start: 0.9480 (tttm) cc_final: 0.9047 (ttpp) REVERT: B3 2 GLU cc_start: 0.9108 (pm20) cc_final: 0.8728 (pm20) REVERT: B3 5 TYR cc_start: 0.9262 (OUTLIER) cc_final: 0.8732 (t80) REVERT: B4 2 LYS cc_start: 0.9552 (OUTLIER) cc_final: 0.8945 (mtmm) REVERT: B4 4 LYS cc_start: 0.9629 (ttmm) cc_final: 0.9324 (ttmt) REVERT: B5 2 GLU cc_start: 0.9173 (OUTLIER) cc_final: 0.8604 (pm20) REVERT: B5 4 GLU cc_start: 0.8980 (OUTLIER) cc_final: 0.7841 (tm-30) REVERT: B6 2 LYS cc_start: 0.9429 (OUTLIER) cc_final: 0.8994 (mtmm) REVERT: B6 3 LYS cc_start: 0.9530 (OUTLIER) cc_final: 0.9043 (ttmm) REVERT: B6 4 LYS cc_start: 0.9602 (tttm) cc_final: 0.8745 (tmmt) REVERT: B7 2 GLU cc_start: 0.9189 (OUTLIER) cc_final: 0.8194 (pm20) REVERT: B8 4 LYS cc_start: 0.9689 (ttmm) cc_final: 0.9224 (ttpp) REVERT: B9 2 GLU cc_start: 0.9284 (OUTLIER) cc_final: 0.8503 (pm20) REVERT: B9 4 GLU cc_start: 0.9143 (OUTLIER) cc_final: 0.8236 (tm-30) REVERT: CA 2 LYS cc_start: 0.9639 (OUTLIER) cc_final: 0.9172 (ptpp) REVERT: CB 2 GLU cc_start: 0.9254 (OUTLIER) cc_final: 0.8297 (pm20) REVERT: CB 3 TYR cc_start: 0.9455 (OUTLIER) cc_final: 0.8986 (t80) REVERT: CB 5 TYR cc_start: 0.9261 (OUTLIER) cc_final: 0.8199 (t80) REVERT: CB 7 TYR cc_start: 0.9347 (OUTLIER) cc_final: 0.8145 (m-80) REVERT: CC 2 LYS cc_start: 0.9457 (OUTLIER) cc_final: 0.8901 (mtmm) REVERT: CC 4 LYS cc_start: 0.9607 (tttm) cc_final: 0.8850 (tptp) REVERT: CD 4 GLU cc_start: 0.9353 (OUTLIER) cc_final: 0.8148 (tm-30) REVERT: CE 2 LYS cc_start: 0.9469 (OUTLIER) cc_final: 0.9170 (mtmm) REVERT: CF 2 GLU cc_start: 0.9248 (OUTLIER) cc_final: 0.8664 (pm20) REVERT: CF 3 TYR cc_start: 0.9308 (OUTLIER) cc_final: 0.9093 (t80) REVERT: CG 2 LYS cc_start: 0.9391 (OUTLIER) cc_final: 0.9029 (ptpp) REVERT: CG 4 LYS cc_start: 0.9544 (tttm) cc_final: 0.9085 (tptm) REVERT: CH 4 GLU cc_start: 0.9346 (OUTLIER) cc_final: 0.9070 (tm-30) REVERT: CJ 2 GLU cc_start: 0.9147 (OUTLIER) cc_final: 0.8532 (pm20) REVERT: CJ 7 TYR cc_start: 0.9526 (OUTLIER) cc_final: 0.8153 (m-80) REVERT: CK 4 LYS cc_start: 0.9627 (ttmm) cc_final: 0.9417 (ttmm) REVERT: CL 2 GLU cc_start: 0.9239 (pm20) cc_final: 0.8602 (pm20) REVERT: CL 4 GLU cc_start: 0.9233 (OUTLIER) cc_final: 0.8945 (tm-30) REVERT: CM 2 LYS cc_start: 0.9432 (OUTLIER) cc_final: 0.8972 (ptpp) REVERT: CM 5 LYS cc_start: 0.9247 (mtmm) cc_final: 0.8965 (mtmm) REVERT: CN 2 GLU cc_start: 0.9206 (OUTLIER) cc_final: 0.8979 (pm20) REVERT: CN 4 GLU cc_start: 0.9290 (OUTLIER) cc_final: 0.8242 (tm-30) REVERT: CO 2 LYS cc_start: 0.9493 (OUTLIER) cc_final: 0.8916 (mtmm) REVERT: CO 3 LYS cc_start: 0.9265 (OUTLIER) cc_final: 0.8115 (ttmm) REVERT: CQ 2 LYS cc_start: 0.9550 (OUTLIER) cc_final: 0.8804 (mtmm) REVERT: CQ 4 LYS cc_start: 0.9584 (tttm) cc_final: 0.8629 (tmmt) REVERT: CR 4 GLU cc_start: 0.9284 (OUTLIER) cc_final: 0.8103 (tm-30) REVERT: CS 2 LYS cc_start: 0.9426 (OUTLIER) cc_final: 0.8923 (mtmm) REVERT: CS 5 LYS cc_start: 0.9574 (mmmm) cc_final: 0.9299 (tppt) REVERT: CT 4 GLU cc_start: 0.9346 (OUTLIER) cc_final: 0.7878 (tm-30) REVERT: CV 3 TYR cc_start: 0.9273 (OUTLIER) cc_final: 0.8444 (t80) REVERT: CV 4 GLU cc_start: 0.9301 (OUTLIER) cc_final: 0.8200 (tm-30) REVERT: CV 5 TYR cc_start: 0.9151 (OUTLIER) cc_final: 0.8688 (m-10) REVERT: CW 2 LYS cc_start: 0.9499 (OUTLIER) cc_final: 0.9039 (mtmm) REVERT: CW 4 LYS cc_start: 0.9679 (ttmm) cc_final: 0.9010 (ttpp) REVERT: CX 2 GLU cc_start: 0.9192 (OUTLIER) cc_final: 0.8499 (pm20) REVERT: CX 4 GLU cc_start: 0.9239 (OUTLIER) cc_final: 0.7820 (tm-30) REVERT: CX 5 TYR cc_start: 0.9107 (OUTLIER) cc_final: 0.8863 (m-10) REVERT: CY 5 LYS cc_start: 0.9551 (mmmm) cc_final: 0.9251 (mmmm) REVERT: CZ 2 GLU cc_start: 0.9205 (OUTLIER) cc_final: 0.8406 (pm20) REVERT: C0 2 LYS cc_start: 0.9558 (OUTLIER) cc_final: 0.9076 (ptpp) REVERT: C0 4 LYS cc_start: 0.9650 (tttm) cc_final: 0.8710 (tmmt) REVERT: C0 5 LYS cc_start: 0.9467 (OUTLIER) cc_final: 0.9224 (tppp) REVERT: C1 4 GLU cc_start: 0.9179 (OUTLIER) cc_final: 0.7562 (tm-30) REVERT: C2 2 LYS cc_start: 0.9431 (OUTLIER) cc_final: 0.9091 (mtmm) REVERT: C3 4 GLU cc_start: 0.9335 (OUTLIER) cc_final: 0.8167 (tm-30) REVERT: C4 5 LYS cc_start: 0.9517 (OUTLIER) cc_final: 0.9032 (tppt) REVERT: C5 4 GLU cc_start: 0.9325 (OUTLIER) cc_final: 0.8146 (tm-30) REVERT: C6 2 LYS cc_start: 0.9514 (OUTLIER) cc_final: 0.9085 (mtmm) REVERT: C6 4 LYS cc_start: 0.9390 (OUTLIER) cc_final: 0.8674 (ttpp) REVERT: C7 4 GLU cc_start: 0.9305 (OUTLIER) cc_final: 0.8080 (tm-30) REVERT: C8 3 LYS cc_start: 0.9213 (OUTLIER) cc_final: 0.8074 (ttmm) REVERT: C9 2 GLU cc_start: 0.9367 (OUTLIER) cc_final: 0.8030 (pm20) REVERT: C9 4 GLU cc_start: 0.9294 (OUTLIER) cc_final: 0.8526 (tm-30) REVERT: DA 2 LYS cc_start: 0.9593 (OUTLIER) cc_final: 0.8960 (mtmm) REVERT: DA 4 LYS cc_start: 0.9570 (ttmm) cc_final: 0.8987 (ttpp) REVERT: DB 2 GLU cc_start: 0.9158 (pm20) cc_final: 0.8912 (pm20) REVERT: DC 2 LYS cc_start: 0.9385 (mtpp) cc_final: 0.9097 (mtmm) REVERT: DC 4 LYS cc_start: 0.9664 (tttm) cc_final: 0.9126 (tptm) REVERT: DD 4 GLU cc_start: 0.9354 (OUTLIER) cc_final: 0.8094 (tm-30) REVERT: DE 2 LYS cc_start: 0.9511 (OUTLIER) cc_final: 0.9025 (ptpp) REVERT: DF 2 GLU cc_start: 0.9227 (pm20) cc_final: 0.8747 (pm20) REVERT: DF 5 TYR cc_start: 0.9171 (m-10) cc_final: 0.8760 (m-80) REVERT: DG 2 LYS cc_start: 0.9588 (OUTLIER) cc_final: 0.8827 (mtmm) REVERT: DG 4 LYS cc_start: 0.9608 (ttmm) cc_final: 0.9091 (ttpp) REVERT: DH 2 GLU cc_start: 0.9219 (OUTLIER) cc_final: 0.8599 (pm20) REVERT: DH 4 GLU cc_start: 0.9244 (OUTLIER) cc_final: 0.8025 (tm-30) REVERT: DI 2 LYS cc_start: 0.9503 (OUTLIER) cc_final: 0.9185 (mtmm) REVERT: DI 5 LYS cc_start: 0.9273 (mmmm) cc_final: 0.9062 (mmmm) REVERT: DJ 2 GLU cc_start: 0.9312 (OUTLIER) cc_final: 0.8280 (pm20) REVERT: DJ 4 GLU cc_start: 0.9233 (OUTLIER) cc_final: 0.8486 (tm-30) REVERT: DJ 7 TYR cc_start: 0.9561 (OUTLIER) cc_final: 0.8580 (m-80) REVERT: DK 4 LYS cc_start: 0.9605 (tttm) cc_final: 0.9287 (tptm) REVERT: DL 2 GLU cc_start: 0.9317 (pm20) cc_final: 0.9010 (pm20) REVERT: DL 3 TYR cc_start: 0.9459 (OUTLIER) cc_final: 0.8990 (t80) REVERT: DL 4 GLU cc_start: 0.9327 (OUTLIER) cc_final: 0.8077 (tm-30) REVERT: DM 2 LYS cc_start: 0.9447 (OUTLIER) cc_final: 0.9040 (ptpp) REVERT: DM 4 LYS cc_start: 0.9550 (tttm) cc_final: 0.8889 (tptt) REVERT: DN 2 GLU cc_start: 0.9169 (OUTLIER) cc_final: 0.8957 (pm20) REVERT: DQ 2 LYS cc_start: 0.9531 (OUTLIER) cc_final: 0.8977 (mtmm) REVERT: DQ 4 LYS cc_start: 0.9522 (OUTLIER) cc_final: 0.8886 (ttpp) REVERT: DR 2 GLU cc_start: 0.9216 (OUTLIER) cc_final: 0.8579 (pm20) REVERT: DR 4 GLU cc_start: 0.9262 (OUTLIER) cc_final: 0.7588 (tm-30) REVERT: DR 5 TYR cc_start: 0.9047 (m-10) cc_final: 0.8809 (m-80) REVERT: DR 6 GLU cc_start: 0.9287 (tm-30) cc_final: 0.8702 (tm-30) REVERT: DR 7 TYR cc_start: 0.9527 (OUTLIER) cc_final: 0.8324 (m-80) REVERT: DS 2 LYS cc_start: 0.9495 (OUTLIER) cc_final: 0.8965 (mtmm) REVERT: DS 5 LYS cc_start: 0.8632 (mtmm) cc_final: 0.8315 (mtmm) REVERT: DU 2 LYS cc_start: 0.9528 (OUTLIER) cc_final: 0.9203 (ptpp) REVERT: DU 4 LYS cc_start: 0.9397 (ttmm) cc_final: 0.8794 (ttpp) REVERT: DV 2 GLU cc_start: 0.9206 (pm20) cc_final: 0.8769 (pm20) REVERT: DV 4 GLU cc_start: 0.9215 (OUTLIER) cc_final: 0.8745 (tm-30) REVERT: DV 5 TYR cc_start: 0.9087 (m-10) cc_final: 0.8748 (m-80) REVERT: DW 2 LYS cc_start: 0.9451 (OUTLIER) cc_final: 0.8993 (ptpp) REVERT: DW 5 LYS cc_start: 0.9439 (ttmm) cc_final: 0.9225 (ttmm) REVERT: DX 4 GLU cc_start: 0.9400 (OUTLIER) cc_final: 0.8158 (tm-30) REVERT: DY 2 LYS cc_start: 0.9355 (mtpp) cc_final: 0.9091 (mtpp) REVERT: DZ 2 GLU cc_start: 0.9299 (OUTLIER) cc_final: 0.8590 (pm20) REVERT: D0 2 LYS cc_start: 0.9478 (mtpp) cc_final: 0.8815 (mtmm) REVERT: D0 4 LYS cc_start: 0.9563 (ttmm) cc_final: 0.8961 (ttpp) REVERT: D2 2 LYS cc_start: 0.9532 (mtpp) cc_final: 0.9135 (mtmm) REVERT: D3 4 GLU cc_start: 0.9323 (OUTLIER) cc_final: 0.8230 (tm-30) REVERT: D3 5 TYR cc_start: 0.9049 (OUTLIER) cc_final: 0.8617 (m-80) REVERT: D4 2 LYS cc_start: 0.9594 (OUTLIER) cc_final: 0.9005 (mtmm) REVERT: D5 2 GLU cc_start: 0.9302 (pm20) cc_final: 0.8729 (pm20) REVERT: D5 3 TYR cc_start: 0.9182 (OUTLIER) cc_final: 0.8555 (t80) REVERT: D5 5 TYR cc_start: 0.9040 (m-10) cc_final: 0.8700 (m-80) REVERT: D5 7 TYR cc_start: 0.9543 (OUTLIER) cc_final: 0.8734 (m-80) REVERT: D6 2 LYS cc_start: 0.9187 (OUTLIER) cc_final: 0.8644 (mtmm) REVERT: D6 4 LYS cc_start: 0.9665 (tttm) cc_final: 0.9134 (tptm) REVERT: D6 5 LYS cc_start: 0.9540 (OUTLIER) cc_final: 0.9182 (tppp) REVERT: D7 4 GLU cc_start: 0.9396 (OUTLIER) cc_final: 0.8160 (tm-30) REVERT: D9 7 TYR cc_start: 0.9601 (OUTLIER) cc_final: 0.8932 (m-80) REVERT: EA 2 LYS cc_start: 0.9450 (OUTLIER) cc_final: 0.8914 (mtmm) REVERT: EA 4 LYS cc_start: 0.9653 (OUTLIER) cc_final: 0.8888 (ttpp) REVERT: EB 4 GLU cc_start: 0.9367 (OUTLIER) cc_final: 0.7819 (tm-30) REVERT: EC 2 LYS cc_start: 0.9418 (mtpp) cc_final: 0.9137 (mtmm) REVERT: EC 4 LYS cc_start: 0.9582 (tttm) cc_final: 0.8975 (ttpp) REVERT: ED 2 GLU cc_start: 0.9210 (OUTLIER) cc_final: 0.8959 (pm20) REVERT: EF 4 GLU cc_start: 0.9283 (OUTLIER) cc_final: 0.8429 (tm-30) REVERT: EF 7 TYR cc_start: 0.9574 (OUTLIER) cc_final: 0.8715 (m-80) REVERT: EG 2 LYS cc_start: 0.9550 (OUTLIER) cc_final: 0.8939 (mtmm) REVERT: EH 4 GLU cc_start: 0.9344 (OUTLIER) cc_final: 0.7974 (tm-30) REVERT: EH 6 GLU cc_start: 0.9291 (tm-30) cc_final: 0.8747 (tm-30) REVERT: EH 7 TYR cc_start: 0.9482 (OUTLIER) cc_final: 0.8553 (m-80) REVERT: EJ 4 GLU cc_start: 0.9497 (OUTLIER) cc_final: 0.7977 (tm-30) REVERT: EJ 7 TYR cc_start: 0.9587 (OUTLIER) cc_final: 0.8316 (m-80) REVERT: EK 2 LYS cc_start: 0.9489 (OUTLIER) cc_final: 0.9224 (ptpp) REVERT: EK 4 LYS cc_start: 0.9551 (OUTLIER) cc_final: 0.8883 (ptmm) REVERT: EL 2 GLU cc_start: 0.9165 (OUTLIER) cc_final: 0.8476 (pm20) REVERT: EL 4 GLU cc_start: 0.9471 (OUTLIER) cc_final: 0.8150 (tm-30) REVERT: EL 7 TYR cc_start: 0.9579 (OUTLIER) cc_final: 0.8533 (m-80) REVERT: EM 2 LYS cc_start: 0.9475 (mtpp) cc_final: 0.9020 (ptpp) REVERT: EM 4 LYS cc_start: 0.9569 (tttm) cc_final: 0.9021 (ttpp) REVERT: EN 2 GLU cc_start: 0.9198 (OUTLIER) cc_final: 0.8704 (pm20) REVERT: EN 4 GLU cc_start: 0.9279 (OUTLIER) cc_final: 0.8040 (tm-30) REVERT: EN 7 TYR cc_start: 0.9470 (OUTLIER) cc_final: 0.8645 (m-80) REVERT: EO 2 LYS cc_start: 0.9401 (OUTLIER) cc_final: 0.8985 (mtmm) REVERT: EO 4 LYS cc_start: 0.9517 (ttmm) cc_final: 0.9050 (ttmm) REVERT: EP 2 GLU cc_start: 0.9266 (pm20) cc_final: 0.8663 (pm20) REVERT: EP 4 GLU cc_start: 0.9301 (OUTLIER) cc_final: 0.8159 (tm-30) REVERT: EQ 4 LYS cc_start: 0.9675 (tttm) cc_final: 0.8541 (tmmt) REVERT: ER 4 GLU cc_start: 0.9324 (OUTLIER) cc_final: 0.8085 (tm-30) REVERT: ES 2 LYS cc_start: 0.9491 (OUTLIER) cc_final: 0.9110 (mtmm) REVERT: ET 2 GLU cc_start: 0.9252 (OUTLIER) cc_final: 0.8950 (pm20) REVERT: ET 4 GLU cc_start: 0.9311 (OUTLIER) cc_final: 0.8041 (tm-30) REVERT: EU 2 LYS cc_start: 0.9533 (OUTLIER) cc_final: 0.8975 (ptpp) REVERT: EV 4 GLU cc_start: 0.9363 (OUTLIER) cc_final: 0.7796 (tm-30) REVERT: EV 7 TYR cc_start: 0.9401 (OUTLIER) cc_final: 0.8331 (m-80) REVERT: EW 2 LYS cc_start: 0.9361 (OUTLIER) cc_final: 0.8772 (mtmm) REVERT: EW 4 LYS cc_start: 0.9669 (tttm) cc_final: 0.9114 (tptm) REVERT: EW 5 LYS cc_start: 0.9547 (OUTLIER) cc_final: 0.9283 (tppp) REVERT: EW 6 LYS cc_start: 0.8748 (tptm) cc_final: 0.8380 (tptt) REVERT: EY 5 LYS cc_start: 0.9535 (OUTLIER) cc_final: 0.9133 (tppp) REVERT: EZ 2 GLU cc_start: 0.9200 (OUTLIER) cc_final: 0.8493 (pm20) REVERT: EZ 4 GLU cc_start: 0.9397 (OUTLIER) cc_final: 0.7964 (tm-30) REVERT: E0 2 LYS cc_start: 0.9486 (OUTLIER) cc_final: 0.8835 (ptpp) REVERT: E0 4 LYS cc_start: 0.9505 (tttm) cc_final: 0.9248 (tppp) REVERT: E1 4 GLU cc_start: 0.9232 (OUTLIER) cc_final: 0.7489 (tm-30) REVERT: E2 2 LYS cc_start: 0.9395 (OUTLIER) cc_final: 0.8990 (mtmm) REVERT: E3 4 GLU cc_start: 0.9332 (OUTLIER) cc_final: 0.8252 (tm-30) REVERT: E4 4 LYS cc_start: 0.9597 (ttmm) cc_final: 0.9215 (tppt) REVERT: E5 4 GLU cc_start: 0.9177 (OUTLIER) cc_final: 0.8145 (tm-30) REVERT: E6 3 LYS cc_start: 0.9190 (OUTLIER) cc_final: 0.8625 (ptmm) REVERT: E6 4 LYS cc_start: 0.5440 (OUTLIER) cc_final: 0.4771 (mmmt) REVERT: E6 6 LYS cc_start: 0.8924 (OUTLIER) cc_final: 0.8542 (tptt) REVERT: E7 4 GLU cc_start: 0.9373 (OUTLIER) cc_final: 0.8177 (tm-30) outliers start: 466 outliers final: 165 residues processed: 815 average time/residue: 0.5479 time to fit residues: 590.3524 Evaluate side-chains 955 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 419 poor density : 536 time to evaluate : 2.190 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 7 LYS Chi-restraints excluded: chain C residue 3 TYR Chi-restraints excluded: chain C residue 4 GLU Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain C residue 7 TYR Chi-restraints excluded: chain A residue 2 LYS Chi-restraints excluded: chain A residue 5 LYS Chi-restraints excluded: chain A residue 6 LYS Chi-restraints excluded: chain D residue 2 GLU Chi-restraints excluded: chain D residue 4 GLU Chi-restraints excluded: chain D residue 7 TYR Chi-restraints excluded: chain E residue 5 LYS Chi-restraints excluded: chain F residue 7 TYR Chi-restraints excluded: chain G residue 2 LYS Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 6 LYS Chi-restraints excluded: chain H residue 2 GLU Chi-restraints excluded: chain H residue 4 GLU Chi-restraints excluded: chain H residue 7 TYR Chi-restraints excluded: chain J residue 3 TYR Chi-restraints excluded: chain K residue 5 LYS Chi-restraints excluded: chain L residue 7 TYR Chi-restraints excluded: chain M residue 7 LYS Chi-restraints excluded: chain O residue 5 LYS Chi-restraints excluded: chain P residue 2 GLU Chi-restraints excluded: chain P residue 4 GLU Chi-restraints excluded: chain Q residue 2 LYS Chi-restraints excluded: chain Q residue 5 LYS Chi-restraints excluded: chain R residue 4 GLU Chi-restraints excluded: chain R residue 5 TYR Chi-restraints excluded: chain R residue 7 TYR Chi-restraints excluded: chain S residue 5 LYS Chi-restraints excluded: chain T residue 4 GLU Chi-restraints excluded: chain T residue 7 TYR Chi-restraints excluded: chain U residue 5 LYS Chi-restraints excluded: chain X residue 4 GLU Chi-restraints excluded: chain Y residue 2 LYS Chi-restraints excluded: chain Z residue 2 GLU Chi-restraints excluded: chain Z residue 7 TYR Chi-restraints excluded: chain 0 residue 6 LYS Chi-restraints excluded: chain 1 residue 3 TYR Chi-restraints excluded: chain 1 residue 4 GLU Chi-restraints excluded: chain 3 residue 2 GLU Chi-restraints excluded: chain 3 residue 3 TYR Chi-restraints excluded: chain 3 residue 4 GLU Chi-restraints excluded: chain 3 residue 7 TYR Chi-restraints excluded: chain 7 residue 4 GLU Chi-restraints excluded: chain 7 residue 5 TYR Chi-restraints excluded: chain 8 residue 5 LYS Chi-restraints excluded: chain 9 residue 4 GLU Chi-restraints excluded: chain a residue 5 LYS Chi-restraints excluded: chain b residue 4 GLU Chi-restraints excluded: chain b residue 7 TYR Chi-restraints excluded: chain e residue 5 LYS Chi-restraints excluded: chain f residue 7 TYR Chi-restraints excluded: chain g residue 6 LYS Chi-restraints excluded: chain h residue 4 GLU Chi-restraints excluded: chain h residue 7 TYR Chi-restraints excluded: chain j residue 3 TYR Chi-restraints excluded: chain j residue 4 GLU Chi-restraints excluded: chain k residue 5 LYS Chi-restraints excluded: chain k residue 6 LYS Chi-restraints excluded: chain l residue 4 GLU Chi-restraints excluded: chain l residue 7 TYR Chi-restraints excluded: chain m residue 6 LYS Chi-restraints excluded: chain n residue 3 TYR Chi-restraints excluded: chain n residue 7 TYR Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain p residue 2 GLU Chi-restraints excluded: chain p residue 4 GLU Chi-restraints excluded: chain p residue 7 TYR Chi-restraints excluded: chain q residue 2 LYS Chi-restraints excluded: chain q residue 6 LYS Chi-restraints excluded: chain r residue 7 TYR Chi-restraints excluded: chain s residue 7 LYS Chi-restraints excluded: chain t residue 3 TYR Chi-restraints excluded: chain t residue 4 GLU Chi-restraints excluded: chain t residue 7 TYR Chi-restraints excluded: chain u residue 6 LYS Chi-restraints excluded: chain v residue 4 GLU Chi-restraints excluded: chain w residue 5 LYS Chi-restraints excluded: chain x residue 4 GLU Chi-restraints excluded: chain y residue 2 LYS Chi-restraints excluded: chain y residue 5 LYS Chi-restraints excluded: chain y residue 7 LYS Chi-restraints excluded: chain z residue 4 GLU Chi-restraints excluded: chain AA residue 2 LYS Chi-restraints excluded: chain AA residue 5 LYS Chi-restraints excluded: chain AB residue 2 GLU Chi-restraints excluded: chain AB residue 4 GLU Chi-restraints excluded: chain AC residue 5 LYS Chi-restraints excluded: chain AD residue 3 TYR Chi-restraints excluded: chain AD residue 4 GLU Chi-restraints excluded: chain AF residue 2 GLU Chi-restraints excluded: chain AG residue 5 LYS Chi-restraints excluded: chain AH residue 3 TYR Chi-restraints excluded: chain AH residue 4 GLU Chi-restraints excluded: chain AH residue 5 TYR Chi-restraints excluded: chain AI residue 6 LYS Chi-restraints excluded: chain AJ residue 4 GLU Chi-restraints excluded: chain AJ residue 7 TYR Chi-restraints excluded: chain AK residue 2 LYS Chi-restraints excluded: chain AK residue 6 LYS Chi-restraints excluded: chain AL residue 4 GLU Chi-restraints excluded: chain AL residue 6 GLU Chi-restraints excluded: chain AL residue 7 TYR Chi-restraints excluded: chain AM residue 5 LYS Chi-restraints excluded: chain AO residue 5 LYS Chi-restraints excluded: chain AO residue 6 LYS Chi-restraints excluded: chain AP residue 2 GLU Chi-restraints excluded: chain AR residue 4 GLU Chi-restraints excluded: chain AS residue 5 LYS Chi-restraints excluded: chain AS residue 6 LYS Chi-restraints excluded: chain AT residue 4 GLU Chi-restraints excluded: chain AT residue 7 TYR Chi-restraints excluded: chain AU residue 2 LYS Chi-restraints excluded: chain AU residue 5 LYS Chi-restraints excluded: chain AU residue 6 LYS Chi-restraints excluded: chain AV residue 3 TYR Chi-restraints excluded: chain AV residue 7 TYR Chi-restraints excluded: chain AX residue 4 GLU Chi-restraints excluded: chain AY residue 5 LYS Chi-restraints excluded: chain AZ residue 3 TYR Chi-restraints excluded: chain AZ residue 4 GLU Chi-restraints excluded: chain A0 residue 5 LYS Chi-restraints excluded: chain A1 residue 4 GLU Chi-restraints excluded: chain A1 residue 7 TYR Chi-restraints excluded: chain A2 residue 5 LYS Chi-restraints excluded: chain A2 residue 6 LYS Chi-restraints excluded: chain A2 residue 7 LYS Chi-restraints excluded: chain A3 residue 4 GLU Chi-restraints excluded: chain A3 residue 7 TYR Chi-restraints excluded: chain A4 residue 6 LYS Chi-restraints excluded: chain A5 residue 3 TYR Chi-restraints excluded: chain A6 residue 5 LYS Chi-restraints excluded: chain A7 residue 4 GLU Chi-restraints excluded: chain A8 residue 6 LYS Chi-restraints excluded: chain A9 residue 3 TYR Chi-restraints excluded: chain A9 residue 7 TYR Chi-restraints excluded: chain BA residue 2 LYS Chi-restraints excluded: chain BA residue 5 LYS Chi-restraints excluded: chain BB residue 2 GLU Chi-restraints excluded: chain BB residue 4 GLU Chi-restraints excluded: chain BC residue 5 LYS Chi-restraints excluded: chain BD residue 4 GLU Chi-restraints excluded: chain BE residue 2 LYS Chi-restraints excluded: chain BE residue 5 LYS Chi-restraints excluded: chain BF residue 4 GLU Chi-restraints excluded: chain BG residue 5 LYS Chi-restraints excluded: chain BG residue 7 LYS Chi-restraints excluded: chain BI residue 6 LYS Chi-restraints excluded: chain BJ residue 5 TYR Chi-restraints excluded: chain BJ residue 7 TYR Chi-restraints excluded: chain BK residue 2 LYS Chi-restraints excluded: chain BK residue 5 LYS Chi-restraints excluded: chain BK residue 7 LYS Chi-restraints excluded: chain BL residue 3 TYR Chi-restraints excluded: chain BL residue 4 GLU Chi-restraints excluded: chain BL residue 7 TYR Chi-restraints excluded: chain BM residue 7 LYS Chi-restraints excluded: chain BN residue 4 GLU Chi-restraints excluded: chain BP residue 4 GLU Chi-restraints excluded: chain BP residue 7 TYR Chi-restraints excluded: chain BQ residue 2 LYS Chi-restraints excluded: chain BQ residue 5 LYS Chi-restraints excluded: chain BQ residue 7 LYS Chi-restraints excluded: chain BR residue 3 TYR Chi-restraints excluded: chain BR residue 4 GLU Chi-restraints excluded: chain BS residue 2 LYS Chi-restraints excluded: chain BS residue 6 LYS Chi-restraints excluded: chain BT residue 2 GLU Chi-restraints excluded: chain BT residue 4 GLU Chi-restraints excluded: chain BT residue 7 TYR Chi-restraints excluded: chain BU residue 6 LYS Chi-restraints excluded: chain BV residue 3 TYR Chi-restraints excluded: chain BV residue 7 TYR Chi-restraints excluded: chain BW residue 2 LYS Chi-restraints excluded: chain BW residue 4 LYS Chi-restraints excluded: chain BW residue 5 LYS Chi-restraints excluded: chain BW residue 7 LYS Chi-restraints excluded: chain BX residue 2 GLU Chi-restraints excluded: chain BX residue 4 GLU Chi-restraints excluded: chain BX residue 7 TYR Chi-restraints excluded: chain BY residue 2 LYS Chi-restraints excluded: chain BY residue 5 LYS Chi-restraints excluded: chain BZ residue 2 GLU Chi-restraints excluded: chain B0 residue 2 LYS Chi-restraints excluded: chain B0 residue 4 LYS Chi-restraints excluded: chain B1 residue 2 GLU Chi-restraints excluded: chain B1 residue 4 GLU Chi-restraints excluded: chain B1 residue 5 TYR Chi-restraints excluded: chain B2 residue 2 LYS Chi-restraints excluded: chain B3 residue 3 TYR Chi-restraints excluded: chain B3 residue 5 TYR Chi-restraints excluded: chain B3 residue 7 TYR Chi-restraints excluded: chain B4 residue 2 LYS Chi-restraints excluded: chain B5 residue 2 GLU Chi-restraints excluded: chain B5 residue 4 GLU Chi-restraints excluded: chain B5 residue 7 TYR Chi-restraints excluded: chain B6 residue 2 LYS Chi-restraints excluded: chain B6 residue 3 LYS Chi-restraints excluded: chain B7 residue 2 GLU Chi-restraints excluded: chain B7 residue 3 TYR Chi-restraints excluded: chain B7 residue 5 TYR Chi-restraints excluded: chain B7 residue 7 TYR Chi-restraints excluded: chain B8 residue 2 LYS Chi-restraints excluded: chain B9 residue 2 GLU Chi-restraints excluded: chain B9 residue 4 GLU Chi-restraints excluded: chain CA residue 2 LYS Chi-restraints excluded: chain CB residue 2 GLU Chi-restraints excluded: chain CB residue 3 TYR Chi-restraints excluded: chain CB residue 5 TYR Chi-restraints excluded: chain CB residue 7 TYR Chi-restraints excluded: chain CC residue 2 LYS Chi-restraints excluded: chain CD residue 4 GLU Chi-restraints excluded: chain CD residue 7 TYR Chi-restraints excluded: chain CE residue 2 LYS Chi-restraints excluded: chain CE residue 5 LYS Chi-restraints excluded: chain CF residue 2 GLU Chi-restraints excluded: chain CF residue 3 TYR Chi-restraints excluded: chain CG residue 2 LYS Chi-restraints excluded: chain CG residue 5 LYS Chi-restraints excluded: chain CH residue 4 GLU Chi-restraints excluded: chain CH residue 7 TYR Chi-restraints excluded: chain CI residue 4 LYS Chi-restraints excluded: chain CJ residue 2 GLU Chi-restraints excluded: chain CJ residue 7 TYR Chi-restraints excluded: chain CL residue 3 TYR Chi-restraints excluded: chain CL residue 4 GLU Chi-restraints excluded: chain CL residue 7 TYR Chi-restraints excluded: chain CM residue 2 LYS Chi-restraints excluded: chain CM residue 4 LYS Chi-restraints excluded: chain CM residue 6 LYS Chi-restraints excluded: chain CN residue 2 GLU Chi-restraints excluded: chain CN residue 3 TYR Chi-restraints excluded: chain CN residue 4 GLU Chi-restraints excluded: chain CN residue 7 TYR Chi-restraints excluded: chain CO residue 2 LYS Chi-restraints excluded: chain CO residue 3 LYS Chi-restraints excluded: chain CO residue 5 LYS Chi-restraints excluded: chain CQ residue 2 LYS Chi-restraints excluded: chain CQ residue 5 LYS Chi-restraints excluded: chain CR residue 4 GLU Chi-restraints excluded: chain CS residue 2 LYS Chi-restraints excluded: chain CS residue 4 LYS Chi-restraints excluded: chain CT residue 4 GLU Chi-restraints excluded: chain CU residue 2 LYS Chi-restraints excluded: chain CV residue 3 TYR Chi-restraints excluded: chain CV residue 4 GLU Chi-restraints excluded: chain CV residue 5 TYR Chi-restraints excluded: chain CW residue 2 LYS Chi-restraints excluded: chain CX residue 2 GLU Chi-restraints excluded: chain CX residue 3 TYR Chi-restraints excluded: chain CX residue 4 GLU Chi-restraints excluded: chain CX residue 5 TYR Chi-restraints excluded: chain CZ residue 2 GLU Chi-restraints excluded: chain CZ residue 7 TYR Chi-restraints excluded: chain C0 residue 2 LYS Chi-restraints excluded: chain C0 residue 5 LYS Chi-restraints excluded: chain C1 residue 4 GLU Chi-restraints excluded: chain C1 residue 7 TYR Chi-restraints excluded: chain C2 residue 2 LYS Chi-restraints excluded: chain C3 residue 4 GLU Chi-restraints excluded: chain C3 residue 5 TYR Chi-restraints excluded: chain C4 residue 2 LYS Chi-restraints excluded: chain C4 residue 5 LYS Chi-restraints excluded: chain C5 residue 4 GLU Chi-restraints excluded: chain C6 residue 2 LYS Chi-restraints excluded: chain C6 residue 4 LYS Chi-restraints excluded: chain C7 residue 3 TYR Chi-restraints excluded: chain C7 residue 4 GLU Chi-restraints excluded: chain C7 residue 5 TYR Chi-restraints excluded: chain C7 residue 7 TYR Chi-restraints excluded: chain C8 residue 2 LYS Chi-restraints excluded: chain C8 residue 3 LYS Chi-restraints excluded: chain C8 residue 5 LYS Chi-restraints excluded: chain C9 residue 2 GLU Chi-restraints excluded: chain C9 residue 4 GLU Chi-restraints excluded: chain C9 residue 7 TYR Chi-restraints excluded: chain DA residue 2 LYS Chi-restraints excluded: chain DA residue 5 LYS Chi-restraints excluded: chain DB residue 3 TYR Chi-restraints excluded: chain DB residue 7 TYR Chi-restraints excluded: chain DC residue 5 LYS Chi-restraints excluded: chain DD residue 3 TYR Chi-restraints excluded: chain DD residue 4 GLU Chi-restraints excluded: chain DD residue 5 TYR Chi-restraints excluded: chain DE residue 2 LYS Chi-restraints excluded: chain DG residue 2 LYS Chi-restraints excluded: chain DG residue 6 LYS Chi-restraints excluded: chain DH residue 2 GLU Chi-restraints excluded: chain DH residue 3 TYR Chi-restraints excluded: chain DH residue 4 GLU Chi-restraints excluded: chain DH residue 7 TYR Chi-restraints excluded: chain DI residue 2 LYS Chi-restraints excluded: chain DI residue 7 LYS Chi-restraints excluded: chain DJ residue 2 GLU Chi-restraints excluded: chain DJ residue 4 GLU Chi-restraints excluded: chain DJ residue 7 TYR Chi-restraints excluded: chain DK residue 2 LYS Chi-restraints excluded: chain DL residue 3 TYR Chi-restraints excluded: chain DL residue 4 GLU Chi-restraints excluded: chain DL residue 7 TYR Chi-restraints excluded: chain DM residue 2 LYS Chi-restraints excluded: chain DN residue 2 GLU Chi-restraints excluded: chain DN residue 3 TYR Chi-restraints excluded: chain DO residue 2 LYS Chi-restraints excluded: chain DP residue 7 TYR Chi-restraints excluded: chain DQ residue 2 LYS Chi-restraints excluded: chain DQ residue 4 LYS Chi-restraints excluded: chain DQ residue 5 LYS Chi-restraints excluded: chain DR residue 2 GLU Chi-restraints excluded: chain DR residue 3 TYR Chi-restraints excluded: chain DR residue 4 GLU Chi-restraints excluded: chain DR residue 7 TYR Chi-restraints excluded: chain DS residue 2 LYS Chi-restraints excluded: chain DT residue 3 TYR Chi-restraints excluded: chain DT residue 5 TYR Chi-restraints excluded: chain DU residue 2 LYS Chi-restraints excluded: chain DU residue 5 LYS Chi-restraints excluded: chain DV residue 4 GLU Chi-restraints excluded: chain DV residue 7 TYR Chi-restraints excluded: chain DW residue 2 LYS Chi-restraints excluded: chain DW residue 4 LYS Chi-restraints excluded: chain DX residue 3 TYR Chi-restraints excluded: chain DX residue 4 GLU Chi-restraints excluded: chain DX residue 7 TYR Chi-restraints excluded: chain DZ residue 2 GLU Chi-restraints excluded: chain D1 residue 2 GLU Chi-restraints excluded: chain D1 residue 3 TYR Chi-restraints excluded: chain D1 residue 7 TYR Chi-restraints excluded: chain D3 residue 4 GLU Chi-restraints excluded: chain D3 residue 5 TYR Chi-restraints excluded: chain D4 residue 2 LYS Chi-restraints excluded: chain D4 residue 5 LYS Chi-restraints excluded: chain D5 residue 3 TYR Chi-restraints excluded: chain D5 residue 7 TYR Chi-restraints excluded: chain D6 residue 2 LYS Chi-restraints excluded: chain D6 residue 5 LYS Chi-restraints excluded: chain D7 residue 3 TYR Chi-restraints excluded: chain D7 residue 4 GLU Chi-restraints excluded: chain D7 residue 7 TYR Chi-restraints excluded: chain D8 residue 2 LYS Chi-restraints excluded: chain D9 residue 7 TYR Chi-restraints excluded: chain EA residue 2 LYS Chi-restraints excluded: chain EA residue 4 LYS Chi-restraints excluded: chain EA residue 5 LYS Chi-restraints excluded: chain EB residue 3 TYR Chi-restraints excluded: chain EB residue 4 GLU Chi-restraints excluded: chain EC residue 6 LYS Chi-restraints excluded: chain ED residue 2 GLU Chi-restraints excluded: chain ED residue 4 GLU Chi-restraints excluded: chain ED residue 7 TYR Chi-restraints excluded: chain EE residue 2 LYS Chi-restraints excluded: chain EF residue 4 GLU Chi-restraints excluded: chain EF residue 7 TYR Chi-restraints excluded: chain EG residue 2 LYS Chi-restraints excluded: chain EG residue 4 LYS Chi-restraints excluded: chain EH residue 2 GLU Chi-restraints excluded: chain EH residue 3 TYR Chi-restraints excluded: chain EH residue 4 GLU Chi-restraints excluded: chain EH residue 7 TYR Chi-restraints excluded: chain EI residue 2 LYS Chi-restraints excluded: chain EJ residue 3 TYR Chi-restraints excluded: chain EJ residue 4 GLU Chi-restraints excluded: chain EJ residue 7 TYR Chi-restraints excluded: chain EK residue 2 LYS Chi-restraints excluded: chain EK residue 4 LYS Chi-restraints excluded: chain EK residue 5 LYS Chi-restraints excluded: chain EL residue 2 GLU Chi-restraints excluded: chain EL residue 3 TYR Chi-restraints excluded: chain EL residue 4 GLU Chi-restraints excluded: chain EL residue 7 TYR Chi-restraints excluded: chain EM residue 5 LYS Chi-restraints excluded: chain EN residue 2 GLU Chi-restraints excluded: chain EN residue 4 GLU Chi-restraints excluded: chain EN residue 7 TYR Chi-restraints excluded: chain EO residue 2 LYS Chi-restraints excluded: chain EP residue 4 GLU Chi-restraints excluded: chain EQ residue 2 LYS Chi-restraints excluded: chain ER residue 2 GLU Chi-restraints excluded: chain ER residue 4 GLU Chi-restraints excluded: chain ER residue 7 TYR Chi-restraints excluded: chain ES residue 2 LYS Chi-restraints excluded: chain ET residue 2 GLU Chi-restraints excluded: chain ET residue 4 GLU Chi-restraints excluded: chain EU residue 2 LYS Chi-restraints excluded: chain EU residue 4 LYS Chi-restraints excluded: chain EV residue 3 TYR Chi-restraints excluded: chain EV residue 4 GLU Chi-restraints excluded: chain EV residue 7 TYR Chi-restraints excluded: chain EW residue 2 LYS Chi-restraints excluded: chain EW residue 5 LYS Chi-restraints excluded: chain EX residue 3 TYR Chi-restraints excluded: chain EX residue 4 GLU Chi-restraints excluded: chain EX residue 7 TYR Chi-restraints excluded: chain EY residue 2 LYS Chi-restraints excluded: chain EY residue 5 LYS Chi-restraints excluded: chain EZ residue 2 GLU Chi-restraints excluded: chain EZ residue 4 GLU Chi-restraints excluded: chain E0 residue 2 LYS Chi-restraints excluded: chain E1 residue 3 TYR Chi-restraints excluded: chain E1 residue 4 GLU Chi-restraints excluded: chain E2 residue 2 LYS Chi-restraints excluded: chain E2 residue 4 LYS Chi-restraints excluded: chain E3 residue 3 TYR Chi-restraints excluded: chain E3 residue 4 GLU Chi-restraints excluded: chain E3 residue 5 TYR Chi-restraints excluded: chain E4 residue 5 LYS Chi-restraints excluded: chain E5 residue 4 GLU Chi-restraints excluded: chain E6 residue 2 LYS Chi-restraints excluded: chain E6 residue 3 LYS Chi-restraints excluded: chain E6 residue 4 LYS Chi-restraints excluded: chain E6 residue 6 LYS Chi-restraints excluded: chain E7 residue 2 GLU Chi-restraints excluded: chain E7 residue 3 TYR Chi-restraints excluded: chain E7 residue 4 GLU Chi-restraints excluded: chain E7 residue 5 TYR Chi-restraints excluded: chain E7 residue 7 TYR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 2.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3255 r_free = 0.3255 target = 0.038128 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.3096 r_free = 0.3096 target = 0.034741 restraints weight = 157063.256| |-----------------------------------------------------------------------------| r_work (start): 0.3085 rms_B_bonded: 3.00 r_work: 0.2972 rms_B_bonded: 3.19 restraints_weight: 0.5000 r_work (final): 0.2972 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8865 moved from start: 1.1905 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.090 0.326 22320 Z= 4.081 Angle : 3.827 27.905 29520 Z= 1.731 Chirality : 0.246 0.675 1440 Planarity : 0.015 0.045 2280 Dihedral : 31.661 89.957 2640 Min Nonbonded Distance : 1.909 Molprobity Statistics. All-atom Clashscore : 107.19 Ramachandran Plot: Outliers : 0.21 % Allowed : 46.25 % Favored : 53.54 % Rotamer: Outliers : 33.12 % Allowed : 33.68 % Favored : 33.19 % Cbeta Deviations : 17.43 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 5.33 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -7.47 (0.13), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -5.69 (0.10), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.096 0.012 TYRCZ 3 Details of bonding type rmsd covalent geometry : bond 0.09005 (22080) covalent geometry : angle 3.82713 (29520) Misc. bond : bond 0.00792 ( 240) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1020 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 477 poor density : 543 time to evaluate : 2.461 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 3 TYR cc_start: 0.9466 (OUTLIER) cc_final: 0.8982 (t80) REVERT: C 4 GLU cc_start: 0.9073 (OUTLIER) cc_final: 0.7549 (tm-30) REVERT: C 6 GLU cc_start: 0.8955 (OUTLIER) cc_final: 0.8643 (tp30) REVERT: A 5 LYS cc_start: 0.5940 (OUTLIER) cc_final: 0.4514 (mmmt) REVERT: A 6 LYS cc_start: 0.9449 (OUTLIER) cc_final: 0.8972 (tptm) REVERT: D 4 GLU cc_start: 0.9286 (OUTLIER) cc_final: 0.8966 (tm-30) REVERT: E 5 LYS cc_start: 0.9132 (OUTLIER) cc_final: 0.8598 (mtmm) REVERT: G 2 LYS cc_start: 0.9785 (OUTLIER) cc_final: 0.8904 (ptmm) REVERT: G 5 LYS cc_start: 0.9383 (OUTLIER) cc_final: 0.8832 (mtmm) REVERT: H 2 GLU cc_start: 0.9250 (OUTLIER) cc_final: 0.8120 (pm20) REVERT: H 4 GLU cc_start: 0.9076 (OUTLIER) cc_final: 0.8176 (tm-30) REVERT: H 5 TYR cc_start: 0.9214 (m-10) cc_final: 0.8750 (m-10) REVERT: J 2 GLU cc_start: 0.9172 (pm20) cc_final: 0.8745 (pm20) REVERT: K 5 LYS cc_start: 0.9010 (OUTLIER) cc_final: 0.8480 (mtmm) REVERT: L 2 GLU cc_start: 0.9223 (OUTLIER) cc_final: 0.8482 (pm20) REVERT: M 7 LYS cc_start: 0.9501 (OUTLIER) cc_final: 0.9079 (tppp) REVERT: N 2 GLU cc_start: 0.9130 (OUTLIER) cc_final: 0.8372 (pm20) REVERT: N 6 GLU cc_start: 0.9238 (tm-30) cc_final: 0.8664 (tm-30) REVERT: O 5 LYS cc_start: 0.8819 (OUTLIER) cc_final: 0.8402 (mtmm) REVERT: P 4 GLU cc_start: 0.9382 (OUTLIER) cc_final: 0.7941 (tm-30) REVERT: P 6 GLU cc_start: 0.9241 (tm-30) cc_final: 0.8829 (tm-30) REVERT: Q 2 LYS cc_start: 0.9753 (OUTLIER) cc_final: 0.9127 (ptmm) REVERT: R 4 GLU cc_start: 0.9226 (OUTLIER) cc_final: 0.7871 (tm-30) REVERT: S 5 LYS cc_start: 0.9056 (OUTLIER) cc_final: 0.8669 (mtmm) REVERT: T 2 GLU cc_start: 0.9259 (pm20) cc_final: 0.8971 (pm20) REVERT: T 4 GLU cc_start: 0.9353 (OUTLIER) cc_final: 0.7935 (tm-30) REVERT: U 5 LYS cc_start: 0.8751 (OUTLIER) cc_final: 0.8078 (mtmm) REVERT: V 2 GLU cc_start: 0.9254 (pm20) cc_final: 0.8947 (pm20) REVERT: X 3 TYR cc_start: 0.9462 (OUTLIER) cc_final: 0.8979 (t80) REVERT: X 4 GLU cc_start: 0.9303 (OUTLIER) cc_final: 0.8441 (tm-30) REVERT: X 6 GLU cc_start: 0.9102 (tm-30) cc_final: 0.8681 (tm-30) REVERT: Y 2 LYS cc_start: 0.9651 (OUTLIER) cc_final: 0.9170 (ptmm) REVERT: Z 2 GLU cc_start: 0.9188 (OUTLIER) cc_final: 0.8621 (pm20) REVERT: Z 7 TYR cc_start: 0.9525 (OUTLIER) cc_final: 0.9132 (t80) REVERT: 1 2 GLU cc_start: 0.9249 (pm20) cc_final: 0.9020 (pm20) REVERT: 1 4 GLU cc_start: 0.9187 (OUTLIER) cc_final: 0.8178 (tm-30) REVERT: 1 6 GLU cc_start: 0.9237 (tm-30) cc_final: 0.8957 (tm-30) REVERT: 3 2 GLU cc_start: 0.9266 (OUTLIER) cc_final: 0.8869 (pm20) REVERT: 3 4 GLU cc_start: 0.9294 (OUTLIER) cc_final: 0.8123 (tm-30) REVERT: 7 4 GLU cc_start: 0.9354 (OUTLIER) cc_final: 0.8178 (tm-30) REVERT: 8 5 LYS cc_start: 0.8776 (OUTLIER) cc_final: 0.8283 (mtmm) REVERT: 9 4 GLU cc_start: 0.9200 (OUTLIER) cc_final: 0.7935 (tm-30) REVERT: a 5 LYS cc_start: 0.9058 (OUTLIER) cc_final: 0.8504 (mtmm) REVERT: b 4 GLU cc_start: 0.9261 (OUTLIER) cc_final: 0.8068 (tm-30) REVERT: b 7 TYR cc_start: 0.9640 (OUTLIER) cc_final: 0.9394 (t80) REVERT: c 6 LYS cc_start: 0.9275 (tptm) cc_final: 0.8967 (tptp) REVERT: d 6 GLU cc_start: 0.9158 (tm-30) cc_final: 0.8621 (tm-30) REVERT: e 5 LYS cc_start: 0.8851 (OUTLIER) cc_final: 0.7992 (mtmm) REVERT: f 2 GLU cc_start: 0.9197 (pm20) cc_final: 0.8680 (pm20) REVERT: h 4 GLU cc_start: 0.9343 (OUTLIER) cc_final: 0.8129 (tm-30) REVERT: h 5 TYR cc_start: 0.9156 (m-10) cc_final: 0.8808 (m-10) REVERT: j 2 GLU cc_start: 0.9179 (pm20) cc_final: 0.8827 (pm20) REVERT: j 4 GLU cc_start: 0.9398 (OUTLIER) cc_final: 0.9003 (tm-30) REVERT: k 5 LYS cc_start: 0.8800 (OUTLIER) cc_final: 0.8466 (mmmm) REVERT: l 4 GLU cc_start: 0.9279 (OUTLIER) cc_final: 0.7924 (tm-30) REVERT: o 5 LYS cc_start: 0.8680 (OUTLIER) cc_final: 0.8449 (mtmm) REVERT: p 4 GLU cc_start: 0.9285 (OUTLIER) cc_final: 0.8207 (tm-30) REVERT: p 7 TYR cc_start: 0.9553 (OUTLIER) cc_final: 0.8248 (t80) REVERT: q 2 LYS cc_start: 0.9656 (OUTLIER) cc_final: 0.9358 (ptmm) REVERT: q 6 LYS cc_start: 0.9025 (OUTLIER) cc_final: 0.8755 (tptp) REVERT: r 2 GLU cc_start: 0.9124 (pm20) cc_final: 0.8630 (pm20) REVERT: s 7 LYS cc_start: 0.9113 (OUTLIER) cc_final: 0.8764 (tppt) REVERT: t 4 GLU cc_start: 0.9315 (OUTLIER) cc_final: 0.8166 (tm-30) REVERT: t 7 TYR cc_start: 0.9551 (OUTLIER) cc_final: 0.9176 (t80) REVERT: u 6 LYS cc_start: 0.9067 (OUTLIER) cc_final: 0.8776 (tptp) REVERT: v 4 GLU cc_start: 0.9281 (OUTLIER) cc_final: 0.8169 (tm-30) REVERT: w 5 LYS cc_start: 0.8962 (OUTLIER) cc_final: 0.8455 (mtmm) REVERT: x 4 GLU cc_start: 0.9074 (OUTLIER) cc_final: 0.7933 (tm-30) REVERT: y 2 LYS cc_start: 0.9582 (OUTLIER) cc_final: 0.9147 (ptmm) REVERT: y 5 LYS cc_start: 0.9064 (OUTLIER) cc_final: 0.8649 (mtmm) REVERT: z 2 GLU cc_start: 0.9184 (OUTLIER) cc_final: 0.8783 (pm20) REVERT: z 4 GLU cc_start: 0.9265 (OUTLIER) cc_final: 0.7987 (tm-30) REVERT: z 6 GLU cc_start: 0.9164 (tm-30) cc_final: 0.8910 (tm-30) REVERT: AA 2 LYS cc_start: 0.9645 (OUTLIER) cc_final: 0.9115 (ptmm) REVERT: AA 5 LYS cc_start: 0.8995 (OUTLIER) cc_final: 0.8562 (mtmm) REVERT: AB 2 GLU cc_start: 0.9147 (OUTLIER) cc_final: 0.8806 (pm20) REVERT: AB 4 GLU cc_start: 0.9177 (OUTLIER) cc_final: 0.8940 (tm-30) REVERT: AC 5 LYS cc_start: 0.8956 (OUTLIER) cc_final: 0.8391 (mtmm) REVERT: AD 2 GLU cc_start: 0.9153 (pm20) cc_final: 0.8344 (pm20) REVERT: AD 3 TYR cc_start: 0.9454 (OUTLIER) cc_final: 0.8823 (t80) REVERT: AD 4 GLU cc_start: 0.9383 (OUTLIER) cc_final: 0.8362 (tm-30) REVERT: AD 6 GLU cc_start: 0.9151 (tm-30) cc_final: 0.8876 (tm-30) REVERT: AE 2 LYS cc_start: 0.9656 (OUTLIER) cc_final: 0.8662 (ptmm) REVERT: AF 2 GLU cc_start: 0.9148 (OUTLIER) cc_final: 0.8558 (pm20) REVERT: AG 5 LYS cc_start: 0.9032 (OUTLIER) cc_final: 0.8242 (mtmm) REVERT: AH 4 GLU cc_start: 0.9360 (OUTLIER) cc_final: 0.8290 (tm-30) REVERT: AI 6 LYS cc_start: 0.9238 (OUTLIER) cc_final: 0.8865 (tttp) REVERT: AJ 2 GLU cc_start: 0.9162 (pm20) cc_final: 0.8685 (pm20) REVERT: AJ 4 GLU cc_start: 0.9264 (OUTLIER) cc_final: 0.8763 (tm-30) REVERT: AJ 5 TYR cc_start: 0.9191 (m-10) cc_final: 0.8840 (m-10) REVERT: AK 2 LYS cc_start: 0.9711 (OUTLIER) cc_final: 0.9093 (ptmm) REVERT: AL 2 GLU cc_start: 0.9113 (pm20) cc_final: 0.8875 (pm20) REVERT: AL 4 GLU cc_start: 0.9327 (OUTLIER) cc_final: 0.8039 (tm-30) REVERT: AM 5 LYS cc_start: 0.8668 (OUTLIER) cc_final: 0.8271 (mtmm) REVERT: AN 2 GLU cc_start: 0.9187 (pm20) cc_final: 0.8880 (pm20) REVERT: AO 5 LYS cc_start: 0.8973 (OUTLIER) cc_final: 0.8436 (mtmm) REVERT: AO 6 LYS cc_start: 0.9176 (OUTLIER) cc_final: 0.8864 (tptp) REVERT: AP 2 GLU cc_start: 0.9164 (OUTLIER) cc_final: 0.8804 (pm20) REVERT: AR 2 GLU cc_start: 0.9193 (pm20) cc_final: 0.8694 (pm20) REVERT: AR 4 GLU cc_start: 0.9314 (OUTLIER) cc_final: 0.8183 (tm-30) REVERT: AS 5 LYS cc_start: 0.8971 (OUTLIER) cc_final: 0.8456 (mtmm) REVERT: AT 2 GLU cc_start: 0.9276 (pm20) cc_final: 0.8493 (pm20) REVERT: AT 4 GLU cc_start: 0.9320 (OUTLIER) cc_final: 0.8855 (tm-30) REVERT: AT 7 TYR cc_start: 0.9341 (OUTLIER) cc_final: 0.8332 (t80) REVERT: AU 2 LYS cc_start: 0.9720 (OUTLIER) cc_final: 0.9340 (ptmm) REVERT: AU 5 LYS cc_start: 0.9162 (OUTLIER) cc_final: 0.8602 (mtmm) REVERT: AU 6 LYS cc_start: 0.9154 (OUTLIER) cc_final: 0.8879 (tptp) REVERT: AX 4 GLU cc_start: 0.9305 (OUTLIER) cc_final: 0.8712 (tm-30) REVERT: AX 6 GLU cc_start: 0.9039 (tm-30) cc_final: 0.8598 (tm-30) REVERT: AY 2 LYS cc_start: 0.9751 (OUTLIER) cc_final: 0.9514 (ptmm) REVERT: AY 5 LYS cc_start: 0.8847 (OUTLIER) cc_final: 0.8501 (mtmm) REVERT: AZ 4 GLU cc_start: 0.9396 (OUTLIER) cc_final: 0.8191 (tm-30) REVERT: A0 5 LYS cc_start: 0.8995 (OUTLIER) cc_final: 0.8483 (mtmm) REVERT: A1 2 GLU cc_start: 0.9148 (pm20) cc_final: 0.8735 (pm20) REVERT: A1 7 TYR cc_start: 0.9487 (OUTLIER) cc_final: 0.8491 (t80) REVERT: A2 5 LYS cc_start: 0.8930 (OUTLIER) cc_final: 0.8509 (mtmm) REVERT: A2 7 LYS cc_start: 0.9431 (OUTLIER) cc_final: 0.9147 (tppp) REVERT: A3 3 TYR cc_start: 0.9396 (OUTLIER) cc_final: 0.8770 (t80) REVERT: A3 4 GLU cc_start: 0.9442 (OUTLIER) cc_final: 0.8168 (tm-30) REVERT: A3 5 TYR cc_start: 0.9156 (m-80) cc_final: 0.8637 (m-10) REVERT: A4 6 LYS cc_start: 0.9146 (OUTLIER) cc_final: 0.8796 (tptp) REVERT: A6 5 LYS cc_start: 0.8873 (OUTLIER) cc_final: 0.8450 (mtmm) REVERT: A7 4 GLU cc_start: 0.9390 (OUTLIER) cc_final: 0.8293 (tm-30) REVERT: A9 2 GLU cc_start: 0.9134 (pm20) cc_final: 0.8729 (pm20) REVERT: A9 4 GLU cc_start: 0.9224 (OUTLIER) cc_final: 0.8744 (tm-30) REVERT: A9 5 TYR cc_start: 0.9217 (OUTLIER) cc_final: 0.8830 (m-80) REVERT: BA 2 LYS cc_start: 0.9711 (OUTLIER) cc_final: 0.9361 (ptmm) REVERT: BA 5 LYS cc_start: 0.8894 (OUTLIER) cc_final: 0.8235 (mtmm) REVERT: BB 2 GLU cc_start: 0.9205 (OUTLIER) cc_final: 0.8624 (pm20) REVERT: BB 4 GLU cc_start: 0.9273 (OUTLIER) cc_final: 0.8238 (tm-30) REVERT: BC 5 LYS cc_start: 0.8860 (OUTLIER) cc_final: 0.8219 (mtmm) REVERT: BD 2 GLU cc_start: 0.9307 (pm20) cc_final: 0.9056 (pm20) REVERT: BD 4 GLU cc_start: 0.9308 (OUTLIER) cc_final: 0.8145 (tm-30) REVERT: BE 2 LYS cc_start: 0.9652 (OUTLIER) cc_final: 0.9132 (ptmm) REVERT: BE 5 LYS cc_start: 0.9327 (OUTLIER) cc_final: 0.9053 (mtmm) REVERT: BF 4 GLU cc_start: 0.9477 (OUTLIER) cc_final: 0.8261 (tm-30) REVERT: BF 5 TYR cc_start: 0.9235 (m-10) cc_final: 0.8888 (m-10) REVERT: BG 5 LYS cc_start: 0.9097 (OUTLIER) cc_final: 0.8567 (mtmm) REVERT: BH 2 GLU cc_start: 0.9202 (pm20) cc_final: 0.8732 (pm20) REVERT: BI 6 LYS cc_start: 0.9336 (OUTLIER) cc_final: 0.9130 (tttp) REVERT: BJ 2 GLU cc_start: 0.9248 (pm20) cc_final: 0.8684 (pm20) REVERT: BJ 5 TYR cc_start: 0.9274 (m-10) cc_final: 0.9023 (m-10) REVERT: BK 2 LYS cc_start: 0.9694 (OUTLIER) cc_final: 0.9440 (ptmm) REVERT: BK 5 LYS cc_start: 0.8927 (OUTLIER) cc_final: 0.8654 (mtmm) REVERT: BN 4 GLU cc_start: 0.9454 (OUTLIER) cc_final: 0.8785 (tt0) REVERT: BP 4 GLU cc_start: 0.9335 (OUTLIER) cc_final: 0.7563 (tm-30) REVERT: BP 6 GLU cc_start: 0.9161 (tm-30) cc_final: 0.8648 (tm-30) REVERT: BP 7 TYR cc_start: 0.9379 (OUTLIER) cc_final: 0.8978 (t80) REVERT: BQ 2 LYS cc_start: 0.9602 (OUTLIER) cc_final: 0.9155 (ptmm) REVERT: BQ 5 LYS cc_start: 0.8913 (OUTLIER) cc_final: 0.8501 (mtmm) REVERT: BR 5 TYR cc_start: 0.9035 (m-10) cc_final: 0.8702 (m-10) REVERT: BS 2 LYS cc_start: 0.9667 (OUTLIER) cc_final: 0.9321 (ptmm) REVERT: BT 2 GLU cc_start: 0.9372 (OUTLIER) cc_final: 0.8720 (pm20) REVERT: BT 4 GLU cc_start: 0.9399 (OUTLIER) cc_final: 0.7888 (tm-30) REVERT: BT 5 TYR cc_start: 0.9189 (m-10) cc_final: 0.8889 (m-10) REVERT: BU 6 LYS cc_start: 0.5981 (OUTLIER) cc_final: 0.4893 (tppt) REVERT: BV 7 TYR cc_start: 0.9413 (OUTLIER) cc_final: 0.7426 (p90) REVERT: BW 7 LYS cc_start: 0.8786 (OUTLIER) cc_final: 0.7017 (pttm) REVERT: BX 4 GLU cc_start: 0.9347 (OUTLIER) cc_final: 0.8865 (tm-30) REVERT: BY 4 LYS cc_start: 0.9715 (tttm) cc_final: 0.9284 (ttpp) REVERT: BY 5 LYS cc_start: 0.9135 (OUTLIER) cc_final: 0.8897 (mtmm) REVERT: BZ 2 GLU cc_start: 0.8935 (OUTLIER) cc_final: 0.8504 (pm20) REVERT: B0 2 LYS cc_start: 0.9655 (OUTLIER) cc_final: 0.9124 (ptpp) REVERT: B0 4 LYS cc_start: 0.9702 (OUTLIER) cc_final: 0.9193 (ptmm) REVERT: B1 2 GLU cc_start: 0.9209 (OUTLIER) cc_final: 0.8818 (pm20) REVERT: B1 4 GLU cc_start: 0.9030 (OUTLIER) cc_final: 0.8095 (tm-30) REVERT: B2 2 LYS cc_start: 0.9507 (OUTLIER) cc_final: 0.9080 (mtmm) REVERT: B2 4 LYS cc_start: 0.9463 (tttm) cc_final: 0.9085 (ttpp) REVERT: B3 2 GLU cc_start: 0.9113 (pm20) cc_final: 0.8733 (pm20) REVERT: B3 5 TYR cc_start: 0.9271 (OUTLIER) cc_final: 0.8736 (t80) REVERT: B4 2 LYS cc_start: 0.9550 (OUTLIER) cc_final: 0.8973 (mtmm) REVERT: B4 4 LYS cc_start: 0.9608 (ttmm) cc_final: 0.9325 (ttmt) REVERT: B5 2 GLU cc_start: 0.9174 (OUTLIER) cc_final: 0.8605 (pm20) REVERT: B5 4 GLU cc_start: 0.8977 (OUTLIER) cc_final: 0.7831 (tm-30) REVERT: B6 2 LYS cc_start: 0.9424 (OUTLIER) cc_final: 0.8957 (mtmm) REVERT: B6 3 LYS cc_start: 0.9505 (OUTLIER) cc_final: 0.9109 (ttmm) REVERT: B6 4 LYS cc_start: 0.9610 (tttm) cc_final: 0.8686 (tmmt) REVERT: B7 2 GLU cc_start: 0.9190 (OUTLIER) cc_final: 0.8208 (pm20) REVERT: B8 4 LYS cc_start: 0.9684 (ttmm) cc_final: 0.9003 (ttpp) REVERT: B9 2 GLU cc_start: 0.9293 (OUTLIER) cc_final: 0.8611 (pm20) REVERT: B9 4 GLU cc_start: 0.9142 (OUTLIER) cc_final: 0.8226 (tm-30) REVERT: CA 2 LYS cc_start: 0.9630 (OUTLIER) cc_final: 0.9143 (mtmm) REVERT: CB 2 GLU cc_start: 0.9261 (OUTLIER) cc_final: 0.8306 (pm20) REVERT: CB 3 TYR cc_start: 0.9441 (OUTLIER) cc_final: 0.9182 (t80) REVERT: CB 5 TYR cc_start: 0.9295 (OUTLIER) cc_final: 0.8228 (t80) REVERT: CB 7 TYR cc_start: 0.9326 (OUTLIER) cc_final: 0.8107 (m-80) REVERT: CC 2 LYS cc_start: 0.9476 (OUTLIER) cc_final: 0.8990 (mtmm) REVERT: CC 4 LYS cc_start: 0.9606 (tttm) cc_final: 0.9133 (ttpp) REVERT: CD 4 GLU cc_start: 0.9367 (OUTLIER) cc_final: 0.8157 (tm-30) REVERT: CE 2 LYS cc_start: 0.9481 (OUTLIER) cc_final: 0.9174 (mtmm) REVERT: CE 4 LYS cc_start: 0.9673 (tttm) cc_final: 0.9029 (tmmt) REVERT: CF 2 GLU cc_start: 0.9245 (OUTLIER) cc_final: 0.8687 (pm20) REVERT: CG 2 LYS cc_start: 0.9273 (OUTLIER) cc_final: 0.8908 (ptpp) REVERT: CG 4 LYS cc_start: 0.9552 (tttm) cc_final: 0.9085 (tptm) REVERT: CJ 2 GLU cc_start: 0.9147 (OUTLIER) cc_final: 0.8529 (pm20) REVERT: CJ 7 TYR cc_start: 0.9532 (OUTLIER) cc_final: 0.8156 (m-80) REVERT: CL 2 GLU cc_start: 0.9235 (pm20) cc_final: 0.8624 (pm20) REVERT: CL 4 GLU cc_start: 0.9235 (OUTLIER) cc_final: 0.8924 (tm-30) REVERT: CM 2 LYS cc_start: 0.9430 (OUTLIER) cc_final: 0.9137 (ptpp) REVERT: CM 5 LYS cc_start: 0.9295 (mtmm) cc_final: 0.9040 (mtmm) REVERT: CN 2 GLU cc_start: 0.9202 (OUTLIER) cc_final: 0.8971 (pm20) REVERT: CN 4 GLU cc_start: 0.9254 (OUTLIER) cc_final: 0.8123 (tm-30) REVERT: CN 5 TYR cc_start: 0.9267 (m-80) cc_final: 0.9005 (m-80) REVERT: CO 2 LYS cc_start: 0.9581 (OUTLIER) cc_final: 0.8979 (ptpp) REVERT: CO 3 LYS cc_start: 0.9275 (OUTLIER) cc_final: 0.8139 (ttmm) REVERT: CP 2 GLU cc_start: 0.9336 (OUTLIER) cc_final: 0.8472 (pm20) REVERT: CQ 2 LYS cc_start: 0.9547 (OUTLIER) cc_final: 0.8821 (mtmm) REVERT: CQ 4 LYS cc_start: 0.9578 (tttm) cc_final: 0.8610 (tmmt) REVERT: CR 4 GLU cc_start: 0.9291 (OUTLIER) cc_final: 0.8122 (tm-30) REVERT: CS 2 LYS cc_start: 0.9422 (OUTLIER) cc_final: 0.8905 (mtmm) REVERT: CS 5 LYS cc_start: 0.9574 (mmmm) cc_final: 0.9299 (tppt) REVERT: CT 4 GLU cc_start: 0.9340 (OUTLIER) cc_final: 0.7890 (tm-30) REVERT: CV 3 TYR cc_start: 0.9277 (OUTLIER) cc_final: 0.8548 (t80) REVERT: CV 4 GLU cc_start: 0.9313 (OUTLIER) cc_final: 0.8218 (tm-30) REVERT: CV 5 TYR cc_start: 0.9159 (OUTLIER) cc_final: 0.8781 (m-10) REVERT: CW 2 LYS cc_start: 0.9504 (OUTLIER) cc_final: 0.9066 (ptpp) REVERT: CW 4 LYS cc_start: 0.9675 (ttmm) cc_final: 0.9001 (ttpp) REVERT: CX 2 GLU cc_start: 0.9181 (OUTLIER) cc_final: 0.8517 (pm20) REVERT: CX 4 GLU cc_start: 0.9227 (OUTLIER) cc_final: 0.8043 (tm-30) REVERT: CY 2 LYS cc_start: 0.9546 (mtpp) cc_final: 0.9052 (mtmm) REVERT: CY 5 LYS cc_start: 0.9553 (mmmm) cc_final: 0.9250 (mmmm) REVERT: CZ 2 GLU cc_start: 0.9203 (OUTLIER) cc_final: 0.8408 (pm20) REVERT: C0 2 LYS cc_start: 0.9539 (OUTLIER) cc_final: 0.9094 (ptpp) REVERT: C0 4 LYS cc_start: 0.9643 (tttm) cc_final: 0.8701 (tmmt) REVERT: C0 5 LYS cc_start: 0.9474 (OUTLIER) cc_final: 0.9219 (tppp) REVERT: C1 4 GLU cc_start: 0.9163 (OUTLIER) cc_final: 0.7520 (tm-30) REVERT: C1 7 TYR cc_start: 0.9495 (OUTLIER) cc_final: 0.8543 (m-80) REVERT: C2 2 LYS cc_start: 0.9432 (OUTLIER) cc_final: 0.9088 (mtmm) REVERT: C3 4 GLU cc_start: 0.9328 (OUTLIER) cc_final: 0.8143 (tm-30) REVERT: C4 5 LYS cc_start: 0.9498 (OUTLIER) cc_final: 0.9015 (tppt) REVERT: C5 4 GLU cc_start: 0.9326 (OUTLIER) cc_final: 0.8136 (tm-30) REVERT: C6 2 LYS cc_start: 0.9511 (OUTLIER) cc_final: 0.9089 (mtmm) REVERT: C6 4 LYS cc_start: 0.9366 (OUTLIER) cc_final: 0.8663 (ttpp) REVERT: C7 4 GLU cc_start: 0.9293 (OUTLIER) cc_final: 0.8068 (tm-30) REVERT: C8 3 LYS cc_start: 0.9246 (OUTLIER) cc_final: 0.8111 (ttmm) REVERT: C9 2 GLU cc_start: 0.9362 (OUTLIER) cc_final: 0.8019 (pm20) REVERT: C9 4 GLU cc_start: 0.9296 (OUTLIER) cc_final: 0.8541 (tm-30) REVERT: DA 2 LYS cc_start: 0.9589 (OUTLIER) cc_final: 0.8967 (mtmm) REVERT: DA 4 LYS cc_start: 0.9573 (ttmm) cc_final: 0.8998 (ttpp) REVERT: DB 2 GLU cc_start: 0.9154 (pm20) cc_final: 0.8913 (pm20) REVERT: DC 2 LYS cc_start: 0.9400 (mtpp) cc_final: 0.9114 (mtmm) REVERT: DC 4 LYS cc_start: 0.9675 (tttm) cc_final: 0.9128 (tptm) REVERT: DD 4 GLU cc_start: 0.9360 (OUTLIER) cc_final: 0.8161 (tm-30) REVERT: DE 2 LYS cc_start: 0.9514 (OUTLIER) cc_final: 0.9033 (ptpp) REVERT: DF 2 GLU cc_start: 0.9232 (pm20) cc_final: 0.8769 (pm20) REVERT: DG 2 LYS cc_start: 0.9583 (OUTLIER) cc_final: 0.8870 (mtmm) REVERT: DG 4 LYS cc_start: 0.9601 (ttmm) cc_final: 0.8897 (ttpp) REVERT: DG 5 LYS cc_start: 0.9503 (mmmm) cc_final: 0.9198 (mmmm) REVERT: DH 2 GLU cc_start: 0.9217 (OUTLIER) cc_final: 0.8612 (pm20) REVERT: DH 4 GLU cc_start: 0.9251 (OUTLIER) cc_final: 0.8032 (tm-30) REVERT: DI 2 LYS cc_start: 0.9497 (OUTLIER) cc_final: 0.9178 (mtmm) REVERT: DI 5 LYS cc_start: 0.9303 (mmmm) cc_final: 0.9083 (mmmm) REVERT: DJ 2 GLU cc_start: 0.9326 (OUTLIER) cc_final: 0.8322 (pm20) REVERT: DJ 4 GLU cc_start: 0.9237 (OUTLIER) cc_final: 0.8514 (tm-30) REVERT: DJ 7 TYR cc_start: 0.9557 (OUTLIER) cc_final: 0.8609 (m-80) REVERT: DK 4 LYS cc_start: 0.9594 (tttm) cc_final: 0.9277 (tptm) REVERT: DL 2 GLU cc_start: 0.9294 (pm20) cc_final: 0.8979 (pm20) REVERT: DL 3 TYR cc_start: 0.9466 (OUTLIER) cc_final: 0.8898 (t80) REVERT: DL 4 GLU cc_start: 0.9303 (OUTLIER) cc_final: 0.7963 (tm-30) REVERT: DM 2 LYS cc_start: 0.9480 (OUTLIER) cc_final: 0.9091 (ptpp) REVERT: DM 4 LYS cc_start: 0.9563 (tttm) cc_final: 0.8892 (tptt) REVERT: DN 2 GLU cc_start: 0.9166 (OUTLIER) cc_final: 0.8931 (pm20) REVERT: DQ 2 LYS cc_start: 0.9530 (OUTLIER) cc_final: 0.9162 (ptpp) REVERT: DQ 4 LYS cc_start: 0.9490 (OUTLIER) cc_final: 0.8820 (ttpp) REVERT: DR 2 GLU cc_start: 0.9201 (OUTLIER) cc_final: 0.8550 (pm20) REVERT: DR 4 GLU cc_start: 0.9282 (OUTLIER) cc_final: 0.7595 (tm-30) REVERT: DR 5 TYR cc_start: 0.9056 (m-10) cc_final: 0.8823 (m-80) REVERT: DR 6 GLU cc_start: 0.9293 (tm-30) cc_final: 0.8720 (tm-30) REVERT: DR 7 TYR cc_start: 0.9529 (OUTLIER) cc_final: 0.8329 (m-80) REVERT: DS 2 LYS cc_start: 0.9486 (OUTLIER) cc_final: 0.9068 (mtmm) REVERT: DS 4 LYS cc_start: 0.9547 (ttmm) cc_final: 0.9207 (ttmm) REVERT: DS 5 LYS cc_start: 0.8625 (mtmm) cc_final: 0.8358 (mtmm) REVERT: DU 2 LYS cc_start: 0.9529 (OUTLIER) cc_final: 0.9132 (ptpp) REVERT: DU 4 LYS cc_start: 0.9394 (ttmm) cc_final: 0.8714 (ttpp) REVERT: DV 2 GLU cc_start: 0.9212 (pm20) cc_final: 0.8785 (pm20) REVERT: DV 4 GLU cc_start: 0.9227 (OUTLIER) cc_final: 0.8775 (tm-30) REVERT: DV 5 TYR cc_start: 0.9107 (m-10) cc_final: 0.8774 (m-80) REVERT: DW 2 LYS cc_start: 0.9452 (OUTLIER) cc_final: 0.8976 (mtmm) REVERT: DX 4 GLU cc_start: 0.9411 (OUTLIER) cc_final: 0.8046 (tm-30) REVERT: DY 2 LYS cc_start: 0.9365 (mtpp) cc_final: 0.9011 (mtpp) REVERT: DZ 2 GLU cc_start: 0.9308 (OUTLIER) cc_final: 0.8601 (pm20) REVERT: D0 2 LYS cc_start: 0.9468 (mtpp) cc_final: 0.8731 (mtmm) REVERT: D0 4 LYS cc_start: 0.9549 (ttmm) cc_final: 0.8767 (ttpp) REVERT: D2 2 LYS cc_start: 0.9538 (mtpp) cc_final: 0.9129 (mtmm) REVERT: D3 4 GLU cc_start: 0.9344 (OUTLIER) cc_final: 0.8266 (tm-30) REVERT: D3 5 TYR cc_start: 0.9069 (OUTLIER) cc_final: 0.8765 (m-80) REVERT: D4 2 LYS cc_start: 0.9563 (OUTLIER) cc_final: 0.9073 (mtmm) REVERT: D5 2 GLU cc_start: 0.9301 (pm20) cc_final: 0.8702 (pm20) REVERT: D5 3 TYR cc_start: 0.9195 (OUTLIER) cc_final: 0.8673 (t80) REVERT: D5 5 TYR cc_start: 0.9046 (m-10) cc_final: 0.8625 (m-80) REVERT: D5 7 TYR cc_start: 0.9550 (OUTLIER) cc_final: 0.8738 (m-80) REVERT: D6 2 LYS cc_start: 0.9191 (OUTLIER) cc_final: 0.8923 (ptpp) REVERT: D6 4 LYS cc_start: 0.9668 (tttm) cc_final: 0.9459 (tttp) REVERT: D6 5 LYS cc_start: 0.9547 (OUTLIER) cc_final: 0.9102 (tppp) REVERT: D7 4 GLU cc_start: 0.9385 (OUTLIER) cc_final: 0.8111 (tm-30) REVERT: D9 7 TYR cc_start: 0.9598 (OUTLIER) cc_final: 0.8882 (m-80) REVERT: EA 2 LYS cc_start: 0.9454 (OUTLIER) cc_final: 0.8905 (mtmm) REVERT: EA 4 LYS cc_start: 0.9663 (OUTLIER) cc_final: 0.8902 (ttpp) REVERT: EB 4 GLU cc_start: 0.9365 (OUTLIER) cc_final: 0.7809 (tm-30) REVERT: EC 2 LYS cc_start: 0.9407 (mtpp) cc_final: 0.9134 (mtmm) REVERT: EC 4 LYS cc_start: 0.9575 (tttm) cc_final: 0.8967 (ttpp) REVERT: ED 2 GLU cc_start: 0.9213 (OUTLIER) cc_final: 0.8942 (pm20) REVERT: EF 4 GLU cc_start: 0.9300 (OUTLIER) cc_final: 0.8476 (tm-30) REVERT: EF 7 TYR cc_start: 0.9579 (OUTLIER) cc_final: 0.8656 (m-80) REVERT: EG 2 LYS cc_start: 0.9543 (OUTLIER) cc_final: 0.8929 (mtmm) REVERT: EH 4 GLU cc_start: 0.9340 (OUTLIER) cc_final: 0.7912 (tm-30) REVERT: EH 6 GLU cc_start: 0.9276 (tm-30) cc_final: 0.8728 (tm-30) REVERT: EH 7 TYR cc_start: 0.9492 (OUTLIER) cc_final: 0.8576 (m-80) REVERT: EJ 4 GLU cc_start: 0.9503 (OUTLIER) cc_final: 0.7949 (tm-30) REVERT: EJ 7 TYR cc_start: 0.9596 (OUTLIER) cc_final: 0.8297 (m-80) REVERT: EK 2 LYS cc_start: 0.9501 (OUTLIER) cc_final: 0.9253 (ptpp) REVERT: EK 4 LYS cc_start: 0.9554 (OUTLIER) cc_final: 0.8889 (ptmm) REVERT: EL 2 GLU cc_start: 0.9178 (OUTLIER) cc_final: 0.8510 (pm20) REVERT: EL 4 GLU cc_start: 0.9468 (OUTLIER) cc_final: 0.8071 (tm-30) REVERT: EL 5 TYR cc_start: 0.9201 (m-80) cc_final: 0.8852 (m-80) REVERT: EL 7 TYR cc_start: 0.9587 (OUTLIER) cc_final: 0.8595 (m-80) REVERT: EM 2 LYS cc_start: 0.9522 (OUTLIER) cc_final: 0.8999 (ptpp) REVERT: EM 4 LYS cc_start: 0.9544 (tttm) cc_final: 0.8994 (ttpp) REVERT: EN 2 GLU cc_start: 0.9170 (OUTLIER) cc_final: 0.8694 (pm20) REVERT: EN 4 GLU cc_start: 0.9262 (OUTLIER) cc_final: 0.7987 (tm-30) REVERT: EN 7 TYR cc_start: 0.9481 (OUTLIER) cc_final: 0.8586 (m-80) REVERT: EO 2 LYS cc_start: 0.9393 (OUTLIER) cc_final: 0.8932 (mtmm) REVERT: EO 4 LYS cc_start: 0.9532 (ttmm) cc_final: 0.8935 (ttmm) REVERT: EP 2 GLU cc_start: 0.9283 (pm20) cc_final: 0.8678 (pm20) REVERT: EP 4 GLU cc_start: 0.9325 (OUTLIER) cc_final: 0.8363 (tm-30) REVERT: EQ 4 LYS cc_start: 0.9680 (tttm) cc_final: 0.8507 (tmmt) REVERT: ER 4 GLU cc_start: 0.9319 (OUTLIER) cc_final: 0.8045 (tm-30) REVERT: ES 2 LYS cc_start: 0.9482 (OUTLIER) cc_final: 0.9112 (mtmm) REVERT: ET 2 GLU cc_start: 0.9236 (OUTLIER) cc_final: 0.8852 (pm20) REVERT: ET 4 GLU cc_start: 0.9310 (OUTLIER) cc_final: 0.8027 (tm-30) REVERT: EU 2 LYS cc_start: 0.9543 (OUTLIER) cc_final: 0.9065 (ptpp) REVERT: EV 2 GLU cc_start: 0.9215 (OUTLIER) cc_final: 0.8481 (pm20) REVERT: EV 4 GLU cc_start: 0.9357 (OUTLIER) cc_final: 0.7665 (tm-30) REVERT: EV 5 TYR cc_start: 0.9201 (m-80) cc_final: 0.8933 (m-80) REVERT: EV 7 TYR cc_start: 0.9461 (OUTLIER) cc_final: 0.8547 (m-80) REVERT: EW 2 LYS cc_start: 0.9380 (OUTLIER) cc_final: 0.8824 (mtmm) REVERT: EW 4 LYS cc_start: 0.9669 (tttm) cc_final: 0.9125 (tptm) REVERT: EW 5 LYS cc_start: 0.9551 (OUTLIER) cc_final: 0.9272 (tppp) REVERT: EW 6 LYS cc_start: 0.8770 (tptm) cc_final: 0.8403 (tptt) REVERT: EY 5 LYS cc_start: 0.9544 (OUTLIER) cc_final: 0.9114 (tppp) REVERT: EZ 2 GLU cc_start: 0.9202 (OUTLIER) cc_final: 0.8494 (pm20) REVERT: EZ 4 GLU cc_start: 0.9412 (OUTLIER) cc_final: 0.8208 (tm-30) REVERT: E0 2 LYS cc_start: 0.9486 (OUTLIER) cc_final: 0.8943 (ptpp) REVERT: E0 4 LYS cc_start: 0.9507 (tttm) cc_final: 0.9260 (tppp) REVERT: E1 4 GLU cc_start: 0.9227 (OUTLIER) cc_final: 0.7550 (tm-30) REVERT: E2 2 LYS cc_start: 0.9404 (OUTLIER) cc_final: 0.9045 (mtmm) REVERT: E3 4 GLU cc_start: 0.9341 (OUTLIER) cc_final: 0.8264 (tm-30) REVERT: E4 4 LYS cc_start: 0.9592 (ttmm) cc_final: 0.9213 (tppt) REVERT: E5 4 GLU cc_start: 0.9128 (OUTLIER) cc_final: 0.8102 (tm-30) REVERT: E6 4 LYS cc_start: 0.5409 (OUTLIER) cc_final: 0.4822 (mmmt) REVERT: E6 6 LYS cc_start: 0.8923 (OUTLIER) cc_final: 0.8532 (tptt) REVERT: E7 4 GLU cc_start: 0.9375 (OUTLIER) cc_final: 0.8189 (tm-30) outliers start: 477 outliers final: 172 residues processed: 833 average time/residue: 0.5433 time to fit residues: 598.6456 Evaluate side-chains 967 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 432 poor density : 535 time to evaluate : 2.463 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 7 LYS Chi-restraints excluded: chain C residue 3 TYR Chi-restraints excluded: chain C residue 4 GLU Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain C residue 7 TYR Chi-restraints excluded: chain A residue 2 LYS Chi-restraints excluded: chain A residue 5 LYS Chi-restraints excluded: chain A residue 6 LYS Chi-restraints excluded: chain A residue 7 LYS Chi-restraints excluded: chain D residue 2 GLU Chi-restraints excluded: chain D residue 4 GLU Chi-restraints excluded: chain D residue 7 TYR Chi-restraints excluded: chain E residue 5 LYS Chi-restraints excluded: chain F residue 7 TYR Chi-restraints excluded: chain G residue 2 LYS Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 6 LYS Chi-restraints excluded: chain H residue 2 GLU Chi-restraints excluded: chain H residue 4 GLU Chi-restraints excluded: chain H residue 7 TYR Chi-restraints excluded: chain J residue 3 TYR Chi-restraints excluded: chain K residue 5 LYS Chi-restraints excluded: chain L residue 2 GLU Chi-restraints excluded: chain L residue 7 TYR Chi-restraints excluded: chain M residue 7 LYS Chi-restraints excluded: chain N residue 2 GLU Chi-restraints excluded: chain O residue 5 LYS Chi-restraints excluded: chain P residue 2 GLU Chi-restraints excluded: chain P residue 4 GLU Chi-restraints excluded: chain Q residue 2 LYS Chi-restraints excluded: chain R residue 4 GLU Chi-restraints excluded: chain R residue 7 TYR Chi-restraints excluded: chain S residue 5 LYS Chi-restraints excluded: chain T residue 4 GLU Chi-restraints excluded: chain T residue 7 TYR Chi-restraints excluded: chain U residue 5 LYS Chi-restraints excluded: chain X residue 3 TYR Chi-restraints excluded: chain X residue 4 GLU Chi-restraints excluded: chain Y residue 2 LYS Chi-restraints excluded: chain Z residue 2 GLU Chi-restraints excluded: chain Z residue 7 TYR Chi-restraints excluded: chain 0 residue 6 LYS Chi-restraints excluded: chain 1 residue 3 TYR Chi-restraints excluded: chain 1 residue 4 GLU Chi-restraints excluded: chain 3 residue 2 GLU Chi-restraints excluded: chain 3 residue 3 TYR Chi-restraints excluded: chain 3 residue 4 GLU Chi-restraints excluded: chain 3 residue 7 TYR Chi-restraints excluded: chain 7 residue 4 GLU Chi-restraints excluded: chain 7 residue 5 TYR Chi-restraints excluded: chain 8 residue 5 LYS Chi-restraints excluded: chain 9 residue 4 GLU Chi-restraints excluded: chain a residue 5 LYS Chi-restraints excluded: chain b residue 4 GLU Chi-restraints excluded: chain b residue 7 TYR Chi-restraints excluded: chain e residue 5 LYS Chi-restraints excluded: chain f residue 7 TYR Chi-restraints excluded: chain g residue 6 LYS Chi-restraints excluded: chain h residue 4 GLU Chi-restraints excluded: chain h residue 7 TYR Chi-restraints excluded: chain j residue 3 TYR Chi-restraints excluded: chain j residue 4 GLU Chi-restraints excluded: chain k residue 5 LYS Chi-restraints excluded: chain k residue 6 LYS Chi-restraints excluded: chain l residue 4 GLU Chi-restraints excluded: chain l residue 7 TYR Chi-restraints excluded: chain m residue 6 LYS Chi-restraints excluded: chain n residue 3 TYR Chi-restraints excluded: chain n residue 7 TYR Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain p residue 2 GLU Chi-restraints excluded: chain p residue 4 GLU Chi-restraints excluded: chain p residue 7 TYR Chi-restraints excluded: chain q residue 2 LYS Chi-restraints excluded: chain q residue 4 LYS Chi-restraints excluded: chain q residue 6 LYS Chi-restraints excluded: chain r residue 3 TYR Chi-restraints excluded: chain s residue 7 LYS Chi-restraints excluded: chain t residue 3 TYR Chi-restraints excluded: chain t residue 4 GLU Chi-restraints excluded: chain t residue 7 TYR Chi-restraints excluded: chain u residue 6 LYS Chi-restraints excluded: chain v residue 4 GLU Chi-restraints excluded: chain w residue 5 LYS Chi-restraints excluded: chain x residue 4 GLU Chi-restraints excluded: chain y residue 2 LYS Chi-restraints excluded: chain y residue 5 LYS Chi-restraints excluded: chain y residue 7 LYS Chi-restraints excluded: chain z residue 2 GLU Chi-restraints excluded: chain z residue 4 GLU Chi-restraints excluded: chain AA residue 2 LYS Chi-restraints excluded: chain AA residue 5 LYS Chi-restraints excluded: chain AB residue 2 GLU Chi-restraints excluded: chain AB residue 4 GLU Chi-restraints excluded: chain AC residue 5 LYS Chi-restraints excluded: chain AD residue 3 TYR Chi-restraints excluded: chain AD residue 4 GLU Chi-restraints excluded: chain AE residue 2 LYS Chi-restraints excluded: chain AF residue 2 GLU Chi-restraints excluded: chain AG residue 5 LYS Chi-restraints excluded: chain AH residue 3 TYR Chi-restraints excluded: chain AH residue 4 GLU Chi-restraints excluded: chain AH residue 5 TYR Chi-restraints excluded: chain AI residue 6 LYS Chi-restraints excluded: chain AJ residue 4 GLU Chi-restraints excluded: chain AJ residue 7 TYR Chi-restraints excluded: chain AK residue 2 LYS Chi-restraints excluded: chain AL residue 4 GLU Chi-restraints excluded: chain AL residue 6 GLU Chi-restraints excluded: chain AL residue 7 TYR Chi-restraints excluded: chain AM residue 5 LYS Chi-restraints excluded: chain AO residue 5 LYS Chi-restraints excluded: chain AO residue 6 LYS Chi-restraints excluded: chain AP residue 2 GLU Chi-restraints excluded: chain AR residue 4 GLU Chi-restraints excluded: chain AS residue 5 LYS Chi-restraints excluded: chain AS residue 6 LYS Chi-restraints excluded: chain AT residue 4 GLU Chi-restraints excluded: chain AT residue 7 TYR Chi-restraints excluded: chain AU residue 2 LYS Chi-restraints excluded: chain AU residue 5 LYS Chi-restraints excluded: chain AU residue 6 LYS Chi-restraints excluded: chain AU residue 7 LYS Chi-restraints excluded: chain AV residue 3 TYR Chi-restraints excluded: chain AV residue 7 TYR Chi-restraints excluded: chain AX residue 4 GLU Chi-restraints excluded: chain AY residue 2 LYS Chi-restraints excluded: chain AY residue 5 LYS Chi-restraints excluded: chain AZ residue 3 TYR Chi-restraints excluded: chain AZ residue 4 GLU Chi-restraints excluded: chain A0 residue 5 LYS Chi-restraints excluded: chain A1 residue 4 GLU Chi-restraints excluded: chain A1 residue 7 TYR Chi-restraints excluded: chain A2 residue 5 LYS Chi-restraints excluded: chain A2 residue 6 LYS Chi-restraints excluded: chain A2 residue 7 LYS Chi-restraints excluded: chain A3 residue 3 TYR Chi-restraints excluded: chain A3 residue 4 GLU Chi-restraints excluded: chain A3 residue 7 TYR Chi-restraints excluded: chain A4 residue 6 LYS Chi-restraints excluded: chain A5 residue 3 TYR Chi-restraints excluded: chain A6 residue 5 LYS Chi-restraints excluded: chain A7 residue 4 GLU Chi-restraints excluded: chain A8 residue 6 LYS Chi-restraints excluded: chain A9 residue 3 TYR Chi-restraints excluded: chain A9 residue 4 GLU Chi-restraints excluded: chain A9 residue 5 TYR Chi-restraints excluded: chain A9 residue 7 TYR Chi-restraints excluded: chain BA residue 2 LYS Chi-restraints excluded: chain BA residue 5 LYS Chi-restraints excluded: chain BB residue 2 GLU Chi-restraints excluded: chain BB residue 4 GLU Chi-restraints excluded: chain BC residue 5 LYS Chi-restraints excluded: chain BD residue 4 GLU Chi-restraints excluded: chain BE residue 2 LYS Chi-restraints excluded: chain BE residue 5 LYS Chi-restraints excluded: chain BF residue 3 TYR Chi-restraints excluded: chain BF residue 4 GLU Chi-restraints excluded: chain BG residue 5 LYS Chi-restraints excluded: chain BG residue 7 LYS Chi-restraints excluded: chain BI residue 6 LYS Chi-restraints excluded: chain BK residue 2 LYS Chi-restraints excluded: chain BK residue 5 LYS Chi-restraints excluded: chain BK residue 7 LYS Chi-restraints excluded: chain BL residue 3 TYR Chi-restraints excluded: chain BL residue 4 GLU Chi-restraints excluded: chain BL residue 7 TYR Chi-restraints excluded: chain BM residue 7 LYS Chi-restraints excluded: chain BN residue 4 GLU Chi-restraints excluded: chain BP residue 4 GLU Chi-restraints excluded: chain BP residue 7 TYR Chi-restraints excluded: chain BQ residue 2 LYS Chi-restraints excluded: chain BQ residue 5 LYS Chi-restraints excluded: chain BQ residue 7 LYS Chi-restraints excluded: chain BR residue 3 TYR Chi-restraints excluded: chain BR residue 4 GLU Chi-restraints excluded: chain BS residue 2 LYS Chi-restraints excluded: chain BS residue 6 LYS Chi-restraints excluded: chain BT residue 2 GLU Chi-restraints excluded: chain BT residue 4 GLU Chi-restraints excluded: chain BT residue 7 TYR Chi-restraints excluded: chain BU residue 6 LYS Chi-restraints excluded: chain BV residue 7 TYR Chi-restraints excluded: chain BW residue 2 LYS Chi-restraints excluded: chain BW residue 4 LYS Chi-restraints excluded: chain BW residue 5 LYS Chi-restraints excluded: chain BW residue 7 LYS Chi-restraints excluded: chain BX residue 2 GLU Chi-restraints excluded: chain BX residue 4 GLU Chi-restraints excluded: chain BX residue 7 TYR Chi-restraints excluded: chain BY residue 2 LYS Chi-restraints excluded: chain BY residue 5 LYS Chi-restraints excluded: chain BZ residue 2 GLU Chi-restraints excluded: chain B0 residue 2 LYS Chi-restraints excluded: chain B0 residue 4 LYS Chi-restraints excluded: chain B1 residue 2 GLU Chi-restraints excluded: chain B1 residue 4 GLU Chi-restraints excluded: chain B1 residue 5 TYR Chi-restraints excluded: chain B2 residue 2 LYS Chi-restraints excluded: chain B3 residue 3 TYR Chi-restraints excluded: chain B3 residue 5 TYR Chi-restraints excluded: chain B3 residue 7 TYR Chi-restraints excluded: chain B4 residue 2 LYS Chi-restraints excluded: chain B5 residue 2 GLU Chi-restraints excluded: chain B5 residue 4 GLU Chi-restraints excluded: chain B5 residue 7 TYR Chi-restraints excluded: chain B6 residue 2 LYS Chi-restraints excluded: chain B6 residue 3 LYS Chi-restraints excluded: chain B7 residue 2 GLU Chi-restraints excluded: chain B7 residue 3 TYR Chi-restraints excluded: chain B7 residue 5 TYR Chi-restraints excluded: chain B7 residue 7 TYR Chi-restraints excluded: chain B8 residue 2 LYS Chi-restraints excluded: chain B9 residue 2 GLU Chi-restraints excluded: chain B9 residue 4 GLU Chi-restraints excluded: chain CA residue 2 LYS Chi-restraints excluded: chain CB residue 2 GLU Chi-restraints excluded: chain CB residue 3 TYR Chi-restraints excluded: chain CB residue 5 TYR Chi-restraints excluded: chain CB residue 7 TYR Chi-restraints excluded: chain CC residue 2 LYS Chi-restraints excluded: chain CD residue 3 TYR Chi-restraints excluded: chain CD residue 4 GLU Chi-restraints excluded: chain CD residue 7 TYR Chi-restraints excluded: chain CE residue 2 LYS Chi-restraints excluded: chain CE residue 5 LYS Chi-restraints excluded: chain CF residue 2 GLU Chi-restraints excluded: chain CG residue 2 LYS Chi-restraints excluded: chain CG residue 5 LYS Chi-restraints excluded: chain CH residue 4 GLU Chi-restraints excluded: chain CH residue 7 TYR Chi-restraints excluded: chain CI residue 4 LYS Chi-restraints excluded: chain CI residue 5 LYS Chi-restraints excluded: chain CJ residue 2 GLU Chi-restraints excluded: chain CJ residue 7 TYR Chi-restraints excluded: chain CK residue 2 LYS Chi-restraints excluded: chain CL residue 3 TYR Chi-restraints excluded: chain CL residue 4 GLU Chi-restraints excluded: chain CL residue 7 TYR Chi-restraints excluded: chain CM residue 2 LYS Chi-restraints excluded: chain CM residue 4 LYS Chi-restraints excluded: chain CM residue 6 LYS Chi-restraints excluded: chain CN residue 2 GLU Chi-restraints excluded: chain CN residue 3 TYR Chi-restraints excluded: chain CN residue 4 GLU Chi-restraints excluded: chain CN residue 7 TYR Chi-restraints excluded: chain CO residue 2 LYS Chi-restraints excluded: chain CO residue 3 LYS Chi-restraints excluded: chain CO residue 5 LYS Chi-restraints excluded: chain CP residue 2 GLU Chi-restraints excluded: chain CQ residue 2 LYS Chi-restraints excluded: chain CQ residue 5 LYS Chi-restraints excluded: chain CR residue 4 GLU Chi-restraints excluded: chain CS residue 2 LYS Chi-restraints excluded: chain CS residue 4 LYS Chi-restraints excluded: chain CT residue 4 GLU Chi-restraints excluded: chain CU residue 2 LYS Chi-restraints excluded: chain CV residue 3 TYR Chi-restraints excluded: chain CV residue 4 GLU Chi-restraints excluded: chain CV residue 5 TYR Chi-restraints excluded: chain CW residue 2 LYS Chi-restraints excluded: chain CX residue 2 GLU Chi-restraints excluded: chain CX residue 3 TYR Chi-restraints excluded: chain CX residue 4 GLU Chi-restraints excluded: chain CZ residue 2 GLU Chi-restraints excluded: chain CZ residue 7 TYR Chi-restraints excluded: chain C0 residue 2 LYS Chi-restraints excluded: chain C0 residue 5 LYS Chi-restraints excluded: chain C1 residue 3 TYR Chi-restraints excluded: chain C1 residue 4 GLU Chi-restraints excluded: chain C1 residue 7 TYR Chi-restraints excluded: chain C2 residue 2 LYS Chi-restraints excluded: chain C3 residue 4 GLU Chi-restraints excluded: chain C3 residue 5 TYR Chi-restraints excluded: chain C4 residue 2 LYS Chi-restraints excluded: chain C4 residue 5 LYS Chi-restraints excluded: chain C5 residue 4 GLU Chi-restraints excluded: chain C6 residue 2 LYS Chi-restraints excluded: chain C6 residue 4 LYS Chi-restraints excluded: chain C6 residue 5 LYS Chi-restraints excluded: chain C7 residue 3 TYR Chi-restraints excluded: chain C7 residue 4 GLU Chi-restraints excluded: chain C7 residue 5 TYR Chi-restraints excluded: chain C7 residue 7 TYR Chi-restraints excluded: chain C8 residue 2 LYS Chi-restraints excluded: chain C8 residue 3 LYS Chi-restraints excluded: chain C8 residue 5 LYS Chi-restraints excluded: chain C9 residue 2 GLU Chi-restraints excluded: chain C9 residue 4 GLU Chi-restraints excluded: chain C9 residue 7 TYR Chi-restraints excluded: chain DA residue 2 LYS Chi-restraints excluded: chain DA residue 5 LYS Chi-restraints excluded: chain DB residue 3 TYR Chi-restraints excluded: chain DB residue 7 TYR Chi-restraints excluded: chain DC residue 5 LYS Chi-restraints excluded: chain DD residue 3 TYR Chi-restraints excluded: chain DD residue 4 GLU Chi-restraints excluded: chain DD residue 5 TYR Chi-restraints excluded: chain DE residue 2 LYS Chi-restraints excluded: chain DG residue 2 LYS Chi-restraints excluded: chain DG residue 6 LYS Chi-restraints excluded: chain DH residue 2 GLU Chi-restraints excluded: chain DH residue 3 TYR Chi-restraints excluded: chain DH residue 4 GLU Chi-restraints excluded: chain DH residue 7 TYR Chi-restraints excluded: chain DI residue 2 LYS Chi-restraints excluded: chain DI residue 7 LYS Chi-restraints excluded: chain DJ residue 2 GLU Chi-restraints excluded: chain DJ residue 4 GLU Chi-restraints excluded: chain DJ residue 7 TYR Chi-restraints excluded: chain DK residue 2 LYS Chi-restraints excluded: chain DL residue 3 TYR Chi-restraints excluded: chain DL residue 4 GLU Chi-restraints excluded: chain DL residue 7 TYR Chi-restraints excluded: chain DM residue 2 LYS Chi-restraints excluded: chain DN residue 2 GLU Chi-restraints excluded: chain DN residue 3 TYR Chi-restraints excluded: chain DN residue 7 TYR Chi-restraints excluded: chain DO residue 2 LYS Chi-restraints excluded: chain DP residue 7 TYR Chi-restraints excluded: chain DQ residue 2 LYS Chi-restraints excluded: chain DQ residue 4 LYS Chi-restraints excluded: chain DQ residue 5 LYS Chi-restraints excluded: chain DR residue 2 GLU Chi-restraints excluded: chain DR residue 3 TYR Chi-restraints excluded: chain DR residue 4 GLU Chi-restraints excluded: chain DR residue 7 TYR Chi-restraints excluded: chain DS residue 2 LYS Chi-restraints excluded: chain DT residue 3 TYR Chi-restraints excluded: chain DT residue 5 TYR Chi-restraints excluded: chain DU residue 2 LYS Chi-restraints excluded: chain DU residue 5 LYS Chi-restraints excluded: chain DV residue 4 GLU Chi-restraints excluded: chain DV residue 7 TYR Chi-restraints excluded: chain DW residue 2 LYS Chi-restraints excluded: chain DW residue 4 LYS Chi-restraints excluded: chain DX residue 3 TYR Chi-restraints excluded: chain DX residue 4 GLU Chi-restraints excluded: chain DX residue 7 TYR Chi-restraints excluded: chain DZ residue 2 GLU Chi-restraints excluded: chain D1 residue 2 GLU Chi-restraints excluded: chain D1 residue 3 TYR Chi-restraints excluded: chain D1 residue 7 TYR Chi-restraints excluded: chain D3 residue 4 GLU Chi-restraints excluded: chain D3 residue 5 TYR Chi-restraints excluded: chain D4 residue 2 LYS Chi-restraints excluded: chain D4 residue 5 LYS Chi-restraints excluded: chain D5 residue 3 TYR Chi-restraints excluded: chain D5 residue 7 TYR Chi-restraints excluded: chain D6 residue 2 LYS Chi-restraints excluded: chain D6 residue 5 LYS Chi-restraints excluded: chain D7 residue 4 GLU Chi-restraints excluded: chain D7 residue 7 TYR Chi-restraints excluded: chain D8 residue 2 LYS Chi-restraints excluded: chain D9 residue 7 TYR Chi-restraints excluded: chain EA residue 2 LYS Chi-restraints excluded: chain EA residue 4 LYS Chi-restraints excluded: chain EA residue 5 LYS Chi-restraints excluded: chain EB residue 3 TYR Chi-restraints excluded: chain EB residue 4 GLU Chi-restraints excluded: chain EC residue 6 LYS Chi-restraints excluded: chain ED residue 2 GLU Chi-restraints excluded: chain ED residue 4 GLU Chi-restraints excluded: chain ED residue 7 TYR Chi-restraints excluded: chain EE residue 2 LYS Chi-restraints excluded: chain EF residue 4 GLU Chi-restraints excluded: chain EF residue 7 TYR Chi-restraints excluded: chain EG residue 2 LYS Chi-restraints excluded: chain EG residue 4 LYS Chi-restraints excluded: chain EG residue 5 LYS Chi-restraints excluded: chain EH residue 2 GLU Chi-restraints excluded: chain EH residue 3 TYR Chi-restraints excluded: chain EH residue 4 GLU Chi-restraints excluded: chain EH residue 7 TYR Chi-restraints excluded: chain EJ residue 3 TYR Chi-restraints excluded: chain EJ residue 4 GLU Chi-restraints excluded: chain EJ residue 7 TYR Chi-restraints excluded: chain EK residue 2 LYS Chi-restraints excluded: chain EK residue 4 LYS Chi-restraints excluded: chain EK residue 5 LYS Chi-restraints excluded: chain EL residue 2 GLU Chi-restraints excluded: chain EL residue 3 TYR Chi-restraints excluded: chain EL residue 4 GLU Chi-restraints excluded: chain EL residue 7 TYR Chi-restraints excluded: chain EM residue 2 LYS Chi-restraints excluded: chain EM residue 5 LYS Chi-restraints excluded: chain EN residue 2 GLU Chi-restraints excluded: chain EN residue 4 GLU Chi-restraints excluded: chain EN residue 7 TYR Chi-restraints excluded: chain EO residue 2 LYS Chi-restraints excluded: chain EP residue 4 GLU Chi-restraints excluded: chain EQ residue 2 LYS Chi-restraints excluded: chain ER residue 2 GLU Chi-restraints excluded: chain ER residue 4 GLU Chi-restraints excluded: chain ER residue 7 TYR Chi-restraints excluded: chain ES residue 2 LYS Chi-restraints excluded: chain ET residue 2 GLU Chi-restraints excluded: chain ET residue 4 GLU Chi-restraints excluded: chain EU residue 2 LYS Chi-restraints excluded: chain EU residue 4 LYS Chi-restraints excluded: chain EV residue 2 GLU Chi-restraints excluded: chain EV residue 3 TYR Chi-restraints excluded: chain EV residue 4 GLU Chi-restraints excluded: chain EV residue 7 TYR Chi-restraints excluded: chain EW residue 2 LYS Chi-restraints excluded: chain EW residue 5 LYS Chi-restraints excluded: chain EX residue 3 TYR Chi-restraints excluded: chain EX residue 4 GLU Chi-restraints excluded: chain EX residue 7 TYR Chi-restraints excluded: chain EY residue 2 LYS Chi-restraints excluded: chain EY residue 5 LYS Chi-restraints excluded: chain EZ residue 2 GLU Chi-restraints excluded: chain EZ residue 4 GLU Chi-restraints excluded: chain E0 residue 2 LYS Chi-restraints excluded: chain E1 residue 3 TYR Chi-restraints excluded: chain E1 residue 4 GLU Chi-restraints excluded: chain E2 residue 2 LYS Chi-restraints excluded: chain E2 residue 4 LYS Chi-restraints excluded: chain E3 residue 3 TYR Chi-restraints excluded: chain E3 residue 4 GLU Chi-restraints excluded: chain E3 residue 5 TYR Chi-restraints excluded: chain E4 residue 5 LYS Chi-restraints excluded: chain E5 residue 4 GLU Chi-restraints excluded: chain E6 residue 2 LYS Chi-restraints excluded: chain E6 residue 3 LYS Chi-restraints excluded: chain E6 residue 4 LYS Chi-restraints excluded: chain E6 residue 6 LYS Chi-restraints excluded: chain E7 residue 2 GLU Chi-restraints excluded: chain E7 residue 3 TYR Chi-restraints excluded: chain E7 residue 4 GLU Chi-restraints excluded: chain E7 residue 5 TYR Chi-restraints excluded: chain E7 residue 7 TYR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 2.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3256 r_free = 0.3256 target = 0.037821 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3121 r_free = 0.3121 target = 0.034775 restraints weight = 157350.552| |-----------------------------------------------------------------------------| r_work (start): 0.3104 rms_B_bonded: 2.87 r_work: 0.2985 rms_B_bonded: 3.07 restraints_weight: 0.5000 r_work (final): 0.2985 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8859 moved from start: 1.1945 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.090 0.325 22320 Z= 4.082 Angle : 3.833 27.948 29520 Z= 1.734 Chirality : 0.247 0.693 1440 Planarity : 0.015 0.050 2280 Dihedral : 31.650 89.972 2640 Min Nonbonded Distance : 1.904 Molprobity Statistics. All-atom Clashscore : 107.64 Ramachandran Plot: Outliers : 0.21 % Allowed : 48.44 % Favored : 51.35 % Rotamer: Outliers : 32.99 % Allowed : 34.17 % Favored : 32.85 % Cbeta Deviations : 17.57 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 5.50 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -7.51 (0.12), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -5.72 (0.09), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.119 0.012 TYRBB 3 Details of bonding type rmsd covalent geometry : bond 0.09006 (22080) covalent geometry : angle 3.83256 (29520) Misc. bond : bond 0.00791 ( 240) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1017 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 475 poor density : 542 time to evaluate : 2.194 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: C 3 TYR cc_start: 0.9411 (OUTLIER) cc_final: 0.8917 (t80) REVERT: C 4 GLU cc_start: 0.9105 (OUTLIER) cc_final: 0.7609 (tm-30) REVERT: C 6 GLU cc_start: 0.8986 (OUTLIER) cc_final: 0.8684 (tp30) REVERT: A 5 LYS cc_start: 0.5753 (OUTLIER) cc_final: 0.4477 (mmmt) REVERT: A 6 LYS cc_start: 0.9441 (OUTLIER) cc_final: 0.8921 (tptm) REVERT: D 4 GLU cc_start: 0.9257 (OUTLIER) cc_final: 0.8952 (tm-30) REVERT: E 5 LYS cc_start: 0.9145 (OUTLIER) cc_final: 0.8646 (mtmm) REVERT: G 2 LYS cc_start: 0.9759 (OUTLIER) cc_final: 0.8853 (ptmm) REVERT: G 5 LYS cc_start: 0.9410 (OUTLIER) cc_final: 0.8877 (mtmm) REVERT: H 2 GLU cc_start: 0.9200 (OUTLIER) cc_final: 0.8099 (pm20) REVERT: H 4 GLU cc_start: 0.9093 (OUTLIER) cc_final: 0.8202 (tm-30) REVERT: H 5 TYR cc_start: 0.9194 (m-10) cc_final: 0.8695 (m-80) REVERT: J 2 GLU cc_start: 0.9180 (pm20) cc_final: 0.8791 (pm20) REVERT: K 5 LYS cc_start: 0.9036 (OUTLIER) cc_final: 0.8524 (mtmm) REVERT: L 2 GLU cc_start: 0.9219 (OUTLIER) cc_final: 0.8495 (pm20) REVERT: M 7 LYS cc_start: 0.9529 (OUTLIER) cc_final: 0.9102 (tppp) REVERT: N 2 GLU cc_start: 0.9143 (OUTLIER) cc_final: 0.8520 (pm20) REVERT: N 6 GLU cc_start: 0.9215 (tm-30) cc_final: 0.8992 (tm-30) REVERT: O 5 LYS cc_start: 0.8874 (OUTLIER) cc_final: 0.8487 (mtmm) REVERT: P 4 GLU cc_start: 0.9357 (OUTLIER) cc_final: 0.7881 (tm-30) REVERT: P 6 GLU cc_start: 0.9264 (tm-30) cc_final: 0.8866 (tm-30) REVERT: Q 2 LYS cc_start: 0.9742 (OUTLIER) cc_final: 0.9069 (ptmm) REVERT: R 3 TYR cc_start: 0.9514 (OUTLIER) cc_final: 0.9060 (t80) REVERT: R 4 GLU cc_start: 0.9250 (OUTLIER) cc_final: 0.7911 (tm-30) REVERT: R 7 TYR cc_start: 0.9438 (OUTLIER) cc_final: 0.9204 (m-80) REVERT: S 5 LYS cc_start: 0.9119 (OUTLIER) cc_final: 0.8760 (mtmm) REVERT: T 2 GLU cc_start: 0.9304 (pm20) cc_final: 0.9016 (pm20) REVERT: T 4 GLU cc_start: 0.9346 (OUTLIER) cc_final: 0.7882 (tm-30) REVERT: U 2 LYS cc_start: 0.9760 (OUTLIER) cc_final: 0.9284 (ptmm) REVERT: U 5 LYS cc_start: 0.8761 (OUTLIER) cc_final: 0.8121 (mtmm) REVERT: V 2 GLU cc_start: 0.9263 (pm20) cc_final: 0.9048 (pm20) REVERT: X 3 TYR cc_start: 0.9463 (OUTLIER) cc_final: 0.9125 (t80) REVERT: X 4 GLU cc_start: 0.9293 (OUTLIER) cc_final: 0.8366 (tm-30) REVERT: X 6 GLU cc_start: 0.9086 (tm-30) cc_final: 0.8636 (tm-30) REVERT: Y 2 LYS cc_start: 0.9616 (OUTLIER) cc_final: 0.9125 (ptmm) REVERT: Z 2 GLU cc_start: 0.9206 (OUTLIER) cc_final: 0.8608 (pm20) REVERT: Z 7 TYR cc_start: 0.9528 (OUTLIER) cc_final: 0.9156 (t80) REVERT: 1 2 GLU cc_start: 0.9265 (pm20) cc_final: 0.8572 (pm20) REVERT: 1 4 GLU cc_start: 0.9163 (OUTLIER) cc_final: 0.8131 (tm-30) REVERT: 1 6 GLU cc_start: 0.9233 (tm-30) cc_final: 0.8956 (tm-30) REVERT: 3 2 GLU cc_start: 0.9234 (OUTLIER) cc_final: 0.8882 (pm20) REVERT: 3 4 GLU cc_start: 0.9295 (OUTLIER) cc_final: 0.8124 (tm-30) REVERT: 7 4 GLU cc_start: 0.9383 (OUTLIER) cc_final: 0.8244 (tm-30) REVERT: 8 5 LYS cc_start: 0.8862 (OUTLIER) cc_final: 0.8375 (mtmm) REVERT: 9 4 GLU cc_start: 0.9256 (OUTLIER) cc_final: 0.8003 (tm-30) REVERT: a 5 LYS cc_start: 0.9039 (OUTLIER) cc_final: 0.8515 (mtmm) REVERT: b 4 GLU cc_start: 0.9280 (OUTLIER) cc_final: 0.8037 (tm-30) REVERT: b 7 TYR cc_start: 0.9595 (OUTLIER) cc_final: 0.9379 (t80) REVERT: c 6 LYS cc_start: 0.9297 (tptm) cc_final: 0.8968 (tptp) REVERT: e 5 LYS cc_start: 0.8822 (OUTLIER) cc_final: 0.7998 (mtmm) REVERT: f 2 GLU cc_start: 0.9213 (pm20) cc_final: 0.8700 (pm20) REVERT: h 4 GLU cc_start: 0.9355 (OUTLIER) cc_final: 0.8128 (tm-30) REVERT: h 5 TYR cc_start: 0.9138 (m-10) cc_final: 0.8874 (m-10) REVERT: j 2 GLU cc_start: 0.9184 (pm20) cc_final: 0.8824 (pm20) REVERT: j 4 GLU cc_start: 0.9390 (OUTLIER) cc_final: 0.8993 (tm-30) REVERT: k 5 LYS cc_start: 0.8842 (OUTLIER) cc_final: 0.8515 (mmmm) REVERT: l 4 GLU cc_start: 0.9306 (OUTLIER) cc_final: 0.7982 (tm-30) REVERT: o 5 LYS cc_start: 0.8788 (OUTLIER) cc_final: 0.8530 (mtmm) REVERT: p 4 GLU cc_start: 0.9312 (OUTLIER) cc_final: 0.8248 (tm-30) REVERT: p 7 TYR cc_start: 0.9575 (OUTLIER) cc_final: 0.8333 (t80) REVERT: q 6 LYS cc_start: 0.9091 (OUTLIER) cc_final: 0.8809 (tptp) REVERT: r 2 GLU cc_start: 0.9120 (pm20) cc_final: 0.8713 (pm20) REVERT: s 7 LYS cc_start: 0.9144 (OUTLIER) cc_final: 0.8786 (tppt) REVERT: t 5 TYR cc_start: 0.8956 (m-10) cc_final: 0.8706 (m-10) REVERT: t 7 TYR cc_start: 0.9556 (OUTLIER) cc_final: 0.9163 (t80) REVERT: u 6 LYS cc_start: 0.9098 (OUTLIER) cc_final: 0.8761 (tptp) REVERT: v 4 GLU cc_start: 0.9298 (OUTLIER) cc_final: 0.8194 (tm-30) REVERT: w 5 LYS cc_start: 0.8987 (OUTLIER) cc_final: 0.8515 (mtmm) REVERT: x 4 GLU cc_start: 0.9137 (OUTLIER) cc_final: 0.7992 (tm-30) REVERT: x 6 GLU cc_start: 0.9273 (tm-30) cc_final: 0.8862 (tm-30) REVERT: y 2 LYS cc_start: 0.9585 (OUTLIER) cc_final: 0.9128 (ptmm) REVERT: y 5 LYS cc_start: 0.9102 (OUTLIER) cc_final: 0.8687 (mtmm) REVERT: z 2 GLU cc_start: 0.9200 (OUTLIER) cc_final: 0.8802 (pm20) REVERT: z 4 GLU cc_start: 0.9289 (OUTLIER) cc_final: 0.8029 (tm-30) REVERT: z 6 GLU cc_start: 0.9237 (tm-30) cc_final: 0.8971 (tm-30) REVERT: AA 2 LYS cc_start: 0.9656 (OUTLIER) cc_final: 0.9121 (ptmm) REVERT: AA 5 LYS cc_start: 0.9129 (OUTLIER) cc_final: 0.8696 (mtmm) REVERT: AB 2 GLU cc_start: 0.9211 (OUTLIER) cc_final: 0.8887 (pm20) REVERT: AB 4 GLU cc_start: 0.9215 (OUTLIER) cc_final: 0.8996 (tm-30) REVERT: AC 5 LYS cc_start: 0.9046 (OUTLIER) cc_final: 0.8493 (mtmm) REVERT: AD 2 GLU cc_start: 0.9181 (pm20) cc_final: 0.8381 (pm20) REVERT: AD 3 TYR cc_start: 0.9382 (OUTLIER) cc_final: 0.8731 (t80) REVERT: AD 4 GLU cc_start: 0.9405 (OUTLIER) cc_final: 0.8392 (tm-30) REVERT: AD 6 GLU cc_start: 0.9202 (tm-30) cc_final: 0.8891 (tm-30) REVERT: AE 2 LYS cc_start: 0.9674 (OUTLIER) cc_final: 0.8680 (ptmm) REVERT: AF 2 GLU cc_start: 0.9169 (OUTLIER) cc_final: 0.8529 (pm20) REVERT: AG 5 LYS cc_start: 0.9118 (OUTLIER) cc_final: 0.8313 (mtmm) REVERT: AH 4 GLU cc_start: 0.9350 (OUTLIER) cc_final: 0.8294 (tm-30) REVERT: AI 6 LYS cc_start: 0.9298 (OUTLIER) cc_final: 0.8915 (tttp) REVERT: AJ 2 GLU cc_start: 0.9178 (pm20) cc_final: 0.8709 (pm20) REVERT: AJ 4 GLU cc_start: 0.9288 (OUTLIER) cc_final: 0.8788 (tm-30) REVERT: AJ 5 TYR cc_start: 0.9154 (m-10) cc_final: 0.8747 (m-10) REVERT: AK 2 LYS cc_start: 0.9733 (OUTLIER) cc_final: 0.9129 (ptmm) REVERT: AL 2 GLU cc_start: 0.9165 (pm20) cc_final: 0.8927 (pm20) REVERT: AL 4 GLU cc_start: 0.9351 (OUTLIER) cc_final: 0.8088 (tm-30) REVERT: AM 5 LYS cc_start: 0.8768 (OUTLIER) cc_final: 0.8371 (mtmm) REVERT: AN 2 GLU cc_start: 0.9180 (pm20) cc_final: 0.8868 (pm20) REVERT: AO 5 LYS cc_start: 0.9052 (OUTLIER) cc_final: 0.8506 (mtmm) REVERT: AO 6 LYS cc_start: 0.9241 (OUTLIER) cc_final: 0.8930 (tptp) REVERT: AP 2 GLU cc_start: 0.9199 (OUTLIER) cc_final: 0.8907 (pm20) REVERT: AP 6 GLU cc_start: 0.9244 (tm-30) cc_final: 0.8966 (tm-30) REVERT: AR 2 GLU cc_start: 0.9223 (pm20) cc_final: 0.8706 (pm20) REVERT: AR 4 GLU cc_start: 0.9327 (OUTLIER) cc_final: 0.8186 (tm-30) REVERT: AS 5 LYS cc_start: 0.8979 (OUTLIER) cc_final: 0.8475 (mtmm) REVERT: AT 2 GLU cc_start: 0.9284 (pm20) cc_final: 0.8546 (pm20) REVERT: AT 4 GLU cc_start: 0.9272 (OUTLIER) cc_final: 0.8777 (tm-30) REVERT: AT 7 TYR cc_start: 0.9274 (OUTLIER) cc_final: 0.8522 (t80) REVERT: AU 2 LYS cc_start: 0.9742 (OUTLIER) cc_final: 0.9358 (ptmm) REVERT: AU 5 LYS cc_start: 0.9214 (OUTLIER) cc_final: 0.8666 (mtmm) REVERT: AU 6 LYS cc_start: 0.9216 (OUTLIER) cc_final: 0.8934 (tptp) REVERT: AV 6 GLU cc_start: 0.9048 (tm-30) cc_final: 0.8477 (tm-30) REVERT: AX 4 GLU cc_start: 0.9307 (OUTLIER) cc_final: 0.8276 (tm-30) REVERT: AX 6 GLU cc_start: 0.8990 (tm-30) cc_final: 0.8629 (tm-30) REVERT: AY 2 LYS cc_start: 0.9773 (OUTLIER) cc_final: 0.9543 (ptmm) REVERT: AY 5 LYS cc_start: 0.8883 (OUTLIER) cc_final: 0.8538 (mtmm) REVERT: AZ 4 GLU cc_start: 0.9395 (OUTLIER) cc_final: 0.8216 (tm-30) REVERT: A0 2 LYS cc_start: 0.9718 (OUTLIER) cc_final: 0.9423 (ptmm) REVERT: A0 5 LYS cc_start: 0.9020 (OUTLIER) cc_final: 0.8526 (mtmm) REVERT: A1 2 GLU cc_start: 0.9168 (pm20) cc_final: 0.8781 (pm20) REVERT: A1 7 TYR cc_start: 0.9486 (OUTLIER) cc_final: 0.8526 (t80) REVERT: A2 5 LYS cc_start: 0.8935 (OUTLIER) cc_final: 0.8525 (mtmm) REVERT: A2 7 LYS cc_start: 0.9439 (OUTLIER) cc_final: 0.9143 (tppp) REVERT: A3 4 GLU cc_start: 0.9424 (OUTLIER) cc_final: 0.8105 (tm-30) REVERT: A4 6 LYS cc_start: 0.9157 (OUTLIER) cc_final: 0.8836 (tptp) REVERT: A6 5 LYS cc_start: 0.8873 (OUTLIER) cc_final: 0.8167 (mtmm) REVERT: A7 4 GLU cc_start: 0.9419 (OUTLIER) cc_final: 0.8297 (tm-30) REVERT: A9 2 GLU cc_start: 0.9127 (pm20) cc_final: 0.8698 (pm20) REVERT: A9 5 TYR cc_start: 0.9253 (OUTLIER) cc_final: 0.8996 (m-80) REVERT: BA 2 LYS cc_start: 0.9696 (OUTLIER) cc_final: 0.9386 (ptmm) REVERT: BA 5 LYS cc_start: 0.8938 (OUTLIER) cc_final: 0.8281 (mtmm) REVERT: BB 2 GLU cc_start: 0.9106 (OUTLIER) cc_final: 0.8638 (pm20) REVERT: BB 4 GLU cc_start: 0.9223 (OUTLIER) cc_final: 0.8182 (tm-30) REVERT: BB 6 GLU cc_start: 0.8951 (tm-30) cc_final: 0.8172 (tm-30) REVERT: BC 5 LYS cc_start: 0.8884 (OUTLIER) cc_final: 0.8274 (mtmm) REVERT: BD 4 GLU cc_start: 0.9282 (OUTLIER) cc_final: 0.8104 (tm-30) REVERT: BE 2 LYS cc_start: 0.9658 (OUTLIER) cc_final: 0.9257 (ptmm) REVERT: BE 5 LYS cc_start: 0.9347 (OUTLIER) cc_final: 0.9103 (mtmm) REVERT: BF 4 GLU cc_start: 0.9502 (OUTLIER) cc_final: 0.8271 (tm-30) REVERT: BF 5 TYR cc_start: 0.9199 (m-10) cc_final: 0.8836 (m-10) REVERT: BG 5 LYS cc_start: 0.9090 (OUTLIER) cc_final: 0.8570 (mtmm) REVERT: BH 2 GLU cc_start: 0.9214 (pm20) cc_final: 0.8722 (pm20) REVERT: BI 6 LYS cc_start: 0.9381 (OUTLIER) cc_final: 0.9166 (tttp) REVERT: BJ 2 GLU cc_start: 0.9268 (pm20) cc_final: 0.8707 (pm20) REVERT: BJ 5 TYR cc_start: 0.9276 (m-10) cc_final: 0.9018 (m-10) REVERT: BK 2 LYS cc_start: 0.9724 (OUTLIER) cc_final: 0.9458 (ptmm) REVERT: BK 5 LYS cc_start: 0.8972 (OUTLIER) cc_final: 0.8698 (mtmm) REVERT: BN 4 GLU cc_start: 0.9475 (OUTLIER) cc_final: 0.8828 (tt0) REVERT: BP 4 GLU cc_start: 0.9361 (OUTLIER) cc_final: 0.7608 (tm-30) REVERT: BP 6 GLU cc_start: 0.9163 (tm-30) cc_final: 0.8622 (tm-30) REVERT: BP 7 TYR cc_start: 0.9345 (OUTLIER) cc_final: 0.8864 (t80) REVERT: BQ 2 LYS cc_start: 0.9638 (OUTLIER) cc_final: 0.9181 (ptmm) REVERT: BQ 5 LYS cc_start: 0.8924 (OUTLIER) cc_final: 0.8502 (mtmm) REVERT: BR 5 TYR cc_start: 0.8994 (m-10) cc_final: 0.8620 (m-10) REVERT: BS 2 LYS cc_start: 0.9678 (OUTLIER) cc_final: 0.9336 (ptmm) REVERT: BT 2 GLU cc_start: 0.9379 (OUTLIER) cc_final: 0.8731 (pm20) REVERT: BT 4 GLU cc_start: 0.9459 (OUTLIER) cc_final: 0.7922 (tm-30) REVERT: BU 6 LYS cc_start: 0.5927 (OUTLIER) cc_final: 0.4990 (tppt) REVERT: BV 7 TYR cc_start: 0.9368 (OUTLIER) cc_final: 0.7706 (p90) REVERT: BW 7 LYS cc_start: 0.8842 (OUTLIER) cc_final: 0.7012 (pttm) REVERT: BX 4 GLU cc_start: 0.9351 (OUTLIER) cc_final: 0.8893 (tm-30) REVERT: BY 4 LYS cc_start: 0.9682 (tttm) cc_final: 0.9281 (ttpp) REVERT: BY 5 LYS cc_start: 0.9119 (OUTLIER) cc_final: 0.8900 (mtmm) REVERT: BZ 2 GLU cc_start: 0.8945 (OUTLIER) cc_final: 0.8503 (pm20) REVERT: B0 2 LYS cc_start: 0.9584 (OUTLIER) cc_final: 0.9024 (ptpp) REVERT: B0 4 LYS cc_start: 0.9707 (OUTLIER) cc_final: 0.9189 (ptmm) REVERT: B1 2 GLU cc_start: 0.9233 (OUTLIER) cc_final: 0.8813 (pm20) REVERT: B1 4 GLU cc_start: 0.9066 (OUTLIER) cc_final: 0.8099 (tm-30) REVERT: B2 2 LYS cc_start: 0.9466 (OUTLIER) cc_final: 0.9019 (mtmm) REVERT: B2 4 LYS cc_start: 0.9471 (tttm) cc_final: 0.9103 (ttpp) REVERT: B3 2 GLU cc_start: 0.9153 (pm20) cc_final: 0.8779 (pm20) REVERT: B3 5 TYR cc_start: 0.9214 (OUTLIER) cc_final: 0.8664 (t80) REVERT: B4 2 LYS cc_start: 0.9495 (OUTLIER) cc_final: 0.8906 (mtmm) REVERT: B4 4 LYS cc_start: 0.9637 (ttmm) cc_final: 0.9347 (ttmt) REVERT: B5 2 GLU cc_start: 0.9199 (OUTLIER) cc_final: 0.8642 (pm20) REVERT: B5 4 GLU cc_start: 0.9026 (OUTLIER) cc_final: 0.7893 (tm-30) REVERT: B6 2 LYS cc_start: 0.9370 (OUTLIER) cc_final: 0.8912 (mtmm) REVERT: B6 3 LYS cc_start: 0.9493 (OUTLIER) cc_final: 0.8979 (ttmm) REVERT: B6 4 LYS cc_start: 0.9592 (tttm) cc_final: 0.8727 (tmmt) REVERT: B7 2 GLU cc_start: 0.9206 (OUTLIER) cc_final: 0.8349 (pm20) REVERT: B8 4 LYS cc_start: 0.9686 (ttmm) cc_final: 0.9187 (ttpp) REVERT: B9 4 GLU cc_start: 0.9165 (OUTLIER) cc_final: 0.8280 (tm-30) REVERT: CA 2 LYS cc_start: 0.9600 (OUTLIER) cc_final: 0.9060 (mtmm) REVERT: CB 2 GLU cc_start: 0.9273 (OUTLIER) cc_final: 0.8315 (pm20) REVERT: CB 3 TYR cc_start: 0.9427 (OUTLIER) cc_final: 0.9123 (t80) REVERT: CB 5 TYR cc_start: 0.9156 (OUTLIER) cc_final: 0.8097 (t80) REVERT: CB 7 TYR cc_start: 0.9320 (OUTLIER) cc_final: 0.8086 (m-80) REVERT: CC 2 LYS cc_start: 0.9459 (OUTLIER) cc_final: 0.8877 (mtmm) REVERT: CC 4 LYS cc_start: 0.9572 (tttm) cc_final: 0.9132 (ttpp) REVERT: CD 4 GLU cc_start: 0.9364 (OUTLIER) cc_final: 0.8189 (tm-30) REVERT: CE 2 LYS cc_start: 0.9447 (OUTLIER) cc_final: 0.9109 (mtmm) REVERT: CE 4 LYS cc_start: 0.9661 (tttm) cc_final: 0.8994 (tmmt) REVERT: CF 2 GLU cc_start: 0.9274 (OUTLIER) cc_final: 0.8683 (pm20) REVERT: CG 2 LYS cc_start: 0.9352 (OUTLIER) cc_final: 0.9117 (ptpp) REVERT: CG 4 LYS cc_start: 0.9503 (tttm) cc_final: 0.9025 (tptm) REVERT: CJ 2 GLU cc_start: 0.9159 (OUTLIER) cc_final: 0.8550 (pm20) REVERT: CJ 7 TYR cc_start: 0.9510 (OUTLIER) cc_final: 0.8143 (m-80) REVERT: CL 2 GLU cc_start: 0.9259 (pm20) cc_final: 0.8621 (pm20) REVERT: CL 4 GLU cc_start: 0.9246 (OUTLIER) cc_final: 0.8988 (tm-30) REVERT: CM 2 LYS cc_start: 0.9426 (OUTLIER) cc_final: 0.8979 (ptpp) REVERT: CN 2 GLU cc_start: 0.9249 (OUTLIER) cc_final: 0.9004 (pm20) REVERT: CN 4 GLU cc_start: 0.9280 (OUTLIER) cc_final: 0.8308 (tm-30) REVERT: CO 2 LYS cc_start: 0.9488 (OUTLIER) cc_final: 0.9023 (mtmm) REVERT: CO 3 LYS cc_start: 0.9318 (OUTLIER) cc_final: 0.8235 (ttmm) REVERT: CP 2 GLU cc_start: 0.9354 (OUTLIER) cc_final: 0.8498 (pm20) REVERT: CQ 2 LYS cc_start: 0.9527 (OUTLIER) cc_final: 0.8850 (mtmm) REVERT: CQ 4 LYS cc_start: 0.9564 (tttm) cc_final: 0.8577 (tmmt) REVERT: CR 4 GLU cc_start: 0.9307 (OUTLIER) cc_final: 0.8136 (tm-30) REVERT: CS 2 LYS cc_start: 0.9422 (OUTLIER) cc_final: 0.8889 (mtmm) REVERT: CS 5 LYS cc_start: 0.9580 (mmmm) cc_final: 0.9318 (tppt) REVERT: CT 4 GLU cc_start: 0.9358 (OUTLIER) cc_final: 0.7931 (tm-30) REVERT: CV 3 TYR cc_start: 0.9186 (OUTLIER) cc_final: 0.8437 (t80) REVERT: CV 4 GLU cc_start: 0.9305 (OUTLIER) cc_final: 0.8200 (tm-30) REVERT: CV 5 TYR cc_start: 0.9118 (OUTLIER) cc_final: 0.8788 (m-10) REVERT: CW 2 LYS cc_start: 0.9466 (OUTLIER) cc_final: 0.9044 (mtmm) REVERT: CW 4 LYS cc_start: 0.9678 (ttmm) cc_final: 0.8987 (ttpp) REVERT: CX 2 GLU cc_start: 0.9205 (pm20) cc_final: 0.8621 (pm20) REVERT: CX 4 GLU cc_start: 0.9239 (OUTLIER) cc_final: 0.7858 (tm-30) REVERT: CX 5 TYR cc_start: 0.9047 (m-10) cc_final: 0.8612 (m-80) REVERT: CY 5 LYS cc_start: 0.9552 (mmmm) cc_final: 0.9274 (mmmm) REVERT: C0 2 LYS cc_start: 0.9515 (OUTLIER) cc_final: 0.9041 (ptpp) REVERT: C0 4 LYS cc_start: 0.9630 (tttm) cc_final: 0.8694 (tmmt) REVERT: C0 5 LYS cc_start: 0.9482 (OUTLIER) cc_final: 0.9237 (tppp) REVERT: C1 4 GLU cc_start: 0.9189 (OUTLIER) cc_final: 0.7538 (tm-30) REVERT: C1 7 TYR cc_start: 0.9497 (OUTLIER) cc_final: 0.8560 (m-80) REVERT: C2 2 LYS cc_start: 0.9413 (OUTLIER) cc_final: 0.9064 (mtmm) REVERT: C3 4 GLU cc_start: 0.9368 (OUTLIER) cc_final: 0.8183 (tm-30) REVERT: C4 2 LYS cc_start: 0.9598 (OUTLIER) cc_final: 0.9268 (ptpp) REVERT: C4 5 LYS cc_start: 0.9513 (OUTLIER) cc_final: 0.9052 (tppt) REVERT: C5 3 TYR cc_start: 0.9402 (OUTLIER) cc_final: 0.9073 (t80) REVERT: C5 4 GLU cc_start: 0.9338 (OUTLIER) cc_final: 0.8122 (tm-30) REVERT: C6 2 LYS cc_start: 0.9513 (OUTLIER) cc_final: 0.8949 (ptpp) REVERT: C6 4 LYS cc_start: 0.9385 (OUTLIER) cc_final: 0.8699 (ttpp) REVERT: C7 4 GLU cc_start: 0.9319 (OUTLIER) cc_final: 0.8115 (tm-30) REVERT: C8 2 LYS cc_start: 0.9414 (OUTLIER) cc_final: 0.8900 (mtmm) REVERT: C8 3 LYS cc_start: 0.9290 (OUTLIER) cc_final: 0.8219 (ttmm) REVERT: C9 2 GLU cc_start: 0.9382 (OUTLIER) cc_final: 0.8034 (pm20) REVERT: C9 4 GLU cc_start: 0.9323 (OUTLIER) cc_final: 0.8578 (tm-30) REVERT: DA 2 LYS cc_start: 0.9577 (OUTLIER) cc_final: 0.8883 (mtmm) REVERT: DA 4 LYS cc_start: 0.9604 (ttmm) cc_final: 0.9052 (ttpp) REVERT: DB 2 GLU cc_start: 0.9153 (pm20) cc_final: 0.8887 (pm20) REVERT: DC 2 LYS cc_start: 0.9392 (mtpp) cc_final: 0.9117 (mtmm) REVERT: DC 4 LYS cc_start: 0.9657 (tttm) cc_final: 0.9132 (tptm) REVERT: DD 4 GLU cc_start: 0.9402 (OUTLIER) cc_final: 0.8248 (tm-30) REVERT: DE 2 LYS cc_start: 0.9500 (OUTLIER) cc_final: 0.8993 (ptpp) REVERT: DF 2 GLU cc_start: 0.9266 (pm20) cc_final: 0.8811 (pm20) REVERT: DF 5 TYR cc_start: 0.9133 (m-10) cc_final: 0.8768 (m-80) REVERT: DG 2 LYS cc_start: 0.9574 (OUTLIER) cc_final: 0.8810 (mtmm) REVERT: DG 4 LYS cc_start: 0.9632 (ttmm) cc_final: 0.8976 (ttpp) REVERT: DH 2 GLU cc_start: 0.9241 (OUTLIER) cc_final: 0.8654 (pm20) REVERT: DH 4 GLU cc_start: 0.9282 (OUTLIER) cc_final: 0.8093 (tm-30) REVERT: DI 2 LYS cc_start: 0.9466 (OUTLIER) cc_final: 0.9120 (mtmm) REVERT: DI 5 LYS cc_start: 0.9273 (mmmm) cc_final: 0.9062 (mmmm) REVERT: DJ 2 GLU cc_start: 0.9364 (OUTLIER) cc_final: 0.8386 (pm20) REVERT: DJ 4 GLU cc_start: 0.9279 (OUTLIER) cc_final: 0.8592 (tm-30) REVERT: DJ 5 TYR cc_start: 0.9298 (t80) cc_final: 0.8474 (t80) REVERT: DJ 7 TYR cc_start: 0.9560 (OUTLIER) cc_final: 0.8440 (m-80) REVERT: DK 2 LYS cc_start: 0.9669 (OUTLIER) cc_final: 0.9000 (ptpp) REVERT: DK 4 LYS cc_start: 0.9580 (tttm) cc_final: 0.9271 (tptm) REVERT: DL 2 GLU cc_start: 0.9302 (pm20) cc_final: 0.8981 (pm20) REVERT: DL 3 TYR cc_start: 0.9348 (OUTLIER) cc_final: 0.8713 (t80) REVERT: DL 4 GLU cc_start: 0.9331 (OUTLIER) cc_final: 0.7963 (tm-30) REVERT: DM 2 LYS cc_start: 0.9498 (OUTLIER) cc_final: 0.9162 (ptpp) REVERT: DM 4 LYS cc_start: 0.9550 (tttm) cc_final: 0.8871 (tptt) REVERT: DM 5 LYS cc_start: 0.9338 (OUTLIER) cc_final: 0.9049 (mmmm) REVERT: DN 2 GLU cc_start: 0.9195 (OUTLIER) cc_final: 0.8984 (pm20) REVERT: DQ 2 LYS cc_start: 0.9511 (OUTLIER) cc_final: 0.8966 (mtmm) REVERT: DQ 4 LYS cc_start: 0.9537 (OUTLIER) cc_final: 0.8901 (ttpp) REVERT: DR 2 GLU cc_start: 0.9252 (OUTLIER) cc_final: 0.8619 (pm20) REVERT: DR 4 GLU cc_start: 0.9337 (OUTLIER) cc_final: 0.7709 (tm-30) REVERT: DR 5 TYR cc_start: 0.8939 (m-10) cc_final: 0.8738 (m-80) REVERT: DR 6 GLU cc_start: 0.9324 (tm-30) cc_final: 0.8757 (tm-30) REVERT: DR 7 TYR cc_start: 0.9530 (OUTLIER) cc_final: 0.8344 (m-80) REVERT: DS 2 LYS cc_start: 0.9455 (OUTLIER) cc_final: 0.9057 (mtmm) REVERT: DS 4 LYS cc_start: 0.9596 (ttmm) cc_final: 0.9259 (ttmm) REVERT: DS 5 LYS cc_start: 0.8753 (mtmm) cc_final: 0.8500 (mtmm) REVERT: DU 2 LYS cc_start: 0.9506 (OUTLIER) cc_final: 0.9221 (ptpp) REVERT: DU 4 LYS cc_start: 0.9448 (ttmm) cc_final: 0.8799 (ttpp) REVERT: DV 2 GLU cc_start: 0.9248 (pm20) cc_final: 0.8836 (pm20) REVERT: DV 4 GLU cc_start: 0.9234 (OUTLIER) cc_final: 0.8793 (tm-30) REVERT: DV 5 TYR cc_start: 0.9018 (m-10) cc_final: 0.8719 (m-80) REVERT: DW 2 LYS cc_start: 0.9425 (OUTLIER) cc_final: 0.8997 (ptpp) REVERT: DX 4 GLU cc_start: 0.9425 (OUTLIER) cc_final: 0.8122 (tm-30) REVERT: DY 2 LYS cc_start: 0.9232 (mtpp) cc_final: 0.8972 (mmmm) REVERT: DZ 2 GLU cc_start: 0.9319 (OUTLIER) cc_final: 0.8617 (pm20) REVERT: D0 2 LYS cc_start: 0.9447 (mtpp) cc_final: 0.8672 (mtpp) REVERT: D0 4 LYS cc_start: 0.9594 (ttmm) cc_final: 0.8952 (ttpp) REVERT: D2 2 LYS cc_start: 0.9533 (mtpp) cc_final: 0.8930 (mtmm) REVERT: D3 4 GLU cc_start: 0.9335 (OUTLIER) cc_final: 0.8282 (tm-30) REVERT: D3 5 TYR cc_start: 0.8991 (OUTLIER) cc_final: 0.8676 (m-80) REVERT: D4 2 LYS cc_start: 0.9547 (OUTLIER) cc_final: 0.9026 (ptpp) REVERT: D5 2 GLU cc_start: 0.9300 (pm20) cc_final: 0.8754 (pm20) REVERT: D5 3 TYR cc_start: 0.9095 (OUTLIER) cc_final: 0.8096 (t80) REVERT: D5 5 TYR cc_start: 0.9017 (m-10) cc_final: 0.8331 (m-80) REVERT: D5 7 TYR cc_start: 0.9526 (OUTLIER) cc_final: 0.8715 (m-80) REVERT: D6 2 LYS cc_start: 0.9158 (OUTLIER) cc_final: 0.8725 (mtmm) REVERT: D6 5 LYS cc_start: 0.9616 (OUTLIER) cc_final: 0.9192 (tppp) REVERT: D9 7 TYR cc_start: 0.9591 (OUTLIER) cc_final: 0.8857 (m-80) REVERT: EA 2 LYS cc_start: 0.9408 (OUTLIER) cc_final: 0.8927 (mtmm) REVERT: EA 3 LYS cc_start: 0.9554 (OUTLIER) cc_final: 0.9113 (ttmm) REVERT: EA 4 LYS cc_start: 0.9705 (OUTLIER) cc_final: 0.8952 (ttpp) REVERT: EB 4 GLU cc_start: 0.9429 (OUTLIER) cc_final: 0.7905 (tm-30) REVERT: EC 2 LYS cc_start: 0.9402 (mtpp) cc_final: 0.9156 (mtmm) REVERT: EC 4 LYS cc_start: 0.9617 (tttm) cc_final: 0.9014 (ttpp) REVERT: ED 2 GLU cc_start: 0.9233 (OUTLIER) cc_final: 0.8932 (pm20) REVERT: EF 4 GLU cc_start: 0.9315 (OUTLIER) cc_final: 0.8489 (tm-30) REVERT: EF 7 TYR cc_start: 0.9580 (OUTLIER) cc_final: 0.8659 (m-80) REVERT: EG 2 LYS cc_start: 0.9522 (OUTLIER) cc_final: 0.9038 (mtmm) REVERT: EH 4 GLU cc_start: 0.9360 (OUTLIER) cc_final: 0.8021 (tm-30) REVERT: EH 6 GLU cc_start: 0.9271 (tm-30) cc_final: 0.8741 (tm-30) REVERT: EH 7 TYR cc_start: 0.9486 (OUTLIER) cc_final: 0.8535 (m-80) REVERT: EJ 7 TYR cc_start: 0.9579 (OUTLIER) cc_final: 0.8384 (m-80) REVERT: EK 4 LYS cc_start: 0.9565 (OUTLIER) cc_final: 0.8922 (ptmm) REVERT: EL 2 GLU cc_start: 0.9160 (OUTLIER) cc_final: 0.8449 (pm20) REVERT: EL 4 GLU cc_start: 0.9505 (OUTLIER) cc_final: 0.8271 (tm-30) REVERT: EL 7 TYR cc_start: 0.9576 (OUTLIER) cc_final: 0.8490 (m-80) REVERT: EM 2 LYS cc_start: 0.9480 (OUTLIER) cc_final: 0.9151 (ptpp) REVERT: EM 4 LYS cc_start: 0.9569 (tttm) cc_final: 0.9045 (ttpp) REVERT: EN 2 GLU cc_start: 0.9170 (OUTLIER) cc_final: 0.8683 (pm20) REVERT: EN 4 GLU cc_start: 0.9277 (OUTLIER) cc_final: 0.7976 (tm-30) REVERT: EN 7 TYR cc_start: 0.9470 (OUTLIER) cc_final: 0.8577 (m-80) REVERT: EO 2 LYS cc_start: 0.9366 (OUTLIER) cc_final: 0.9017 (mtmm) REVERT: EO 4 LYS cc_start: 0.9526 (ttmm) cc_final: 0.8939 (ttmm) REVERT: EP 2 GLU cc_start: 0.9279 (pm20) cc_final: 0.8698 (pm20) REVERT: EP 4 GLU cc_start: 0.9317 (OUTLIER) cc_final: 0.8315 (tm-30) REVERT: EQ 2 LYS cc_start: 0.9285 (OUTLIER) cc_final: 0.9036 (ptpp) REVERT: EQ 4 LYS cc_start: 0.9666 (tttm) cc_final: 0.8539 (tmmt) REVERT: ER 4 GLU cc_start: 0.9335 (OUTLIER) cc_final: 0.8088 (tm-30) REVERT: ES 2 LYS cc_start: 0.9451 (OUTLIER) cc_final: 0.9160 (mtmm) REVERT: ET 2 GLU cc_start: 0.9252 (OUTLIER) cc_final: 0.8873 (pm20) REVERT: ET 4 GLU cc_start: 0.9313 (OUTLIER) cc_final: 0.8021 (tm-30) REVERT: EU 2 LYS cc_start: 0.9496 (OUTLIER) cc_final: 0.9005 (ptpp) REVERT: EU 5 LYS cc_start: 0.9443 (mmmm) cc_final: 0.9197 (mmmm) REVERT: EV 2 GLU cc_start: 0.9188 (OUTLIER) cc_final: 0.8454 (pm20) REVERT: EV 4 GLU cc_start: 0.9346 (OUTLIER) cc_final: 0.7713 (tm-30) REVERT: EV 7 TYR cc_start: 0.9435 (OUTLIER) cc_final: 0.8475 (m-80) REVERT: EW 2 LYS cc_start: 0.9339 (OUTLIER) cc_final: 0.8815 (mtmm) REVERT: EW 4 LYS cc_start: 0.9643 (tttm) cc_final: 0.9089 (tptm) REVERT: EW 5 LYS cc_start: 0.9569 (OUTLIER) cc_final: 0.9324 (tppp) REVERT: EW 6 LYS cc_start: 0.8794 (tptm) cc_final: 0.8424 (tptt) REVERT: EY 5 LYS cc_start: 0.9563 (OUTLIER) cc_final: 0.9163 (tppp) REVERT: EZ 2 GLU cc_start: 0.9222 (OUTLIER) cc_final: 0.8510 (pm20) REVERT: EZ 4 GLU cc_start: 0.9418 (OUTLIER) cc_final: 0.8052 (tm-30) REVERT: E0 2 LYS cc_start: 0.9453 (OUTLIER) cc_final: 0.8820 (ptpp) REVERT: E0 4 LYS cc_start: 0.9511 (OUTLIER) cc_final: 0.9267 (tppp) REVERT: E1 4 GLU cc_start: 0.9250 (OUTLIER) cc_final: 0.7923 (tm-30) REVERT: E2 2 LYS cc_start: 0.9377 (OUTLIER) cc_final: 0.9025 (mtmm) REVERT: E3 4 GLU cc_start: 0.9343 (OUTLIER) cc_final: 0.8193 (tm-30) REVERT: E4 4 LYS cc_start: 0.9618 (ttmm) cc_final: 0.9269 (tppt) REVERT: E5 4 GLU cc_start: 0.9146 (OUTLIER) cc_final: 0.8131 (tm-30) REVERT: E6 4 LYS cc_start: 0.5262 (OUTLIER) cc_final: 0.4687 (mmmt) REVERT: E6 6 LYS cc_start: 0.8869 (OUTLIER) cc_final: 0.8515 (tptt) REVERT: E7 4 GLU cc_start: 0.9407 (OUTLIER) cc_final: 0.8201 (tm-30) outliers start: 475 outliers final: 171 residues processed: 827 average time/residue: 0.5432 time to fit residues: 595.8482 Evaluate side-chains 972 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 433 poor density : 539 time to evaluate : 2.433 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 7 LYS Chi-restraints excluded: chain C residue 3 TYR Chi-restraints excluded: chain C residue 4 GLU Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain C residue 7 TYR Chi-restraints excluded: chain A residue 2 LYS Chi-restraints excluded: chain A residue 5 LYS Chi-restraints excluded: chain A residue 6 LYS Chi-restraints excluded: chain A residue 7 LYS Chi-restraints excluded: chain D residue 2 GLU Chi-restraints excluded: chain D residue 4 GLU Chi-restraints excluded: chain D residue 7 TYR Chi-restraints excluded: chain E residue 5 LYS Chi-restraints excluded: chain F residue 7 TYR Chi-restraints excluded: chain G residue 2 LYS Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 6 LYS Chi-restraints excluded: chain H residue 2 GLU Chi-restraints excluded: chain H residue 4 GLU Chi-restraints excluded: chain H residue 7 TYR Chi-restraints excluded: chain J residue 3 TYR Chi-restraints excluded: chain K residue 5 LYS Chi-restraints excluded: chain L residue 2 GLU Chi-restraints excluded: chain L residue 7 TYR Chi-restraints excluded: chain M residue 7 LYS Chi-restraints excluded: chain N residue 2 GLU Chi-restraints excluded: chain N residue 3 TYR Chi-restraints excluded: chain O residue 5 LYS Chi-restraints excluded: chain P residue 2 GLU Chi-restraints excluded: chain P residue 4 GLU Chi-restraints excluded: chain Q residue 2 LYS Chi-restraints excluded: chain R residue 3 TYR Chi-restraints excluded: chain R residue 4 GLU Chi-restraints excluded: chain R residue 7 TYR Chi-restraints excluded: chain S residue 5 LYS Chi-restraints excluded: chain T residue 4 GLU Chi-restraints excluded: chain T residue 7 TYR Chi-restraints excluded: chain U residue 2 LYS Chi-restraints excluded: chain U residue 5 LYS Chi-restraints excluded: chain X residue 3 TYR Chi-restraints excluded: chain X residue 4 GLU Chi-restraints excluded: chain Y residue 2 LYS Chi-restraints excluded: chain Z residue 2 GLU Chi-restraints excluded: chain Z residue 7 TYR Chi-restraints excluded: chain 0 residue 6 LYS Chi-restraints excluded: chain 1 residue 3 TYR Chi-restraints excluded: chain 1 residue 4 GLU Chi-restraints excluded: chain 3 residue 2 GLU Chi-restraints excluded: chain 3 residue 3 TYR Chi-restraints excluded: chain 3 residue 4 GLU Chi-restraints excluded: chain 3 residue 7 TYR Chi-restraints excluded: chain 7 residue 4 GLU Chi-restraints excluded: chain 7 residue 5 TYR Chi-restraints excluded: chain 8 residue 5 LYS Chi-restraints excluded: chain 9 residue 4 GLU Chi-restraints excluded: chain a residue 5 LYS Chi-restraints excluded: chain b residue 4 GLU Chi-restraints excluded: chain b residue 7 TYR Chi-restraints excluded: chain e residue 5 LYS Chi-restraints excluded: chain f residue 7 TYR Chi-restraints excluded: chain g residue 6 LYS Chi-restraints excluded: chain h residue 4 GLU Chi-restraints excluded: chain j residue 3 TYR Chi-restraints excluded: chain j residue 4 GLU Chi-restraints excluded: chain k residue 5 LYS Chi-restraints excluded: chain k residue 6 LYS Chi-restraints excluded: chain l residue 4 GLU Chi-restraints excluded: chain m residue 6 LYS Chi-restraints excluded: chain n residue 3 TYR Chi-restraints excluded: chain n residue 7 TYR Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain p residue 2 GLU Chi-restraints excluded: chain p residue 4 GLU Chi-restraints excluded: chain p residue 7 TYR Chi-restraints excluded: chain q residue 4 LYS Chi-restraints excluded: chain q residue 6 LYS Chi-restraints excluded: chain r residue 3 TYR Chi-restraints excluded: chain s residue 7 LYS Chi-restraints excluded: chain t residue 3 TYR Chi-restraints excluded: chain t residue 7 TYR Chi-restraints excluded: chain u residue 6 LYS Chi-restraints excluded: chain v residue 4 GLU Chi-restraints excluded: chain w residue 5 LYS Chi-restraints excluded: chain x residue 4 GLU Chi-restraints excluded: chain y residue 2 LYS Chi-restraints excluded: chain y residue 5 LYS Chi-restraints excluded: chain y residue 7 LYS Chi-restraints excluded: chain z residue 2 GLU Chi-restraints excluded: chain z residue 4 GLU Chi-restraints excluded: chain AA residue 2 LYS Chi-restraints excluded: chain AA residue 5 LYS Chi-restraints excluded: chain AB residue 2 GLU Chi-restraints excluded: chain AB residue 4 GLU Chi-restraints excluded: chain AC residue 5 LYS Chi-restraints excluded: chain AD residue 3 TYR Chi-restraints excluded: chain AD residue 4 GLU Chi-restraints excluded: chain AE residue 2 LYS Chi-restraints excluded: chain AF residue 2 GLU Chi-restraints excluded: chain AG residue 5 LYS Chi-restraints excluded: chain AH residue 3 TYR Chi-restraints excluded: chain AH residue 4 GLU Chi-restraints excluded: chain AH residue 5 TYR Chi-restraints excluded: chain AI residue 6 LYS Chi-restraints excluded: chain AJ residue 4 GLU Chi-restraints excluded: chain AJ residue 7 TYR Chi-restraints excluded: chain AK residue 2 LYS Chi-restraints excluded: chain AK residue 6 LYS Chi-restraints excluded: chain AL residue 4 GLU Chi-restraints excluded: chain AL residue 6 GLU Chi-restraints excluded: chain AL residue 7 TYR Chi-restraints excluded: chain AM residue 5 LYS Chi-restraints excluded: chain AO residue 5 LYS Chi-restraints excluded: chain AO residue 6 LYS Chi-restraints excluded: chain AP residue 2 GLU Chi-restraints excluded: chain AR residue 4 GLU Chi-restraints excluded: chain AS residue 5 LYS Chi-restraints excluded: chain AS residue 6 LYS Chi-restraints excluded: chain AT residue 4 GLU Chi-restraints excluded: chain AT residue 7 TYR Chi-restraints excluded: chain AU residue 2 LYS Chi-restraints excluded: chain AU residue 5 LYS Chi-restraints excluded: chain AU residue 6 LYS Chi-restraints excluded: chain AU residue 7 LYS Chi-restraints excluded: chain AV residue 3 TYR Chi-restraints excluded: chain AV residue 7 TYR Chi-restraints excluded: chain AX residue 4 GLU Chi-restraints excluded: chain AY residue 2 LYS Chi-restraints excluded: chain AY residue 5 LYS Chi-restraints excluded: chain AZ residue 3 TYR Chi-restraints excluded: chain AZ residue 4 GLU Chi-restraints excluded: chain A0 residue 2 LYS Chi-restraints excluded: chain A0 residue 5 LYS Chi-restraints excluded: chain A1 residue 4 GLU Chi-restraints excluded: chain A1 residue 7 TYR Chi-restraints excluded: chain A2 residue 5 LYS Chi-restraints excluded: chain A2 residue 6 LYS Chi-restraints excluded: chain A2 residue 7 LYS Chi-restraints excluded: chain A3 residue 4 GLU Chi-restraints excluded: chain A3 residue 7 TYR Chi-restraints excluded: chain A4 residue 6 LYS Chi-restraints excluded: chain A5 residue 3 TYR Chi-restraints excluded: chain A6 residue 5 LYS Chi-restraints excluded: chain A7 residue 4 GLU Chi-restraints excluded: chain A8 residue 6 LYS Chi-restraints excluded: chain A9 residue 3 TYR Chi-restraints excluded: chain A9 residue 5 TYR Chi-restraints excluded: chain A9 residue 7 TYR Chi-restraints excluded: chain BA residue 2 LYS Chi-restraints excluded: chain BA residue 5 LYS Chi-restraints excluded: chain BB residue 2 GLU Chi-restraints excluded: chain BB residue 4 GLU Chi-restraints excluded: chain BC residue 5 LYS Chi-restraints excluded: chain BD residue 4 GLU Chi-restraints excluded: chain BE residue 2 LYS Chi-restraints excluded: chain BE residue 5 LYS Chi-restraints excluded: chain BF residue 4 GLU Chi-restraints excluded: chain BG residue 2 LYS Chi-restraints excluded: chain BG residue 5 LYS Chi-restraints excluded: chain BG residue 7 LYS Chi-restraints excluded: chain BI residue 6 LYS Chi-restraints excluded: chain BJ residue 3 TYR Chi-restraints excluded: chain BJ residue 4 GLU Chi-restraints excluded: chain BK residue 2 LYS Chi-restraints excluded: chain BK residue 5 LYS Chi-restraints excluded: chain BK residue 7 LYS Chi-restraints excluded: chain BL residue 3 TYR Chi-restraints excluded: chain BL residue 4 GLU Chi-restraints excluded: chain BL residue 7 TYR Chi-restraints excluded: chain BM residue 7 LYS Chi-restraints excluded: chain BN residue 4 GLU Chi-restraints excluded: chain BP residue 4 GLU Chi-restraints excluded: chain BP residue 7 TYR Chi-restraints excluded: chain BQ residue 2 LYS Chi-restraints excluded: chain BQ residue 5 LYS Chi-restraints excluded: chain BQ residue 7 LYS Chi-restraints excluded: chain BR residue 3 TYR Chi-restraints excluded: chain BR residue 4 GLU Chi-restraints excluded: chain BS residue 2 LYS Chi-restraints excluded: chain BS residue 6 LYS Chi-restraints excluded: chain BT residue 2 GLU Chi-restraints excluded: chain BT residue 4 GLU Chi-restraints excluded: chain BT residue 7 TYR Chi-restraints excluded: chain BU residue 6 LYS Chi-restraints excluded: chain BV residue 3 TYR Chi-restraints excluded: chain BV residue 7 TYR Chi-restraints excluded: chain BW residue 2 LYS Chi-restraints excluded: chain BW residue 4 LYS Chi-restraints excluded: chain BW residue 5 LYS Chi-restraints excluded: chain BW residue 7 LYS Chi-restraints excluded: chain BX residue 2 GLU Chi-restraints excluded: chain BX residue 4 GLU Chi-restraints excluded: chain BX residue 7 TYR Chi-restraints excluded: chain BY residue 2 LYS Chi-restraints excluded: chain BY residue 5 LYS Chi-restraints excluded: chain BZ residue 2 GLU Chi-restraints excluded: chain B0 residue 2 LYS Chi-restraints excluded: chain B0 residue 4 LYS Chi-restraints excluded: chain B1 residue 2 GLU Chi-restraints excluded: chain B1 residue 4 GLU Chi-restraints excluded: chain B1 residue 5 TYR Chi-restraints excluded: chain B2 residue 2 LYS Chi-restraints excluded: chain B3 residue 3 TYR Chi-restraints excluded: chain B3 residue 5 TYR Chi-restraints excluded: chain B3 residue 7 TYR Chi-restraints excluded: chain B4 residue 2 LYS Chi-restraints excluded: chain B5 residue 2 GLU Chi-restraints excluded: chain B5 residue 4 GLU Chi-restraints excluded: chain B5 residue 7 TYR Chi-restraints excluded: chain B6 residue 2 LYS Chi-restraints excluded: chain B6 residue 3 LYS Chi-restraints excluded: chain B7 residue 2 GLU Chi-restraints excluded: chain B7 residue 3 TYR Chi-restraints excluded: chain B7 residue 5 TYR Chi-restraints excluded: chain B7 residue 7 TYR Chi-restraints excluded: chain B8 residue 2 LYS Chi-restraints excluded: chain B9 residue 2 GLU Chi-restraints excluded: chain B9 residue 4 GLU Chi-restraints excluded: chain CA residue 2 LYS Chi-restraints excluded: chain CB residue 2 GLU Chi-restraints excluded: chain CB residue 3 TYR Chi-restraints excluded: chain CB residue 5 TYR Chi-restraints excluded: chain CB residue 7 TYR Chi-restraints excluded: chain CC residue 2 LYS Chi-restraints excluded: chain CD residue 3 TYR Chi-restraints excluded: chain CD residue 4 GLU Chi-restraints excluded: chain CD residue 7 TYR Chi-restraints excluded: chain CE residue 2 LYS Chi-restraints excluded: chain CE residue 5 LYS Chi-restraints excluded: chain CF residue 2 GLU Chi-restraints excluded: chain CG residue 2 LYS Chi-restraints excluded: chain CG residue 5 LYS Chi-restraints excluded: chain CH residue 4 GLU Chi-restraints excluded: chain CH residue 7 TYR Chi-restraints excluded: chain CI residue 4 LYS Chi-restraints excluded: chain CI residue 5 LYS Chi-restraints excluded: chain CJ residue 2 GLU Chi-restraints excluded: chain CJ residue 7 TYR Chi-restraints excluded: chain CK residue 2 LYS Chi-restraints excluded: chain CL residue 3 TYR Chi-restraints excluded: chain CL residue 4 GLU Chi-restraints excluded: chain CL residue 5 TYR Chi-restraints excluded: chain CL residue 7 TYR Chi-restraints excluded: chain CM residue 2 LYS Chi-restraints excluded: chain CM residue 4 LYS Chi-restraints excluded: chain CM residue 6 LYS Chi-restraints excluded: chain CN residue 2 GLU Chi-restraints excluded: chain CN residue 3 TYR Chi-restraints excluded: chain CN residue 4 GLU Chi-restraints excluded: chain CN residue 7 TYR Chi-restraints excluded: chain CO residue 2 LYS Chi-restraints excluded: chain CO residue 3 LYS Chi-restraints excluded: chain CO residue 5 LYS Chi-restraints excluded: chain CP residue 2 GLU Chi-restraints excluded: chain CQ residue 2 LYS Chi-restraints excluded: chain CQ residue 5 LYS Chi-restraints excluded: chain CR residue 4 GLU Chi-restraints excluded: chain CS residue 2 LYS Chi-restraints excluded: chain CS residue 4 LYS Chi-restraints excluded: chain CT residue 4 GLU Chi-restraints excluded: chain CU residue 2 LYS Chi-restraints excluded: chain CV residue 3 TYR Chi-restraints excluded: chain CV residue 4 GLU Chi-restraints excluded: chain CV residue 5 TYR Chi-restraints excluded: chain CW residue 2 LYS Chi-restraints excluded: chain CX residue 3 TYR Chi-restraints excluded: chain CX residue 4 GLU Chi-restraints excluded: chain CZ residue 7 TYR Chi-restraints excluded: chain C0 residue 2 LYS Chi-restraints excluded: chain C0 residue 5 LYS Chi-restraints excluded: chain C1 residue 3 TYR Chi-restraints excluded: chain C1 residue 4 GLU Chi-restraints excluded: chain C1 residue 7 TYR Chi-restraints excluded: chain C2 residue 2 LYS Chi-restraints excluded: chain C3 residue 4 GLU Chi-restraints excluded: chain C3 residue 5 TYR Chi-restraints excluded: chain C4 residue 2 LYS Chi-restraints excluded: chain C4 residue 5 LYS Chi-restraints excluded: chain C5 residue 3 TYR Chi-restraints excluded: chain C5 residue 4 GLU Chi-restraints excluded: chain C6 residue 2 LYS Chi-restraints excluded: chain C6 residue 4 LYS Chi-restraints excluded: chain C6 residue 5 LYS Chi-restraints excluded: chain C7 residue 3 TYR Chi-restraints excluded: chain C7 residue 4 GLU Chi-restraints excluded: chain C7 residue 5 TYR Chi-restraints excluded: chain C7 residue 7 TYR Chi-restraints excluded: chain C8 residue 2 LYS Chi-restraints excluded: chain C8 residue 3 LYS Chi-restraints excluded: chain C8 residue 5 LYS Chi-restraints excluded: chain C9 residue 2 GLU Chi-restraints excluded: chain C9 residue 4 GLU Chi-restraints excluded: chain C9 residue 7 TYR Chi-restraints excluded: chain DA residue 2 LYS Chi-restraints excluded: chain DA residue 5 LYS Chi-restraints excluded: chain DB residue 3 TYR Chi-restraints excluded: chain DB residue 7 TYR Chi-restraints excluded: chain DC residue 5 LYS Chi-restraints excluded: chain DD residue 3 TYR Chi-restraints excluded: chain DD residue 4 GLU Chi-restraints excluded: chain DD residue 5 TYR Chi-restraints excluded: chain DE residue 2 LYS Chi-restraints excluded: chain DG residue 2 LYS Chi-restraints excluded: chain DH residue 2 GLU Chi-restraints excluded: chain DH residue 3 TYR Chi-restraints excluded: chain DH residue 4 GLU Chi-restraints excluded: chain DH residue 7 TYR Chi-restraints excluded: chain DI residue 2 LYS Chi-restraints excluded: chain DI residue 7 LYS Chi-restraints excluded: chain DJ residue 2 GLU Chi-restraints excluded: chain DJ residue 4 GLU Chi-restraints excluded: chain DJ residue 7 TYR Chi-restraints excluded: chain DK residue 2 LYS Chi-restraints excluded: chain DL residue 3 TYR Chi-restraints excluded: chain DL residue 4 GLU Chi-restraints excluded: chain DL residue 7 TYR Chi-restraints excluded: chain DM residue 2 LYS Chi-restraints excluded: chain DM residue 5 LYS Chi-restraints excluded: chain DN residue 2 GLU Chi-restraints excluded: chain DN residue 3 TYR Chi-restraints excluded: chain DO residue 2 LYS Chi-restraints excluded: chain DP residue 7 TYR Chi-restraints excluded: chain DQ residue 2 LYS Chi-restraints excluded: chain DQ residue 4 LYS Chi-restraints excluded: chain DQ residue 5 LYS Chi-restraints excluded: chain DR residue 2 GLU Chi-restraints excluded: chain DR residue 4 GLU Chi-restraints excluded: chain DR residue 7 TYR Chi-restraints excluded: chain DS residue 2 LYS Chi-restraints excluded: chain DT residue 3 TYR Chi-restraints excluded: chain DT residue 5 TYR Chi-restraints excluded: chain DU residue 2 LYS Chi-restraints excluded: chain DU residue 5 LYS Chi-restraints excluded: chain DV residue 4 GLU Chi-restraints excluded: chain DV residue 7 TYR Chi-restraints excluded: chain DW residue 2 LYS Chi-restraints excluded: chain DW residue 4 LYS Chi-restraints excluded: chain DX residue 3 TYR Chi-restraints excluded: chain DX residue 4 GLU Chi-restraints excluded: chain DX residue 7 TYR Chi-restraints excluded: chain DZ residue 2 GLU Chi-restraints excluded: chain D1 residue 2 GLU Chi-restraints excluded: chain D1 residue 3 TYR Chi-restraints excluded: chain D1 residue 7 TYR Chi-restraints excluded: chain D3 residue 4 GLU Chi-restraints excluded: chain D3 residue 5 TYR Chi-restraints excluded: chain D4 residue 2 LYS Chi-restraints excluded: chain D4 residue 5 LYS Chi-restraints excluded: chain D5 residue 3 TYR Chi-restraints excluded: chain D5 residue 7 TYR Chi-restraints excluded: chain D6 residue 2 LYS Chi-restraints excluded: chain D6 residue 5 LYS Chi-restraints excluded: chain D7 residue 7 TYR Chi-restraints excluded: chain D8 residue 2 LYS Chi-restraints excluded: chain D9 residue 7 TYR Chi-restraints excluded: chain EA residue 2 LYS Chi-restraints excluded: chain EA residue 3 LYS Chi-restraints excluded: chain EA residue 4 LYS Chi-restraints excluded: chain EA residue 5 LYS Chi-restraints excluded: chain EB residue 3 TYR Chi-restraints excluded: chain EB residue 4 GLU Chi-restraints excluded: chain EC residue 6 LYS Chi-restraints excluded: chain ED residue 2 GLU Chi-restraints excluded: chain ED residue 4 GLU Chi-restraints excluded: chain ED residue 7 TYR Chi-restraints excluded: chain EE residue 2 LYS Chi-restraints excluded: chain EF residue 4 GLU Chi-restraints excluded: chain EF residue 7 TYR Chi-restraints excluded: chain EG residue 2 LYS Chi-restraints excluded: chain EG residue 4 LYS Chi-restraints excluded: chain EG residue 5 LYS Chi-restraints excluded: chain EH residue 2 GLU Chi-restraints excluded: chain EH residue 3 TYR Chi-restraints excluded: chain EH residue 4 GLU Chi-restraints excluded: chain EH residue 7 TYR Chi-restraints excluded: chain EI residue 2 LYS Chi-restraints excluded: chain EJ residue 3 TYR Chi-restraints excluded: chain EJ residue 7 TYR Chi-restraints excluded: chain EK residue 4 LYS Chi-restraints excluded: chain EK residue 5 LYS Chi-restraints excluded: chain EL residue 2 GLU Chi-restraints excluded: chain EL residue 3 TYR Chi-restraints excluded: chain EL residue 4 GLU Chi-restraints excluded: chain EL residue 7 TYR Chi-restraints excluded: chain EM residue 2 LYS Chi-restraints excluded: chain EM residue 5 LYS Chi-restraints excluded: chain EN residue 2 GLU Chi-restraints excluded: chain EN residue 4 GLU Chi-restraints excluded: chain EN residue 7 TYR Chi-restraints excluded: chain EO residue 2 LYS Chi-restraints excluded: chain EO residue 5 LYS Chi-restraints excluded: chain EP residue 4 GLU Chi-restraints excluded: chain EQ residue 2 LYS Chi-restraints excluded: chain ER residue 2 GLU Chi-restraints excluded: chain ER residue 4 GLU Chi-restraints excluded: chain ER residue 7 TYR Chi-restraints excluded: chain ES residue 2 LYS Chi-restraints excluded: chain ET residue 2 GLU Chi-restraints excluded: chain ET residue 4 GLU Chi-restraints excluded: chain EU residue 2 LYS Chi-restraints excluded: chain EU residue 4 LYS Chi-restraints excluded: chain EV residue 2 GLU Chi-restraints excluded: chain EV residue 3 TYR Chi-restraints excluded: chain EV residue 4 GLU Chi-restraints excluded: chain EV residue 7 TYR Chi-restraints excluded: chain EW residue 2 LYS Chi-restraints excluded: chain EW residue 5 LYS Chi-restraints excluded: chain EX residue 3 TYR Chi-restraints excluded: chain EX residue 4 GLU Chi-restraints excluded: chain EX residue 7 TYR Chi-restraints excluded: chain EY residue 2 LYS Chi-restraints excluded: chain EY residue 5 LYS Chi-restraints excluded: chain EZ residue 2 GLU Chi-restraints excluded: chain EZ residue 4 GLU Chi-restraints excluded: chain E0 residue 2 LYS Chi-restraints excluded: chain E0 residue 4 LYS Chi-restraints excluded: chain E1 residue 3 TYR Chi-restraints excluded: chain E1 residue 4 GLU Chi-restraints excluded: chain E2 residue 2 LYS Chi-restraints excluded: chain E2 residue 4 LYS Chi-restraints excluded: chain E3 residue 3 TYR Chi-restraints excluded: chain E3 residue 4 GLU Chi-restraints excluded: chain E3 residue 5 TYR Chi-restraints excluded: chain E4 residue 5 LYS Chi-restraints excluded: chain E5 residue 4 GLU Chi-restraints excluded: chain E6 residue 2 LYS Chi-restraints excluded: chain E6 residue 3 LYS Chi-restraints excluded: chain E6 residue 4 LYS Chi-restraints excluded: chain E6 residue 6 LYS Chi-restraints excluded: chain E7 residue 2 GLU Chi-restraints excluded: chain E7 residue 3 TYR Chi-restraints excluded: chain E7 residue 4 GLU Chi-restraints excluded: chain E7 residue 5 TYR Chi-restraints excluded: chain E7 residue 7 TYR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 2.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3252 r_free = 0.3252 target = 0.038343 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3117 r_free = 0.3117 target = 0.035442 restraints weight = 154063.138| |-----------------------------------------------------------------------------| r_work (start): 0.3114 rms_B_bonded: 2.90 r_work: 0.2987 rms_B_bonded: 3.03 restraints_weight: 0.5000 r_work (final): 0.2987 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8863 moved from start: 1.1960 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.090 0.326 22320 Z= 4.081 Angle : 3.828 27.893 29520 Z= 1.732 Chirality : 0.246 0.687 1440 Planarity : 0.015 0.046 2280 Dihedral : 31.666 89.980 2640 Min Nonbonded Distance : 1.912 Molprobity Statistics. All-atom Clashscore : 109.06 Ramachandran Plot: Outliers : 0.21 % Allowed : 48.33 % Favored : 51.46 % Rotamer: Outliers : 32.15 % Allowed : 35.07 % Favored : 32.78 % Cbeta Deviations : 17.08 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 5.50 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -7.53 (0.12), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -5.73 (0.09), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.102 0.012 TYRBB 3 Details of bonding type rmsd covalent geometry : bond 0.09005 (22080) covalent geometry : angle 3.82780 (29520) Misc. bond : bond 0.00788 ( 240) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1000 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 463 poor density : 537 time to evaluate : 2.446 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: C 3 TYR cc_start: 0.9476 (OUTLIER) cc_final: 0.9000 (t80) REVERT: C 4 GLU cc_start: 0.9099 (OUTLIER) cc_final: 0.7619 (tm-30) REVERT: C 6 GLU cc_start: 0.8983 (OUTLIER) cc_final: 0.8687 (tp30) REVERT: A 5 LYS cc_start: 0.5945 (OUTLIER) cc_final: 0.4525 (mmmt) REVERT: A 6 LYS cc_start: 0.9456 (OUTLIER) cc_final: 0.8967 (tptm) REVERT: D 4 GLU cc_start: 0.9369 (OUTLIER) cc_final: 0.9041 (tm-30) REVERT: E 5 LYS cc_start: 0.9141 (OUTLIER) cc_final: 0.8622 (mtmm) REVERT: G 2 LYS cc_start: 0.9777 (OUTLIER) cc_final: 0.8875 (ptmm) REVERT: G 5 LYS cc_start: 0.9324 (OUTLIER) cc_final: 0.8791 (mtmm) REVERT: H 2 GLU cc_start: 0.9192 (OUTLIER) cc_final: 0.8351 (pm20) REVERT: H 4 GLU cc_start: 0.9108 (OUTLIER) cc_final: 0.8224 (tm-30) REVERT: H 5 TYR cc_start: 0.9192 (m-10) cc_final: 0.8712 (m-80) REVERT: J 2 GLU cc_start: 0.9166 (pm20) cc_final: 0.8772 (pm20) REVERT: K 5 LYS cc_start: 0.9029 (OUTLIER) cc_final: 0.8502 (mtmm) REVERT: L 2 GLU cc_start: 0.9245 (OUTLIER) cc_final: 0.8518 (pm20) REVERT: M 7 LYS cc_start: 0.9529 (OUTLIER) cc_final: 0.9109 (tppp) REVERT: N 2 GLU cc_start: 0.9149 (OUTLIER) cc_final: 0.8450 (pm20) REVERT: N 6 GLU cc_start: 0.9228 (tm-30) cc_final: 0.9023 (tm-30) REVERT: O 5 LYS cc_start: 0.8881 (OUTLIER) cc_final: 0.8391 (mtmm) REVERT: P 4 GLU cc_start: 0.9392 (OUTLIER) cc_final: 0.7955 (tm-30) REVERT: P 6 GLU cc_start: 0.9271 (tm-30) cc_final: 0.8843 (tm-30) REVERT: Q 2 LYS cc_start: 0.9751 (OUTLIER) cc_final: 0.9096 (ptmm) REVERT: R 4 GLU cc_start: 0.9281 (OUTLIER) cc_final: 0.7945 (tm-30) REVERT: R 7 TYR cc_start: 0.9465 (OUTLIER) cc_final: 0.9221 (m-80) REVERT: S 5 LYS cc_start: 0.9090 (OUTLIER) cc_final: 0.8720 (mtmm) REVERT: T 2 GLU cc_start: 0.9294 (pm20) cc_final: 0.8999 (pm20) REVERT: T 4 GLU cc_start: 0.9368 (OUTLIER) cc_final: 0.7933 (tm-30) REVERT: U 2 LYS cc_start: 0.9765 (OUTLIER) cc_final: 0.9306 (ptmm) REVERT: U 5 LYS cc_start: 0.8785 (OUTLIER) cc_final: 0.8113 (mtmm) REVERT: V 2 GLU cc_start: 0.9261 (pm20) cc_final: 0.9024 (pm20) REVERT: X 2 GLU cc_start: 0.9149 (pm20) cc_final: 0.8279 (pm20) REVERT: X 4 GLU cc_start: 0.9334 (OUTLIER) cc_final: 0.8415 (tm-30) REVERT: X 6 GLU cc_start: 0.9142 (tm-30) cc_final: 0.8736 (tm-30) REVERT: Y 2 LYS cc_start: 0.9628 (OUTLIER) cc_final: 0.9155 (ptmm) REVERT: Z 2 GLU cc_start: 0.9193 (OUTLIER) cc_final: 0.8549 (pm20) REVERT: Z 7 TYR cc_start: 0.9535 (OUTLIER) cc_final: 0.9113 (t80) REVERT: 1 2 GLU cc_start: 0.9243 (pm20) cc_final: 0.8526 (pm20) REVERT: 1 4 GLU cc_start: 0.9186 (OUTLIER) cc_final: 0.8164 (tm-30) REVERT: 1 6 GLU cc_start: 0.9285 (tm-30) cc_final: 0.9036 (tm-30) REVERT: 3 2 GLU cc_start: 0.9246 (OUTLIER) cc_final: 0.8878 (pm20) REVERT: 3 4 GLU cc_start: 0.9308 (OUTLIER) cc_final: 0.8158 (tm-30) REVERT: 7 4 GLU cc_start: 0.9379 (OUTLIER) cc_final: 0.8233 (tm-30) REVERT: 8 5 LYS cc_start: 0.8790 (OUTLIER) cc_final: 0.8258 (mtmm) REVERT: 9 4 GLU cc_start: 0.9240 (OUTLIER) cc_final: 0.7946 (tm-30) REVERT: a 5 LYS cc_start: 0.9017 (OUTLIER) cc_final: 0.8457 (mtmm) REVERT: b 3 TYR cc_start: 0.9495 (OUTLIER) cc_final: 0.9294 (t80) REVERT: b 4 GLU cc_start: 0.9264 (OUTLIER) cc_final: 0.8028 (tm-30) REVERT: c 6 LYS cc_start: 0.9256 (tptm) cc_final: 0.8925 (tptp) REVERT: e 2 LYS cc_start: 0.9639 (OUTLIER) cc_final: 0.9430 (ptmm) REVERT: e 5 LYS cc_start: 0.8831 (OUTLIER) cc_final: 0.8006 (mtmm) REVERT: f 2 GLU cc_start: 0.9211 (pm20) cc_final: 0.8706 (pm20) REVERT: h 4 GLU cc_start: 0.9360 (OUTLIER) cc_final: 0.8291 (tm-30) REVERT: h 5 TYR cc_start: 0.9166 (m-10) cc_final: 0.8917 (m-10) REVERT: j 2 GLU cc_start: 0.9209 (pm20) cc_final: 0.8868 (pm20) REVERT: j 4 GLU cc_start: 0.9428 (OUTLIER) cc_final: 0.9088 (tm-30) REVERT: k 5 LYS cc_start: 0.8796 (OUTLIER) cc_final: 0.8481 (mmmm) REVERT: l 4 GLU cc_start: 0.9296 (OUTLIER) cc_final: 0.7955 (tm-30) REVERT: o 5 LYS cc_start: 0.8701 (OUTLIER) cc_final: 0.8474 (mtmm) REVERT: p 4 GLU cc_start: 0.9308 (OUTLIER) cc_final: 0.8251 (tm-30) REVERT: p 7 TYR cc_start: 0.9585 (OUTLIER) cc_final: 0.8361 (t80) REVERT: q 6 LYS cc_start: 0.9053 (OUTLIER) cc_final: 0.8762 (tptp) REVERT: r 2 GLU cc_start: 0.9093 (pm20) cc_final: 0.8658 (pm20) REVERT: s 7 LYS cc_start: 0.9126 (OUTLIER) cc_final: 0.8761 (tppt) REVERT: t 4 GLU cc_start: 0.9341 (OUTLIER) cc_final: 0.8206 (tm-30) REVERT: t 7 TYR cc_start: 0.9568 (OUTLIER) cc_final: 0.9117 (t80) REVERT: u 6 LYS cc_start: 0.9071 (OUTLIER) cc_final: 0.8745 (tptp) REVERT: v 4 GLU cc_start: 0.9307 (OUTLIER) cc_final: 0.8214 (tm-30) REVERT: w 5 LYS cc_start: 0.8888 (OUTLIER) cc_final: 0.8426 (mtmm) REVERT: x 4 GLU cc_start: 0.9137 (OUTLIER) cc_final: 0.8025 (tm-30) REVERT: x 6 GLU cc_start: 0.9246 (tm-30) cc_final: 0.8750 (tm-30) REVERT: y 2 LYS cc_start: 0.9573 (OUTLIER) cc_final: 0.9135 (ptmm) REVERT: y 5 LYS cc_start: 0.9049 (OUTLIER) cc_final: 0.8639 (mtmm) REVERT: z 2 GLU cc_start: 0.9204 (OUTLIER) cc_final: 0.8810 (pm20) REVERT: z 4 GLU cc_start: 0.9292 (OUTLIER) cc_final: 0.8020 (tm-30) REVERT: z 6 GLU cc_start: 0.9251 (tm-30) cc_final: 0.8967 (tm-30) REVERT: AA 2 LYS cc_start: 0.9654 (OUTLIER) cc_final: 0.9122 (ptmm) REVERT: AA 5 LYS cc_start: 0.9011 (OUTLIER) cc_final: 0.8594 (mtmm) REVERT: AB 2 GLU cc_start: 0.9197 (OUTLIER) cc_final: 0.8868 (pm20) REVERT: AB 4 GLU cc_start: 0.9220 (OUTLIER) cc_final: 0.8997 (tm-30) REVERT: AC 5 LYS cc_start: 0.8961 (OUTLIER) cc_final: 0.8402 (mtmm) REVERT: AD 2 GLU cc_start: 0.9175 (pm20) cc_final: 0.8382 (pm20) REVERT: AD 3 TYR cc_start: 0.9422 (OUTLIER) cc_final: 0.8774 (t80) REVERT: AD 4 GLU cc_start: 0.9401 (OUTLIER) cc_final: 0.8383 (tm-30) REVERT: AD 6 GLU cc_start: 0.9218 (tm-30) cc_final: 0.8952 (tm-30) REVERT: AE 2 LYS cc_start: 0.9658 (OUTLIER) cc_final: 0.8656 (ptmm) REVERT: AF 2 GLU cc_start: 0.9170 (OUTLIER) cc_final: 0.8561 (pm20) REVERT: AG 5 LYS cc_start: 0.9007 (OUTLIER) cc_final: 0.8248 (mtmm) REVERT: AH 4 GLU cc_start: 0.9362 (OUTLIER) cc_final: 0.8294 (tm-30) REVERT: AI 6 LYS cc_start: 0.9263 (OUTLIER) cc_final: 0.8879 (tttp) REVERT: AJ 2 GLU cc_start: 0.9187 (pm20) cc_final: 0.8726 (pm20) REVERT: AJ 4 GLU cc_start: 0.9285 (OUTLIER) cc_final: 0.8786 (tm-30) REVERT: AJ 5 TYR cc_start: 0.9174 (m-10) cc_final: 0.8819 (m-10) REVERT: AK 2 LYS cc_start: 0.9725 (OUTLIER) cc_final: 0.9132 (ptmm) REVERT: AL 2 GLU cc_start: 0.9159 (pm20) cc_final: 0.8936 (pm20) REVERT: AL 4 GLU cc_start: 0.9358 (OUTLIER) cc_final: 0.8086 (tm-30) REVERT: AM 5 LYS cc_start: 0.8728 (OUTLIER) cc_final: 0.8308 (mtmm) REVERT: AN 2 GLU cc_start: 0.9215 (pm20) cc_final: 0.8888 (pm20) REVERT: AO 5 LYS cc_start: 0.8999 (OUTLIER) cc_final: 0.8469 (mtmm) REVERT: AO 6 LYS cc_start: 0.9216 (OUTLIER) cc_final: 0.8894 (tptp) REVERT: AP 2 GLU cc_start: 0.9190 (OUTLIER) cc_final: 0.8885 (pm20) REVERT: AR 2 GLU cc_start: 0.9198 (pm20) cc_final: 0.8675 (pm20) REVERT: AR 4 GLU cc_start: 0.9317 (OUTLIER) cc_final: 0.8165 (tm-30) REVERT: AS 5 LYS cc_start: 0.8942 (OUTLIER) cc_final: 0.8435 (mtmm) REVERT: AT 2 GLU cc_start: 0.9281 (pm20) cc_final: 0.8535 (pm20) REVERT: AT 4 GLU cc_start: 0.9251 (OUTLIER) cc_final: 0.8768 (tm-30) REVERT: AT 7 TYR cc_start: 0.9306 (OUTLIER) cc_final: 0.8635 (t80) REVERT: AU 2 LYS cc_start: 0.9731 (OUTLIER) cc_final: 0.9349 (ptmm) REVERT: AU 5 LYS cc_start: 0.9179 (OUTLIER) cc_final: 0.8610 (mtmm) REVERT: AU 6 LYS cc_start: 0.9173 (OUTLIER) cc_final: 0.8899 (tptp) REVERT: AV 6 GLU cc_start: 0.9062 (tm-30) cc_final: 0.8501 (tm-30) REVERT: AX 4 GLU cc_start: 0.9329 (OUTLIER) cc_final: 0.8731 (tm-30) REVERT: AX 6 GLU cc_start: 0.9019 (tm-30) cc_final: 0.8648 (tm-30) REVERT: AY 2 LYS cc_start: 0.9762 (OUTLIER) cc_final: 0.9525 (ptmm) REVERT: AY 5 LYS cc_start: 0.8856 (OUTLIER) cc_final: 0.8511 (mtmm) REVERT: AZ 4 GLU cc_start: 0.9417 (OUTLIER) cc_final: 0.8232 (tm-30) REVERT: A0 2 LYS cc_start: 0.9708 (OUTLIER) cc_final: 0.9415 (ptmm) REVERT: A0 5 LYS cc_start: 0.9011 (OUTLIER) cc_final: 0.8506 (mtmm) REVERT: A1 2 GLU cc_start: 0.9173 (pm20) cc_final: 0.8788 (pm20) REVERT: A1 7 TYR cc_start: 0.9488 (OUTLIER) cc_final: 0.8474 (t80) REVERT: A2 5 LYS cc_start: 0.8936 (OUTLIER) cc_final: 0.8516 (mtmm) REVERT: A2 7 LYS cc_start: 0.9437 (OUTLIER) cc_final: 0.9147 (tppp) REVERT: A3 4 GLU cc_start: 0.9470 (OUTLIER) cc_final: 0.8189 (tm-30) REVERT: A3 5 TYR cc_start: 0.9120 (m-80) cc_final: 0.8442 (m-80) REVERT: A4 6 LYS cc_start: 0.9148 (OUTLIER) cc_final: 0.8819 (tptp) REVERT: A6 5 LYS cc_start: 0.8911 (OUTLIER) cc_final: 0.8485 (mtmm) REVERT: A9 2 GLU cc_start: 0.9154 (pm20) cc_final: 0.8729 (pm20) REVERT: A9 5 TYR cc_start: 0.9231 (OUTLIER) cc_final: 0.8959 (m-80) REVERT: BA 2 LYS cc_start: 0.9712 (OUTLIER) cc_final: 0.9365 (ptmm) REVERT: BA 5 LYS cc_start: 0.8912 (OUTLIER) cc_final: 0.8241 (mtmm) REVERT: BB 2 GLU cc_start: 0.9201 (OUTLIER) cc_final: 0.8677 (pm20) REVERT: BB 4 GLU cc_start: 0.9292 (OUTLIER) cc_final: 0.8324 (tm-30) REVERT: BB 6 GLU cc_start: 0.9036 (tm-30) cc_final: 0.8470 (tm-30) REVERT: BC 5 LYS cc_start: 0.8910 (OUTLIER) cc_final: 0.8305 (mtmm) REVERT: BD 2 GLU cc_start: 0.9323 (pm20) cc_final: 0.9099 (pm20) REVERT: BD 4 GLU cc_start: 0.9328 (OUTLIER) cc_final: 0.8153 (tm-30) REVERT: BE 2 LYS cc_start: 0.9665 (OUTLIER) cc_final: 0.9260 (ptmm) REVERT: BE 5 LYS cc_start: 0.9331 (OUTLIER) cc_final: 0.9080 (mtmm) REVERT: BF 4 GLU cc_start: 0.9508 (OUTLIER) cc_final: 0.8305 (tm-30) REVERT: BF 5 TYR cc_start: 0.9221 (m-10) cc_final: 0.8886 (m-10) REVERT: BG 5 LYS cc_start: 0.9060 (OUTLIER) cc_final: 0.8525 (mtmm) REVERT: BH 2 GLU cc_start: 0.9227 (pm20) cc_final: 0.8736 (pm20) REVERT: BI 6 LYS cc_start: 0.9347 (OUTLIER) cc_final: 0.9142 (tttp) REVERT: BJ 2 GLU cc_start: 0.9260 (pm20) cc_final: 0.8696 (pm20) REVERT: BJ 5 TYR cc_start: 0.9246 (m-10) cc_final: 0.8984 (m-10) REVERT: BK 2 LYS cc_start: 0.9709 (OUTLIER) cc_final: 0.9424 (ptmm) REVERT: BK 5 LYS cc_start: 0.8963 (OUTLIER) cc_final: 0.8690 (mtmm) REVERT: BN 4 GLU cc_start: 0.9459 (OUTLIER) cc_final: 0.8794 (tt0) REVERT: BP 4 GLU cc_start: 0.9359 (OUTLIER) cc_final: 0.7607 (tm-30) REVERT: BP 6 GLU cc_start: 0.9158 (tm-30) cc_final: 0.8582 (tm-30) REVERT: BP 7 TYR cc_start: 0.9358 (OUTLIER) cc_final: 0.8907 (t80) REVERT: BQ 2 LYS cc_start: 0.9609 (OUTLIER) cc_final: 0.9152 (ptmm) REVERT: BQ 5 LYS cc_start: 0.8958 (OUTLIER) cc_final: 0.8554 (mtmm) REVERT: BR 5 TYR cc_start: 0.9076 (m-10) cc_final: 0.8794 (m-10) REVERT: BS 2 LYS cc_start: 0.9657 (OUTLIER) cc_final: 0.9284 (ptmm) REVERT: BT 2 GLU cc_start: 0.9368 (OUTLIER) cc_final: 0.8725 (pm20) REVERT: BT 4 GLU cc_start: 0.9441 (OUTLIER) cc_final: 0.7870 (tm-30) REVERT: BT 5 TYR cc_start: 0.9168 (m-10) cc_final: 0.8858 (m-10) REVERT: BU 6 LYS cc_start: 0.5970 (OUTLIER) cc_final: 0.4950 (tppt) REVERT: BU 7 LYS cc_start: 0.9578 (OUTLIER) cc_final: 0.9223 (tptp) REVERT: BV 7 TYR cc_start: 0.9389 (OUTLIER) cc_final: 0.7606 (p90) REVERT: BW 7 LYS cc_start: 0.8797 (OUTLIER) cc_final: 0.6971 (pttm) REVERT: BX 4 GLU cc_start: 0.9366 (OUTLIER) cc_final: 0.8891 (tm-30) REVERT: BY 4 LYS cc_start: 0.9704 (tttm) cc_final: 0.9267 (ttpp) REVERT: BY 5 LYS cc_start: 0.9085 (OUTLIER) cc_final: 0.8853 (mtmm) REVERT: BZ 2 GLU cc_start: 0.8971 (OUTLIER) cc_final: 0.8548 (pm20) REVERT: BZ 5 TYR cc_start: 0.9152 (m-10) cc_final: 0.8816 (m-10) REVERT: B0 2 LYS cc_start: 0.9627 (OUTLIER) cc_final: 0.9052 (ptpp) REVERT: B0 4 LYS cc_start: 0.9688 (OUTLIER) cc_final: 0.9166 (ptmm) REVERT: B1 2 GLU cc_start: 0.9229 (OUTLIER) cc_final: 0.8806 (pm20) REVERT: B1 4 GLU cc_start: 0.9044 (OUTLIER) cc_final: 0.8120 (tm-30) REVERT: B2 2 LYS cc_start: 0.9508 (OUTLIER) cc_final: 0.9041 (mtmm) REVERT: B2 4 LYS cc_start: 0.9434 (OUTLIER) cc_final: 0.9086 (ttpp) REVERT: B3 2 GLU cc_start: 0.9118 (pm20) cc_final: 0.8730 (pm20) REVERT: B3 5 TYR cc_start: 0.9249 (OUTLIER) cc_final: 0.8732 (t80) REVERT: B4 2 LYS cc_start: 0.9542 (OUTLIER) cc_final: 0.8950 (mtmm) REVERT: B4 4 LYS cc_start: 0.9600 (ttmm) cc_final: 0.9332 (ttmt) REVERT: B5 2 GLU cc_start: 0.9202 (OUTLIER) cc_final: 0.8637 (pm20) REVERT: B5 4 GLU cc_start: 0.9009 (OUTLIER) cc_final: 0.7869 (tm-30) REVERT: B6 2 LYS cc_start: 0.9411 (OUTLIER) cc_final: 0.8943 (mtmm) REVERT: B6 3 LYS cc_start: 0.9489 (OUTLIER) cc_final: 0.8971 (ttmm) REVERT: B6 4 LYS cc_start: 0.9615 (tttm) cc_final: 0.8750 (tmmt) REVERT: B7 2 GLU cc_start: 0.9210 (OUTLIER) cc_final: 0.8363 (pm20) REVERT: B8 4 LYS cc_start: 0.9680 (ttmm) cc_final: 0.9186 (ttpp) REVERT: B9 4 GLU cc_start: 0.9206 (OUTLIER) cc_final: 0.8326 (tm-30) REVERT: CA 2 LYS cc_start: 0.9609 (OUTLIER) cc_final: 0.9088 (mtmm) REVERT: CB 2 GLU cc_start: 0.9290 (OUTLIER) cc_final: 0.8339 (pm20) REVERT: CB 3 TYR cc_start: 0.9447 (OUTLIER) cc_final: 0.9159 (t80) REVERT: CB 5 TYR cc_start: 0.9269 (OUTLIER) cc_final: 0.8215 (t80) REVERT: CB 7 TYR cc_start: 0.9344 (OUTLIER) cc_final: 0.8143 (m-80) REVERT: CC 2 LYS cc_start: 0.9482 (OUTLIER) cc_final: 0.8969 (mtmm) REVERT: CC 4 LYS cc_start: 0.9553 (tttm) cc_final: 0.9135 (ttpp) REVERT: CD 4 GLU cc_start: 0.9382 (OUTLIER) cc_final: 0.8222 (tm-30) REVERT: CE 2 LYS cc_start: 0.9479 (OUTLIER) cc_final: 0.9157 (mtmm) REVERT: CE 4 LYS cc_start: 0.9675 (tttm) cc_final: 0.9038 (tmmt) REVERT: CF 2 GLU cc_start: 0.9273 (OUTLIER) cc_final: 0.8764 (pm20) REVERT: CG 2 LYS cc_start: 0.9436 (OUTLIER) cc_final: 0.9175 (ptpp) REVERT: CG 4 LYS cc_start: 0.9554 (tttm) cc_final: 0.9086 (tptm) REVERT: CJ 2 GLU cc_start: 0.9168 (OUTLIER) cc_final: 0.8539 (pm20) REVERT: CJ 7 TYR cc_start: 0.9565 (OUTLIER) cc_final: 0.8203 (m-80) REVERT: CL 2 GLU cc_start: 0.9240 (pm20) cc_final: 0.8606 (pm20) REVERT: CL 4 GLU cc_start: 0.9238 (OUTLIER) cc_final: 0.8946 (tm-30) REVERT: CM 2 LYS cc_start: 0.9437 (OUTLIER) cc_final: 0.9007 (mtmm) REVERT: CM 4 LYS cc_start: 0.9610 (OUTLIER) cc_final: 0.9174 (ptmm) REVERT: CM 5 LYS cc_start: 0.9271 (mtmm) cc_final: 0.9002 (mtmm) REVERT: CN 2 GLU cc_start: 0.9216 (OUTLIER) cc_final: 0.8967 (pm20) REVERT: CN 4 GLU cc_start: 0.9276 (OUTLIER) cc_final: 0.8232 (tm-30) REVERT: CO 3 LYS cc_start: 0.9286 (OUTLIER) cc_final: 0.8140 (ttmm) REVERT: CP 2 GLU cc_start: 0.9330 (OUTLIER) cc_final: 0.8474 (pm20) REVERT: CQ 2 LYS cc_start: 0.9544 (OUTLIER) cc_final: 0.8855 (mtmm) REVERT: CQ 4 LYS cc_start: 0.9555 (tttm) cc_final: 0.8565 (tmmt) REVERT: CR 4 GLU cc_start: 0.9299 (OUTLIER) cc_final: 0.8148 (tm-30) REVERT: CS 2 LYS cc_start: 0.9439 (OUTLIER) cc_final: 0.8908 (mtmm) REVERT: CT 4 GLU cc_start: 0.9376 (OUTLIER) cc_final: 0.7971 (tm-30) REVERT: CV 3 TYR cc_start: 0.9267 (OUTLIER) cc_final: 0.8639 (t80) REVERT: CV 4 GLU cc_start: 0.9323 (OUTLIER) cc_final: 0.8244 (tm-30) REVERT: CV 5 TYR cc_start: 0.9201 (OUTLIER) cc_final: 0.8899 (m-10) REVERT: CW 2 LYS cc_start: 0.9513 (OUTLIER) cc_final: 0.9087 (mtmm) REVERT: CW 4 LYS cc_start: 0.9672 (ttmm) cc_final: 0.9012 (ttpp) REVERT: CX 2 GLU cc_start: 0.9205 (pm20) cc_final: 0.8546 (pm20) REVERT: CX 4 GLU cc_start: 0.9278 (OUTLIER) cc_final: 0.8052 (tm-30) REVERT: CX 5 TYR cc_start: 0.9131 (OUTLIER) cc_final: 0.8866 (m-80) REVERT: CY 5 LYS cc_start: 0.9542 (mmmm) cc_final: 0.9244 (mmmm) REVERT: CZ 2 GLU cc_start: 0.9225 (OUTLIER) cc_final: 0.8349 (pm20) REVERT: C0 2 LYS cc_start: 0.9554 (OUTLIER) cc_final: 0.9070 (ptpp) REVERT: C0 4 LYS cc_start: 0.9640 (tttm) cc_final: 0.8709 (tmmt) REVERT: C0 5 LYS cc_start: 0.9470 (OUTLIER) cc_final: 0.9230 (tppp) REVERT: C1 2 GLU cc_start: 0.9273 (OUTLIER) cc_final: 0.8893 (pm20) REVERT: C1 4 GLU cc_start: 0.9190 (OUTLIER) cc_final: 0.8042 (tm-30) REVERT: C1 7 TYR cc_start: 0.9528 (OUTLIER) cc_final: 0.8595 (m-80) REVERT: C2 2 LYS cc_start: 0.9469 (OUTLIER) cc_final: 0.9103 (mtmm) REVERT: C3 4 GLU cc_start: 0.9365 (OUTLIER) cc_final: 0.8070 (tm-30) REVERT: C4 2 LYS cc_start: 0.9644 (OUTLIER) cc_final: 0.9235 (ptpp) REVERT: C4 5 LYS cc_start: 0.9491 (OUTLIER) cc_final: 0.9027 (tppt) REVERT: C5 4 GLU cc_start: 0.9349 (OUTLIER) cc_final: 0.8183 (tm-30) REVERT: C6 2 LYS cc_start: 0.9530 (OUTLIER) cc_final: 0.9051 (mtmm) REVERT: C6 4 LYS cc_start: 0.9344 (OUTLIER) cc_final: 0.8678 (ttpp) REVERT: C7 4 GLU cc_start: 0.9326 (OUTLIER) cc_final: 0.8138 (tm-30) REVERT: C8 3 LYS cc_start: 0.9264 (OUTLIER) cc_final: 0.8136 (ttmm) REVERT: C9 2 GLU cc_start: 0.9395 (OUTLIER) cc_final: 0.8057 (pm20) REVERT: C9 4 GLU cc_start: 0.9333 (OUTLIER) cc_final: 0.8605 (tm-30) REVERT: DA 2 LYS cc_start: 0.9587 (OUTLIER) cc_final: 0.8891 (mtmm) REVERT: DA 4 LYS cc_start: 0.9562 (ttmm) cc_final: 0.9056 (ttpp) REVERT: DB 2 GLU cc_start: 0.9138 (pm20) cc_final: 0.8902 (pm20) REVERT: DC 2 LYS cc_start: 0.9383 (mtpp) cc_final: 0.9112 (mtmm) REVERT: DD 4 GLU cc_start: 0.9393 (OUTLIER) cc_final: 0.8249 (tm-30) REVERT: DE 2 LYS cc_start: 0.9523 (OUTLIER) cc_final: 0.9013 (ptpp) REVERT: DF 2 GLU cc_start: 0.9264 (pm20) cc_final: 0.8811 (pm20) REVERT: DF 5 TYR cc_start: 0.9176 (m-10) cc_final: 0.8819 (m-80) REVERT: DG 2 LYS cc_start: 0.9595 (OUTLIER) cc_final: 0.8833 (mtmm) REVERT: DG 4 LYS cc_start: 0.9605 (ttmm) cc_final: 0.9097 (ttpp) REVERT: DH 2 GLU cc_start: 0.9252 (OUTLIER) cc_final: 0.8639 (pm20) REVERT: DH 4 GLU cc_start: 0.9271 (OUTLIER) cc_final: 0.8057 (tm-30) REVERT: DI 2 LYS cc_start: 0.9494 (OUTLIER) cc_final: 0.9134 (mtmm) REVERT: DI 5 LYS cc_start: 0.9261 (mmmm) cc_final: 0.9013 (mmmm) REVERT: DJ 2 GLU cc_start: 0.9351 (OUTLIER) cc_final: 0.8422 (pm20) REVERT: DJ 4 GLU cc_start: 0.9263 (OUTLIER) cc_final: 0.8550 (tm-30) REVERT: DJ 5 TYR cc_start: 0.9356 (t80) cc_final: 0.8528 (t80) REVERT: DJ 7 TYR cc_start: 0.9568 (OUTLIER) cc_final: 0.8446 (m-80) REVERT: DK 2 LYS cc_start: 0.9700 (OUTLIER) cc_final: 0.9043 (ptpp) REVERT: DK 4 LYS cc_start: 0.9605 (tttm) cc_final: 0.9277 (tptm) REVERT: DL 2 GLU cc_start: 0.9284 (pm20) cc_final: 0.8964 (pm20) REVERT: DL 3 TYR cc_start: 0.9469 (OUTLIER) cc_final: 0.8783 (t80) REVERT: DL 4 GLU cc_start: 0.9293 (OUTLIER) cc_final: 0.7951 (tm-30) REVERT: DM 2 LYS cc_start: 0.9526 (OUTLIER) cc_final: 0.9190 (ptpp) REVERT: DM 4 LYS cc_start: 0.9541 (tttm) cc_final: 0.9185 (tttm) REVERT: DN 2 GLU cc_start: 0.9192 (OUTLIER) cc_final: 0.8960 (pm20) REVERT: DQ 2 LYS cc_start: 0.9562 (OUTLIER) cc_final: 0.9019 (mtmm) REVERT: DQ 4 LYS cc_start: 0.9504 (OUTLIER) cc_final: 0.8858 (ttpp) REVERT: DR 2 GLU cc_start: 0.9244 (OUTLIER) cc_final: 0.8608 (pm20) REVERT: DR 4 GLU cc_start: 0.9353 (OUTLIER) cc_final: 0.7682 (tm-30) REVERT: DR 6 GLU cc_start: 0.9319 (tm-30) cc_final: 0.8756 (tm-30) REVERT: DR 7 TYR cc_start: 0.9533 (OUTLIER) cc_final: 0.8340 (m-80) REVERT: DS 2 LYS cc_start: 0.9445 (OUTLIER) cc_final: 0.9063 (mtmm) REVERT: DS 4 LYS cc_start: 0.9587 (ttmm) cc_final: 0.9264 (ttmm) REVERT: DS 5 LYS cc_start: 0.8615 (mtmm) cc_final: 0.8394 (mtmm) REVERT: DT 4 GLU cc_start: 0.9308 (OUTLIER) cc_final: 0.8130 (tm-30) REVERT: DU 2 LYS cc_start: 0.9514 (OUTLIER) cc_final: 0.9120 (ptpp) REVERT: DU 4 LYS cc_start: 0.9384 (ttmm) cc_final: 0.8727 (ttpp) REVERT: DV 2 GLU cc_start: 0.9247 (pm20) cc_final: 0.8836 (pm20) REVERT: DV 4 GLU cc_start: 0.9238 (OUTLIER) cc_final: 0.8773 (tm-30) REVERT: DV 5 TYR cc_start: 0.9062 (m-10) cc_final: 0.8745 (m-80) REVERT: DW 2 LYS cc_start: 0.9448 (OUTLIER) cc_final: 0.8966 (mtmm) REVERT: DX 4 GLU cc_start: 0.9416 (OUTLIER) cc_final: 0.8081 (tm-30) REVERT: DY 2 LYS cc_start: 0.9309 (mtpp) cc_final: 0.8996 (mmmm) REVERT: DZ 2 GLU cc_start: 0.9335 (OUTLIER) cc_final: 0.8648 (pm20) REVERT: D0 2 LYS cc_start: 0.9465 (mtpp) cc_final: 0.8660 (mtpp) REVERT: D0 4 LYS cc_start: 0.9639 (ttmm) cc_final: 0.8899 (ttpp) REVERT: D2 2 LYS cc_start: 0.9560 (mtpp) cc_final: 0.8916 (mtmm) REVERT: D3 4 GLU cc_start: 0.9345 (OUTLIER) cc_final: 0.8257 (tm-30) REVERT: D3 5 TYR cc_start: 0.9064 (OUTLIER) cc_final: 0.8762 (m-80) REVERT: D4 2 LYS cc_start: 0.9584 (OUTLIER) cc_final: 0.9125 (ptpp) REVERT: D5 2 GLU cc_start: 0.9291 (pm20) cc_final: 0.8739 (pm20) REVERT: D5 3 TYR cc_start: 0.9158 (OUTLIER) cc_final: 0.8464 (t80) REVERT: D5 5 TYR cc_start: 0.9048 (m-10) cc_final: 0.8545 (m-80) REVERT: D5 7 TYR cc_start: 0.9548 (OUTLIER) cc_final: 0.8758 (m-80) REVERT: D6 2 LYS cc_start: 0.9227 (OUTLIER) cc_final: 0.8889 (ptpp) REVERT: D6 5 LYS cc_start: 0.9559 (OUTLIER) cc_final: 0.9160 (tppp) REVERT: D7 4 GLU cc_start: 0.9374 (OUTLIER) cc_final: 0.8126 (tm-30) REVERT: D9 2 GLU cc_start: 0.9307 (OUTLIER) cc_final: 0.8962 (pm20) REVERT: D9 7 TYR cc_start: 0.9601 (OUTLIER) cc_final: 0.8933 (m-80) REVERT: EA 2 LYS cc_start: 0.9473 (OUTLIER) cc_final: 0.8948 (mtmm) REVERT: EA 3 LYS cc_start: 0.9470 (OUTLIER) cc_final: 0.9027 (ttmm) REVERT: EA 4 LYS cc_start: 0.9675 (OUTLIER) cc_final: 0.8924 (ttpp) REVERT: EB 4 GLU cc_start: 0.9380 (OUTLIER) cc_final: 0.7843 (tm-30) REVERT: EC 2 LYS cc_start: 0.9423 (mtpp) cc_final: 0.9149 (mtmm) REVERT: EC 4 LYS cc_start: 0.9567 (tttm) cc_final: 0.8971 (ttpp) REVERT: ED 2 GLU cc_start: 0.9225 (OUTLIER) cc_final: 0.8925 (pm20) REVERT: EF 4 GLU cc_start: 0.9326 (OUTLIER) cc_final: 0.8505 (tm-30) REVERT: EF 7 TYR cc_start: 0.9575 (OUTLIER) cc_final: 0.8650 (m-80) REVERT: EG 2 LYS cc_start: 0.9551 (OUTLIER) cc_final: 0.9037 (mtmm) REVERT: EH 4 GLU cc_start: 0.9349 (OUTLIER) cc_final: 0.8004 (tm-30) REVERT: EH 6 GLU cc_start: 0.9269 (tm-30) cc_final: 0.8739 (tm-30) REVERT: EH 7 TYR cc_start: 0.9486 (OUTLIER) cc_final: 0.8546 (m-80) REVERT: EJ 7 TYR cc_start: 0.9592 (t80) cc_final: 0.8370 (m-80) REVERT: EK 4 LYS cc_start: 0.9503 (OUTLIER) cc_final: 0.8884 (ptmm) REVERT: EL 2 GLU cc_start: 0.9185 (OUTLIER) cc_final: 0.8505 (pm20) REVERT: EL 4 GLU cc_start: 0.9468 (OUTLIER) cc_final: 0.8075 (tm-30) REVERT: EL 7 TYR cc_start: 0.9586 (t80) cc_final: 0.8455 (m-80) REVERT: EM 2 LYS cc_start: 0.9543 (OUTLIER) cc_final: 0.9098 (ptpp) REVERT: EM 4 LYS cc_start: 0.9536 (tttm) cc_final: 0.8965 (ttpp) REVERT: EN 2 GLU cc_start: 0.9175 (OUTLIER) cc_final: 0.8713 (pm20) REVERT: EN 4 GLU cc_start: 0.9280 (OUTLIER) cc_final: 0.8001 (tm-30) REVERT: EN 7 TYR cc_start: 0.9488 (OUTLIER) cc_final: 0.8604 (m-80) REVERT: EO 2 LYS cc_start: 0.9394 (OUTLIER) cc_final: 0.8985 (mtmm) REVERT: EO 4 LYS cc_start: 0.9523 (ttmm) cc_final: 0.9011 (ttpp) REVERT: EP 2 GLU cc_start: 0.9279 (pm20) cc_final: 0.8705 (pm20) REVERT: EP 4 GLU cc_start: 0.9327 (OUTLIER) cc_final: 0.8345 (tm-30) REVERT: EQ 2 LYS cc_start: 0.9312 (OUTLIER) cc_final: 0.9009 (ptpp) REVERT: EQ 4 LYS cc_start: 0.9666 (tttm) cc_final: 0.9056 (tptm) REVERT: ER 4 GLU cc_start: 0.9345 (OUTLIER) cc_final: 0.8096 (tm-30) REVERT: ES 2 LYS cc_start: 0.9475 (OUTLIER) cc_final: 0.9156 (mtmm) REVERT: ET 2 GLU cc_start: 0.9257 (OUTLIER) cc_final: 0.8886 (pm20) REVERT: ET 4 GLU cc_start: 0.9318 (OUTLIER) cc_final: 0.8026 (tm-30) REVERT: EU 2 LYS cc_start: 0.9548 (OUTLIER) cc_final: 0.9086 (ptpp) REVERT: EV 2 GLU cc_start: 0.9210 (OUTLIER) cc_final: 0.8451 (pm20) REVERT: EV 4 GLU cc_start: 0.9387 (OUTLIER) cc_final: 0.7719 (tm-30) REVERT: EV 5 TYR cc_start: 0.9164 (m-80) cc_final: 0.8815 (m-80) REVERT: EV 7 TYR cc_start: 0.9456 (OUTLIER) cc_final: 0.8543 (m-80) REVERT: EW 2 LYS cc_start: 0.9443 (OUTLIER) cc_final: 0.8904 (mtmm) REVERT: EW 4 LYS cc_start: 0.9678 (tttm) cc_final: 0.9146 (tptm) REVERT: EW 5 LYS cc_start: 0.9540 (OUTLIER) cc_final: 0.9273 (tppp) REVERT: EW 6 LYS cc_start: 0.8762 (tptm) cc_final: 0.8405 (tptt) REVERT: EY 5 LYS cc_start: 0.9535 (OUTLIER) cc_final: 0.9083 (tppp) REVERT: EZ 2 GLU cc_start: 0.9211 (OUTLIER) cc_final: 0.8502 (pm20) REVERT: EZ 4 GLU cc_start: 0.9391 (OUTLIER) cc_final: 0.8186 (tm-30) REVERT: E0 2 LYS cc_start: 0.9497 (OUTLIER) cc_final: 0.8833 (ptpp) REVERT: E0 4 LYS cc_start: 0.9523 (OUTLIER) cc_final: 0.9294 (tppp) REVERT: E0 5 LYS cc_start: 0.9488 (tppp) cc_final: 0.9280 (tppp) REVERT: E1 4 GLU cc_start: 0.9218 (OUTLIER) cc_final: 0.7956 (tm-30) REVERT: E2 2 LYS cc_start: 0.9415 (OUTLIER) cc_final: 0.9019 (mtmm) REVERT: E3 4 GLU cc_start: 0.9340 (OUTLIER) cc_final: 0.8187 (tm-30) REVERT: E4 4 LYS cc_start: 0.9645 (ttmm) cc_final: 0.9279 (tppt) REVERT: E5 2 GLU cc_start: 0.9335 (OUTLIER) cc_final: 0.8671 (pm20) REVERT: E5 4 GLU cc_start: 0.9108 (OUTLIER) cc_final: 0.8064 (tm-30) REVERT: E6 4 LYS cc_start: 0.5249 (OUTLIER) cc_final: 0.4667 (mmmt) REVERT: E6 6 LYS cc_start: 0.8883 (OUTLIER) cc_final: 0.8494 (tptt) REVERT: E7 4 GLU cc_start: 0.9390 (OUTLIER) cc_final: 0.8173 (tm-30) outliers start: 463 outliers final: 172 residues processed: 821 average time/residue: 0.5576 time to fit residues: 607.5890 Evaluate side-chains 972 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 437 poor density : 535 time to evaluate : 2.103 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 7 LYS Chi-restraints excluded: chain C residue 3 TYR Chi-restraints excluded: chain C residue 4 GLU Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain C residue 7 TYR Chi-restraints excluded: chain A residue 2 LYS Chi-restraints excluded: chain A residue 5 LYS Chi-restraints excluded: chain A residue 6 LYS Chi-restraints excluded: chain A residue 7 LYS Chi-restraints excluded: chain D residue 2 GLU Chi-restraints excluded: chain D residue 4 GLU Chi-restraints excluded: chain D residue 7 TYR Chi-restraints excluded: chain E residue 5 LYS Chi-restraints excluded: chain F residue 7 TYR Chi-restraints excluded: chain G residue 2 LYS Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 6 LYS Chi-restraints excluded: chain H residue 2 GLU Chi-restraints excluded: chain H residue 4 GLU Chi-restraints excluded: chain H residue 7 TYR Chi-restraints excluded: chain J residue 3 TYR Chi-restraints excluded: chain K residue 5 LYS Chi-restraints excluded: chain L residue 2 GLU Chi-restraints excluded: chain L residue 7 TYR Chi-restraints excluded: chain M residue 7 LYS Chi-restraints excluded: chain N residue 2 GLU Chi-restraints excluded: chain O residue 5 LYS Chi-restraints excluded: chain P residue 2 GLU Chi-restraints excluded: chain P residue 4 GLU Chi-restraints excluded: chain Q residue 2 LYS Chi-restraints excluded: chain R residue 4 GLU Chi-restraints excluded: chain R residue 7 TYR Chi-restraints excluded: chain S residue 5 LYS Chi-restraints excluded: chain T residue 4 GLU Chi-restraints excluded: chain T residue 7 TYR Chi-restraints excluded: chain U residue 2 LYS Chi-restraints excluded: chain U residue 5 LYS Chi-restraints excluded: chain X residue 4 GLU Chi-restraints excluded: chain Y residue 2 LYS Chi-restraints excluded: chain Z residue 2 GLU Chi-restraints excluded: chain Z residue 7 TYR Chi-restraints excluded: chain 0 residue 6 LYS Chi-restraints excluded: chain 1 residue 3 TYR Chi-restraints excluded: chain 1 residue 4 GLU Chi-restraints excluded: chain 3 residue 2 GLU Chi-restraints excluded: chain 3 residue 3 TYR Chi-restraints excluded: chain 3 residue 4 GLU Chi-restraints excluded: chain 3 residue 7 TYR Chi-restraints excluded: chain 7 residue 4 GLU Chi-restraints excluded: chain 7 residue 5 TYR Chi-restraints excluded: chain 8 residue 5 LYS Chi-restraints excluded: chain 9 residue 4 GLU Chi-restraints excluded: chain a residue 5 LYS Chi-restraints excluded: chain b residue 3 TYR Chi-restraints excluded: chain b residue 4 GLU Chi-restraints excluded: chain e residue 2 LYS Chi-restraints excluded: chain e residue 5 LYS Chi-restraints excluded: chain f residue 7 TYR Chi-restraints excluded: chain g residue 6 LYS Chi-restraints excluded: chain h residue 4 GLU Chi-restraints excluded: chain j residue 3 TYR Chi-restraints excluded: chain j residue 4 GLU Chi-restraints excluded: chain k residue 5 LYS Chi-restraints excluded: chain k residue 6 LYS Chi-restraints excluded: chain l residue 4 GLU Chi-restraints excluded: chain m residue 6 LYS Chi-restraints excluded: chain n residue 3 TYR Chi-restraints excluded: chain n residue 7 TYR Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain p residue 2 GLU Chi-restraints excluded: chain p residue 4 GLU Chi-restraints excluded: chain p residue 7 TYR Chi-restraints excluded: chain q residue 4 LYS Chi-restraints excluded: chain q residue 6 LYS Chi-restraints excluded: chain r residue 3 TYR Chi-restraints excluded: chain s residue 7 LYS Chi-restraints excluded: chain t residue 3 TYR Chi-restraints excluded: chain t residue 4 GLU Chi-restraints excluded: chain t residue 7 TYR Chi-restraints excluded: chain u residue 6 LYS Chi-restraints excluded: chain v residue 4 GLU Chi-restraints excluded: chain w residue 5 LYS Chi-restraints excluded: chain x residue 4 GLU Chi-restraints excluded: chain y residue 2 LYS Chi-restraints excluded: chain y residue 5 LYS Chi-restraints excluded: chain y residue 7 LYS Chi-restraints excluded: chain z residue 2 GLU Chi-restraints excluded: chain z residue 4 GLU Chi-restraints excluded: chain AA residue 2 LYS Chi-restraints excluded: chain AA residue 5 LYS Chi-restraints excluded: chain AB residue 2 GLU Chi-restraints excluded: chain AB residue 4 GLU Chi-restraints excluded: chain AC residue 5 LYS Chi-restraints excluded: chain AD residue 3 TYR Chi-restraints excluded: chain AD residue 4 GLU Chi-restraints excluded: chain AE residue 2 LYS Chi-restraints excluded: chain AF residue 2 GLU Chi-restraints excluded: chain AG residue 5 LYS Chi-restraints excluded: chain AG residue 7 LYS Chi-restraints excluded: chain AH residue 3 TYR Chi-restraints excluded: chain AH residue 4 GLU Chi-restraints excluded: chain AH residue 5 TYR Chi-restraints excluded: chain AI residue 6 LYS Chi-restraints excluded: chain AJ residue 4 GLU Chi-restraints excluded: chain AJ residue 7 TYR Chi-restraints excluded: chain AK residue 2 LYS Chi-restraints excluded: chain AK residue 6 LYS Chi-restraints excluded: chain AL residue 4 GLU Chi-restraints excluded: chain AL residue 6 GLU Chi-restraints excluded: chain AL residue 7 TYR Chi-restraints excluded: chain AM residue 5 LYS Chi-restraints excluded: chain AO residue 5 LYS Chi-restraints excluded: chain AO residue 6 LYS Chi-restraints excluded: chain AP residue 2 GLU Chi-restraints excluded: chain AR residue 4 GLU Chi-restraints excluded: chain AS residue 5 LYS Chi-restraints excluded: chain AS residue 6 LYS Chi-restraints excluded: chain AT residue 4 GLU Chi-restraints excluded: chain AT residue 7 TYR Chi-restraints excluded: chain AU residue 2 LYS Chi-restraints excluded: chain AU residue 5 LYS Chi-restraints excluded: chain AU residue 6 LYS Chi-restraints excluded: chain AU residue 7 LYS Chi-restraints excluded: chain AV residue 3 TYR Chi-restraints excluded: chain AV residue 7 TYR Chi-restraints excluded: chain AX residue 4 GLU Chi-restraints excluded: chain AY residue 2 LYS Chi-restraints excluded: chain AY residue 5 LYS Chi-restraints excluded: chain AZ residue 3 TYR Chi-restraints excluded: chain AZ residue 4 GLU Chi-restraints excluded: chain A0 residue 2 LYS Chi-restraints excluded: chain A0 residue 5 LYS Chi-restraints excluded: chain A1 residue 4 GLU Chi-restraints excluded: chain A1 residue 7 TYR Chi-restraints excluded: chain A2 residue 5 LYS Chi-restraints excluded: chain A2 residue 6 LYS Chi-restraints excluded: chain A2 residue 7 LYS Chi-restraints excluded: chain A3 residue 4 GLU Chi-restraints excluded: chain A3 residue 7 TYR Chi-restraints excluded: chain A4 residue 6 LYS Chi-restraints excluded: chain A5 residue 3 TYR Chi-restraints excluded: chain A6 residue 5 LYS Chi-restraints excluded: chain A8 residue 6 LYS Chi-restraints excluded: chain A9 residue 3 TYR Chi-restraints excluded: chain A9 residue 5 TYR Chi-restraints excluded: chain A9 residue 7 TYR Chi-restraints excluded: chain BA residue 2 LYS Chi-restraints excluded: chain BA residue 5 LYS Chi-restraints excluded: chain BB residue 2 GLU Chi-restraints excluded: chain BB residue 4 GLU Chi-restraints excluded: chain BC residue 5 LYS Chi-restraints excluded: chain BD residue 4 GLU Chi-restraints excluded: chain BE residue 2 LYS Chi-restraints excluded: chain BE residue 5 LYS Chi-restraints excluded: chain BF residue 4 GLU Chi-restraints excluded: chain BG residue 2 LYS Chi-restraints excluded: chain BG residue 5 LYS Chi-restraints excluded: chain BG residue 7 LYS Chi-restraints excluded: chain BI residue 6 LYS Chi-restraints excluded: chain BJ residue 3 TYR Chi-restraints excluded: chain BJ residue 4 GLU Chi-restraints excluded: chain BK residue 2 LYS Chi-restraints excluded: chain BK residue 5 LYS Chi-restraints excluded: chain BK residue 7 LYS Chi-restraints excluded: chain BL residue 3 TYR Chi-restraints excluded: chain BL residue 4 GLU Chi-restraints excluded: chain BL residue 7 TYR Chi-restraints excluded: chain BM residue 7 LYS Chi-restraints excluded: chain BN residue 4 GLU Chi-restraints excluded: chain BP residue 4 GLU Chi-restraints excluded: chain BP residue 7 TYR Chi-restraints excluded: chain BQ residue 2 LYS Chi-restraints excluded: chain BQ residue 5 LYS Chi-restraints excluded: chain BQ residue 7 LYS Chi-restraints excluded: chain BR residue 3 TYR Chi-restraints excluded: chain BR residue 4 GLU Chi-restraints excluded: chain BS residue 2 LYS Chi-restraints excluded: chain BS residue 6 LYS Chi-restraints excluded: chain BT residue 2 GLU Chi-restraints excluded: chain BT residue 4 GLU Chi-restraints excluded: chain BT residue 7 TYR Chi-restraints excluded: chain BU residue 6 LYS Chi-restraints excluded: chain BU residue 7 LYS Chi-restraints excluded: chain BV residue 7 TYR Chi-restraints excluded: chain BW residue 2 LYS Chi-restraints excluded: chain BW residue 4 LYS Chi-restraints excluded: chain BW residue 5 LYS Chi-restraints excluded: chain BW residue 7 LYS Chi-restraints excluded: chain BX residue 2 GLU Chi-restraints excluded: chain BX residue 4 GLU Chi-restraints excluded: chain BX residue 7 TYR Chi-restraints excluded: chain BY residue 2 LYS Chi-restraints excluded: chain BY residue 5 LYS Chi-restraints excluded: chain BZ residue 2 GLU Chi-restraints excluded: chain B0 residue 2 LYS Chi-restraints excluded: chain B0 residue 4 LYS Chi-restraints excluded: chain B1 residue 2 GLU Chi-restraints excluded: chain B1 residue 4 GLU Chi-restraints excluded: chain B1 residue 5 TYR Chi-restraints excluded: chain B2 residue 2 LYS Chi-restraints excluded: chain B2 residue 4 LYS Chi-restraints excluded: chain B3 residue 3 TYR Chi-restraints excluded: chain B3 residue 5 TYR Chi-restraints excluded: chain B3 residue 7 TYR Chi-restraints excluded: chain B4 residue 2 LYS Chi-restraints excluded: chain B5 residue 2 GLU Chi-restraints excluded: chain B5 residue 4 GLU Chi-restraints excluded: chain B5 residue 7 TYR Chi-restraints excluded: chain B6 residue 2 LYS Chi-restraints excluded: chain B6 residue 3 LYS Chi-restraints excluded: chain B7 residue 2 GLU Chi-restraints excluded: chain B7 residue 3 TYR Chi-restraints excluded: chain B7 residue 7 TYR Chi-restraints excluded: chain B8 residue 2 LYS Chi-restraints excluded: chain B9 residue 2 GLU Chi-restraints excluded: chain B9 residue 4 GLU Chi-restraints excluded: chain CA residue 2 LYS Chi-restraints excluded: chain CB residue 2 GLU Chi-restraints excluded: chain CB residue 3 TYR Chi-restraints excluded: chain CB residue 5 TYR Chi-restraints excluded: chain CB residue 7 TYR Chi-restraints excluded: chain CC residue 2 LYS Chi-restraints excluded: chain CD residue 3 TYR Chi-restraints excluded: chain CD residue 4 GLU Chi-restraints excluded: chain CD residue 7 TYR Chi-restraints excluded: chain CE residue 2 LYS Chi-restraints excluded: chain CE residue 5 LYS Chi-restraints excluded: chain CF residue 2 GLU Chi-restraints excluded: chain CG residue 2 LYS Chi-restraints excluded: chain CG residue 5 LYS Chi-restraints excluded: chain CH residue 4 GLU Chi-restraints excluded: chain CH residue 7 TYR Chi-restraints excluded: chain CI residue 4 LYS Chi-restraints excluded: chain CI residue 5 LYS Chi-restraints excluded: chain CJ residue 2 GLU Chi-restraints excluded: chain CJ residue 7 TYR Chi-restraints excluded: chain CK residue 2 LYS Chi-restraints excluded: chain CL residue 3 TYR Chi-restraints excluded: chain CL residue 4 GLU Chi-restraints excluded: chain CL residue 5 TYR Chi-restraints excluded: chain CL residue 7 TYR Chi-restraints excluded: chain CM residue 2 LYS Chi-restraints excluded: chain CM residue 4 LYS Chi-restraints excluded: chain CM residue 6 LYS Chi-restraints excluded: chain CN residue 2 GLU Chi-restraints excluded: chain CN residue 4 GLU Chi-restraints excluded: chain CO residue 2 LYS Chi-restraints excluded: chain CO residue 3 LYS Chi-restraints excluded: chain CO residue 5 LYS Chi-restraints excluded: chain CP residue 2 GLU Chi-restraints excluded: chain CQ residue 2 LYS Chi-restraints excluded: chain CQ residue 5 LYS Chi-restraints excluded: chain CR residue 4 GLU Chi-restraints excluded: chain CS residue 2 LYS Chi-restraints excluded: chain CS residue 4 LYS Chi-restraints excluded: chain CT residue 4 GLU Chi-restraints excluded: chain CU residue 2 LYS Chi-restraints excluded: chain CV residue 3 TYR Chi-restraints excluded: chain CV residue 4 GLU Chi-restraints excluded: chain CV residue 5 TYR Chi-restraints excluded: chain CW residue 2 LYS Chi-restraints excluded: chain CX residue 3 TYR Chi-restraints excluded: chain CX residue 4 GLU Chi-restraints excluded: chain CX residue 5 TYR Chi-restraints excluded: chain CZ residue 2 GLU Chi-restraints excluded: chain CZ residue 7 TYR Chi-restraints excluded: chain C0 residue 2 LYS Chi-restraints excluded: chain C0 residue 5 LYS Chi-restraints excluded: chain C1 residue 2 GLU Chi-restraints excluded: chain C1 residue 3 TYR Chi-restraints excluded: chain C1 residue 4 GLU Chi-restraints excluded: chain C1 residue 7 TYR Chi-restraints excluded: chain C2 residue 2 LYS Chi-restraints excluded: chain C3 residue 3 TYR Chi-restraints excluded: chain C3 residue 4 GLU Chi-restraints excluded: chain C3 residue 5 TYR Chi-restraints excluded: chain C4 residue 2 LYS Chi-restraints excluded: chain C4 residue 5 LYS Chi-restraints excluded: chain C5 residue 4 GLU Chi-restraints excluded: chain C6 residue 2 LYS Chi-restraints excluded: chain C6 residue 4 LYS Chi-restraints excluded: chain C6 residue 5 LYS Chi-restraints excluded: chain C7 residue 3 TYR Chi-restraints excluded: chain C7 residue 4 GLU Chi-restraints excluded: chain C7 residue 5 TYR Chi-restraints excluded: chain C7 residue 7 TYR Chi-restraints excluded: chain C8 residue 2 LYS Chi-restraints excluded: chain C8 residue 3 LYS Chi-restraints excluded: chain C8 residue 5 LYS Chi-restraints excluded: chain C9 residue 2 GLU Chi-restraints excluded: chain C9 residue 3 TYR Chi-restraints excluded: chain C9 residue 4 GLU Chi-restraints excluded: chain C9 residue 7 TYR Chi-restraints excluded: chain DA residue 2 LYS Chi-restraints excluded: chain DA residue 5 LYS Chi-restraints excluded: chain DB residue 3 TYR Chi-restraints excluded: chain DB residue 7 TYR Chi-restraints excluded: chain DC residue 5 LYS Chi-restraints excluded: chain DD residue 3 TYR Chi-restraints excluded: chain DD residue 4 GLU Chi-restraints excluded: chain DD residue 5 TYR Chi-restraints excluded: chain DE residue 2 LYS Chi-restraints excluded: chain DG residue 2 LYS Chi-restraints excluded: chain DH residue 2 GLU Chi-restraints excluded: chain DH residue 3 TYR Chi-restraints excluded: chain DH residue 4 GLU Chi-restraints excluded: chain DH residue 7 TYR Chi-restraints excluded: chain DI residue 2 LYS Chi-restraints excluded: chain DI residue 7 LYS Chi-restraints excluded: chain DJ residue 2 GLU Chi-restraints excluded: chain DJ residue 4 GLU Chi-restraints excluded: chain DJ residue 7 TYR Chi-restraints excluded: chain DK residue 2 LYS Chi-restraints excluded: chain DL residue 3 TYR Chi-restraints excluded: chain DL residue 4 GLU Chi-restraints excluded: chain DL residue 7 TYR Chi-restraints excluded: chain DM residue 2 LYS Chi-restraints excluded: chain DN residue 2 GLU Chi-restraints excluded: chain DN residue 3 TYR Chi-restraints excluded: chain DO residue 2 LYS Chi-restraints excluded: chain DP residue 7 TYR Chi-restraints excluded: chain DQ residue 2 LYS Chi-restraints excluded: chain DQ residue 4 LYS Chi-restraints excluded: chain DQ residue 5 LYS Chi-restraints excluded: chain DR residue 2 GLU Chi-restraints excluded: chain DR residue 3 TYR Chi-restraints excluded: chain DR residue 4 GLU Chi-restraints excluded: chain DR residue 7 TYR Chi-restraints excluded: chain DS residue 2 LYS Chi-restraints excluded: chain DT residue 3 TYR Chi-restraints excluded: chain DT residue 4 GLU Chi-restraints excluded: chain DT residue 5 TYR Chi-restraints excluded: chain DU residue 2 LYS Chi-restraints excluded: chain DU residue 5 LYS Chi-restraints excluded: chain DV residue 4 GLU Chi-restraints excluded: chain DV residue 7 TYR Chi-restraints excluded: chain DW residue 2 LYS Chi-restraints excluded: chain DW residue 4 LYS Chi-restraints excluded: chain DX residue 3 TYR Chi-restraints excluded: chain DX residue 4 GLU Chi-restraints excluded: chain DX residue 7 TYR Chi-restraints excluded: chain DY residue 5 LYS Chi-restraints excluded: chain DZ residue 2 GLU Chi-restraints excluded: chain D1 residue 2 GLU Chi-restraints excluded: chain D1 residue 3 TYR Chi-restraints excluded: chain D1 residue 7 TYR Chi-restraints excluded: chain D3 residue 4 GLU Chi-restraints excluded: chain D3 residue 5 TYR Chi-restraints excluded: chain D4 residue 2 LYS Chi-restraints excluded: chain D4 residue 5 LYS Chi-restraints excluded: chain D5 residue 3 TYR Chi-restraints excluded: chain D5 residue 7 TYR Chi-restraints excluded: chain D6 residue 2 LYS Chi-restraints excluded: chain D6 residue 5 LYS Chi-restraints excluded: chain D7 residue 4 GLU Chi-restraints excluded: chain D7 residue 7 TYR Chi-restraints excluded: chain D8 residue 2 LYS Chi-restraints excluded: chain D9 residue 2 GLU Chi-restraints excluded: chain D9 residue 7 TYR Chi-restraints excluded: chain EA residue 2 LYS Chi-restraints excluded: chain EA residue 3 LYS Chi-restraints excluded: chain EA residue 4 LYS Chi-restraints excluded: chain EA residue 5 LYS Chi-restraints excluded: chain EB residue 3 TYR Chi-restraints excluded: chain EB residue 4 GLU Chi-restraints excluded: chain EC residue 6 LYS Chi-restraints excluded: chain ED residue 2 GLU Chi-restraints excluded: chain ED residue 4 GLU Chi-restraints excluded: chain ED residue 7 TYR Chi-restraints excluded: chain EE residue 2 LYS Chi-restraints excluded: chain EF residue 4 GLU Chi-restraints excluded: chain EF residue 7 TYR Chi-restraints excluded: chain EG residue 2 LYS Chi-restraints excluded: chain EG residue 4 LYS Chi-restraints excluded: chain EG residue 5 LYS Chi-restraints excluded: chain EH residue 2 GLU Chi-restraints excluded: chain EH residue 3 TYR Chi-restraints excluded: chain EH residue 4 GLU Chi-restraints excluded: chain EH residue 7 TYR Chi-restraints excluded: chain EI residue 2 LYS Chi-restraints excluded: chain EJ residue 2 GLU Chi-restraints excluded: chain EJ residue 3 TYR Chi-restraints excluded: chain EK residue 4 LYS Chi-restraints excluded: chain EK residue 5 LYS Chi-restraints excluded: chain EL residue 2 GLU Chi-restraints excluded: chain EL residue 3 TYR Chi-restraints excluded: chain EL residue 4 GLU Chi-restraints excluded: chain EM residue 2 LYS Chi-restraints excluded: chain EM residue 5 LYS Chi-restraints excluded: chain EN residue 2 GLU Chi-restraints excluded: chain EN residue 4 GLU Chi-restraints excluded: chain EN residue 7 TYR Chi-restraints excluded: chain EO residue 2 LYS Chi-restraints excluded: chain EP residue 4 GLU Chi-restraints excluded: chain EQ residue 2 LYS Chi-restraints excluded: chain ER residue 2 GLU Chi-restraints excluded: chain ER residue 4 GLU Chi-restraints excluded: chain ER residue 7 TYR Chi-restraints excluded: chain ES residue 2 LYS Chi-restraints excluded: chain ET residue 2 GLU Chi-restraints excluded: chain ET residue 4 GLU Chi-restraints excluded: chain EU residue 2 LYS Chi-restraints excluded: chain EU residue 4 LYS Chi-restraints excluded: chain EV residue 2 GLU Chi-restraints excluded: chain EV residue 3 TYR Chi-restraints excluded: chain EV residue 4 GLU Chi-restraints excluded: chain EV residue 7 TYR Chi-restraints excluded: chain EW residue 2 LYS Chi-restraints excluded: chain EW residue 5 LYS Chi-restraints excluded: chain EX residue 3 TYR Chi-restraints excluded: chain EX residue 4 GLU Chi-restraints excluded: chain EX residue 7 TYR Chi-restraints excluded: chain EY residue 2 LYS Chi-restraints excluded: chain EY residue 5 LYS Chi-restraints excluded: chain EZ residue 2 GLU Chi-restraints excluded: chain EZ residue 4 GLU Chi-restraints excluded: chain E0 residue 2 LYS Chi-restraints excluded: chain E0 residue 4 LYS Chi-restraints excluded: chain E1 residue 3 TYR Chi-restraints excluded: chain E1 residue 4 GLU Chi-restraints excluded: chain E2 residue 2 LYS Chi-restraints excluded: chain E2 residue 4 LYS Chi-restraints excluded: chain E3 residue 3 TYR Chi-restraints excluded: chain E3 residue 4 GLU Chi-restraints excluded: chain E3 residue 5 TYR Chi-restraints excluded: chain E4 residue 5 LYS Chi-restraints excluded: chain E5 residue 2 GLU Chi-restraints excluded: chain E5 residue 4 GLU Chi-restraints excluded: chain E6 residue 2 LYS Chi-restraints excluded: chain E6 residue 3 LYS Chi-restraints excluded: chain E6 residue 4 LYS Chi-restraints excluded: chain E6 residue 6 LYS Chi-restraints excluded: chain E7 residue 2 GLU Chi-restraints excluded: chain E7 residue 3 TYR Chi-restraints excluded: chain E7 residue 4 GLU Chi-restraints excluded: chain E7 residue 5 TYR Chi-restraints excluded: chain E7 residue 7 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 2.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3253 r_free = 0.3253 target = 0.038333 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.3130 r_free = 0.3130 target = 0.035648 restraints weight = 154600.632| |-----------------------------------------------------------------------------| r_work (start): 0.3109 rms_B_bonded: 2.82 r_work: 0.2986 rms_B_bonded: 2.93 restraints_weight: 0.5000 r_work: 0.2886 rms_B_bonded: 4.97 restraints_weight: 0.2500 r_work (final): 0.2886 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8904 moved from start: 1.1970 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.090 0.328 22320 Z= 4.081 Angle : 3.828 27.792 29520 Z= 1.731 Chirality : 0.246 0.694 1440 Planarity : 0.015 0.046 2280 Dihedral : 31.659 89.970 2640 Min Nonbonded Distance : 1.901 Molprobity Statistics. All-atom Clashscore : 110.15 Ramachandran Plot: Outliers : 0.21 % Allowed : 48.85 % Favored : 50.94 % Rotamer: Outliers : 31.81 % Allowed : 35.62 % Favored : 32.57 % Cbeta Deviations : 17.50 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 5.33 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -7.54 (0.12), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -5.74 (0.09), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.104 0.012 TYRBB 3 Details of bonding type rmsd covalent geometry : bond 0.09005 (22080) covalent geometry : angle 3.82820 (29520) Misc. bond : bond 0.00794 ( 240) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1920 Ramachandran restraints generated. 960 Oldfield, 0 Emsley, 960 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 992 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 458 poor density : 534 time to evaluate : 2.435 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: C 3 TYR cc_start: 0.9494 (OUTLIER) cc_final: 0.8990 (t80) REVERT: C 4 GLU cc_start: 0.9175 (OUTLIER) cc_final: 0.7699 (tm-30) REVERT: C 6 GLU cc_start: 0.9103 (OUTLIER) cc_final: 0.8808 (tp30) REVERT: A 5 LYS cc_start: 0.6235 (OUTLIER) cc_final: 0.4687 (mmmt) REVERT: D 4 GLU cc_start: 0.9425 (OUTLIER) cc_final: 0.9144 (tm-30) REVERT: E 5 LYS cc_start: 0.9223 (OUTLIER) cc_final: 0.8705 (mtmm) REVERT: G 2 LYS cc_start: 0.9779 (OUTLIER) cc_final: 0.8888 (ptmm) REVERT: G 5 LYS cc_start: 0.9370 (OUTLIER) cc_final: 0.8828 (mtmm) REVERT: H 2 GLU cc_start: 0.9249 (OUTLIER) cc_final: 0.8555 (pm20) REVERT: H 4 GLU cc_start: 0.9185 (OUTLIER) cc_final: 0.8329 (tm-30) REVERT: H 5 TYR cc_start: 0.9285 (OUTLIER) cc_final: 0.8825 (m-80) REVERT: J 2 GLU cc_start: 0.9269 (pm20) cc_final: 0.8884 (pm20) REVERT: K 5 LYS cc_start: 0.9123 (OUTLIER) cc_final: 0.8592 (mtmm) REVERT: L 2 GLU cc_start: 0.9341 (OUTLIER) cc_final: 0.8635 (pm20) REVERT: M 7 LYS cc_start: 0.9536 (OUTLIER) cc_final: 0.9116 (tppp) REVERT: N 2 GLU cc_start: 0.9211 (OUTLIER) cc_final: 0.8593 (pm20) REVERT: N 6 GLU cc_start: 0.9323 (tm-30) cc_final: 0.9094 (tm-30) REVERT: O 5 LYS cc_start: 0.9001 (OUTLIER) cc_final: 0.8488 (mtmm) REVERT: P 4 GLU cc_start: 0.9455 (OUTLIER) cc_final: 0.8071 (tm-30) REVERT: P 5 TYR cc_start: 0.9375 (OUTLIER) cc_final: 0.8800 (t80) REVERT: P 6 GLU cc_start: 0.9367 (tm-30) cc_final: 0.8976 (tm-30) REVERT: Q 2 LYS cc_start: 0.9740 (OUTLIER) cc_final: 0.9043 (ptmm) REVERT: R 4 GLU cc_start: 0.9381 (OUTLIER) cc_final: 0.8112 (tm-30) REVERT: R 7 TYR cc_start: 0.9509 (OUTLIER) cc_final: 0.9284 (m-80) REVERT: S 5 LYS cc_start: 0.9203 (OUTLIER) cc_final: 0.8815 (mtmm) REVERT: T 2 GLU cc_start: 0.9401 (pm20) cc_final: 0.9123 (pm20) REVERT: T 4 GLU cc_start: 0.9432 (OUTLIER) cc_final: 0.8075 (tm-30) REVERT: U 2 LYS cc_start: 0.9753 (OUTLIER) cc_final: 0.9264 (ptmm) REVERT: U 5 LYS cc_start: 0.8883 (OUTLIER) cc_final: 0.8171 (mtmm) REVERT: V 2 GLU cc_start: 0.9372 (pm20) cc_final: 0.9136 (pm20) REVERT: X 2 GLU cc_start: 0.9278 (pm20) cc_final: 0.8485 (pm20) REVERT: X 4 GLU cc_start: 0.9409 (OUTLIER) cc_final: 0.8581 (tm-30) REVERT: X 6 GLU cc_start: 0.9252 (tm-30) cc_final: 0.8855 (tm-30) REVERT: Y 2 LYS cc_start: 0.9609 (OUTLIER) cc_final: 0.9097 (ptmm) REVERT: Z 2 GLU cc_start: 0.9327 (OUTLIER) cc_final: 0.8703 (pm20) REVERT: Z 7 TYR cc_start: 0.9567 (OUTLIER) cc_final: 0.9142 (t80) REVERT: 1 2 GLU cc_start: 0.9360 (pm20) cc_final: 0.8702 (pm20) REVERT: 1 4 GLU cc_start: 0.9292 (OUTLIER) cc_final: 0.8320 (tm-30) REVERT: 1 6 GLU cc_start: 0.9365 (tm-30) cc_final: 0.9088 (tm-30) REVERT: 3 2 GLU cc_start: 0.9353 (OUTLIER) cc_final: 0.8974 (pm20) REVERT: 3 4 GLU cc_start: 0.9379 (OUTLIER) cc_final: 0.8286 (tm-30) REVERT: 5 2 GLU cc_start: 0.9399 (pm20) cc_final: 0.8925 (pm20) REVERT: 7 4 GLU cc_start: 0.9425 (OUTLIER) cc_final: 0.8333 (tm-30) REVERT: 8 5 LYS cc_start: 0.8932 (OUTLIER) cc_final: 0.8392 (mtmm) REVERT: 9 4 GLU cc_start: 0.9320 (OUTLIER) cc_final: 0.8078 (tm-30) REVERT: a 5 LYS cc_start: 0.9123 (OUTLIER) cc_final: 0.8566 (mtmm) REVERT: b 4 GLU cc_start: 0.9353 (OUTLIER) cc_final: 0.8142 (tm-30) REVERT: c 6 LYS cc_start: 0.9318 (tptm) cc_final: 0.8967 (tptp) REVERT: e 2 LYS cc_start: 0.9625 (OUTLIER) cc_final: 0.9399 (ptmm) REVERT: e 5 LYS cc_start: 0.8945 (OUTLIER) cc_final: 0.8093 (mtmm) REVERT: f 2 GLU cc_start: 0.9278 (pm20) cc_final: 0.8817 (pm20) REVERT: h 4 GLU cc_start: 0.9420 (OUTLIER) cc_final: 0.8396 (tm-30) REVERT: h 5 TYR cc_start: 0.9266 (m-10) cc_final: 0.8970 (m-10) REVERT: j 2 GLU cc_start: 0.9271 (pm20) cc_final: 0.8943 (pm20) REVERT: j 4 GLU cc_start: 0.9478 (OUTLIER) cc_final: 0.9171 (tm-30) REVERT: k 5 LYS cc_start: 0.8901 (OUTLIER) cc_final: 0.8540 (mmmm) REVERT: l 4 GLU cc_start: 0.9340 (OUTLIER) cc_final: 0.8022 (tm-30) REVERT: o 5 LYS cc_start: 0.8812 (OUTLIER) cc_final: 0.8552 (mtmm) REVERT: p 4 GLU cc_start: 0.9347 (OUTLIER) cc_final: 0.8319 (tm-30) REVERT: p 7 TYR cc_start: 0.9595 (OUTLIER) cc_final: 0.8391 (t80) REVERT: q 6 LYS cc_start: 0.9109 (OUTLIER) cc_final: 0.8813 (tptp) REVERT: q 7 LYS cc_start: 0.9259 (OUTLIER) cc_final: 0.8766 (tppp) REVERT: r 2 GLU cc_start: 0.9172 (pm20) cc_final: 0.8785 (pm20) REVERT: s 7 LYS cc_start: 0.9142 (OUTLIER) cc_final: 0.8760 (tppt) REVERT: t 4 GLU cc_start: 0.9402 (OUTLIER) cc_final: 0.8278 (tm-30) REVERT: t 7 TYR cc_start: 0.9603 (OUTLIER) cc_final: 0.9159 (t80) REVERT: u 6 LYS cc_start: 0.9111 (OUTLIER) cc_final: 0.8809 (tptp) REVERT: v 4 GLU cc_start: 0.9360 (OUTLIER) cc_final: 0.8300 (tm-30) REVERT: w 5 LYS cc_start: 0.8990 (OUTLIER) cc_final: 0.8534 (mtmm) REVERT: x 4 GLU cc_start: 0.9234 (OUTLIER) cc_final: 0.8137 (tm-30) REVERT: x 6 GLU cc_start: 0.9333 (tm-30) cc_final: 0.8824 (tm-30) REVERT: y 2 LYS cc_start: 0.9565 (OUTLIER) cc_final: 0.9107 (ptmm) REVERT: y 5 LYS cc_start: 0.9178 (OUTLIER) cc_final: 0.8747 (mtmm) REVERT: z 2 GLU cc_start: 0.9282 (OUTLIER) cc_final: 0.8894 (pm20) REVERT: z 4 GLU cc_start: 0.9357 (OUTLIER) cc_final: 0.8118 (tm-30) REVERT: z 6 GLU cc_start: 0.9332 (tm-30) cc_final: 0.9037 (tm-30) REVERT: AA 2 LYS cc_start: 0.9651 (OUTLIER) cc_final: 0.9082 (ptmm) REVERT: AA 5 LYS cc_start: 0.9070 (OUTLIER) cc_final: 0.8644 (mtmm) REVERT: AB 2 GLU cc_start: 0.9310 (OUTLIER) cc_final: 0.8985 (pm20) REVERT: AC 5 LYS cc_start: 0.9060 (OUTLIER) cc_final: 0.8466 (mtmm) REVERT: AD 2 GLU cc_start: 0.9279 (pm20) cc_final: 0.8521 (pm20) REVERT: AD 3 TYR cc_start: 0.9432 (OUTLIER) cc_final: 0.8799 (t80) REVERT: AD 4 GLU cc_start: 0.9469 (OUTLIER) cc_final: 0.8525 (tm-30) REVERT: AD 6 GLU cc_start: 0.9288 (tm-30) cc_final: 0.9012 (tm-30) REVERT: AE 2 LYS cc_start: 0.9639 (OUTLIER) cc_final: 0.8630 (ptmm) REVERT: AF 2 GLU cc_start: 0.9294 (OUTLIER) cc_final: 0.8679 (pm20) REVERT: AF 4 GLU cc_start: 0.9488 (OUTLIER) cc_final: 0.8400 (tm-30) REVERT: AG 5 LYS cc_start: 0.9107 (OUTLIER) cc_final: 0.8327 (mtmm) REVERT: AH 4 GLU cc_start: 0.9414 (OUTLIER) cc_final: 0.8372 (tm-30) REVERT: AI 6 LYS cc_start: 0.9290 (OUTLIER) cc_final: 0.8885 (tttp) REVERT: AJ 2 GLU cc_start: 0.9278 (pm20) cc_final: 0.8828 (pm20) REVERT: AJ 4 GLU cc_start: 0.9337 (OUTLIER) cc_final: 0.8860 (tm-30) REVERT: AJ 5 TYR cc_start: 0.9283 (m-10) cc_final: 0.8934 (m-10) REVERT: AK 2 LYS cc_start: 0.9710 (OUTLIER) cc_final: 0.9093 (ptmm) REVERT: AL 2 GLU cc_start: 0.9269 (pm20) cc_final: 0.9054 (pm20) REVERT: AL 4 GLU cc_start: 0.9409 (OUTLIER) cc_final: 0.8178 (tm-30) REVERT: AM 5 LYS cc_start: 0.8871 (OUTLIER) cc_final: 0.8424 (mtmm) REVERT: AN 2 GLU cc_start: 0.9321 (pm20) cc_final: 0.9012 (pm20) REVERT: AO 5 LYS cc_start: 0.9096 (OUTLIER) cc_final: 0.8528 (mtmm) REVERT: AO 6 LYS cc_start: 0.9248 (OUTLIER) cc_final: 0.8918 (tptp) REVERT: AP 2 GLU cc_start: 0.9300 (OUTLIER) cc_final: 0.9013 (pm20) REVERT: AP 6 GLU cc_start: 0.9279 (tm-30) cc_final: 0.8854 (tm-30) REVERT: AR 2 GLU cc_start: 0.9314 (pm20) cc_final: 0.8824 (pm20) REVERT: AR 4 GLU cc_start: 0.9390 (OUTLIER) cc_final: 0.8269 (tm-30) REVERT: AS 5 LYS cc_start: 0.9059 (OUTLIER) cc_final: 0.8537 (mtmm) REVERT: AT 2 GLU cc_start: 0.9352 (pm20) cc_final: 0.8649 (pm20) REVERT: AT 4 GLU cc_start: 0.9330 (OUTLIER) cc_final: 0.8864 (tm-30) REVERT: AT 7 TYR cc_start: 0.9351 (OUTLIER) cc_final: 0.8801 (t80) REVERT: AU 2 LYS cc_start: 0.9708 (OUTLIER) cc_final: 0.9288 (ptmm) REVERT: AU 5 LYS cc_start: 0.9275 (OUTLIER) cc_final: 0.8708 (mtmm) REVERT: AU 6 LYS cc_start: 0.9231 (OUTLIER) cc_final: 0.8949 (tptp) REVERT: AV 6 GLU cc_start: 0.9120 (tm-30) cc_final: 0.8558 (tm-30) REVERT: AX 4 GLU cc_start: 0.9386 (OUTLIER) cc_final: 0.8800 (tm-30) REVERT: AX 6 GLU cc_start: 0.9057 (tm-30) cc_final: 0.8685 (tm-30) REVERT: AY 2 LYS cc_start: 0.9741 (OUTLIER) cc_final: 0.9503 (ptmm) REVERT: AY 5 LYS cc_start: 0.8960 (OUTLIER) cc_final: 0.8599 (mtmm) REVERT: AZ 4 GLU cc_start: 0.9493 (OUTLIER) cc_final: 0.8367 (tm-30) REVERT: A0 2 LYS cc_start: 0.9677 (OUTLIER) cc_final: 0.9360 (ptmm) REVERT: A0 5 LYS cc_start: 0.9108 (OUTLIER) cc_final: 0.8590 (mtmm) REVERT: A1 2 GLU cc_start: 0.9254 (pm20) cc_final: 0.8864 (pm20) REVERT: A1 7 TYR cc_start: 0.9505 (OUTLIER) cc_final: 0.8485 (t80) REVERT: A2 5 LYS cc_start: 0.9025 (OUTLIER) cc_final: 0.8598 (mtmm) REVERT: A2 7 LYS cc_start: 0.9448 (OUTLIER) cc_final: 0.9159 (tppp) REVERT: A3 4 GLU cc_start: 0.9523 (OUTLIER) cc_final: 0.8295 (tm-30) REVERT: A3 5 TYR cc_start: 0.9280 (m-80) cc_final: 0.8650 (m-80) REVERT: A4 6 LYS cc_start: 0.9191 (OUTLIER) cc_final: 0.8847 (tptp) REVERT: A6 5 LYS cc_start: 0.9004 (OUTLIER) cc_final: 0.8260 (mtmm) REVERT: A9 5 TYR cc_start: 0.9350 (OUTLIER) cc_final: 0.9079 (m-80) REVERT: BA 2 LYS cc_start: 0.9697 (OUTLIER) cc_final: 0.9313 (ptmm) REVERT: BA 5 LYS cc_start: 0.9004 (OUTLIER) cc_final: 0.8322 (mtmm) REVERT: BB 2 GLU cc_start: 0.9250 (OUTLIER) cc_final: 0.8787 (pm20) REVERT: BB 4 GLU cc_start: 0.9350 (OUTLIER) cc_final: 0.8376 (tm-30) REVERT: BB 6 GLU cc_start: 0.9134 (tm-30) cc_final: 0.8543 (tm-30) REVERT: BC 5 LYS cc_start: 0.9037 (OUTLIER) cc_final: 0.8406 (mtmm) REVERT: BD 4 GLU cc_start: 0.9378 (OUTLIER) cc_final: 0.8239 (tm-30) REVERT: BE 2 LYS cc_start: 0.9625 (OUTLIER) cc_final: 0.9196 (ptmm) REVERT: BE 5 LYS cc_start: 0.9419 (OUTLIER) cc_final: 0.9162 (mtmm) REVERT: BF 4 GLU cc_start: 0.9553 (OUTLIER) cc_final: 0.8385 (tm-30) REVERT: BF 5 TYR cc_start: 0.9332 (m-10) cc_final: 0.9016 (m-10) REVERT: BG 5 LYS cc_start: 0.9158 (OUTLIER) cc_final: 0.8612 (mtmm) REVERT: BH 2 GLU cc_start: 0.9326 (pm20) cc_final: 0.8826 (pm20) REVERT: BI 6 LYS cc_start: 0.9372 (OUTLIER) cc_final: 0.9170 (tttp) REVERT: BJ 2 GLU cc_start: 0.9362 (pm20) cc_final: 0.8738 (pm20) REVERT: BJ 5 TYR cc_start: 0.9351 (m-10) cc_final: 0.9115 (m-80) REVERT: BK 2 LYS cc_start: 0.9688 (OUTLIER) cc_final: 0.9398 (ptmm) REVERT: BK 5 LYS cc_start: 0.9072 (OUTLIER) cc_final: 0.8806 (mtmm) REVERT: BL 2 GLU cc_start: 0.9285 (OUTLIER) cc_final: 0.8761 (pm20) REVERT: BN 4 GLU cc_start: 0.9563 (OUTLIER) cc_final: 0.8938 (tt0) REVERT: BP 4 GLU cc_start: 0.9438 (OUTLIER) cc_final: 0.8130 (tm-30) REVERT: BP 6 GLU cc_start: 0.9316 (tm-30) cc_final: 0.8880 (tm-30) REVERT: BP 7 TYR cc_start: 0.9416 (OUTLIER) cc_final: 0.8916 (t80) REVERT: BQ 2 LYS cc_start: 0.9583 (OUTLIER) cc_final: 0.9080 (ptmm) REVERT: BQ 5 LYS cc_start: 0.9040 (OUTLIER) cc_final: 0.8619 (mtmm) REVERT: BR 5 TYR cc_start: 0.9185 (m-10) cc_final: 0.8937 (m-10) REVERT: BS 2 LYS cc_start: 0.9644 (OUTLIER) cc_final: 0.9274 (ptmm) REVERT: BT 2 GLU cc_start: 0.9430 (OUTLIER) cc_final: 0.8800 (pm20) REVERT: BT 4 GLU cc_start: 0.9510 (OUTLIER) cc_final: 0.7994 (tm-30) REVERT: BT 5 TYR cc_start: 0.9239 (m-10) cc_final: 0.8929 (m-10) REVERT: BU 6 LYS cc_start: 0.6178 (OUTLIER) cc_final: 0.4917 (tppt) REVERT: BU 7 LYS cc_start: 0.9594 (OUTLIER) cc_final: 0.9233 (tptp) REVERT: BV 7 TYR cc_start: 0.9475 (m-10) cc_final: 0.7614 (p90) REVERT: BW 7 LYS cc_start: 0.8858 (OUTLIER) cc_final: 0.7059 (pttm) REVERT: BX 4 GLU cc_start: 0.9403 (OUTLIER) cc_final: 0.8973 (tm-30) REVERT: BY 4 LYS cc_start: 0.9719 (tttm) cc_final: 0.9273 (ttpp) REVERT: BY 5 LYS cc_start: 0.9175 (OUTLIER) cc_final: 0.8928 (mtmm) REVERT: BZ 2 GLU cc_start: 0.9100 (OUTLIER) cc_final: 0.8656 (pm20) REVERT: B0 2 LYS cc_start: 0.9666 (OUTLIER) cc_final: 0.9114 (ptpp) REVERT: B0 4 LYS cc_start: 0.9720 (OUTLIER) cc_final: 0.9217 (ptmm) REVERT: B1 2 GLU cc_start: 0.9288 (OUTLIER) cc_final: 0.8870 (pm20) REVERT: B1 4 GLU cc_start: 0.9149 (OUTLIER) cc_final: 0.8271 (tm-30) REVERT: B2 2 LYS cc_start: 0.9549 (OUTLIER) cc_final: 0.9115 (mtmm) REVERT: B2 4 LYS cc_start: 0.9462 (OUTLIER) cc_final: 0.9127 (ttpp) REVERT: B3 2 GLU cc_start: 0.9216 (pm20) cc_final: 0.8837 (pm20) REVERT: B3 5 TYR cc_start: 0.9318 (OUTLIER) cc_final: 0.8823 (t80) REVERT: B4 2 LYS cc_start: 0.9561 (OUTLIER) cc_final: 0.8981 (mtmm) REVERT: B4 4 LYS cc_start: 0.9631 (ttmm) cc_final: 0.9354 (ttmt) REVERT: B5 2 GLU cc_start: 0.9284 (OUTLIER) cc_final: 0.8731 (pm20) REVERT: B5 4 GLU cc_start: 0.9124 (OUTLIER) cc_final: 0.8028 (tm-30) REVERT: B6 2 LYS cc_start: 0.9439 (OUTLIER) cc_final: 0.8971 (mtmm) REVERT: B6 3 LYS cc_start: 0.9534 (OUTLIER) cc_final: 0.8988 (ttmm) REVERT: B6 4 LYS cc_start: 0.9625 (tttm) cc_final: 0.8768 (tmmt) REVERT: B7 2 GLU cc_start: 0.9276 (OUTLIER) cc_final: 0.8438 (pm20) REVERT: B8 4 LYS cc_start: 0.9694 (ttmm) cc_final: 0.9219 (ttpp) REVERT: B9 4 GLU cc_start: 0.9328 (OUTLIER) cc_final: 0.8497 (tm-30) REVERT: CA 2 LYS cc_start: 0.9619 (OUTLIER) cc_final: 0.9063 (mtmm) REVERT: CB 2 GLU cc_start: 0.9360 (OUTLIER) cc_final: 0.8429 (pm20) REVERT: CB 3 TYR cc_start: 0.9472 (OUTLIER) cc_final: 0.9218 (t80) REVERT: CB 5 TYR cc_start: 0.9345 (OUTLIER) cc_final: 0.8331 (t80) REVERT: CB 7 TYR cc_start: 0.9400 (OUTLIER) cc_final: 0.8186 (m-80) REVERT: CC 2 LYS cc_start: 0.9514 (OUTLIER) cc_final: 0.8981 (mtmm) REVERT: CD 4 GLU cc_start: 0.9456 (OUTLIER) cc_final: 0.8356 (tm-30) REVERT: CE 2 LYS cc_start: 0.9514 (OUTLIER) cc_final: 0.9166 (mtmm) REVERT: CE 4 LYS cc_start: 0.9696 (tttm) cc_final: 0.9055 (tmmt) REVERT: CF 2 GLU cc_start: 0.9375 (OUTLIER) cc_final: 0.8902 (pm20) REVERT: CG 2 LYS cc_start: 0.9480 (OUTLIER) cc_final: 0.9190 (ptpp) REVERT: CG 4 LYS cc_start: 0.9589 (tttm) cc_final: 0.9109 (tptm) REVERT: CJ 2 GLU cc_start: 0.9303 (OUTLIER) cc_final: 0.8702 (pm20) REVERT: CJ 4 GLU cc_start: 0.9425 (OUTLIER) cc_final: 0.8553 (tm-30) REVERT: CJ 7 TYR cc_start: 0.9583 (OUTLIER) cc_final: 0.8240 (m-80) REVERT: CL 2 GLU cc_start: 0.9365 (pm20) cc_final: 0.8763 (pm20) REVERT: CL 4 GLU cc_start: 0.9289 (OUTLIER) cc_final: 0.9015 (tm-30) REVERT: CM 2 LYS cc_start: 0.9479 (OUTLIER) cc_final: 0.8993 (ptpp) REVERT: CM 4 LYS cc_start: 0.9631 (OUTLIER) cc_final: 0.9202 (ptmm) REVERT: CM 5 LYS cc_start: 0.9305 (mtmm) cc_final: 0.8790 (mtmm) REVERT: CN 2 GLU cc_start: 0.9342 (OUTLIER) cc_final: 0.9120 (pm20) REVERT: CN 4 GLU cc_start: 0.9326 (OUTLIER) cc_final: 0.8420 (tm-30) REVERT: CO 2 LYS cc_start: 0.9574 (OUTLIER) cc_final: 0.9055 (mtmm) REVERT: CO 3 LYS cc_start: 0.9339 (OUTLIER) cc_final: 0.8016 (ttmm) REVERT: CQ 2 LYS cc_start: 0.9554 (OUTLIER) cc_final: 0.8806 (mtmm) REVERT: CQ 4 LYS cc_start: 0.9596 (tttm) cc_final: 0.8622 (tmmt) REVERT: CR 4 GLU cc_start: 0.9397 (OUTLIER) cc_final: 0.7978 (tm-30) REVERT: CS 2 LYS cc_start: 0.9458 (OUTLIER) cc_final: 0.8943 (mtmm) REVERT: CT 4 GLU cc_start: 0.9443 (OUTLIER) cc_final: 0.8179 (tm-30) REVERT: CV 3 TYR cc_start: 0.9305 (OUTLIER) cc_final: 0.8734 (t80) REVERT: CV 4 GLU cc_start: 0.9392 (OUTLIER) cc_final: 0.8370 (tm-30) REVERT: CV 5 TYR cc_start: 0.9287 (OUTLIER) cc_final: 0.9013 (m-10) REVERT: CW 2 LYS cc_start: 0.9542 (OUTLIER) cc_final: 0.9031 (ptpp) REVERT: CW 4 LYS cc_start: 0.9685 (ttmm) cc_final: 0.9048 (ttpp) REVERT: CX 2 GLU cc_start: 0.9289 (pm20) cc_final: 0.8655 (pm20) REVERT: CX 4 GLU cc_start: 0.9334 (OUTLIER) cc_final: 0.8165 (tm-30) REVERT: CX 5 TYR cc_start: 0.9237 (OUTLIER) cc_final: 0.9017 (m-80) REVERT: CY 2 LYS cc_start: 0.9588 (mtpp) cc_final: 0.9044 (mtmm) REVERT: CY 5 LYS cc_start: 0.9578 (mmmm) cc_final: 0.9298 (mmmm) REVERT: CZ 2 GLU cc_start: 0.9262 (OUTLIER) cc_final: 0.8409 (pm20) REVERT: C0 2 LYS cc_start: 0.9581 (OUTLIER) cc_final: 0.9135 (ptpp) REVERT: C0 4 LYS cc_start: 0.9682 (tttm) cc_final: 0.8786 (tmmt) REVERT: C0 5 LYS cc_start: 0.9515 (OUTLIER) cc_final: 0.9271 (tppp) REVERT: C1 2 GLU cc_start: 0.9327 (OUTLIER) cc_final: 0.8999 (pm20) REVERT: C1 4 GLU cc_start: 0.9276 (OUTLIER) cc_final: 0.8154 (tm-30) REVERT: C1 7 TYR cc_start: 0.9569 (OUTLIER) cc_final: 0.8679 (m-80) REVERT: C2 2 LYS cc_start: 0.9502 (OUTLIER) cc_final: 0.9156 (ptpp) REVERT: C3 4 GLU cc_start: 0.9438 (OUTLIER) cc_final: 0.8204 (tm-30) REVERT: C4 5 LYS cc_start: 0.9496 (OUTLIER) cc_final: 0.9051 (tppt) REVERT: C5 4 GLU cc_start: 0.9405 (OUTLIER) cc_final: 0.8286 (tm-30) REVERT: C6 2 LYS cc_start: 0.9552 (OUTLIER) cc_final: 0.9096 (mtmm) REVERT: C6 4 LYS cc_start: 0.9379 (OUTLIER) cc_final: 0.8682 (ttpp) REVERT: C7 4 GLU cc_start: 0.9404 (OUTLIER) cc_final: 0.8252 (tm-30) REVERT: C8 3 LYS cc_start: 0.9341 (OUTLIER) cc_final: 0.8147 (ttmm) REVERT: C9 2 GLU cc_start: 0.9454 (OUTLIER) cc_final: 0.8168 (pm20) REVERT: C9 4 GLU cc_start: 0.9419 (OUTLIER) cc_final: 0.8739 (tm-30) REVERT: DA 2 LYS cc_start: 0.9604 (OUTLIER) cc_final: 0.8908 (mtmm) REVERT: DA 4 LYS cc_start: 0.9569 (ttmm) cc_final: 0.9066 (ttpp) REVERT: DB 2 GLU cc_start: 0.9246 (pm20) cc_final: 0.9020 (pm20) REVERT: DC 2 LYS cc_start: 0.9394 (mtpp) cc_final: 0.9113 (mtmm) REVERT: DD 4 GLU cc_start: 0.9415 (OUTLIER) cc_final: 0.8283 (tm-30) REVERT: DE 2 LYS cc_start: 0.9542 (OUTLIER) cc_final: 0.9017 (ptpp) REVERT: DF 2 GLU cc_start: 0.9381 (pm20) cc_final: 0.8940 (pm20) REVERT: DF 5 TYR cc_start: 0.9285 (m-10) cc_final: 0.8945 (m-80) REVERT: DG 2 LYS cc_start: 0.9600 (OUTLIER) cc_final: 0.8830 (mtmm) REVERT: DG 4 LYS cc_start: 0.9606 (ttmm) cc_final: 0.8921 (ttpp) REVERT: DH 2 GLU cc_start: 0.9329 (OUTLIER) cc_final: 0.8742 (pm20) REVERT: DH 4 GLU cc_start: 0.9349 (OUTLIER) cc_final: 0.8178 (tm-30) REVERT: DI 2 LYS cc_start: 0.9522 (OUTLIER) cc_final: 0.9170 (mtmm) REVERT: DI 5 LYS cc_start: 0.9315 (mmmm) cc_final: 0.9046 (mmmm) REVERT: DJ 2 GLU cc_start: 0.9434 (OUTLIER) cc_final: 0.8613 (pm20) REVERT: DJ 4 GLU cc_start: 0.9320 (OUTLIER) cc_final: 0.8662 (tm-30) REVERT: DJ 5 TYR cc_start: 0.9440 (t80) cc_final: 0.8688 (t80) REVERT: DJ 7 TYR cc_start: 0.9602 (OUTLIER) cc_final: 0.8506 (m-80) REVERT: DK 4 LYS cc_start: 0.9612 (tttm) cc_final: 0.9268 (tptm) REVERT: DL 2 GLU cc_start: 0.9377 (pm20) cc_final: 0.9082 (pm20) REVERT: DL 3 TYR cc_start: 0.9471 (OUTLIER) cc_final: 0.8802 (t80) REVERT: DL 4 GLU cc_start: 0.9282 (OUTLIER) cc_final: 0.8861 (tm-30) REVERT: DM 2 LYS cc_start: 0.9533 (OUTLIER) cc_final: 0.9127 (ptpp) REVERT: DM 4 LYS cc_start: 0.9578 (tttm) cc_final: 0.8926 (tttm) REVERT: DM 5 LYS cc_start: 0.9428 (mmmm) cc_final: 0.9166 (ttmm) REVERT: DN 2 GLU cc_start: 0.9326 (OUTLIER) cc_final: 0.9100 (pm20) REVERT: DO 4 LYS cc_start: 0.9632 (tttm) cc_final: 0.8922 (tmmt) REVERT: DQ 2 LYS cc_start: 0.9605 (OUTLIER) cc_final: 0.9060 (mtmm) REVERT: DQ 4 LYS cc_start: 0.9526 (OUTLIER) cc_final: 0.8874 (ttpp) REVERT: DR 2 GLU cc_start: 0.9377 (OUTLIER) cc_final: 0.8775 (pm20) REVERT: DR 4 GLU cc_start: 0.9377 (OUTLIER) cc_final: 0.8109 (tm-30) REVERT: DR 6 GLU cc_start: 0.9404 (tm-30) cc_final: 0.8917 (tm-30) REVERT: DR 7 TYR cc_start: 0.9569 (t80) cc_final: 0.8452 (m-80) REVERT: DS 2 LYS cc_start: 0.9489 (OUTLIER) cc_final: 0.9110 (mtmm) REVERT: DS 4 LYS cc_start: 0.9615 (ttmm) cc_final: 0.9280 (ttmm) REVERT: DS 5 LYS cc_start: 0.8697 (mtmm) cc_final: 0.8460 (mtmm) REVERT: DT 4 GLU cc_start: 0.9355 (OUTLIER) cc_final: 0.8179 (tm-30) REVERT: DU 2 LYS cc_start: 0.9524 (OUTLIER) cc_final: 0.9206 (ptpp) REVERT: DU 4 LYS cc_start: 0.9409 (ttmm) cc_final: 0.8752 (ttpp) REVERT: DV 2 GLU cc_start: 0.9356 (pm20) cc_final: 0.8960 (pm20) REVERT: DV 4 GLU cc_start: 0.9314 (OUTLIER) cc_final: 0.8815 (tm-30) REVERT: DV 5 TYR cc_start: 0.9203 (m-10) cc_final: 0.8881 (m-80) REVERT: DW 2 LYS cc_start: 0.9450 (OUTLIER) cc_final: 0.8963 (ptpp) REVERT: DX 4 GLU cc_start: 0.9450 (OUTLIER) cc_final: 0.8123 (tm-30) REVERT: DY 2 LYS cc_start: 0.9336 (mtpp) cc_final: 0.9008 (mmmm) REVERT: DZ 2 GLU cc_start: 0.9420 (OUTLIER) cc_final: 0.8758 (pm20) REVERT: D0 2 LYS cc_start: 0.9488 (mtpp) cc_final: 0.8674 (mtpp) REVERT: D0 4 LYS cc_start: 0.9641 (ttmm) cc_final: 0.8905 (ttpp) REVERT: D2 2 LYS cc_start: 0.9567 (mtpp) cc_final: 0.8910 (mtmm) REVERT: D3 4 GLU cc_start: 0.9452 (OUTLIER) cc_final: 0.8438 (tm-30) REVERT: D3 5 TYR cc_start: 0.9182 (OUTLIER) cc_final: 0.8850 (m-80) REVERT: D4 2 LYS cc_start: 0.9614 (OUTLIER) cc_final: 0.9123 (ptpp) REVERT: D5 2 GLU cc_start: 0.9376 (pm20) cc_final: 0.8848 (pm20) REVERT: D5 3 TYR cc_start: 0.9205 (OUTLIER) cc_final: 0.8633 (t80) REVERT: D5 5 TYR cc_start: 0.9183 (m-10) cc_final: 0.8750 (m-80) REVERT: D5 7 TYR cc_start: 0.9557 (OUTLIER) cc_final: 0.8761 (m-80) REVERT: D6 2 LYS cc_start: 0.9240 (OUTLIER) cc_final: 0.8889 (ptpp) REVERT: D6 5 LYS cc_start: 0.9595 (OUTLIER) cc_final: 0.9215 (tppp) REVERT: D7 4 GLU cc_start: 0.9450 (OUTLIER) cc_final: 0.8283 (tm-30) REVERT: D9 2 GLU cc_start: 0.9355 (OUTLIER) cc_final: 0.9024 (pm20) REVERT: D9 7 TYR cc_start: 0.9613 (OUTLIER) cc_final: 0.8983 (m-80) REVERT: EA 2 LYS cc_start: 0.9486 (OUTLIER) cc_final: 0.8947 (mtmm) REVERT: EA 3 LYS cc_start: 0.9522 (OUTLIER) cc_final: 0.9070 (ttmm) REVERT: EA 4 LYS cc_start: 0.9697 (OUTLIER) cc_final: 0.8995 (ttpp) REVERT: EB 4 GLU cc_start: 0.9462 (OUTLIER) cc_final: 0.7962 (tm-30) REVERT: EC 2 LYS cc_start: 0.9411 (mtpp) cc_final: 0.9128 (mtmm) REVERT: EC 4 LYS cc_start: 0.9583 (tttm) cc_final: 0.9009 (ttpp) REVERT: ED 2 GLU cc_start: 0.9337 (OUTLIER) cc_final: 0.9051 (pm20) REVERT: EF 4 GLU cc_start: 0.9408 (OUTLIER) cc_final: 0.8625 (tm-30) REVERT: EF 7 TYR cc_start: 0.9588 (OUTLIER) cc_final: 0.8678 (m-80) REVERT: EG 2 LYS cc_start: 0.9562 (OUTLIER) cc_final: 0.9030 (mtmm) REVERT: EH 4 GLU cc_start: 0.9436 (OUTLIER) cc_final: 0.8144 (tm-30) REVERT: EH 6 GLU cc_start: 0.9349 (tm-30) cc_final: 0.8831 (tm-30) REVERT: EH 7 TYR cc_start: 0.9506 (OUTLIER) cc_final: 0.8583 (m-80) REVERT: EJ 7 TYR cc_start: 0.9595 (OUTLIER) cc_final: 0.8400 (m-80) REVERT: EK 4 LYS cc_start: 0.9538 (OUTLIER) cc_final: 0.8925 (ptmm) REVERT: EL 2 GLU cc_start: 0.9297 (OUTLIER) cc_final: 0.8633 (pm20) REVERT: EL 4 GLU cc_start: 0.9542 (OUTLIER) cc_final: 0.8205 (tm-30) REVERT: EL 7 TYR cc_start: 0.9608 (OUTLIER) cc_final: 0.8542 (m-80) REVERT: EM 2 LYS cc_start: 0.9535 (OUTLIER) cc_final: 0.8974 (mtmm) REVERT: EM 4 LYS cc_start: 0.9546 (tttm) cc_final: 0.8983 (ttpp) REVERT: EN 2 GLU cc_start: 0.9272 (OUTLIER) cc_final: 0.8827 (pm20) REVERT: EN 4 GLU cc_start: 0.9355 (OUTLIER) cc_final: 0.8108 (tm-30) REVERT: EN 7 TYR cc_start: 0.9515 (OUTLIER) cc_final: 0.8630 (m-80) REVERT: EO 2 LYS cc_start: 0.9380 (OUTLIER) cc_final: 0.8852 (mtmm) REVERT: EO 4 LYS cc_start: 0.9547 (ttmm) cc_final: 0.8941 (ttpp) REVERT: EP 2 GLU cc_start: 0.9359 (pm20) cc_final: 0.8811 (pm20) REVERT: EP 4 GLU cc_start: 0.9405 (OUTLIER) cc_final: 0.8462 (tm-30) REVERT: EQ 2 LYS cc_start: 0.9331 (OUTLIER) cc_final: 0.9005 (ptpp) REVERT: EQ 4 LYS cc_start: 0.9680 (tttm) cc_final: 0.8678 (tmmt) REVERT: ER 4 GLU cc_start: 0.9407 (OUTLIER) cc_final: 0.8189 (tm-30) REVERT: ES 2 LYS cc_start: 0.9468 (OUTLIER) cc_final: 0.9121 (mtmm) REVERT: ET 2 GLU cc_start: 0.9354 (OUTLIER) cc_final: 0.9004 (pm20) REVERT: ET 4 GLU cc_start: 0.9388 (OUTLIER) cc_final: 0.8115 (tm-30) REVERT: EU 2 LYS cc_start: 0.9540 (OUTLIER) cc_final: 0.8989 (ptpp) REVERT: EU 5 LYS cc_start: 0.9460 (mmmm) cc_final: 0.9255 (mmmm) REVERT: EV 2 GLU cc_start: 0.9277 (OUTLIER) cc_final: 0.8537 (pm20) REVERT: EV 4 GLU cc_start: 0.9453 (OUTLIER) cc_final: 0.7791 (tm-30) REVERT: EV 5 TYR cc_start: 0.9201 (m-80) cc_final: 0.8903 (m-80) REVERT: EV 7 TYR cc_start: 0.9475 (OUTLIER) cc_final: 0.8571 (m-80) REVERT: EW 2 LYS cc_start: 0.9400 (OUTLIER) cc_final: 0.8820 (mtmm) REVERT: EW 4 LYS cc_start: 0.9695 (tttm) cc_final: 0.9170 (tptm) REVERT: EW 5 LYS cc_start: 0.9591 (OUTLIER) cc_final: 0.9319 (tppp) REVERT: EY 5 LYS cc_start: 0.9560 (OUTLIER) cc_final: 0.9139 (tppp) REVERT: EZ 2 GLU cc_start: 0.9297 (OUTLIER) cc_final: 0.8609 (pm20) REVERT: EZ 4 GLU cc_start: 0.9433 (OUTLIER) cc_final: 0.8230 (tm-30) REVERT: E0 2 LYS cc_start: 0.9498 (OUTLIER) cc_final: 0.8797 (ptpp) REVERT: E0 4 LYS cc_start: 0.9538 (OUTLIER) cc_final: 0.9311 (tppp) REVERT: E0 5 LYS cc_start: 0.9533 (tppp) cc_final: 0.9304 (tppp) REVERT: E1 4 GLU cc_start: 0.9285 (OUTLIER) cc_final: 0.7665 (tm-30) REVERT: E2 2 LYS cc_start: 0.9431 (OUTLIER) cc_final: 0.9021 (mtmm) REVERT: E3 4 GLU cc_start: 0.9413 (OUTLIER) cc_final: 0.8378 (tm-30) REVERT: E4 2 LYS cc_start: 0.8945 (mmmt) cc_final: 0.8249 (mmmt) REVERT: E4 4 LYS cc_start: 0.9647 (ttmm) cc_final: 0.9320 (tppt) REVERT: E5 2 GLU cc_start: 0.9410 (OUTLIER) cc_final: 0.8757 (pm20) REVERT: E5 4 GLU cc_start: 0.9173 (OUTLIER) cc_final: 0.8152 (tm-30) REVERT: E6 4 LYS cc_start: 0.5658 (OUTLIER) cc_final: 0.4974 (mmmt) REVERT: E6 6 LYS cc_start: 0.8920 (OUTLIER) cc_final: 0.8515 (tptt) REVERT: E7 4 GLU cc_start: 0.9430 (OUTLIER) cc_final: 0.8265 (tm-30) outliers start: 458 outliers final: 177 residues processed: 816 average time/residue: 0.5356 time to fit residues: 578.3554 Evaluate side-chains 977 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 443 poor density : 534 time to evaluate : 2.526 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 7 LYS Chi-restraints excluded: chain C residue 3 TYR Chi-restraints excluded: chain C residue 4 GLU Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain C residue 7 TYR Chi-restraints excluded: chain A residue 2 LYS Chi-restraints excluded: chain A residue 5 LYS Chi-restraints excluded: chain A residue 6 LYS Chi-restraints excluded: chain A residue 7 LYS Chi-restraints excluded: chain D residue 2 GLU Chi-restraints excluded: chain D residue 4 GLU Chi-restraints excluded: chain D residue 7 TYR Chi-restraints excluded: chain E residue 5 LYS Chi-restraints excluded: chain F residue 7 TYR Chi-restraints excluded: chain G residue 2 LYS Chi-restraints excluded: chain G residue 5 LYS Chi-restraints excluded: chain G residue 6 LYS Chi-restraints excluded: chain H residue 2 GLU Chi-restraints excluded: chain H residue 4 GLU Chi-restraints excluded: chain H residue 5 TYR Chi-restraints excluded: chain H residue 7 TYR Chi-restraints excluded: chain J residue 3 TYR Chi-restraints excluded: chain K residue 5 LYS Chi-restraints excluded: chain L residue 2 GLU Chi-restraints excluded: chain L residue 7 TYR Chi-restraints excluded: chain M residue 7 LYS Chi-restraints excluded: chain N residue 2 GLU Chi-restraints excluded: chain O residue 5 LYS Chi-restraints excluded: chain P residue 2 GLU Chi-restraints excluded: chain P residue 4 GLU Chi-restraints excluded: chain P residue 5 TYR Chi-restraints excluded: chain Q residue 2 LYS Chi-restraints excluded: chain R residue 4 GLU Chi-restraints excluded: chain R residue 7 TYR Chi-restraints excluded: chain S residue 5 LYS Chi-restraints excluded: chain T residue 4 GLU Chi-restraints excluded: chain T residue 7 TYR Chi-restraints excluded: chain U residue 2 LYS Chi-restraints excluded: chain U residue 5 LYS Chi-restraints excluded: chain X residue 4 GLU Chi-restraints excluded: chain Y residue 2 LYS Chi-restraints excluded: chain Z residue 2 GLU Chi-restraints excluded: chain Z residue 7 TYR Chi-restraints excluded: chain 0 residue 6 LYS Chi-restraints excluded: chain 1 residue 3 TYR Chi-restraints excluded: chain 1 residue 4 GLU Chi-restraints excluded: chain 3 residue 2 GLU Chi-restraints excluded: chain 3 residue 3 TYR Chi-restraints excluded: chain 3 residue 4 GLU Chi-restraints excluded: chain 3 residue 7 TYR Chi-restraints excluded: chain 7 residue 4 GLU Chi-restraints excluded: chain 7 residue 5 TYR Chi-restraints excluded: chain 8 residue 5 LYS Chi-restraints excluded: chain 8 residue 6 LYS Chi-restraints excluded: chain 9 residue 4 GLU Chi-restraints excluded: chain a residue 5 LYS Chi-restraints excluded: chain b residue 4 GLU Chi-restraints excluded: chain e residue 2 LYS Chi-restraints excluded: chain e residue 5 LYS Chi-restraints excluded: chain f residue 7 TYR Chi-restraints excluded: chain g residue 6 LYS Chi-restraints excluded: chain h residue 4 GLU Chi-restraints excluded: chain j residue 3 TYR Chi-restraints excluded: chain j residue 4 GLU Chi-restraints excluded: chain k residue 5 LYS Chi-restraints excluded: chain k residue 6 LYS Chi-restraints excluded: chain l residue 4 GLU Chi-restraints excluded: chain m residue 6 LYS Chi-restraints excluded: chain n residue 3 TYR Chi-restraints excluded: chain n residue 7 TYR Chi-restraints excluded: chain o residue 5 LYS Chi-restraints excluded: chain p residue 2 GLU Chi-restraints excluded: chain p residue 4 GLU Chi-restraints excluded: chain p residue 7 TYR Chi-restraints excluded: chain q residue 4 LYS Chi-restraints excluded: chain q residue 6 LYS Chi-restraints excluded: chain q residue 7 LYS Chi-restraints excluded: chain s residue 7 LYS Chi-restraints excluded: chain t residue 3 TYR Chi-restraints excluded: chain t residue 4 GLU Chi-restraints excluded: chain t residue 7 TYR Chi-restraints excluded: chain u residue 6 LYS Chi-restraints excluded: chain v residue 4 GLU Chi-restraints excluded: chain w residue 5 LYS Chi-restraints excluded: chain x residue 4 GLU Chi-restraints excluded: chain x residue 7 TYR Chi-restraints excluded: chain y residue 2 LYS Chi-restraints excluded: chain y residue 5 LYS Chi-restraints excluded: chain y residue 7 LYS Chi-restraints excluded: chain z residue 2 GLU Chi-restraints excluded: chain z residue 4 GLU Chi-restraints excluded: chain AA residue 2 LYS Chi-restraints excluded: chain AA residue 5 LYS Chi-restraints excluded: chain AB residue 2 GLU Chi-restraints excluded: chain AC residue 5 LYS Chi-restraints excluded: chain AD residue 3 TYR Chi-restraints excluded: chain AD residue 4 GLU Chi-restraints excluded: chain AE residue 2 LYS Chi-restraints excluded: chain AF residue 2 GLU Chi-restraints excluded: chain AF residue 4 GLU Chi-restraints excluded: chain AG residue 5 LYS Chi-restraints excluded: chain AH residue 3 TYR Chi-restraints excluded: chain AH residue 4 GLU Chi-restraints excluded: chain AH residue 5 TYR Chi-restraints excluded: chain AI residue 6 LYS Chi-restraints excluded: chain AJ residue 4 GLU Chi-restraints excluded: chain AJ residue 7 TYR Chi-restraints excluded: chain AK residue 2 LYS Chi-restraints excluded: chain AK residue 6 LYS Chi-restraints excluded: chain AL residue 4 GLU Chi-restraints excluded: chain AL residue 6 GLU Chi-restraints excluded: chain AL residue 7 TYR Chi-restraints excluded: chain AM residue 5 LYS Chi-restraints excluded: chain AO residue 5 LYS Chi-restraints excluded: chain AO residue 6 LYS Chi-restraints excluded: chain AP residue 2 GLU Chi-restraints excluded: chain AR residue 4 GLU Chi-restraints excluded: chain AS residue 5 LYS Chi-restraints excluded: chain AS residue 6 LYS Chi-restraints excluded: chain AT residue 4 GLU Chi-restraints excluded: chain AT residue 7 TYR Chi-restraints excluded: chain AU residue 2 LYS Chi-restraints excluded: chain AU residue 5 LYS Chi-restraints excluded: chain AU residue 6 LYS Chi-restraints excluded: chain AU residue 7 LYS Chi-restraints excluded: chain AV residue 3 TYR Chi-restraints excluded: chain AV residue 7 TYR Chi-restraints excluded: chain AX residue 4 GLU Chi-restraints excluded: chain AY residue 2 LYS Chi-restraints excluded: chain AY residue 5 LYS Chi-restraints excluded: chain AZ residue 3 TYR Chi-restraints excluded: chain AZ residue 4 GLU Chi-restraints excluded: chain A0 residue 2 LYS Chi-restraints excluded: chain A0 residue 5 LYS Chi-restraints excluded: chain A1 residue 4 GLU Chi-restraints excluded: chain A1 residue 7 TYR Chi-restraints excluded: chain A2 residue 5 LYS Chi-restraints excluded: chain A2 residue 6 LYS Chi-restraints excluded: chain A2 residue 7 LYS Chi-restraints excluded: chain A3 residue 4 GLU Chi-restraints excluded: chain A3 residue 7 TYR Chi-restraints excluded: chain A4 residue 6 LYS Chi-restraints excluded: chain A5 residue 3 TYR Chi-restraints excluded: chain A6 residue 5 LYS Chi-restraints excluded: chain A8 residue 6 LYS Chi-restraints excluded: chain A9 residue 3 TYR Chi-restraints excluded: chain A9 residue 5 TYR Chi-restraints excluded: chain A9 residue 7 TYR Chi-restraints excluded: chain BA residue 2 LYS Chi-restraints excluded: chain BA residue 5 LYS Chi-restraints excluded: chain BB residue 2 GLU Chi-restraints excluded: chain BB residue 4 GLU Chi-restraints excluded: chain BC residue 5 LYS Chi-restraints excluded: chain BD residue 4 GLU Chi-restraints excluded: chain BE residue 2 LYS Chi-restraints excluded: chain BE residue 5 LYS Chi-restraints excluded: chain BF residue 4 GLU Chi-restraints excluded: chain BG residue 2 LYS Chi-restraints excluded: chain BG residue 5 LYS Chi-restraints excluded: chain BG residue 7 LYS Chi-restraints excluded: chain BI residue 6 LYS Chi-restraints excluded: chain BJ residue 3 TYR Chi-restraints excluded: chain BJ residue 4 GLU Chi-restraints excluded: chain BK residue 2 LYS Chi-restraints excluded: chain BK residue 5 LYS Chi-restraints excluded: chain BK residue 7 LYS Chi-restraints excluded: chain BL residue 2 GLU Chi-restraints excluded: chain BL residue 3 TYR Chi-restraints excluded: chain BL residue 4 GLU Chi-restraints excluded: chain BL residue 7 TYR Chi-restraints excluded: chain BM residue 7 LYS Chi-restraints excluded: chain BN residue 4 GLU Chi-restraints excluded: chain BP residue 4 GLU Chi-restraints excluded: chain BP residue 7 TYR Chi-restraints excluded: chain BQ residue 2 LYS Chi-restraints excluded: chain BQ residue 5 LYS Chi-restraints excluded: chain BQ residue 7 LYS Chi-restraints excluded: chain BR residue 3 TYR Chi-restraints excluded: chain BR residue 4 GLU Chi-restraints excluded: chain BS residue 2 LYS Chi-restraints excluded: chain BS residue 6 LYS Chi-restraints excluded: chain BT residue 2 GLU Chi-restraints excluded: chain BT residue 4 GLU Chi-restraints excluded: chain BT residue 7 TYR Chi-restraints excluded: chain BU residue 6 LYS Chi-restraints excluded: chain BU residue 7 LYS Chi-restraints excluded: chain BW residue 2 LYS Chi-restraints excluded: chain BW residue 4 LYS Chi-restraints excluded: chain BW residue 5 LYS Chi-restraints excluded: chain BW residue 7 LYS Chi-restraints excluded: chain BX residue 2 GLU Chi-restraints excluded: chain BX residue 4 GLU Chi-restraints excluded: chain BX residue 7 TYR Chi-restraints excluded: chain BY residue 2 LYS Chi-restraints excluded: chain BY residue 5 LYS Chi-restraints excluded: chain BZ residue 2 GLU Chi-restraints excluded: chain B0 residue 2 LYS Chi-restraints excluded: chain B0 residue 4 LYS Chi-restraints excluded: chain B1 residue 2 GLU Chi-restraints excluded: chain B1 residue 4 GLU Chi-restraints excluded: chain B1 residue 5 TYR Chi-restraints excluded: chain B2 residue 2 LYS Chi-restraints excluded: chain B2 residue 4 LYS Chi-restraints excluded: chain B3 residue 3 TYR Chi-restraints excluded: chain B3 residue 5 TYR Chi-restraints excluded: chain B3 residue 7 TYR Chi-restraints excluded: chain B4 residue 2 LYS Chi-restraints excluded: chain B5 residue 2 GLU Chi-restraints excluded: chain B5 residue 4 GLU Chi-restraints excluded: chain B5 residue 7 TYR Chi-restraints excluded: chain B6 residue 2 LYS Chi-restraints excluded: chain B6 residue 3 LYS Chi-restraints excluded: chain B7 residue 2 GLU Chi-restraints excluded: chain B7 residue 3 TYR Chi-restraints excluded: chain B7 residue 7 TYR Chi-restraints excluded: chain B8 residue 2 LYS Chi-restraints excluded: chain B9 residue 2 GLU Chi-restraints excluded: chain B9 residue 4 GLU Chi-restraints excluded: chain CA residue 2 LYS Chi-restraints excluded: chain CB residue 2 GLU Chi-restraints excluded: chain CB residue 3 TYR Chi-restraints excluded: chain CB residue 5 TYR Chi-restraints excluded: chain CB residue 7 TYR Chi-restraints excluded: chain CC residue 2 LYS Chi-restraints excluded: chain CD residue 3 TYR Chi-restraints excluded: chain CD residue 4 GLU Chi-restraints excluded: chain CD residue 7 TYR Chi-restraints excluded: chain CE residue 2 LYS Chi-restraints excluded: chain CE residue 5 LYS Chi-restraints excluded: chain CF residue 2 GLU Chi-restraints excluded: chain CG residue 2 LYS Chi-restraints excluded: chain CG residue 5 LYS Chi-restraints excluded: chain CH residue 4 GLU Chi-restraints excluded: chain CH residue 5 TYR Chi-restraints excluded: chain CH residue 7 TYR Chi-restraints excluded: chain CI residue 4 LYS Chi-restraints excluded: chain CI residue 5 LYS Chi-restraints excluded: chain CJ residue 2 GLU Chi-restraints excluded: chain CJ residue 4 GLU Chi-restraints excluded: chain CJ residue 7 TYR Chi-restraints excluded: chain CK residue 2 LYS Chi-restraints excluded: chain CL residue 3 TYR Chi-restraints excluded: chain CL residue 4 GLU Chi-restraints excluded: chain CL residue 5 TYR Chi-restraints excluded: chain CL residue 7 TYR Chi-restraints excluded: chain CM residue 2 LYS Chi-restraints excluded: chain CM residue 4 LYS Chi-restraints excluded: chain CM residue 6 LYS Chi-restraints excluded: chain CN residue 2 GLU Chi-restraints excluded: chain CN residue 4 GLU Chi-restraints excluded: chain CO residue 2 LYS Chi-restraints excluded: chain CO residue 3 LYS Chi-restraints excluded: chain CO residue 5 LYS Chi-restraints excluded: chain CQ residue 2 LYS Chi-restraints excluded: chain CQ residue 5 LYS Chi-restraints excluded: chain CR residue 4 GLU Chi-restraints excluded: chain CS residue 2 LYS Chi-restraints excluded: chain CS residue 4 LYS Chi-restraints excluded: chain CT residue 4 GLU Chi-restraints excluded: chain CU residue 2 LYS Chi-restraints excluded: chain CV residue 3 TYR Chi-restraints excluded: chain CV residue 4 GLU Chi-restraints excluded: chain CV residue 5 TYR Chi-restraints excluded: chain CW residue 2 LYS Chi-restraints excluded: chain CX residue 3 TYR Chi-restraints excluded: chain CX residue 4 GLU Chi-restraints excluded: chain CX residue 5 TYR Chi-restraints excluded: chain CZ residue 2 GLU Chi-restraints excluded: chain CZ residue 7 TYR Chi-restraints excluded: chain C0 residue 2 LYS Chi-restraints excluded: chain C0 residue 5 LYS Chi-restraints excluded: chain C1 residue 2 GLU Chi-restraints excluded: chain C1 residue 3 TYR Chi-restraints excluded: chain C1 residue 4 GLU Chi-restraints excluded: chain C1 residue 7 TYR Chi-restraints excluded: chain C2 residue 2 LYS Chi-restraints excluded: chain C3 residue 3 TYR Chi-restraints excluded: chain C3 residue 4 GLU Chi-restraints excluded: chain C3 residue 5 TYR Chi-restraints excluded: chain C4 residue 2 LYS Chi-restraints excluded: chain C4 residue 5 LYS Chi-restraints excluded: chain C5 residue 4 GLU Chi-restraints excluded: chain C6 residue 2 LYS Chi-restraints excluded: chain C6 residue 4 LYS Chi-restraints excluded: chain C6 residue 5 LYS Chi-restraints excluded: chain C7 residue 3 TYR Chi-restraints excluded: chain C7 residue 4 GLU Chi-restraints excluded: chain C7 residue 5 TYR Chi-restraints excluded: chain C7 residue 7 TYR Chi-restraints excluded: chain C8 residue 2 LYS Chi-restraints excluded: chain C8 residue 3 LYS Chi-restraints excluded: chain C8 residue 5 LYS Chi-restraints excluded: chain C9 residue 2 GLU Chi-restraints excluded: chain C9 residue 3 TYR Chi-restraints excluded: chain C9 residue 4 GLU Chi-restraints excluded: chain C9 residue 7 TYR Chi-restraints excluded: chain DA residue 2 LYS Chi-restraints excluded: chain DA residue 5 LYS Chi-restraints excluded: chain DB residue 3 TYR Chi-restraints excluded: chain DB residue 7 TYR Chi-restraints excluded: chain DC residue 5 LYS Chi-restraints excluded: chain DD residue 3 TYR Chi-restraints excluded: chain DD residue 4 GLU Chi-restraints excluded: chain DD residue 5 TYR Chi-restraints excluded: chain DE residue 2 LYS Chi-restraints excluded: chain DG residue 2 LYS Chi-restraints excluded: chain DG residue 6 LYS Chi-restraints excluded: chain DH residue 2 GLU Chi-restraints excluded: chain DH residue 3 TYR Chi-restraints excluded: chain DH residue 4 GLU Chi-restraints excluded: chain DH residue 7 TYR Chi-restraints excluded: chain DI residue 2 LYS Chi-restraints excluded: chain DI residue 7 LYS Chi-restraints excluded: chain DJ residue 2 GLU Chi-restraints excluded: chain DJ residue 4 GLU Chi-restraints excluded: chain DJ residue 7 TYR Chi-restraints excluded: chain DK residue 2 LYS Chi-restraints excluded: chain DL residue 3 TYR Chi-restraints excluded: chain DL residue 4 GLU Chi-restraints excluded: chain DL residue 7 TYR Chi-restraints excluded: chain DM residue 2 LYS Chi-restraints excluded: chain DN residue 2 GLU Chi-restraints excluded: chain DN residue 3 TYR Chi-restraints excluded: chain DO residue 2 LYS Chi-restraints excluded: chain DP residue 7 TYR Chi-restraints excluded: chain DQ residue 2 LYS Chi-restraints excluded: chain DQ residue 4 LYS Chi-restraints excluded: chain DQ residue 5 LYS Chi-restraints excluded: chain DR residue 2 GLU Chi-restraints excluded: chain DR residue 4 GLU Chi-restraints excluded: chain DS residue 2 LYS Chi-restraints excluded: chain DT residue 3 TYR Chi-restraints excluded: chain DT residue 4 GLU Chi-restraints excluded: chain DT residue 5 TYR Chi-restraints excluded: chain DU residue 2 LYS Chi-restraints excluded: chain DU residue 5 LYS Chi-restraints excluded: chain DV residue 4 GLU Chi-restraints excluded: chain DV residue 7 TYR Chi-restraints excluded: chain DW residue 2 LYS Chi-restraints excluded: chain DW residue 4 LYS Chi-restraints excluded: chain DW residue 6 LYS Chi-restraints excluded: chain DX residue 3 TYR Chi-restraints excluded: chain DX residue 4 GLU Chi-restraints excluded: chain DX residue 7 TYR Chi-restraints excluded: chain DY residue 5 LYS Chi-restraints excluded: chain DZ residue 2 GLU Chi-restraints excluded: chain D1 residue 2 GLU Chi-restraints excluded: chain D1 residue 3 TYR Chi-restraints excluded: chain D1 residue 7 TYR Chi-restraints excluded: chain D3 residue 4 GLU Chi-restraints excluded: chain D3 residue 5 TYR Chi-restraints excluded: chain D4 residue 2 LYS Chi-restraints excluded: chain D4 residue 5 LYS Chi-restraints excluded: chain D5 residue 3 TYR Chi-restraints excluded: chain D5 residue 7 TYR Chi-restraints excluded: chain D6 residue 2 LYS Chi-restraints excluded: chain D6 residue 5 LYS Chi-restraints excluded: chain D6 residue 6 LYS Chi-restraints excluded: chain D7 residue 4 GLU Chi-restraints excluded: chain D7 residue 7 TYR Chi-restraints excluded: chain D8 residue 2 LYS Chi-restraints excluded: chain D9 residue 2 GLU Chi-restraints excluded: chain D9 residue 7 TYR Chi-restraints excluded: chain EA residue 2 LYS Chi-restraints excluded: chain EA residue 3 LYS Chi-restraints excluded: chain EA residue 4 LYS Chi-restraints excluded: chain EA residue 5 LYS Chi-restraints excluded: chain EB residue 3 TYR Chi-restraints excluded: chain EB residue 4 GLU Chi-restraints excluded: chain EC residue 6 LYS Chi-restraints excluded: chain ED residue 2 GLU Chi-restraints excluded: chain ED residue 4 GLU Chi-restraints excluded: chain ED residue 7 TYR Chi-restraints excluded: chain EE residue 2 LYS Chi-restraints excluded: chain EF residue 4 GLU Chi-restraints excluded: chain EF residue 7 TYR Chi-restraints excluded: chain EG residue 2 LYS Chi-restraints excluded: chain EG residue 4 LYS Chi-restraints excluded: chain EG residue 5 LYS Chi-restraints excluded: chain EH residue 2 GLU Chi-restraints excluded: chain EH residue 3 TYR Chi-restraints excluded: chain EH residue 4 GLU Chi-restraints excluded: chain EH residue 7 TYR Chi-restraints excluded: chain EI residue 2 LYS Chi-restraints excluded: chain EI residue 5 LYS Chi-restraints excluded: chain EJ residue 2 GLU Chi-restraints excluded: chain EJ residue 3 TYR Chi-restraints excluded: chain EJ residue 7 TYR Chi-restraints excluded: chain EK residue 4 LYS Chi-restraints excluded: chain EK residue 5 LYS Chi-restraints excluded: chain EL residue 2 GLU Chi-restraints excluded: chain EL residue 3 TYR Chi-restraints excluded: chain EL residue 4 GLU Chi-restraints excluded: chain EL residue 7 TYR Chi-restraints excluded: chain EM residue 2 LYS Chi-restraints excluded: chain EM residue 5 LYS Chi-restraints excluded: chain EN residue 2 GLU Chi-restraints excluded: chain EN residue 4 GLU Chi-restraints excluded: chain EN residue 7 TYR Chi-restraints excluded: chain EO residue 2 LYS Chi-restraints excluded: chain EP residue 4 GLU Chi-restraints excluded: chain EQ residue 2 LYS Chi-restraints excluded: chain ER residue 2 GLU Chi-restraints excluded: chain ER residue 4 GLU Chi-restraints excluded: chain ER residue 7 TYR Chi-restraints excluded: chain ES residue 2 LYS Chi-restraints excluded: chain ET residue 2 GLU Chi-restraints excluded: chain ET residue 4 GLU Chi-restraints excluded: chain EU residue 2 LYS Chi-restraints excluded: chain EU residue 4 LYS Chi-restraints excluded: chain EV residue 2 GLU Chi-restraints excluded: chain EV residue 3 TYR Chi-restraints excluded: chain EV residue 4 GLU Chi-restraints excluded: chain EV residue 7 TYR Chi-restraints excluded: chain EW residue 2 LYS Chi-restraints excluded: chain EW residue 5 LYS Chi-restraints excluded: chain EX residue 3 TYR Chi-restraints excluded: chain EX residue 4 GLU Chi-restraints excluded: chain EX residue 7 TYR Chi-restraints excluded: chain EY residue 2 LYS Chi-restraints excluded: chain EY residue 5 LYS Chi-restraints excluded: chain EZ residue 2 GLU Chi-restraints excluded: chain EZ residue 4 GLU Chi-restraints excluded: chain E0 residue 2 LYS Chi-restraints excluded: chain E0 residue 4 LYS Chi-restraints excluded: chain E1 residue 4 GLU Chi-restraints excluded: chain E2 residue 2 LYS Chi-restraints excluded: chain E2 residue 4 LYS Chi-restraints excluded: chain E3 residue 3 TYR Chi-restraints excluded: chain E3 residue 4 GLU Chi-restraints excluded: chain E3 residue 5 TYR Chi-restraints excluded: chain E4 residue 5 LYS Chi-restraints excluded: chain E5 residue 2 GLU Chi-restraints excluded: chain E5 residue 4 GLU Chi-restraints excluded: chain E6 residue 2 LYS Chi-restraints excluded: chain E6 residue 3 LYS Chi-restraints excluded: chain E6 residue 4 LYS Chi-restraints excluded: chain E6 residue 6 LYS Chi-restraints excluded: chain E7 residue 2 GLU Chi-restraints excluded: chain E7 residue 3 TYR Chi-restraints excluded: chain E7 residue 4 GLU Chi-restraints excluded: chain E7 residue 5 TYR Chi-restraints excluded: chain E7 residue 7 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: chunk 0 optimal weight: 2.9990 overall best weight: 50.0000 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3260 r_free = 0.3260 target = 0.038175 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3098 r_free = 0.3098 target = 0.034719 restraints weight = 157186.944| |-----------------------------------------------------------------------------| r_work (start): 0.3084 rms_B_bonded: 3.03 r_work: 0.2972 rms_B_bonded: 3.17 restraints_weight: 0.5000 r_work (final): 0.2972 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8866 moved from start: 1.1980 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.090 0.326 22320 Z= 4.082 Angle : 3.829 27.950 29520 Z= 1.733 Chirality : 0.247 0.691 1440 Planarity : 0.015 0.045 2280 Dihedral : 31.649 89.955 2640 Min Nonbonded Distance : 1.919 Molprobity Statistics. All-atom Clashscore : 109.96 Ramachandran Plot: Outliers : 0.21 % Allowed : 48.23 % Favored : 51.56 % Rotamer: Outliers : 31.67 % Allowed : 35.62 % Favored : 32.71 % Cbeta Deviations : 17.36 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 5.42 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -7.54 (0.12), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -5.74 (0.09), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.105 0.012 TYR R 3 Details of bonding type rmsd covalent geometry : bond 0.09007 (22080) covalent geometry : angle 3.82866 (29520) Misc. bond : bond 0.00793 ( 240) =============================================================================== Job complete usr+sys time: 13973.38 seconds wall clock time: 244 minutes 18.96 seconds (14658.96 seconds total)