Starting phenix.real_space_refine on Mon Oct 26 07:54:56 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9d70_46599/10_2026/9d70_46599.cif Found real_map, /net/cci-nas-00/data/ceres_data/9d70_46599/10_2026/9d70_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 { model { file = "/net/cci-nas-00/data/ceres_data/9d70_46599/10_2026/9d70_46599.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9d70_46599/10_2026/9d70_46599.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/9d70_46599/10_2026/9d70_46599.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9d70_46599/10_2026/9d70_46599.map" } resolution = 3.3 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- 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): 0.01s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.3rc1-6221/lib/python3.11/site-packages/chem_data/mon_lib" Total number of atoms: 20880 Number of models: 1 Model: "" Number of chains: 3 Chain: "B" 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="OG9 B 1 " pdbres="LYS B 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: "C" 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="OG9 C 1 " pdbres="GLU C 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: "B" 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: A, E, G, I, K, M, O, Q, S, U, W, Y, 0, 2, 4, 6, 8, a, c, e, g, i, k, m, o, q, s, u, w, y, AA, AC, AE, AG, AI, AK, AM, AO, AQ, AS, AU, AW, AY, A0, A2, A4, A6, A8, BA, BC, BE, BG, BI, BK, BM, BO, BQ, BS, BU, BW, BY, B0, B2, B4, B6, B8, CA, CC, CE, CG, CI, CK, CM, CO, CQ, CS, CU, CW, CY, C0, C2, C4, C6, C8, DA, DC, DE, DG, DI, DK, DM, DO, DQ, DS, DU, DW, DY, D0, D2, D4, D6, D8, EA, EC, EE, EG, EI, EK, EM, EO, EQ, ES, EU, EW, EY, E0, E2, E4, E6, D, F, H, J, L, N, P, R, T, V, X, Z, 1, 3, 5, 7, 9, b, d, f, h, j, l, n, p, r, t, v, x, z, AB, AD, AF, AH, AJ, AL, AN, AP, AR, AT, AV, AX, AZ, A1, A3, A5, A7, A9, BB, BD, BF, BH, BJ, BL, BN, BP, BR, BT, BV, BX, BZ, B1, B3, B5, B7, B9, CB, CD, CF, CH, CJ, CL, CN, CP, CR, CT, CV, CX, CZ, C1, C3, C5, C7, C9, DB, DD, DF, DH, DJ, DL, DN, DP, DR, DT, DV, DX, DZ, D1, D3, D5, D7, D9, EB, ED, EF, EH, EJ, EL, EN, EP, ER, ET, EV, EX, EZ, E1, E3, E5, E7 Time building chain proxies: 2.48, per 1000 atoms: 0.12 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: 2.12 Conformation dependent library (CDL) restraints added in 495.6 milliseconds 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: 0.96 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: 2.74 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: 0.10 Found NCS groups: ncs_group { reference = chain 'B' selection = chain 'A' selection = chain 'E' selection = chain 'G' selection = chain 'I' selection = chain 'K' selection = chain 'M' selection = chain 'O' selection = chain 'Q' selection = chain 'S' selection = chain 'U' selection = chain 'W' selection = chain 'Y' selection = chain '0' selection = chain '2' selection = chain '4' selection = chain '6' selection = chain '8' selection = chain 'a' selection = chain 'c' selection = chain 'e' selection = chain 'g' selection = chain 'i' selection = chain 'k' selection = chain 'm' selection = chain 'o' selection = chain 'q' selection = chain 's' selection = chain 'u' selection = chain 'w' selection = chain 'y' selection = chain 'AA' selection = chain 'AC' selection = chain 'AE' selection = chain 'AG' selection = chain 'AI' selection = chain 'AK' selection = chain 'AM' selection = chain 'AO' selection = chain 'AQ' selection = chain 'AS' selection = chain 'AU' selection = chain 'AW' selection = chain 'AY' selection = chain 'A0' selection = chain 'A2' selection = chain 'A4' selection = chain 'A6' selection = chain 'A8' selection = chain 'BA' selection = chain 'BC' selection = chain 'BE' selection = chain 'BG' selection = chain 'BI' selection = chain 'BK' selection = chain 'BM' selection = chain 'BO' selection = chain 'BQ' selection = chain 'BS' selection = chain 'BU' selection = chain 'BW' selection = chain 'BY' selection = chain 'B0' selection = chain 'B2' selection = chain 'B4' selection = chain 'B6' selection = chain 'B8' selection = chain 'CA' selection = chain 'CC' selection = chain 'CE' selection = chain 'CG' selection = chain 'CI' selection = chain 'CK' selection = chain 'CM' selection = chain 'CO' selection = chain 'CQ' selection = chain 'CS' selection = chain 'CU' selection = chain 'CW' selection = chain 'CY' selection = chain 'C0' selection = chain 'C2' selection = chain 'C4' selection = chain 'C6' selection = chain 'C8' selection = chain 'DA' selection = chain 'DC' selection = chain 'DE' selection = chain 'DG' selection = chain 'DI' selection = chain 'DK' selection = chain 'DM' selection = chain 'DO' selection = chain 'DQ' selection = chain 'DS' selection = chain 'DU' selection = chain 'DW' selection = chain 'DY' selection = chain 'D0' selection = chain 'D2' selection = chain 'D4' selection = chain 'D6' selection = chain 'D8' selection = chain 'EA' selection = chain 'EC' selection = chain 'EE' selection = chain 'EG' selection = chain 'EI' selection = chain 'EK' selection = chain 'EM' selection = chain 'EO' selection = chain 'EQ' selection = chain 'ES' selection = chain 'EU' selection = chain 'EW' selection = chain 'EY' selection = chain 'E0' selection = chain 'E2' selection = chain 'E4' selection = chain 'E6' } ncs_group { reference = chain 'C' selection = chain 'D' selection = chain 'F' selection = chain 'H' selection = chain 'J' selection = chain 'L' selection = chain 'N' selection = chain 'P' selection = chain 'R' selection = chain 'T' selection = chain 'V' selection = chain 'X' selection = chain 'Z' selection = chain '1' selection = chain '3' selection = chain '5' selection = chain '7' selection = chain '9' selection = chain 'b' selection = chain 'd' selection = chain 'f' selection = chain 'h' selection = chain 'j' selection = chain 'l' selection = chain 'n' selection = chain 'p' selection = chain 'r' selection = chain 't' selection = chain 'v' selection = chain 'x' selection = chain 'z' selection = chain '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 'A1' selection = chain 'A3' selection = chain 'A5' selection = chain 'A7' selection = chain 'A9' selection = chain 'BB' selection = chain 'BD' selection = chain 'BF' selection = chain 'BH' selection = chain 'BJ' selection = chain 'BL' selection = chain 'BN' selection = chain 'BP' selection = chain 'BR' selection = chain 'BT' selection = chain 'BV' selection = chain 'BX' selection = chain 'BZ' selection = chain 'B1' selection = chain 'B3' selection = chain 'B5' selection = chain 'B7' selection = chain 'B9' selection = chain 'CB' selection = chain 'CD' selection = chain 'CF' selection = chain 'CH' selection = chain 'CJ' selection = chain 'CL' selection = chain 'CN' selection = chain 'CP' selection = chain 'CR' selection = chain 'CT' selection = chain 'CV' selection = chain 'CX' selection = chain 'CZ' selection = chain 'C1' selection = chain 'C3' selection = chain 'C5' selection = chain 'C7' selection = chain 'C9' selection = chain 'DB' selection = chain 'DD' selection = chain 'DF' selection = chain 'DH' selection = chain 'DJ' selection = chain 'DL' selection = chain 'DN' selection = chain 'DP' selection = chain 'DR' selection = chain 'DT' selection = chain 'DV' selection = chain 'DX' selection = chain 'DZ' selection = chain 'D1' selection = chain 'D3' selection = chain 'D5' selection = chain 'D7' selection = chain 'D9' selection = chain 'EB' selection = chain 'ED' selection = chain 'EF' selection = chain 'EH' selection = chain 'EJ' selection = chain 'EL' selection = chain 'EN' selection = chain 'EP' selection = chain 'ER' selection = chain 'ET' selection = chain 'EV' selection = chain 'EX' selection = chain 'EZ' selection = chain 'E1' selection = chain 'E3' selection = chain 'E5' selection = chain 'E7' } 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: 3.140 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.040 Extract box with map and model: 0.340 Check model and map are aligned: 0.070 Set scattering table: 0.050 Process input model: 12.840 Find NCS groups from input model: 0.340 Set up NCS constraints: 0.270 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.170 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 18.270 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8237 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 values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -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/Z covalent geometry : bond 0.01324 / 0.67 (22080) covalent geometry : angle 1.28266 / 0.60 (29520) Misc. bond : bond 0.00076 / 0.04 ( 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 : 0.737 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: C 2 GLU cc_start: 0.8779 (pm20) cc_final: 0.8535 (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: 0.7911 (t80) REVERT: F 2 GLU cc_start: 0.8802 (pm20) cc_final: 0.8540 (pm20) REVERT: F 3 TYR cc_start: 0.8810 (t80) cc_final: 0.7928 (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: 0.8484 (pm20) REVERT: L 3 TYR cc_start: 0.8916 (t80) cc_final: 0.8552 (t80) REVERT: N 2 GLU cc_start: 0.8780 (pm20) cc_final: 0.8258 (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: 0.8004 (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: 0.7759 (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: 0.7737 (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: 0.8023 (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: 0.8421 (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: 0.8813 (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: 0.8018 (t80) REVERT: 9 5 TYR cc_start: 0.7206 (m-80) cc_final: 0.6813 (m-10) REVERT: b 3 TYR cc_start: 0.8962 (t80) cc_final: 0.7922 (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: 0.8110 (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: 0.8551 (pm20) REVERT: h 3 TYR cc_start: 0.8964 (t80) cc_final: 0.7817 (t80) REVERT: h 6 GLU cc_start: 0.7673 (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: 0.8853 (tppt) REVERT: l 3 TYR cc_start: 0.8961 (t80) cc_final: 0.7956 (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: 0.8936 (t80) cc_final: 0.7835 (t80) REVERT: p 5 TYR cc_start: 0.7198 (m-80) cc_final: 0.6652 (m-80) REVERT: r 2 GLU cc_start: 0.8749 (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: 0.8218 (t80) REVERT: v 2 GLU cc_start: 0.8798 (pm20) cc_final: 0.8504 (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: 0.8354 (pm20) REVERT: x 3 TYR cc_start: 0.8909 (t80) cc_final: 0.8195 (t80) REVERT: x 6 GLU cc_start: 0.7674 (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: 0.8027 (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: 0.8013 (t80) REVERT: AF 2 GLU cc_start: 0.8784 (pm20) cc_final: 0.8501 (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: 0.8341 (t80) REVERT: AJ 2 GLU cc_start: 0.8793 (pm20) cc_final: 0.8481 (pm20) REVERT: AJ 3 TYR cc_start: 0.8827 (t80) cc_final: 0.7858 (t80) REVERT: AJ 6 GLU cc_start: 0.7690 (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: 0.8622 (pm20) REVERT: AN 3 TYR cc_start: 0.8854 (t80) cc_final: 0.8050 (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: 0.8163 (t80) REVERT: AP 6 GLU cc_start: 0.7726 (tm-30) cc_final: 0.6955 (tm-30) REVERT: AQ 7 LYS cc_start: 0.9199 (tptm) cc_final: 0.8996 (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: 0.6194 (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: 0.7746 (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: 0.8850 (t80) cc_final: 0.7366 (t80) REVERT: AZ 6 GLU cc_start: 0.7648 (tm-30) cc_final: 0.6861 (tm-30) REVERT: A1 2 GLU cc_start: 0.8777 (pm20) cc_final: 0.8470 (pm20) REVERT: A1 3 TYR cc_start: 0.8965 (t80) cc_final: 0.7849 (t80) REVERT: A1 5 TYR cc_start: 0.6785 (m-80) cc_final: 0.6408 (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: 0.8181 (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: 0.8815 (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: 0.8472 (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: BF 2 GLU cc_start: 0.8736 (pm20) cc_final: 0.8413 (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: 0.9051 (tppt) REVERT: BL 3 TYR cc_start: 0.8919 (t80) cc_final: 0.7719 (t80) REVERT: BM 7 LYS cc_start: 0.9185 (tptm) cc_final: 0.8885 (tppt) REVERT: BN 3 TYR cc_start: 0.8812 (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: 0.8880 (t80) cc_final: 0.7994 (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: 0.8726 (t80) cc_final: 0.7780 (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: 0.8031 (t80) REVERT: BU 2 LYS cc_start: 0.7816 (mtpp) cc_final: 0.7412 (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: 0.8238 (tptm) cc_final: 0.7666 (pttm) REVERT: BX 3 TYR cc_start: 0.8583 (t80) cc_final: 0.7619 (t80) REVERT: BY 4 LYS cc_start: 0.8851 (tttm) cc_final: 0.8583 (tmmt) REVERT: BZ 3 TYR cc_start: 0.8663 (t80) cc_final: 0.7432 (t80) REVERT: B0 4 LYS cc_start: 0.8921 (tttm) cc_final: 0.8720 (ttmm) 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: 0.7300 (t80) REVERT: B1 6 GLU cc_start: 0.7793 (tm-30) cc_final: 0.7423 (tm-30) REVERT: B2 6 LYS cc_start: 0.8276 (tptm) cc_final: 0.8013 (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: 0.7089 (m-80) cc_final: 0.6704 (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: 0.8373 (t80) REVERT: B7 2 GLU cc_start: 0.8738 (pm20) cc_final: 0.8407 (pm20) REVERT: B7 3 TYR cc_start: 0.8752 (t80) cc_final: 0.7929 (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: 0.8063 (tptp) REVERT: B9 2 GLU cc_start: 0.8796 (pm20) cc_final: 0.8469 (pm20) REVERT: B9 3 TYR cc_start: 0.8708 (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: 0.8713 (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: 0.7592 (tm-30) REVERT: CC 4 LYS cc_start: 0.8841 (tttm) cc_final: 0.8616 (ttmm) REVERT: CC 6 LYS cc_start: 0.8374 (tptm) cc_final: 0.8107 (tptp) REVERT: CD 3 TYR cc_start: 0.8750 (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: 0.8783 (pm20) cc_final: 0.8340 (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: 0.7098 (t80) REVERT: CI 6 LYS cc_start: 0.8446 (tptm) cc_final: 0.8143 (tptp) REVERT: CJ 2 GLU cc_start: 0.8704 (pm20) cc_final: 0.8426 (pm20) REVERT: CJ 3 TYR cc_start: 0.8675 (t80) cc_final: 0.7583 (t80) REVERT: CK 4 LYS cc_start: 0.8995 (tttm) cc_final: 0.8788 (ttmm) REVERT: CL 2 GLU cc_start: 0.8772 (pm20) cc_final: 0.8391 (pm20) REVERT: CL 3 TYR cc_start: 0.8845 (t80) cc_final: 0.7786 (t80) REVERT: CL 6 GLU cc_start: 0.7720 (tm-30) cc_final: 0.7469 (tm-30) REVERT: CM 4 LYS cc_start: 0.8905 (tttm) cc_final: 0.8686 (ttmm) REVERT: CM 6 LYS cc_start: 0.8398 (tptm) cc_final: 0.8093 (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: 0.8094 (tptp) REVERT: CP 3 TYR cc_start: 0.8691 (t80) cc_final: 0.7973 (t80) 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: 0.7321 (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: 0.8020 (tptp) REVERT: CT 2 GLU cc_start: 0.8751 (pm20) cc_final: 0.8259 (pm20) REVERT: CT 3 TYR cc_start: 0.8774 (t80) cc_final: 0.7876 (t80) REVERT: CT 5 TYR cc_start: 0.7047 (m-80) cc_final: 0.6546 (m-10) REVERT: CU 4 LYS cc_start: 0.8924 (tttm) cc_final: 0.8701 (ttmm) REVERT: CV 3 TYR cc_start: 0.8833 (t80) cc_final: 0.7667 (t80) REVERT: CV 6 GLU cc_start: 0.7827 (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: 0.7774 (t80) REVERT: CX 6 GLU cc_start: 0.7671 (tm-30) cc_final: 0.6890 (tm-30) REVERT: CZ 3 TYR cc_start: 0.8757 (t80) cc_final: 0.7950 (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: 0.8052 (tptp) REVERT: C1 3 TYR cc_start: 0.8834 (t80) cc_final: 0.7380 (t80) REVERT: C1 6 GLU cc_start: 0.7797 (tm-30) cc_final: 0.7326 (tm-30) REVERT: C2 6 LYS cc_start: 0.8139 (tptm) cc_final: 0.7889 (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: 0.7874 (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: 0.8451 (pm20) REVERT: C7 3 TYR cc_start: 0.8642 (t80) cc_final: 0.7502 (t80) REVERT: C7 6 GLU cc_start: 0.7752 (tm-30) cc_final: 0.7019 (tm-30) REVERT: C8 6 LYS cc_start: 0.8426 (tptm) cc_final: 0.8071 (tptp) REVERT: C9 3 TYR cc_start: 0.8793 (t80) cc_final: 0.7462 (t80) REVERT: C9 5 TYR cc_start: 0.7072 (m-80) cc_final: 0.6655 (m-80) REVERT: DA 6 LYS cc_start: 0.8323 (tptm) cc_final: 0.8116 (tptp) REVERT: DB 2 GLU cc_start: 0.8701 (pm20) cc_final: 0.8422 (pm20) REVERT: DB 3 TYR cc_start: 0.8664 (t80) cc_final: 0.7429 (t80) REVERT: DB 6 GLU cc_start: 0.7558 (tm-30) cc_final: 0.7255 (tm-30) REVERT: DC 4 LYS cc_start: 0.8921 (tttm) cc_final: 0.8687 (ttmm) REVERT: DC 5 LYS cc_start: 0.8362 (mttm) cc_final: 0.7691 (mtmm) REVERT: DC 6 LYS cc_start: 0.8342 (tptm) cc_final: 0.8087 (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 4 LYS cc_start: 0.8875 (tttm) cc_final: 0.8639 (ttmm) REVERT: DE 6 LYS cc_start: 0.8456 (tptm) cc_final: 0.8219 (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: 0.8147 (tptm) cc_final: 0.7891 (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: 0.7758 (t80) REVERT: DH 6 GLU cc_start: 0.7805 (tm-30) cc_final: 0.7197 (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: 0.8708 (ttmm) REVERT: DL 2 GLU cc_start: 0.8731 (pm20) cc_final: 0.8493 (pm20) REVERT: DL 3 TYR cc_start: 0.8617 (t80) cc_final: 0.7200 (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: 0.8627 (ttmm) REVERT: DM 6 LYS cc_start: 0.8393 (tptm) cc_final: 0.8169 (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: 0.8688 (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: 0.8523 (pm20) REVERT: DR 3 TYR cc_start: 0.8824 (t80) cc_final: 0.7188 (t80) REVERT: DR 6 GLU cc_start: 0.7711 (tm-30) cc_final: 0.6937 (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: 0.8196 (tptp) REVERT: DV 2 GLU cc_start: 0.8751 (pm20) cc_final: 0.8259 (pm20) REVERT: DV 3 TYR cc_start: 0.8663 (t80) cc_final: 0.7765 (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: 0.8013 (tptp) REVERT: DX 3 TYR cc_start: 0.8711 (t80) cc_final: 0.7443 (t80) REVERT: DX 6 GLU cc_start: 0.7706 (tm-30) cc_final: 0.7045 (tm-30) REVERT: DY 6 LYS cc_start: 0.8249 (tptm) cc_final: 0.8042 (tptp) REVERT: DZ 3 TYR cc_start: 0.8717 (t80) cc_final: 0.7692 (t80) REVERT: D0 4 LYS cc_start: 0.8928 (tttm) cc_final: 0.8691 (ttmm) REVERT: D0 6 LYS cc_start: 0.8472 (tptm) cc_final: 0.8240 (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: 0.7938 (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: 0.7890 (t80) REVERT: D3 5 TYR cc_start: 0.6786 (m-80) cc_final: 0.6354 (m-80) REVERT: D4 5 LYS cc_start: 0.8550 (mttm) cc_final: 0.8342 (mtmm) REVERT: D5 2 GLU cc_start: 0.8809 (pm20) cc_final: 0.8600 (pm20) REVERT: D5 6 GLU cc_start: 0.7890 (tm-30) cc_final: 0.7638 (tm-30) REVERT: D6 6 LYS cc_start: 0.8235 (tptm) cc_final: 0.8012 (tptp) REVERT: D7 3 TYR cc_start: 0.8701 (t80) cc_final: 0.7334 (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: 0.7725 (t80) REVERT: D9 5 TYR cc_start: 0.7109 (m-80) cc_final: 0.6575 (m-80) REVERT: EA 4 LYS cc_start: 0.8974 (tttm) cc_final: 0.8733 (ttmm) REVERT: EB 2 GLU cc_start: 0.8732 (pm20) cc_final: 0.8477 (pm20) REVERT: EB 3 TYR cc_start: 0.8694 (t80) cc_final: 0.7115 (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: 0.8647 (ttmm) REVERT: EC 6 LYS cc_start: 0.8332 (tptm) cc_final: 0.8087 (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: 0.6106 (m-10) REVERT: ED 6 GLU cc_start: 0.7805 (tm-30) cc_final: 0.7312 (tm-30) REVERT: EE 6 LYS cc_start: 0.8440 (tptm) cc_final: 0.8224 (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: 0.8982 (tttm) cc_final: 0.8728 (ttmm) REVERT: EM 6 LYS cc_start: 0.8193 (tptm) cc_final: 0.7937 (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: 0.7406 (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: 0.8068 (tptp) REVERT: EP 3 TYR cc_start: 0.8822 (t80) cc_final: 0.7794 (t80) REVERT: EQ 4 LYS cc_start: 0.9001 (tttm) cc_final: 0.8793 (ttmm) REVERT: ER 2 GLU cc_start: 0.8680 (pm20) cc_final: 0.8319 (pm20) REVERT: ER 3 TYR cc_start: 0.8699 (t80) cc_final: 0.7627 (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: 0.8790 (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: 0.8702 (pm20) cc_final: 0.8336 (pm20) REVERT: E1 3 TYR cc_start: 0.8747 (t80) cc_final: 0.7712 (t80) REVERT: E1 6 GLU cc_start: 0.7762 (tm-30) cc_final: 0.6960 (tm-30) REVERT: E2 6 LYS cc_start: 0.8334 (tptm) cc_final: 0.8063 (tptp) REVERT: E3 2 GLU cc_start: 0.8720 (pm20) cc_final: 0.8493 (pm20) REVERT: E3 3 TYR cc_start: 0.8566 (t80) cc_final: 0.7370 (t80) REVERT: E3 5 TYR cc_start: 0.6881 (m-80) cc_final: 0.6385 (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: 0.2510 time to fit residues: 401.4692 Evaluate side-chains 1083 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1083 time to evaluate : 0.723 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: [0] chunk 0 optimal weight: 0.9980 overall best weight: 0.9980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4092 r_free = 0.4092 target = 0.057357 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3904 r_free = 0.3904 target = 0.051799 restraints weight = 93619.262| |-----------------------------------------------------------------------------| r_work (start): 0.3895 rms_B_bonded: 4.16 r_work: 0.3716 rms_B_bonded: 4.40 restraints_weight: 0.5000 r_work (final): 0.3716 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8578 moved from start: 0.4970 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 22320 Z= 0.164 Angle : 0.779 6.961 29520 Z= 0.397 Chirality : 0.044 0.116 1440 Planarity : 0.004 0.016 2280 Dihedral : 14.502 43.473 2640 Min Nonbonded Distance : 2.317 Molprobity Statistics. All-atom Clashscore : 8.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 5.62 % Allowed : 15.62 % Favored : 78.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -4.96 (0.17), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -3.77 (0.13), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.039 0.004 TYRCZ 5 Details of bonding type rmsd/Z covalent geometry : bond 0.00390 / 0.16 (22080) covalent geometry : angle 0.77866 / 0.40 (29520) Misc. bond : bond 0.00103 / 0.05 ( 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 1058 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 81 poor density : 977 time to evaluate : 0.725 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: B 5 LYS cc_start: 0.8044 (mtmm) cc_final: 0.7697 (mtmm) REVERT: A 4 LYS cc_start: 0.9276 (tttm) cc_final: 0.8910 (pttm) REVERT: A 6 LYS cc_start: 0.9182 (tptm) cc_final: 0.8720 (pttm) REVERT: A 7 LYS cc_start: 0.4959 (pttm) cc_final: 0.4490 (pttm) REVERT: E 5 LYS cc_start: 0.8410 (OUTLIER) cc_final: 0.7978 (mmtp) REVERT: E 7 LYS cc_start: 0.9357 (tppt) cc_final: 0.9117 (tttt) REVERT: F 2 GLU cc_start: 0.9117 (pm20) cc_final: 0.8794 (pm20) REVERT: I 5 LYS cc_start: 0.8241 (OUTLIER) cc_final: 0.7931 (mmtm) REVERT: J 2 GLU cc_start: 0.9208 (pm20) cc_final: 0.8754 (pp20) REVERT: J 6 GLU cc_start: 0.8205 (tm-30) cc_final: 0.7597 (mm-30) REVERT: L 5 TYR cc_start: 0.7777 (m-80) cc_final: 0.7109 (m-80) REVERT: M 7 LYS cc_start: 0.9407 (tppt) cc_final: 0.9178 (tppt) REVERT: N 2 GLU cc_start: 0.9153 (pm20) cc_final: 0.8898 (pm20) REVERT: N 3 TYR cc_start: 0.8952 (t80) cc_final: 0.8608 (t80) REVERT: O 7 LYS cc_start: 0.9245 (tppt) cc_final: 0.8586 (tppt) REVERT: P 2 GLU cc_start: 0.9134 (pm20) cc_final: 0.8807 (pm20) REVERT: P 3 TYR cc_start: 0.9249 (t80) cc_final: 0.8907 (t80) REVERT: P 6 GLU cc_start: 0.8295 (tm-30) cc_final: 0.7863 (mm-30) REVERT: R 3 TYR cc_start: 0.9260 (t80) cc_final: 0.8276 (t80) REVERT: R 6 GLU cc_start: 0.8101 (tm-30) cc_final: 0.7768 (tm-30) REVERT: U 7 LYS cc_start: 0.9365 (tppt) cc_final: 0.8971 (tppt) REVERT: Y 5 LYS cc_start: 0.8641 (OUTLIER) cc_final: 0.8194 (mmtp) REVERT: 2 5 LYS cc_start: 0.8883 (OUTLIER) cc_final: 0.8663 (mtmm) REVERT: 3 6 GLU cc_start: 0.8268 (tm-30) cc_final: 0.7881 (mm-30) REVERT: 4 5 LYS cc_start: 0.8315 (OUTLIER) cc_final: 0.7985 (mmtm) REVERT: 6 6 LYS cc_start: 0.8894 (tptp) cc_final: 0.8633 (tptp) REVERT: 7 3 TYR cc_start: 0.8790 (t80) cc_final: 0.8533 (t80) REVERT: 8 6 LYS cc_start: 0.8978 (tttp) cc_final: 0.8602 (tppp) REVERT: 9 2 GLU cc_start: 0.9198 (pm20) cc_final: 0.8671 (pp20) REVERT: 9 5 TYR cc_start: 0.8233 (m-80) cc_final: 0.6779 (m-80) REVERT: b 2 GLU cc_start: 0.9203 (pm20) cc_final: 0.8999 (pm20) REVERT: b 3 TYR cc_start: 0.8937 (t80) cc_final: 0.8207 (t80) REVERT: d 3 TYR cc_start: 0.8851 (t80) cc_final: 0.8603 (t80) REVERT: h 3 TYR cc_start: 0.8772 (t80) cc_final: 0.8497 (t80) REVERT: i 5 LYS cc_start: 0.8678 (OUTLIER) cc_final: 0.8455 (mmtm) REVERT: j 2 GLU cc_start: 0.9081 (pm20) cc_final: 0.8879 (pm20) REVERT: j 5 TYR cc_start: 0.7556 (m-10) cc_final: 0.6818 (m-10) REVERT: k 7 LYS cc_start: 0.9222 (tptm) cc_final: 0.8884 (tppt) REVERT: l 2 GLU cc_start: 0.9141 (pm20) cc_final: 0.8859 (pm20) REVERT: l 3 TYR cc_start: 0.8815 (t80) cc_final: 0.8259 (t80) REVERT: n 3 TYR cc_start: 0.8656 (t80) cc_final: 0.8453 (t80) REVERT: p 2 GLU cc_start: 0.9162 (pm20) cc_final: 0.8944 (pm20) REVERT: p 3 TYR cc_start: 0.9095 (t80) cc_final: 0.8555 (t80) REVERT: p 5 TYR cc_start: 0.8207 (m-80) cc_final: 0.7869 (m-10) REVERT: p 6 GLU cc_start: 0.8079 (tm-30) cc_final: 0.7747 (mm-30) REVERT: r 2 GLU cc_start: 0.9040 (pm20) cc_final: 0.8728 (pm20) REVERT: r 3 TYR cc_start: 0.8893 (t80) cc_final: 0.8303 (t80) REVERT: s 5 LYS cc_start: 0.8235 (OUTLIER) cc_final: 0.7771 (mmtm) REVERT: t 3 TYR cc_start: 0.8946 (t80) cc_final: 0.8662 (t80) REVERT: u 7 LYS cc_start: 0.9392 (tppt) cc_final: 0.9122 (mmtt) REVERT: v 2 GLU cc_start: 0.9058 (pm20) cc_final: 0.8727 (pm20) REVERT: w 2 LYS cc_start: 0.9013 (ptmt) cc_final: 0.8739 (ptmm) REVERT: x 2 GLU cc_start: 0.9084 (pm20) cc_final: 0.8839 (pm20) REVERT: z 2 GLU cc_start: 0.9217 (pm20) cc_final: 0.8975 (pm20) REVERT: z 5 TYR cc_start: 0.8177 (m-80) cc_final: 0.7655 (m-80) REVERT: AB 6 GLU cc_start: 0.8154 (tm-30) cc_final: 0.7833 (mm-30) REVERT: AD 3 TYR cc_start: 0.8817 (t80) cc_final: 0.8160 (t80) REVERT: AE 2 LYS cc_start: 0.8960 (ptmm) cc_final: 0.8494 (ptmm) REVERT: AF 3 TYR cc_start: 0.8822 (t80) cc_final: 0.8579 (t80) REVERT: AH 2 GLU cc_start: 0.9121 (pm20) cc_final: 0.8906 (pm20) REVERT: AJ 3 TYR cc_start: 0.8883 (t80) cc_final: 0.8231 (t80) REVERT: AL 3 TYR cc_start: 0.8817 (t80) cc_final: 0.8503 (t80) REVERT: AP 2 GLU cc_start: 0.9139 (pm20) cc_final: 0.8889 (pm20) REVERT: AQ 5 LYS cc_start: 0.7991 (mtmm) cc_final: 0.7480 (mttp) REVERT: AR 5 TYR cc_start: 0.7866 (m-80) cc_final: 0.7579 (m-80) REVERT: AS 7 LYS cc_start: 0.9134 (tptm) cc_final: 0.8930 (tppt) REVERT: AT 2 GLU cc_start: 0.9124 (pm20) cc_final: 0.8918 (pm20) REVERT: AV 2 GLU cc_start: 0.9215 (pm20) cc_final: 0.8898 (pm20) REVERT: AX 2 GLU cc_start: 0.9105 (pm20) cc_final: 0.8897 (pm20) REVERT: AX 3 TYR cc_start: 0.9016 (t80) cc_final: 0.8701 (t80) REVERT: AX 5 TYR cc_start: 0.8176 (m-80) cc_final: 0.7609 (m-80) REVERT: AZ 3 TYR cc_start: 0.8950 (t80) cc_final: 0.8078 (t80) REVERT: A0 7 LYS cc_start: 0.9215 (tppt) cc_final: 0.8846 (tppt) REVERT: A1 2 GLU cc_start: 0.9085 (pm20) cc_final: 0.8462 (pp20) REVERT: A1 3 TYR cc_start: 0.9153 (t80) cc_final: 0.8416 (t80) REVERT: A1 5 TYR cc_start: 0.7945 (m-80) cc_final: 0.7321 (m-80) REVERT: A1 6 GLU cc_start: 0.8060 (tm-30) cc_final: 0.7781 (mm-30) REVERT: A2 7 LYS cc_start: 0.9159 (tppp) cc_final: 0.8694 (tppt) REVERT: A3 2 GLU cc_start: 0.9091 (pm20) cc_final: 0.8708 (pm20) REVERT: A3 3 TYR cc_start: 0.9185 (t80) cc_final: 0.8431 (t80) REVERT: A5 2 GLU cc_start: 0.9106 (pm20) cc_final: 0.8871 (pm20) REVERT: A7 2 GLU cc_start: 0.9126 (pm20) cc_final: 0.8837 (pm20) REVERT: A9 2 GLU cc_start: 0.9049 (pm20) cc_final: 0.8803 (pm20) REVERT: A9 3 TYR cc_start: 0.8842 (t80) cc_final: 0.8416 (t80) REVERT: BA 7 LYS cc_start: 0.9348 (tppt) cc_final: 0.8932 (tppt) REVERT: BD 3 TYR cc_start: 0.9017 (t80) cc_final: 0.8703 (t80) REVERT: BJ 3 TYR cc_start: 0.9023 (t80) cc_final: 0.7826 (t80) REVERT: BL 2 GLU cc_start: 0.9192 (pm20) cc_final: 0.8964 (pm20) REVERT: BL 3 TYR cc_start: 0.8969 (t80) cc_final: 0.8073 (t80) REVERT: BP 2 GLU cc_start: 0.9039 (pm20) cc_final: 0.8838 (pm20) REVERT: BQ 7 LYS cc_start: 0.9358 (tppt) cc_final: 0.9001 (tppt) REVERT: BR 3 TYR cc_start: 0.9229 (t80) cc_final: 0.8550 (t80) REVERT: BR 5 TYR cc_start: 0.7830 (m-80) cc_final: 0.7094 (m-80) REVERT: BR 6 GLU cc_start: 0.8023 (tm-30) cc_final: 0.7516 (mm-30) REVERT: BT 2 GLU cc_start: 0.9078 (pm20) cc_final: 0.8733 (mt-10) REVERT: BT 3 TYR cc_start: 0.8885 (t80) cc_final: 0.7702 (t80) REVERT: BU 5 LYS cc_start: 0.9092 (mttm) cc_final: 0.8559 (pttm) REVERT: BU 7 LYS cc_start: 0.9422 (tptm) cc_final: 0.9104 (tppt) REVERT: BW 6 LYS cc_start: 0.8584 (tptm) cc_final: 0.8197 (pptt) REVERT: BW 7 LYS cc_start: 0.8227 (tptm) cc_final: 0.7838 (pttm) REVERT: BY 4 LYS cc_start: 0.8806 (tttm) cc_final: 0.8418 (tmmt) REVERT: BZ 2 GLU cc_start: 0.9157 (pm20) cc_final: 0.8867 (pm20) REVERT: BZ 3 TYR cc_start: 0.8963 (t80) cc_final: 0.7846 (t80) REVERT: B0 2 LYS cc_start: 0.8382 (mtpp) cc_final: 0.8153 (ptpp) REVERT: B1 3 TYR cc_start: 0.8905 (t80) cc_final: 0.8307 (t80) REVERT: B2 6 LYS cc_start: 0.7912 (tptm) cc_final: 0.7685 (tptp) REVERT: B3 2 GLU cc_start: 0.9137 (pm20) cc_final: 0.8630 (pp20) REVERT: B3 6 GLU cc_start: 0.7819 (tm-30) cc_final: 0.7492 (tm-30) REVERT: B4 4 LYS cc_start: 0.9220 (ttmm) cc_final: 0.8830 (tptp) REVERT: B4 7 LYS cc_start: 0.8789 (tppp) cc_final: 0.8574 (mmmm) REVERT: B5 2 GLU cc_start: 0.9109 (pm20) cc_final: 0.8895 (pm20) REVERT: B8 4 LYS cc_start: 0.8797 (ttmm) cc_final: 0.8416 (tmtt) REVERT: B8 6 LYS cc_start: 0.7866 (tptm) cc_final: 0.7626 (tptm) REVERT: B9 2 GLU cc_start: 0.9191 (pm20) cc_final: 0.8734 (pp20) REVERT: B9 5 TYR cc_start: 0.7705 (m-80) cc_final: 0.7457 (m-80) REVERT: CB 3 TYR cc_start: 0.9182 (t80) cc_final: 0.7947 (t80) REVERT: CC 4 LYS cc_start: 0.8620 (tttm) cc_final: 0.8372 (ttmm) REVERT: CC 5 LYS cc_start: 0.8776 (mtmm) cc_final: 0.7777 (mtmt) REVERT: CC 6 LYS cc_start: 0.8210 (tptm) cc_final: 0.7790 (tptp) REVERT: CH 2 GLU cc_start: 0.9198 (pm20) cc_final: 0.8919 (pm20) REVERT: CI 6 LYS cc_start: 0.7835 (tptm) cc_final: 0.7597 (tptp) REVERT: CJ 2 GLU cc_start: 0.9135 (pm20) cc_final: 0.8836 (pm20) REVERT: CK 4 LYS cc_start: 0.9199 (tttm) cc_final: 0.8943 (ttmm) REVERT: CL 3 TYR cc_start: 0.8695 (t80) cc_final: 0.8004 (t80) REVERT: CL 6 GLU cc_start: 0.8305 (tm-30) cc_final: 0.7956 (tm-30) REVERT: CM 6 LYS cc_start: 0.8362 (tptm) cc_final: 0.8040 (tptp) REVERT: CN 6 GLU cc_start: 0.8004 (tm-30) cc_final: 0.7769 (tm-30) REVERT: CO 4 LYS cc_start: 0.8591 (ttmm) cc_final: 0.8011 (ttmm) REVERT: CR 3 TYR cc_start: 0.8807 (t80) cc_final: 0.7994 (t80) REVERT: CS 2 LYS cc_start: 0.8389 (mtpp) cc_final: 0.8041 (ptpp) REVERT: CT 2 GLU cc_start: 0.9143 (pm20) cc_final: 0.8556 (pp20) REVERT: CT 5 TYR cc_start: 0.7825 (m-80) cc_final: 0.7228 (m-80) REVERT: CT 6 GLU cc_start: 0.7989 (tm-30) cc_final: 0.7680 (tm-30) REVERT: CU 4 LYS cc_start: 0.8933 (tttm) cc_final: 0.8552 (tmmt) REVERT: CV 3 TYR cc_start: 0.8805 (t80) cc_final: 0.8449 (t80) REVERT: CX 2 GLU cc_start: 0.9120 (pm20) cc_final: 0.8896 (pm20) REVERT: CX 6 GLU cc_start: 0.8039 (tm-30) cc_final: 0.7402 (tm-30) REVERT: CZ 2 GLU cc_start: 0.9166 (pm20) cc_final: 0.8948 (pm20) REVERT: C0 2 LYS cc_start: 0.8157 (mtpp) cc_final: 0.7849 (ptmm) REVERT: C0 6 LYS cc_start: 0.8337 (tptm) cc_final: 0.7993 (tptp) REVERT: C2 6 LYS cc_start: 0.7839 (tptm) cc_final: 0.7496 (tptt) REVERT: C3 2 GLU cc_start: 0.9079 (pm20) cc_final: 0.8779 (pm20) REVERT: C3 3 TYR cc_start: 0.9180 (t80) cc_final: 0.7570 (t80) REVERT: C4 2 LYS cc_start: 0.8436 (mtpp) cc_final: 0.7737 (ptpp) REVERT: C5 2 GLU cc_start: 0.9079 (pm20) cc_final: 0.8802 (pm20) REVERT: C5 3 TYR cc_start: 0.8778 (t80) cc_final: 0.8421 (t80) REVERT: C6 6 LYS cc_start: 0.8335 (tptm) cc_final: 0.8087 (tptp) REVERT: C7 2 GLU cc_start: 0.8945 (pm20) cc_final: 0.8733 (pm20) REVERT: C8 6 LYS cc_start: 0.8096 (tptm) cc_final: 0.7840 (tptp) REVERT: C9 2 GLU cc_start: 0.9098 (pm20) cc_final: 0.8874 (pm20) REVERT: C9 6 GLU cc_start: 0.7897 (tm-30) cc_final: 0.7399 (tm-30) REVERT: DA 3 LYS cc_start: 0.8877 (ttmm) cc_final: 0.8613 (ttmm) REVERT: DA 5 LYS cc_start: 0.8198 (mtmm) cc_final: 0.7262 (mtmt) REVERT: DA 6 LYS cc_start: 0.8155 (tptm) cc_final: 0.7912 (tptp) REVERT: DB 2 GLU cc_start: 0.8962 (pm20) cc_final: 0.8739 (pm20) REVERT: DB 3 TYR cc_start: 0.8754 (t80) cc_final: 0.8427 (t80) REVERT: DC 6 LYS cc_start: 0.8303 (tptm) cc_final: 0.8026 (tptp) REVERT: DD 6 GLU cc_start: 0.8109 (tm-30) cc_final: 0.7542 (tm-30) REVERT: DF 2 GLU cc_start: 0.8985 (pm20) cc_final: 0.8665 (pm20) REVERT: DI 4 LYS cc_start: 0.8673 (ttmm) cc_final: 0.8388 (tptp) REVERT: DJ 3 TYR cc_start: 0.9231 (t80) cc_final: 0.8865 (t80) REVERT: DK 4 LYS cc_start: 0.8925 (tttm) cc_final: 0.8494 (tptt) REVERT: DM 5 LYS cc_start: 0.8677 (mmmm) cc_final: 0.8180 (mmtt) REVERT: DM 6 LYS cc_start: 0.8170 (tptm) cc_final: 0.7756 (tptp) REVERT: DO 6 LYS cc_start: 0.7949 (tptp) cc_final: 0.7692 (tptp) REVERT: DP 3 TYR cc_start: 0.8785 (t80) cc_final: 0.8389 (t80) REVERT: DQ 6 LYS cc_start: 0.8093 (tptm) cc_final: 0.7819 (tptp) REVERT: DS 4 LYS cc_start: 0.8830 (ttmm) cc_final: 0.8488 (mtpp) REVERT: DS 5 LYS cc_start: 0.7899 (mttp) cc_final: 0.7456 (mppt) REVERT: DS 6 LYS cc_start: 0.8104 (tptm) cc_final: 0.7835 (tptp) REVERT: DT 2 GLU cc_start: 0.9047 (pm20) cc_final: 0.8831 (pm20) REVERT: DT 3 TYR cc_start: 0.8724 (t80) cc_final: 0.8071 (t80) REVERT: DT 5 TYR cc_start: 0.7354 (m-10) cc_final: 0.6861 (m-10) REVERT: DU 2 LYS cc_start: 0.8435 (mtpp) cc_final: 0.7659 (ptpp) REVERT: DU 3 LYS cc_start: 0.8762 (OUTLIER) cc_final: 0.8513 (tttp) REVERT: DU 4 LYS cc_start: 0.8739 (ttmm) cc_final: 0.8373 (tppt) REVERT: DV 3 TYR cc_start: 0.8723 (t80) cc_final: 0.7706 (t80) REVERT: DX 2 GLU cc_start: 0.9092 (pm20) cc_final: 0.8839 (pm20) REVERT: DX 6 GLU cc_start: 0.7793 (tm-30) cc_final: 0.7435 (tm-30) REVERT: D0 5 LYS cc_start: 0.8673 (mmmm) cc_final: 0.8441 (mmmm) REVERT: D0 6 LYS cc_start: 0.8457 (tptm) cc_final: 0.8005 (tptp) REVERT: D1 2 GLU cc_start: 0.9077 (pm20) cc_final: 0.8625 (pm20) REVERT: D2 5 LYS cc_start: 0.7950 (mttp) cc_final: 0.7574 (mtmt) REVERT: D2 6 LYS cc_start: 0.8280 (tptm) cc_final: 0.8078 (tptt) REVERT: D3 2 GLU cc_start: 0.9153 (pm20) cc_final: 0.8927 (pm20) REVERT: D6 6 LYS cc_start: 0.8212 (tptm) cc_final: 0.7678 (tptp) REVERT: D7 3 TYR cc_start: 0.9103 (t80) cc_final: 0.8086 (t80) REVERT: D8 2 LYS cc_start: 0.8145 (mtpp) cc_final: 0.7883 (ptpp) REVERT: D9 3 TYR cc_start: 0.8988 (t80) cc_final: 0.8521 (t80) REVERT: D9 6 GLU cc_start: 0.8311 (tm-30) cc_final: 0.7953 (tm-30) REVERT: EA 5 LYS cc_start: 0.8811 (mmmm) cc_final: 0.8471 (mptt) REVERT: EA 6 LYS cc_start: 0.8082 (tptp) cc_final: 0.7839 (tptp) REVERT: EB 2 GLU cc_start: 0.9078 (pm20) cc_final: 0.8764 (pm20) REVERT: EB 3 TYR cc_start: 0.8936 (t80) cc_final: 0.8638 (t80) REVERT: EC 5 LYS cc_start: 0.8634 (mmmm) cc_final: 0.7981 (mmmt) REVERT: ED 2 GLU cc_start: 0.9037 (pm20) cc_final: 0.8631 (pm20) REVERT: ED 3 TYR cc_start: 0.9239 (t80) cc_final: 0.8324 (t80) REVERT: EE 2 LYS cc_start: 0.8683 (mtpp) cc_final: 0.8226 (ptpt) REVERT: EE 4 LYS cc_start: 0.8922 (ttmm) cc_final: 0.8135 (tmmt) REVERT: EF 2 GLU cc_start: 0.9063 (pm20) cc_final: 0.8790 (pm20) REVERT: EG 6 LYS cc_start: 0.8242 (tptm) cc_final: 0.8033 (tptp) REVERT: EH 6 GLU cc_start: 0.8240 (tm-30) cc_final: 0.7954 (tm-30) REVERT: EJ 2 GLU cc_start: 0.9094 (pm20) cc_final: 0.8683 (pm20) REVERT: EK 4 LYS cc_start: 0.8892 (ttmm) cc_final: 0.8608 (tptp) REVERT: EL 2 GLU cc_start: 0.9051 (pm20) cc_final: 0.8779 (pm20) REVERT: EM 6 LYS cc_start: 0.8289 (tptm) cc_final: 0.7971 (tptp) REVERT: EN 2 GLU cc_start: 0.9060 (pm20) cc_final: 0.8843 (pm20) REVERT: EO 6 LYS cc_start: 0.8165 (tptm) cc_final: 0.7937 (tptp) REVERT: EQ 4 LYS cc_start: 0.8884 (tttm) cc_final: 0.8543 (tptm) REVERT: ET 3 TYR cc_start: 0.8667 (t80) cc_final: 0.8101 (t80) REVERT: EU 4 LYS cc_start: 0.9173 (ttmm) cc_final: 0.8625 (tmmt) REVERT: EW 5 LYS cc_start: 0.8676 (mmmm) cc_final: 0.8126 (mptt) REVERT: EW 6 LYS cc_start: 0.8163 (tptm) cc_final: 0.7915 (tptt) REVERT: EX 2 GLU cc_start: 0.9106 (pm20) cc_final: 0.8880 (pm20) REVERT: EX 3 TYR cc_start: 0.8735 (t80) cc_final: 0.8454 (t80) REVERT: EX 6 GLU cc_start: 0.7974 (tm-30) cc_final: 0.7734 (tm-30) REVERT: EY 5 LYS cc_start: 0.8725 (mmmm) cc_final: 0.8437 (mptt) REVERT: E0 3 LYS cc_start: 0.8586 (ttmm) cc_final: 0.8307 (ttmm) REVERT: E2 3 LYS cc_start: 0.8568 (OUTLIER) cc_final: 0.6652 (ttmm) REVERT: E5 2 GLU cc_start: 0.9072 (pm20) cc_final: 0.8746 (mt-10) REVERT: E5 3 TYR cc_start: 0.9007 (t80) cc_final: 0.8721 (t80) REVERT: E6 4 LYS cc_start: 0.6471 (mmmt) cc_final: 0.6166 (mmmt) REVERT: E7 3 TYR cc_start: 0.8266 (t80) cc_final: 0.5937 (p90) outliers start: 81 outliers final: 3 residues processed: 1025 average time/residue: 0.2493 time to fit residues: 339.3845 Evaluate side-chains 923 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 911 time to evaluate : 0.734 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 5 LYS Chi-restraints excluded: chain I residue 5 LYS Chi-restraints excluded: chain Y residue 5 LYS Chi-restraints excluded: chain 2 residue 5 LYS Chi-restraints excluded: chain 4 residue 5 LYS Chi-restraints excluded: chain h residue 5 TYR Chi-restraints excluded: chain i residue 5 LYS Chi-restraints excluded: chain s residue 5 LYS Chi-restraints excluded: chain CE residue 5 LYS Chi-restraints excluded: chain CO residue 5 LYS Chi-restraints excluded: chain DU residue 3 LYS Chi-restraints excluded: chain E2 residue 3 LYS Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: [0] chunk 0 optimal weight: 6.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3951 r_free = 0.3951 target = 0.052394 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.3752 r_free = 0.3752 target = 0.047932 restraints weight = 99919.859| |-----------------------------------------------------------------------------| r_work (start): 0.3747 rms_B_bonded: 3.28 r_work: 0.3586 rms_B_bonded: 3.72 restraints_weight: 0.5000 r_work (final): 0.3586 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8779 moved from start: 0.8586 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.014 0.066 22320 Z= 0.658 Angle : 1.024 8.521 29520 Z= 0.505 Chirality : 0.052 0.125 1440 Planarity : 0.005 0.023 2280 Dihedral : 17.017 75.760 2640 Min Nonbonded Distance : 2.236 Molprobity Statistics. All-atom Clashscore : 21.63 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.52 % Favored : 89.48 % Rotamer: Outliers : 4.17 % Allowed : 23.06 % Favored : 72.78 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -4.98 (0.17), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -3.79 (0.13), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.056 0.006 TYR D 5 Details of bonding type rmsd/Z covalent geometry : bond 0.01456 / 0.66 (22080) covalent geometry : angle 1.02418 / 0.51 (29520) Misc. bond : bond 0.00076 / 0.04 ( 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 1013 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 60 poor density : 953 time to evaluate : 0.575 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: B 6 LYS cc_start: 0.9150 (OUTLIER) cc_final: 0.8916 (tptp) REVERT: B 7 LYS cc_start: 0.9362 (tppt) cc_final: 0.8896 (tppt) REVERT: C 6 GLU cc_start: 0.8017 (mm-30) cc_final: 0.7695 (mm-30) REVERT: A 6 LYS cc_start: 0.9228 (tptm) cc_final: 0.8503 (pptt) REVERT: D 3 TYR cc_start: 0.8630 (t80) cc_final: 0.7837 (t80) REVERT: E 5 LYS cc_start: 0.8583 (OUTLIER) cc_final: 0.7599 (mtmm) REVERT: F 2 GLU cc_start: 0.9229 (pm20) cc_final: 0.8953 (pm20) REVERT: H 2 GLU cc_start: 0.9216 (pm20) cc_final: 0.8923 (pm20) REVERT: H 6 GLU cc_start: 0.7918 (mm-30) cc_final: 0.7550 (mm-30) REVERT: I 4 LYS cc_start: 0.9429 (tttm) cc_final: 0.9120 (tttm) REVERT: J 2 GLU cc_start: 0.9258 (pm20) cc_final: 0.8809 (pm20) REVERT: J 4 GLU cc_start: 0.8616 (tm-30) cc_final: 0.7969 (tm-30) REVERT: J 6 GLU cc_start: 0.8044 (tm-30) cc_final: 0.7515 (tm-30) REVERT: L 3 TYR cc_start: 0.9261 (t80) cc_final: 0.8791 (t80) REVERT: L 5 TYR cc_start: 0.7804 (m-80) cc_final: 0.7485 (m-80) REVERT: N 2 GLU cc_start: 0.9208 (pm20) cc_final: 0.8757 (pp20) REVERT: N 6 GLU cc_start: 0.7812 (mm-30) cc_final: 0.7584 (mm-30) REVERT: N 7 TYR cc_start: 0.8834 (m-80) cc_final: 0.8506 (m-10) REVERT: P 2 GLU cc_start: 0.9166 (pm20) cc_final: 0.8851 (pm20) REVERT: R 3 TYR cc_start: 0.9312 (t80) cc_final: 0.8890 (t80) REVERT: R 6 GLU cc_start: 0.8457 (tm-30) cc_final: 0.7728 (tm-30) REVERT: S 7 LYS cc_start: 0.9423 (tppt) cc_final: 0.8975 (tppt) REVERT: T 2 GLU cc_start: 0.9240 (pm20) cc_final: 0.9026 (pm20) REVERT: T 6 GLU cc_start: 0.8016 (mm-30) cc_final: 0.7751 (mm-30) REVERT: U 7 LYS cc_start: 0.9401 (tppt) cc_final: 0.9068 (tppt) REVERT: V 2 GLU cc_start: 0.9296 (pm20) cc_final: 0.9096 (pm20) REVERT: V 6 GLU cc_start: 0.8097 (mm-30) cc_final: 0.7571 (mm-30) REVERT: V 7 TYR cc_start: 0.8858 (m-80) cc_final: 0.8552 (m-80) REVERT: X 2 GLU cc_start: 0.9281 (pm20) cc_final: 0.8991 (pm20) REVERT: X 6 GLU cc_start: 0.7954 (mm-30) cc_final: 0.7625 (mm-30) REVERT: Y 6 LYS cc_start: 0.9013 (tptp) cc_final: 0.8811 (tptp) REVERT: Z 6 GLU cc_start: 0.8003 (mm-30) cc_final: 0.7522 (mm-30) REVERT: 1 2 GLU cc_start: 0.9162 (pm20) cc_final: 0.8842 (pp20) REVERT: 1 6 GLU cc_start: 0.8100 (mm-30) cc_final: 0.7681 (mm-30) REVERT: 2 4 LYS cc_start: 0.9371 (tttm) cc_final: 0.9014 (ttmm) REVERT: 2 6 LYS cc_start: 0.9221 (tptm) cc_final: 0.8844 (tptp) REVERT: 3 2 GLU cc_start: 0.9219 (pm20) cc_final: 0.8849 (pp20) REVERT: 3 6 GLU cc_start: 0.8470 (tm-30) cc_final: 0.7927 (tm-30) REVERT: 4 2 LYS cc_start: 0.9413 (ptmm) cc_final: 0.9134 (ptmm) REVERT: 5 6 GLU cc_start: 0.8072 (mm-30) cc_final: 0.7817 (mm-30) REVERT: 6 6 LYS cc_start: 0.9089 (tptp) cc_final: 0.8859 (tptp) REVERT: 6 7 LYS cc_start: 0.9397 (tppt) cc_final: 0.8963 (tppt) REVERT: 7 2 GLU cc_start: 0.9253 (pm20) cc_final: 0.8823 (pp20) REVERT: 7 3 TYR cc_start: 0.9212 (t80) cc_final: 0.8952 (t80) REVERT: 7 6 GLU cc_start: 0.7826 (mm-30) cc_final: 0.7569 (mm-30) REVERT: 7 7 TYR cc_start: 0.8878 (m-80) cc_final: 0.8531 (m-80) REVERT: 9 2 GLU cc_start: 0.9261 (pm20) cc_final: 0.9005 (pp20) REVERT: 9 4 GLU cc_start: 0.8353 (tm-30) cc_final: 0.7631 (tm-30) REVERT: 9 6 GLU cc_start: 0.7474 (mm-30) cc_final: 0.6890 (mm-30) REVERT: b 2 GLU cc_start: 0.9227 (pm20) cc_final: 0.8819 (pp20) REVERT: b 6 GLU cc_start: 0.8022 (mm-30) cc_final: 0.7492 (mm-30) REVERT: c 6 LYS cc_start: 0.9043 (tptm) cc_final: 0.8783 (tptp) REVERT: d 4 GLU cc_start: 0.7991 (tm-30) cc_final: 0.6656 (tm-30) REVERT: d 6 GLU cc_start: 0.8004 (mm-30) cc_final: 0.7529 (mm-30) REVERT: f 2 GLU cc_start: 0.9285 (pm20) cc_final: 0.8958 (pm20) REVERT: f 6 GLU cc_start: 0.7966 (mm-30) cc_final: 0.7228 (mm-30) REVERT: h 2 GLU cc_start: 0.9198 (pm20) cc_final: 0.8907 (pm20) REVERT: h 6 GLU cc_start: 0.8313 (mm-30) cc_final: 0.7873 (mm-30) REVERT: i 4 LYS cc_start: 0.9421 (tttm) cc_final: 0.9213 (tttm) REVERT: j 2 GLU cc_start: 0.9132 (pm20) cc_final: 0.8914 (pm20) REVERT: j 6 GLU cc_start: 0.7804 (mm-30) cc_final: 0.7538 (mm-30) REVERT: j 7 TYR cc_start: 0.8793 (m-80) cc_final: 0.8561 (m-80) REVERT: l 6 GLU cc_start: 0.8106 (mm-30) cc_final: 0.7847 (mm-30) REVERT: n 2 GLU cc_start: 0.9148 (pm20) cc_final: 0.8582 (pp20) REVERT: n 4 GLU cc_start: 0.7869 (tm-30) cc_final: 0.7525 (tm-30) REVERT: n 6 GLU cc_start: 0.7986 (mm-30) cc_final: 0.7217 (mm-30) REVERT: p 2 GLU cc_start: 0.9182 (pm20) cc_final: 0.8843 (pm20) REVERT: p 6 GLU cc_start: 0.8089 (tm-30) cc_final: 0.7700 (tm-30) REVERT: q 6 LYS cc_start: 0.9285 (tptm) cc_final: 0.8979 (tptp) REVERT: q 7 LYS cc_start: 0.9412 (tppt) cc_final: 0.9008 (tppt) REVERT: r 2 GLU cc_start: 0.9185 (pm20) cc_final: 0.8717 (pp20) REVERT: s 5 LYS cc_start: 0.8591 (OUTLIER) cc_final: 0.8072 (mmtm) REVERT: s 6 LYS cc_start: 0.9110 (tptp) cc_final: 0.8779 (tppp) REVERT: t 2 GLU cc_start: 0.9175 (pm20) cc_final: 0.8873 (pm20) REVERT: t 6 GLU cc_start: 0.7986 (mm-30) cc_final: 0.7593 (mm-30) REVERT: u 4 LYS cc_start: 0.9435 (tttm) cc_final: 0.8892 (ttpp) REVERT: v 2 GLU cc_start: 0.9151 (pm20) cc_final: 0.8934 (pm20) REVERT: v 6 GLU cc_start: 0.8073 (mm-30) cc_final: 0.7824 (mm-30) REVERT: w 6 LYS cc_start: 0.9088 (tptm) cc_final: 0.8769 (tptp) REVERT: x 2 GLU cc_start: 0.9217 (pm20) cc_final: 0.8836 (pp20) REVERT: z 6 GLU cc_start: 0.7708 (mm-30) cc_final: 0.6545 (mm-30) REVERT: AA 7 LYS cc_start: 0.9346 (tppt) cc_final: 0.9139 (tppt) REVERT: AB 2 GLU cc_start: 0.9166 (pm20) cc_final: 0.8932 (pp20) REVERT: AD 2 GLU cc_start: 0.9255 (pm20) cc_final: 0.9019 (pm20) REVERT: AD 6 GLU cc_start: 0.8312 (mm-30) cc_final: 0.8106 (mm-30) REVERT: AD 7 TYR cc_start: 0.8783 (m-80) cc_final: 0.8447 (m-80) REVERT: AF 3 TYR cc_start: 0.9089 (t80) cc_final: 0.8651 (t80) REVERT: AF 4 GLU cc_start: 0.7972 (tm-30) cc_final: 0.6785 (tm-30) REVERT: AF 6 GLU cc_start: 0.8197 (mm-30) cc_final: 0.7490 (mm-30) REVERT: AG 2 LYS cc_start: 0.9065 (pttp) cc_final: 0.8783 (ptmm) REVERT: AH 2 GLU cc_start: 0.9194 (pm20) cc_final: 0.8884 (pp20) REVERT: AH 6 GLU cc_start: 0.7971 (mm-30) cc_final: 0.7361 (mm-30) REVERT: AI 2 LYS cc_start: 0.9484 (ptmt) cc_final: 0.9254 (ptmm) REVERT: AJ 2 GLU cc_start: 0.9248 (pm20) cc_final: 0.8698 (pp20) REVERT: AJ 3 TYR cc_start: 0.9161 (t80) cc_final: 0.8930 (t80) REVERT: AJ 6 GLU cc_start: 0.7929 (mm-30) cc_final: 0.7524 (mm-30) REVERT: AK 5 LYS cc_start: 0.8660 (OUTLIER) cc_final: 0.8232 (mtmm) REVERT: AK 6 LYS cc_start: 0.9023 (tptm) cc_final: 0.8755 (tptp) REVERT: AK 7 LYS cc_start: 0.9370 (tppt) cc_final: 0.8827 (tppt) REVERT: AL 2 GLU cc_start: 0.9054 (pm20) cc_final: 0.8590 (pp20) REVERT: AL 6 GLU cc_start: 0.8026 (mm-30) cc_final: 0.7825 (mm-30) REVERT: AM 7 LYS cc_start: 0.9320 (tppt) cc_final: 0.8993 (tppt) REVERT: AN 2 GLU cc_start: 0.9199 (pm20) cc_final: 0.8865 (pm20) REVERT: AN 6 GLU cc_start: 0.8005 (mm-30) cc_final: 0.7364 (mm-30) REVERT: AO 6 LYS cc_start: 0.9057 (tptp) cc_final: 0.8589 (tptp) REVERT: AP 2 GLU cc_start: 0.9245 (pm20) cc_final: 0.8922 (pm20) REVERT: AP 3 TYR cc_start: 0.9203 (t80) cc_final: 0.8876 (t80) REVERT: AP 6 GLU cc_start: 0.7465 (mm-30) cc_final: 0.7215 (mm-30) REVERT: AP 7 TYR cc_start: 0.8854 (m-80) cc_final: 0.8312 (m-80) REVERT: AQ 6 LYS cc_start: 0.9178 (tptp) cc_final: 0.8867 (tptp) REVERT: AR 6 GLU cc_start: 0.7805 (mm-30) cc_final: 0.7305 (mm-30) REVERT: AT 2 GLU cc_start: 0.9195 (pm20) cc_final: 0.8715 (pp20) REVERT: AT 6 GLU cc_start: 0.7914 (mm-30) cc_final: 0.7338 (mm-30) REVERT: AU 7 LYS cc_start: 0.9285 (tptm) cc_final: 0.9082 (tppt) REVERT: AV 2 GLU cc_start: 0.9164 (pm20) cc_final: 0.8618 (pm20) REVERT: AV 6 GLU cc_start: 0.7705 (mm-30) cc_final: 0.7226 (mm-30) REVERT: AW 5 LYS cc_start: 0.8300 (OUTLIER) cc_final: 0.8018 (mtmm) REVERT: AX 2 GLU cc_start: 0.9253 (pm20) cc_final: 0.8847 (pm20) REVERT: AX 3 TYR cc_start: 0.9254 (t80) cc_final: 0.8970 (t80) REVERT: AX 5 TYR cc_start: 0.8147 (m-80) cc_final: 0.7865 (m-80) REVERT: AX 6 GLU cc_start: 0.7857 (mm-30) cc_final: 0.7125 (mm-30) REVERT: AZ 2 GLU cc_start: 0.9178 (pm20) cc_final: 0.8830 (pm20) REVERT: AZ 3 TYR cc_start: 0.9065 (t80) cc_final: 0.7700 (t80) REVERT: AZ 6 GLU cc_start: 0.7838 (mm-30) cc_final: 0.7415 (mm-30) REVERT: AZ 7 TYR cc_start: 0.8717 (m-80) cc_final: 0.8099 (m-80) REVERT: A0 6 LYS cc_start: 0.9143 (tptp) cc_final: 0.8908 (tptp) REVERT: A0 7 LYS cc_start: 0.9357 (tppt) cc_final: 0.9065 (tppt) REVERT: A1 2 GLU cc_start: 0.9139 (pm20) cc_final: 0.8791 (pp20) REVERT: A1 4 GLU cc_start: 0.8728 (tm-30) cc_final: 0.7906 (tm-30) REVERT: A1 6 GLU cc_start: 0.8091 (tm-30) cc_final: 0.7477 (tm-30) REVERT: A3 5 TYR cc_start: 0.8111 (m-80) cc_final: 0.7699 (m-80) REVERT: A3 6 GLU cc_start: 0.8052 (mm-30) cc_final: 0.7263 (mm-30) REVERT: A5 6 GLU cc_start: 0.7930 (mm-30) cc_final: 0.7450 (mm-30) REVERT: A6 7 LYS cc_start: 0.9333 (tppt) cc_final: 0.8797 (tppt) REVERT: A7 2 GLU cc_start: 0.9163 (pm20) cc_final: 0.8750 (pm20) REVERT: A9 2 GLU cc_start: 0.9168 (pm20) cc_final: 0.8828 (pm20) REVERT: A9 6 GLU cc_start: 0.7949 (mm-30) cc_final: 0.7488 (mm-30) REVERT: BB 2 GLU cc_start: 0.9160 (pm20) cc_final: 0.8839 (pm20) REVERT: BB 6 GLU cc_start: 0.7757 (mm-30) cc_final: 0.7174 (mm-30) REVERT: BC 7 LYS cc_start: 0.9349 (tppt) cc_final: 0.9147 (tppt) REVERT: BD 2 GLU cc_start: 0.9138 (pm20) cc_final: 0.8925 (pp20) REVERT: BD 6 GLU cc_start: 0.8213 (mm-30) cc_final: 0.7632 (mm-30) REVERT: BF 2 GLU cc_start: 0.9167 (pm20) cc_final: 0.8896 (pm20) REVERT: BF 3 TYR cc_start: 0.9106 (t80) cc_final: 0.8287 (t80) REVERT: BH 2 GLU cc_start: 0.9147 (pm20) cc_final: 0.8936 (pm20) REVERT: BJ 2 GLU cc_start: 0.9163 (pm20) cc_final: 0.8927 (pm20) REVERT: BJ 5 TYR cc_start: 0.8013 (m-10) cc_final: 0.7732 (m-10) REVERT: BJ 6 GLU cc_start: 0.8114 (mm-30) cc_final: 0.7591 (mm-30) REVERT: BK 6 LYS cc_start: 0.9091 (tptp) cc_final: 0.8726 (tptp) REVERT: BK 7 LYS cc_start: 0.9389 (tppt) cc_final: 0.9180 (tppt) REVERT: BL 2 GLU cc_start: 0.9137 (pm20) cc_final: 0.8835 (pm20) REVERT: BL 3 TYR cc_start: 0.9340 (t80) cc_final: 0.9046 (t80) REVERT: BL 6 GLU cc_start: 0.8055 (mm-30) cc_final: 0.7660 (mm-30) REVERT: BM 7 LYS cc_start: 0.9404 (tppt) cc_final: 0.9049 (tppt) REVERT: BN 2 GLU cc_start: 0.9089 (pm20) cc_final: 0.8839 (pm20) REVERT: BN 6 GLU cc_start: 0.8096 (mm-30) cc_final: 0.7583 (mm-30) REVERT: BO 5 LYS cc_start: 0.8515 (OUTLIER) cc_final: 0.7768 (mtmm) REVERT: BO 6 LYS cc_start: 0.9036 (tptm) cc_final: 0.8651 (tptp) REVERT: BO 7 LYS cc_start: 0.9252 (tppt) cc_final: 0.9038 (tppt) REVERT: BP 2 GLU cc_start: 0.9118 (pm20) cc_final: 0.8679 (pm20) REVERT: BP 3 TYR cc_start: 0.9196 (t80) cc_final: 0.8995 (t80) REVERT: BP 4 GLU cc_start: 0.8027 (tm-30) cc_final: 0.6854 (tm-30) REVERT: BP 7 TYR cc_start: 0.8777 (m-80) cc_final: 0.8531 (m-80) REVERT: BQ 6 LYS cc_start: 0.8976 (tptp) cc_final: 0.8755 (tptp) REVERT: BQ 7 LYS cc_start: 0.9303 (tppt) cc_final: 0.9072 (tppt) REVERT: BR 2 GLU cc_start: 0.9210 (pm20) cc_final: 0.8833 (pm20) REVERT: BR 3 TYR cc_start: 0.9494 (t80) cc_final: 0.8601 (t80) REVERT: BR 5 TYR cc_start: 0.8106 (m-80) cc_final: 0.7473 (m-80) REVERT: BT 6 GLU cc_start: 0.7969 (mm-30) cc_final: 0.7641 (mm-30) REVERT: BU 5 LYS cc_start: 0.9070 (mttm) cc_final: 0.8733 (pttm) REVERT: BW 7 LYS cc_start: 0.8684 (tptm) cc_final: 0.8279 (pttm) REVERT: BY 4 LYS cc_start: 0.9226 (tttm) cc_final: 0.8742 (tmmt) REVERT: BY 5 LYS cc_start: 0.8104 (mmtt) cc_final: 0.7897 (mmtm) REVERT: BZ 2 GLU cc_start: 0.9282 (pm20) cc_final: 0.9046 (pm20) REVERT: BZ 6 GLU cc_start: 0.8590 (tm-30) cc_final: 0.8055 (tm-30) REVERT: B0 5 LYS cc_start: 0.8911 (mmmt) cc_final: 0.8532 (mptt) REVERT: B1 2 GLU cc_start: 0.9301 (pm20) cc_final: 0.8996 (pm20) REVERT: B1 7 TYR cc_start: 0.8728 (t80) cc_final: 0.8063 (m-80) REVERT: B2 4 LYS cc_start: 0.9308 (tttm) cc_final: 0.8991 (tttp) REVERT: B3 2 GLU cc_start: 0.9256 (pm20) cc_final: 0.9046 (pm20) REVERT: B3 4 GLU cc_start: 0.8416 (tm-30) cc_final: 0.7632 (tm-30) REVERT: B3 5 TYR cc_start: 0.7756 (m-80) cc_final: 0.7252 (m-80) REVERT: B3 7 TYR cc_start: 0.8595 (m-80) cc_final: 0.8274 (m-80) REVERT: B4 2 LYS cc_start: 0.8894 (mtpp) cc_final: 0.8650 (ptpp) REVERT: B4 5 LYS cc_start: 0.8732 (mmmm) cc_final: 0.8453 (tppt) REVERT: B5 2 GLU cc_start: 0.9281 (pm20) cc_final: 0.8976 (pp20) REVERT: B5 5 TYR cc_start: 0.7608 (m-80) cc_final: 0.7111 (m-80) REVERT: B7 2 GLU cc_start: 0.9238 (pm20) cc_final: 0.8818 (pm20) REVERT: B7 7 TYR cc_start: 0.8775 (OUTLIER) cc_final: 0.8473 (m-80) REVERT: B8 6 LYS cc_start: 0.8272 (tptm) cc_final: 0.7904 (tptt) REVERT: B9 2 GLU cc_start: 0.9186 (pm20) cc_final: 0.8923 (pm20) REVERT: CD 2 GLU cc_start: 0.9104 (pm20) cc_final: 0.8870 (pm20) REVERT: CD 6 GLU cc_start: 0.8413 (tm-30) cc_final: 0.7885 (tm-30) REVERT: CF 2 GLU cc_start: 0.9231 (pm20) cc_final: 0.8894 (pm20) REVERT: CF 3 TYR cc_start: 0.9055 (t80) cc_final: 0.7981 (t80) REVERT: CF 6 GLU cc_start: 0.8582 (tm-30) cc_final: 0.8293 (tm-30) REVERT: CF 7 TYR cc_start: 0.8640 (t80) cc_final: 0.8335 (m-80) REVERT: CH 2 GLU cc_start: 0.9225 (pm20) cc_final: 0.8790 (pm20) REVERT: CH 3 TYR cc_start: 0.9136 (t80) cc_final: 0.8848 (t80) REVERT: CI 5 LYS cc_start: 0.8797 (mtmm) cc_final: 0.8589 (mttm) REVERT: CJ 2 GLU cc_start: 0.9150 (pm20) cc_final: 0.8761 (pm20) REVERT: CK 2 LYS cc_start: 0.9023 (mtpp) cc_final: 0.8430 (ptpp) REVERT: CK 4 LYS cc_start: 0.9371 (tttm) cc_final: 0.9032 (mtpp) REVERT: CL 2 GLU cc_start: 0.9171 (pm20) cc_final: 0.8960 (pp20) REVERT: CM 4 LYS cc_start: 0.9116 (ttmm) cc_final: 0.8035 (tmmt) REVERT: CN 2 GLU cc_start: 0.9126 (pm20) cc_final: 0.8657 (pp20) REVERT: CN 6 GLU cc_start: 0.8326 (tm-30) cc_final: 0.8049 (tm-30) REVERT: CO 2 LYS cc_start: 0.9435 (ptmm) cc_final: 0.9219 (ptmm) REVERT: CP 2 GLU cc_start: 0.9178 (pm20) cc_final: 0.8926 (pm20) REVERT: CQ 2 LYS cc_start: 0.9438 (ptmm) cc_final: 0.9233 (ptmm) REVERT: CR 2 GLU cc_start: 0.9177 (pm20) cc_final: 0.8945 (pm20) REVERT: CR 3 TYR cc_start: 0.9157 (t80) cc_final: 0.8598 (t80) REVERT: CS 2 LYS cc_start: 0.8867 (mtpp) cc_final: 0.8432 (mtmm) REVERT: CT 2 GLU cc_start: 0.9236 (pm20) cc_final: 0.9007 (pm20) REVERT: CT 4 GLU cc_start: 0.8489 (tm-30) cc_final: 0.7650 (tm-30) REVERT: CT 5 TYR cc_start: 0.8110 (m-80) cc_final: 0.7711 (m-80) REVERT: CU 2 LYS cc_start: 0.8673 (mtpp) cc_final: 0.8437 (ptpp) REVERT: CU 4 LYS cc_start: 0.9255 (tttm) cc_final: 0.8868 (tmmt) REVERT: CX 2 GLU cc_start: 0.9160 (pm20) cc_final: 0.8774 (pp20) REVERT: CX 6 GLU cc_start: 0.8289 (tm-30) cc_final: 0.7804 (tm-30) REVERT: CX 7 TYR cc_start: 0.8701 (t80) cc_final: 0.8236 (m-80) REVERT: CY 5 LYS cc_start: 0.8602 (mmmt) cc_final: 0.8311 (tppt) REVERT: C0 4 LYS cc_start: 0.9153 (ttmm) cc_final: 0.8483 (tmmt) REVERT: C0 5 LYS cc_start: 0.9022 (mmmm) cc_final: 0.8766 (mptt) REVERT: C1 2 GLU cc_start: 0.9132 (pm20) cc_final: 0.8415 (pp20) REVERT: C2 6 LYS cc_start: 0.8358 (tptm) cc_final: 0.8033 (tptt) REVERT: C3 2 GLU cc_start: 0.9089 (pm20) cc_final: 0.8785 (pm20) REVERT: C3 3 TYR cc_start: 0.9254 (t80) cc_final: 0.8617 (t80) REVERT: C3 4 GLU cc_start: 0.8429 (tm-30) cc_final: 0.7629 (tm-30) REVERT: C3 5 TYR cc_start: 0.7951 (m-80) cc_final: 0.7244 (m-80) REVERT: C4 2 LYS cc_start: 0.8932 (mtpp) cc_final: 0.8511 (mtmm) REVERT: C5 7 TYR cc_start: 0.8648 (OUTLIER) cc_final: 0.8345 (m-80) REVERT: C6 4 LYS cc_start: 0.9293 (ttmm) cc_final: 0.9078 (ttmm) REVERT: C6 5 LYS cc_start: 0.8892 (mmmm) cc_final: 0.8555 (tppt) REVERT: C6 6 LYS cc_start: 0.8518 (tptm) cc_final: 0.8225 (tptt) REVERT: C7 2 GLU cc_start: 0.9086 (pm20) cc_final: 0.8445 (pp20) REVERT: C7 7 TYR cc_start: 0.8710 (t80) cc_final: 0.8360 (m-80) REVERT: C9 2 GLU cc_start: 0.9121 (pm20) cc_final: 0.8777 (pm20) REVERT: C9 4 GLU cc_start: 0.8610 (tm-30) cc_final: 0.7857 (tm-30) REVERT: C9 6 GLU cc_start: 0.8301 (tm-30) cc_final: 0.7956 (tm-30) REVERT: DB 6 GLU cc_start: 0.8597 (tm-30) cc_final: 0.8392 (tm-30) REVERT: DD 2 GLU cc_start: 0.9073 (pm20) cc_final: 0.8587 (pp20) REVERT: DE 5 LYS cc_start: 0.8819 (mmmm) cc_final: 0.8584 (tppt) REVERT: DF 2 GLU cc_start: 0.9129 (pm20) cc_final: 0.8734 (pp20) REVERT: DG 2 LYS cc_start: 0.9344 (ptmm) cc_final: 0.9099 (ptmm) REVERT: DG 4 LYS cc_start: 0.9302 (ttmm) cc_final: 0.8741 (tttp) REVERT: DG 6 LYS cc_start: 0.7971 (tptt) cc_final: 0.7742 (tttp) REVERT: DG 7 LYS cc_start: 0.9209 (mmmt) cc_final: 0.8939 (tptp) REVERT: DH 3 TYR cc_start: 0.9154 (t80) cc_final: 0.8514 (t80) REVERT: DH 7 TYR cc_start: 0.8753 (OUTLIER) cc_final: 0.8450 (m-80) REVERT: DI 2 LYS cc_start: 0.8948 (mtpp) cc_final: 0.8505 (mtmm) REVERT: DI 5 LYS cc_start: 0.7882 (mppt) cc_final: 0.6829 (mppt) REVERT: DJ 2 GLU cc_start: 0.9161 (pm20) cc_final: 0.8943 (pm20) REVERT: DJ 5 TYR cc_start: 0.7858 (m-80) cc_final: 0.7468 (m-80) REVERT: DJ 7 TYR cc_start: 0.8551 (m-80) cc_final: 0.8206 (m-80) REVERT: DK 2 LYS cc_start: 0.8987 (mtpp) cc_final: 0.8783 (ptpp) REVERT: DK 4 LYS cc_start: 0.9403 (tttm) cc_final: 0.8574 (tmmt) REVERT: DM 2 LYS cc_start: 0.9403 (ptmm) cc_final: 0.9188 (ptmm) REVERT: DM 5 LYS cc_start: 0.8926 (mmmm) cc_final: 0.8532 (mmmm) REVERT: DN 2 GLU cc_start: 0.9137 (pm20) cc_final: 0.8874 (pp20) REVERT: DN 6 GLU cc_start: 0.8352 (tm-30) cc_final: 0.8031 (tm-30) REVERT: DN 7 TYR cc_start: 0.8644 (OUTLIER) cc_final: 0.8222 (m-80) REVERT: DO 4 LYS cc_start: 0.9343 (ttmm) cc_final: 0.8602 (tmmt) REVERT: DQ 5 LYS cc_start: 0.8651 (OUTLIER) cc_final: 0.8220 (mtmm) REVERT: DR 3 TYR cc_start: 0.9076 (t80) cc_final: 0.8411 (t80) REVERT: DR 4 GLU cc_start: 0.7923 (tm-30) cc_final: 0.7373 (tm-30) REVERT: DR 6 GLU cc_start: 0.8457 (tm-30) cc_final: 0.8171 (tm-30) REVERT: DR 7 TYR cc_start: 0.8728 (t80) cc_final: 0.8220 (m-80) REVERT: DS 2 LYS cc_start: 0.9419 (ptmm) cc_final: 0.9202 (ptmm) REVERT: DS 6 LYS cc_start: 0.8496 (tptm) cc_final: 0.8195 (tmtt) REVERT: DT 2 GLU cc_start: 0.9127 (pm20) cc_final: 0.8838 (pp20) REVERT: DT 3 TYR cc_start: 0.9051 (t80) cc_final: 0.8367 (t80) REVERT: DT 7 TYR cc_start: 0.8634 (OUTLIER) cc_final: 0.8345 (m-80) REVERT: DU 3 LYS cc_start: 0.9071 (OUTLIER) cc_final: 0.7732 (ttmm) REVERT: DU 5 LYS cc_start: 0.7269 (OUTLIER) cc_final: 0.6648 (mppt) REVERT: DV 2 GLU cc_start: 0.9177 (pm20) cc_final: 0.8589 (pp20) REVERT: DW 4 LYS cc_start: 0.9020 (mtpp) cc_final: 0.8296 (mptt) REVERT: DW 5 LYS cc_start: 0.8156 (mtmt) cc_final: 0.7791 (mppt) REVERT: DX 2 GLU cc_start: 0.9123 (pm20) cc_final: 0.8701 (pp20) REVERT: DX 6 GLU cc_start: 0.8172 (tm-30) cc_final: 0.7803 (tm-30) REVERT: D0 5 LYS cc_start: 0.9107 (mmmm) cc_final: 0.8828 (tppt) REVERT: D0 6 LYS cc_start: 0.8393 (tptm) cc_final: 0.8159 (tptt) REVERT: D1 5 TYR cc_start: 0.7834 (m-10) cc_final: 0.7567 (m-10) REVERT: D2 2 LYS cc_start: 0.8986 (tppt) cc_final: 0.8783 (tppt) REVERT: D2 4 LYS cc_start: 0.9295 (ttmm) cc_final: 0.8973 (tttp) REVERT: D3 2 GLU cc_start: 0.9128 (pm20) cc_final: 0.8814 (pp20) REVERT: D3 4 GLU cc_start: 0.8440 (tm-30) cc_final: 0.8112 (tm-30) REVERT: D3 5 TYR cc_start: 0.8238 (m-80) cc_final: 0.7886 (m-80) REVERT: D3 6 GLU cc_start: 0.8094 (tm-30) cc_final: 0.7883 (tm-30) REVERT: D4 5 LYS cc_start: 0.7872 (OUTLIER) cc_final: 0.7486 (mtmm) REVERT: D5 2 GLU cc_start: 0.9181 (pm20) cc_final: 0.8651 (pp20) REVERT: D5 7 TYR cc_start: 0.8665 (OUTLIER) cc_final: 0.8435 (m-80) REVERT: D7 2 GLU cc_start: 0.9102 (pm20) cc_final: 0.8789 (pm20) REVERT: D7 3 TYR cc_start: 0.9064 (t80) cc_final: 0.8326 (t80) REVERT: D7 6 GLU cc_start: 0.8201 (tm-30) cc_final: 0.8001 (tm-30) REVERT: D7 7 TYR cc_start: 0.8616 (OUTLIER) cc_final: 0.8315 (m-80) REVERT: D9 3 TYR cc_start: 0.9284 (t80) cc_final: 0.9045 (t80) REVERT: EA 2 LYS cc_start: 0.9399 (ptmm) cc_final: 0.9076 (ptmm) REVERT: EA 5 LYS cc_start: 0.8912 (mmmm) cc_final: 0.8592 (mmmm) REVERT: EB 2 GLU cc_start: 0.9125 (pm20) cc_final: 0.8694 (pp20) REVERT: EB 3 TYR cc_start: 0.9180 (t80) cc_final: 0.8290 (t80) REVERT: EB 7 TYR cc_start: 0.8544 (OUTLIER) cc_final: 0.8255 (m-80) REVERT: EC 5 LYS cc_start: 0.8968 (mmmm) cc_final: 0.8706 (tppt) REVERT: ED 2 GLU cc_start: 0.9136 (pm20) cc_final: 0.8857 (pp20) REVERT: ED 4 GLU cc_start: 0.8637 (tm-30) cc_final: 0.7861 (tm-30) REVERT: EE 2 LYS cc_start: 0.8987 (mtpp) cc_final: 0.8409 (ptpt) REVERT: EF 5 TYR cc_start: 0.8182 (m-10) cc_final: 0.7828 (m-80) REVERT: EH 2 GLU cc_start: 0.9074 (pm20) cc_final: 0.8756 (pp20) REVERT: EJ 2 GLU cc_start: 0.9173 (pm20) cc_final: 0.8865 (pm20) REVERT: EM 5 LYS cc_start: 0.8168 (mtmm) cc_final: 0.7071 (mtmm) REVERT: EN 2 GLU cc_start: 0.9148 (pm20) cc_final: 0.8762 (pp20) REVERT: EO 2 LYS cc_start: 0.9327 (ptmm) cc_final: 0.8981 (ptmm) REVERT: EO 3 LYS cc_start: 0.8782 (ttmt) cc_final: 0.8420 (ttmm) REVERT: EP 3 TYR cc_start: 0.9182 (t80) cc_final: 0.8939 (t80) REVERT: ES 2 LYS cc_start: 0.8901 (tppt) cc_final: 0.8587 (tppt) REVERT: ET 2 GLU cc_start: 0.9071 (pm20) cc_final: 0.8672 (pp20) REVERT: EU 2 LYS cc_start: 0.8696 (ptpp) cc_final: 0.8236 (ptpp) REVERT: EU 4 LYS cc_start: 0.9411 (ttmm) cc_final: 0.8550 (tmmt) REVERT: EV 2 GLU cc_start: 0.9115 (pm20) cc_final: 0.8701 (pm20) REVERT: EW 5 LYS cc_start: 0.8829 (mmmm) cc_final: 0.8164 (tppt) REVERT: EX 2 GLU cc_start: 0.9048 (pm20) cc_final: 0.8759 (pm20) REVERT: EX 4 GLU cc_start: 0.8137 (tm-30) cc_final: 0.7170 (tm-30) REVERT: EX 6 GLU cc_start: 0.8119 (tm-30) cc_final: 0.7891 (tm-30) REVERT: EY 2 LYS cc_start: 0.9500 (ptmm) cc_final: 0.9280 (ptmm) REVERT: EY 4 LYS cc_start: 0.9363 (ttmm) cc_final: 0.8734 (tmmt) REVERT: EY 5 LYS cc_start: 0.9016 (mmmm) cc_final: 0.8728 (mppt) REVERT: E0 2 LYS cc_start: 0.9299 (ptmm) cc_final: 0.8915 (ptmm) REVERT: E1 2 GLU cc_start: 0.9133 (pm20) cc_final: 0.8514 (pp20) REVERT: E1 3 TYR cc_start: 0.9135 (t80) cc_final: 0.8602 (t80) REVERT: E2 2 LYS cc_start: 0.8781 (mtpp) cc_final: 0.8545 (mtmm) REVERT: E3 3 TYR cc_start: 0.9162 (t80) cc_final: 0.8595 (t80) REVERT: E4 5 LYS cc_start: 0.8743 (mmmm) cc_final: 0.8360 (tppt) REVERT: E5 6 GLU cc_start: 0.8329 (tm-30) cc_final: 0.8088 (tm-30) outliers start: 60 outliers final: 13 residues processed: 968 average time/residue: 0.2515 time to fit residues: 322.0494 Evaluate side-chains 916 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 885 time to evaluate : 0.520 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 6 LYS Chi-restraints excluded: chain C residue 7 TYR Chi-restraints excluded: chain E residue 5 LYS Chi-restraints excluded: chain d residue 7 TYR Chi-restraints excluded: chain h residue 7 TYR Chi-restraints excluded: chain s residue 5 LYS Chi-restraints excluded: chain AK residue 5 LYS Chi-restraints excluded: chain AW residue 5 LYS Chi-restraints excluded: chain A2 residue 6 LYS Chi-restraints excluded: chain BE residue 6 LYS Chi-restraints excluded: chain BK residue 5 LYS Chi-restraints excluded: chain BO residue 5 LYS Chi-restraints excluded: chain BW residue 4 LYS Chi-restraints excluded: chain BX residue 7 TYR Chi-restraints excluded: chain B7 residue 7 TYR Chi-restraints excluded: chain C5 residue 7 TYR Chi-restraints excluded: chain DH residue 7 TYR Chi-restraints excluded: chain DN residue 7 TYR Chi-restraints excluded: chain DQ residue 5 LYS Chi-restraints excluded: chain DT residue 7 TYR Chi-restraints excluded: chain DU residue 3 LYS Chi-restraints excluded: chain DU residue 5 LYS Chi-restraints excluded: chain DW residue 2 LYS Chi-restraints excluded: chain D0 residue 2 LYS Chi-restraints excluded: chain D4 residue 5 LYS Chi-restraints excluded: chain D5 residue 7 TYR Chi-restraints excluded: chain D7 residue 7 TYR Chi-restraints excluded: chain EB residue 7 TYR Chi-restraints excluded: chain EI residue 5 LYS Chi-restraints excluded: chain EU residue 7 LYS Chi-restraints excluded: chain E6 residue 5 LYS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: [0] chunk 0 optimal weight: 0.7980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4070 r_free = 0.4070 target = 0.053041 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3831 r_free = 0.3831 target = 0.047253 restraints weight = 94339.351| |-----------------------------------------------------------------------------| r_work (start): 0.3845 rms_B_bonded: 3.85 r_work: 0.3661 rms_B_bonded: 4.19 restraints_weight: 0.5000 r_work (final): 0.3661 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8722 moved from start: 0.8745 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 22320 Z= 0.135 Angle : 0.671 8.167 29520 Z= 0.337 Chirality : 0.039 0.106 1440 Planarity : 0.003 0.017 2280 Dihedral : 12.189 39.598 2640 Min Nonbonded Distance : 2.298 Molprobity Statistics. All-atom Clashscore : 12.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.71 % Favored : 97.29 % Rotamer: Outliers : 4.31 % Allowed : 27.43 % Favored : 68.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -5.43 (0.14), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.13 (0.11), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.032 0.002 TYREV 5 Details of bonding type rmsd/Z covalent geometry : bond 0.00338 / 0.14 (22080) covalent geometry : angle 0.67107 / 0.34 (29520) Misc. bond : bond 0.00065 / 0.04 ( 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 1051 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 989 time to evaluate : 0.813 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: C 2 GLU cc_start: 0.9113 (pm20) cc_final: 0.8845 (pm20) REVERT: C 3 TYR cc_start: 0.9158 (t80) cc_final: 0.8918 (t80) REVERT: C 5 TYR cc_start: 0.8059 (m-10) cc_final: 0.7566 (m-10) REVERT: C 6 GLU cc_start: 0.7766 (mm-30) cc_final: 0.7548 (mm-30) REVERT: A 4 LYS cc_start: 0.9342 (tttm) cc_final: 0.8916 (pttm) REVERT: D 3 TYR cc_start: 0.8724 (t80) cc_final: 0.7908 (t80) REVERT: E 5 LYS cc_start: 0.8737 (OUTLIER) cc_final: 0.8443 (mmtm) REVERT: F 2 GLU cc_start: 0.9269 (pm20) cc_final: 0.8835 (pp20) REVERT: F 6 GLU cc_start: 0.8556 (tm-30) cc_final: 0.8182 (pt0) REVERT: H 2 GLU cc_start: 0.9191 (pm20) cc_final: 0.8808 (pm20) REVERT: H 6 GLU cc_start: 0.7975 (mm-30) cc_final: 0.7762 (mm-30) REVERT: J 2 GLU cc_start: 0.9234 (pm20) cc_final: 0.8820 (pm20) REVERT: J 3 TYR cc_start: 0.9325 (t80) cc_final: 0.9044 (t80) REVERT: J 6 GLU cc_start: 0.8087 (tm-30) cc_final: 0.7878 (tp30) REVERT: L 6 GLU cc_start: 0.7845 (mm-30) cc_final: 0.7194 (mm-30) REVERT: N 2 GLU cc_start: 0.9166 (pm20) cc_final: 0.8666 (pp20) REVERT: N 4 GLU cc_start: 0.8210 (tm-30) cc_final: 0.7609 (tm-30) REVERT: O 7 LYS cc_start: 0.9316 (tppt) cc_final: 0.9111 (tppt) REVERT: P 3 TYR cc_start: 0.9212 (t80) cc_final: 0.8840 (t80) REVERT: P 5 TYR cc_start: 0.7907 (m-80) cc_final: 0.7660 (m-80) REVERT: Q 7 LYS cc_start: 0.9397 (tppt) cc_final: 0.9074 (tppt) REVERT: R 2 GLU cc_start: 0.9018 (pm20) cc_final: 0.8465 (pp20) REVERT: R 3 TYR cc_start: 0.8918 (t80) cc_final: 0.8560 (t80) REVERT: R 5 TYR cc_start: 0.8037 (m-80) cc_final: 0.6910 (m-80) REVERT: R 6 GLU cc_start: 0.8090 (tm-30) cc_final: 0.7874 (tm-30) REVERT: S 7 LYS cc_start: 0.9278 (tppt) cc_final: 0.8898 (tppt) REVERT: T 3 TYR cc_start: 0.9341 (t80) cc_final: 0.8908 (t80) REVERT: T 4 GLU cc_start: 0.7677 (tm-30) cc_final: 0.6764 (tm-30) REVERT: T 6 GLU cc_start: 0.7881 (mm-30) cc_final: 0.7573 (mm-30) REVERT: U 7 LYS cc_start: 0.9231 (tppt) cc_final: 0.8963 (tppt) REVERT: V 2 GLU cc_start: 0.9233 (pm20) cc_final: 0.8948 (pm20) REVERT: V 6 GLU cc_start: 0.8195 (mm-30) cc_final: 0.7106 (mm-30) REVERT: W 6 LYS cc_start: 0.8788 (tptp) cc_final: 0.8576 (tptp) REVERT: X 2 GLU cc_start: 0.9285 (pm20) cc_final: 0.9016 (pm20) REVERT: X 3 TYR cc_start: 0.9197 (t80) cc_final: 0.8733 (t80) REVERT: X 6 GLU cc_start: 0.8010 (mm-30) cc_final: 0.7524 (mm-30) REVERT: Y 2 LYS cc_start: 0.9317 (ptmm) cc_final: 0.9086 (ptmm) REVERT: Z 6 GLU cc_start: 0.8072 (mm-30) cc_final: 0.7381 (mm-30) REVERT: 1 2 GLU cc_start: 0.9167 (pm20) cc_final: 0.8753 (pm20) REVERT: 1 6 GLU cc_start: 0.8109 (mm-30) cc_final: 0.7287 (mm-30) REVERT: 2 4 LYS cc_start: 0.9409 (tttm) cc_final: 0.9195 (tttp) REVERT: 3 2 GLU cc_start: 0.9113 (pm20) cc_final: 0.8856 (pm20) REVERT: 3 3 TYR cc_start: 0.8999 (t80) cc_final: 0.8640 (t80) REVERT: 3 6 GLU cc_start: 0.8401 (tm-30) cc_final: 0.8147 (mm-30) REVERT: 5 4 GLU cc_start: 0.7941 (tm-30) cc_final: 0.7196 (tm-30) REVERT: 5 6 GLU cc_start: 0.8183 (mm-30) cc_final: 0.7750 (mm-30) REVERT: 6 2 LYS cc_start: 0.9302 (pttp) cc_final: 0.9029 (ptmm) REVERT: 7 6 GLU cc_start: 0.7849 (mm-30) cc_final: 0.7318 (mm-30) REVERT: 9 2 GLU cc_start: 0.9267 (pm20) cc_final: 0.8771 (pp20) REVERT: 9 4 GLU cc_start: 0.8576 (tm-30) cc_final: 0.7633 (tm-30) REVERT: b 2 GLU cc_start: 0.9106 (pm20) cc_final: 0.8613 (pp20) REVERT: b 6 GLU cc_start: 0.8087 (mm-30) cc_final: 0.7856 (mm-30) REVERT: d 2 GLU cc_start: 0.9169 (pm20) cc_final: 0.8939 (pm20) REVERT: d 3 TYR cc_start: 0.8719 (t80) cc_final: 0.8507 (t80) REVERT: d 4 GLU cc_start: 0.7814 (tm-30) cc_final: 0.6593 (tm-30) REVERT: d 6 GLU cc_start: 0.8028 (mm-30) cc_final: 0.7667 (mm-30) REVERT: f 2 GLU cc_start: 0.9267 (pm20) cc_final: 0.9051 (pm20) REVERT: f 4 GLU cc_start: 0.7830 (tm-30) cc_final: 0.6830 (tm-30) REVERT: f 6 GLU cc_start: 0.8133 (mm-30) cc_final: 0.7266 (mm-30) REVERT: h 2 GLU cc_start: 0.9215 (pm20) cc_final: 0.8792 (pm20) REVERT: h 4 GLU cc_start: 0.7470 (tm-30) cc_final: 0.6687 (tm-30) REVERT: h 6 GLU cc_start: 0.8431 (mm-30) cc_final: 0.8063 (mm-30) REVERT: j 2 GLU cc_start: 0.9094 (pm20) cc_final: 0.8871 (pm20) REVERT: j 4 GLU cc_start: 0.7550 (tm-30) cc_final: 0.6124 (tm-30) REVERT: j 6 GLU cc_start: 0.7867 (mm-30) cc_final: 0.7252 (mm-30) REVERT: l 2 GLU cc_start: 0.8841 (pp20) cc_final: 0.8394 (pp20) REVERT: l 3 TYR cc_start: 0.9174 (t80) cc_final: 0.8942 (t80) REVERT: l 6 GLU cc_start: 0.7999 (mm-30) cc_final: 0.7428 (mp0) REVERT: m 6 LYS cc_start: 0.8955 (mmmm) cc_final: 0.8738 (mmmm) REVERT: n 2 GLU cc_start: 0.9114 (pm20) cc_final: 0.8712 (pm20) REVERT: n 4 GLU cc_start: 0.7615 (tm-30) cc_final: 0.7116 (tm-30) REVERT: n 6 GLU cc_start: 0.8005 (mm-30) cc_final: 0.7705 (mm-30) REVERT: p 2 GLU cc_start: 0.9110 (pm20) cc_final: 0.8831 (pm20) REVERT: p 6 GLU cc_start: 0.7969 (tm-30) cc_final: 0.7767 (tm-30) REVERT: q 6 LYS cc_start: 0.9147 (tptm) cc_final: 0.8886 (tptp) REVERT: r 2 GLU cc_start: 0.9085 (pm20) cc_final: 0.8640 (pm20) REVERT: r 3 TYR cc_start: 0.9055 (t80) cc_final: 0.8767 (t80) REVERT: s 5 LYS cc_start: 0.8359 (OUTLIER) cc_final: 0.8011 (mmtm) REVERT: s 7 LYS cc_start: 0.9216 (tppt) cc_final: 0.8939 (tppt) REVERT: t 2 GLU cc_start: 0.9110 (pm20) cc_final: 0.8646 (pm20) REVERT: t 4 GLU cc_start: 0.7822 (tm-30) cc_final: 0.6858 (tm-30) REVERT: v 2 GLU cc_start: 0.9107 (pm20) cc_final: 0.8851 (pm20) REVERT: v 4 GLU cc_start: 0.7801 (tm-30) cc_final: 0.6524 (tm-30) REVERT: v 6 GLU cc_start: 0.8230 (mm-30) cc_final: 0.7842 (mm-30) REVERT: w 5 LYS cc_start: 0.8580 (mtmm) cc_final: 0.8178 (mtpp) REVERT: x 2 GLU cc_start: 0.9076 (pm20) cc_final: 0.8708 (pm20) REVERT: x 4 GLU cc_start: 0.7977 (tm-30) cc_final: 0.7127 (tm-30) REVERT: x 6 GLU cc_start: 0.7272 (mm-30) cc_final: 0.6758 (mm-30) REVERT: z 3 TYR cc_start: 0.9292 (t80) cc_final: 0.9067 (t80) REVERT: z 4 GLU cc_start: 0.8586 (tm-30) cc_final: 0.7483 (tm-30) REVERT: AB 4 GLU cc_start: 0.8329 (tm-30) cc_final: 0.6026 (tm-30) REVERT: AC 7 LYS cc_start: 0.8729 (tmmt) cc_final: 0.8167 (tmmt) REVERT: AD 2 GLU cc_start: 0.9202 (pm20) cc_final: 0.8613 (pp20) REVERT: AD 6 GLU cc_start: 0.8305 (mm-30) cc_final: 0.7591 (mm-30) REVERT: AF 2 GLU cc_start: 0.8848 (pp20) cc_final: 0.8438 (pm20) REVERT: AF 3 TYR cc_start: 0.9014 (t80) cc_final: 0.8796 (t80) REVERT: AF 6 GLU cc_start: 0.8094 (mm-30) cc_final: 0.7783 (mm-30) REVERT: AG 7 LYS cc_start: 0.9252 (tppt) cc_final: 0.8944 (tppt) REVERT: AH 2 GLU cc_start: 0.9203 (pm20) cc_final: 0.8600 (pm20) REVERT: AH 6 GLU cc_start: 0.7953 (mm-30) cc_final: 0.7582 (mm-30) REVERT: AI 2 LYS cc_start: 0.9501 (ptmt) cc_final: 0.9144 (ptmm) REVERT: AI 7 LYS cc_start: 0.8937 (tppt) cc_final: 0.8721 (mmtm) REVERT: AJ 2 GLU cc_start: 0.9200 (pm20) cc_final: 0.8965 (pm20) REVERT: AJ 6 GLU cc_start: 0.8091 (mm-30) cc_final: 0.7132 (mm-30) REVERT: AK 2 LYS cc_start: 0.9260 (pttp) cc_final: 0.8788 (ptmm) REVERT: AK 6 LYS cc_start: 0.8945 (tptm) cc_final: 0.8680 (tptp) REVERT: AL 2 GLU cc_start: 0.8993 (pm20) cc_final: 0.8737 (pm20) REVERT: AL 3 TYR cc_start: 0.8798 (t80) cc_final: 0.8465 (t80) REVERT: AL 4 GLU cc_start: 0.8310 (tm-30) cc_final: 0.7118 (tm-30) REVERT: AL 6 GLU cc_start: 0.8102 (mm-30) cc_final: 0.7658 (mm-30) REVERT: AN 2 GLU cc_start: 0.9152 (pm20) cc_final: 0.8874 (pm20) REVERT: AN 6 GLU cc_start: 0.8149 (mm-30) cc_final: 0.7404 (mm-30) REVERT: AP 2 GLU cc_start: 0.9123 (pm20) cc_final: 0.8895 (pm20) REVERT: AP 3 TYR cc_start: 0.9344 (t80) cc_final: 0.9115 (t80) REVERT: AP 4 GLU cc_start: 0.7965 (tm-30) cc_final: 0.6969 (tm-30) REVERT: AQ 6 LYS cc_start: 0.9076 (tptp) cc_final: 0.8845 (tptp) REVERT: AR 5 TYR cc_start: 0.7928 (m-80) cc_final: 0.7568 (m-80) REVERT: AR 6 GLU cc_start: 0.7912 (mm-30) cc_final: 0.7353 (mm-30) REVERT: AT 2 GLU cc_start: 0.9088 (pm20) cc_final: 0.8714 (pm20) REVERT: AT 3 TYR cc_start: 0.9154 (t80) cc_final: 0.8857 (t80) REVERT: AT 4 GLU cc_start: 0.7959 (tm-30) cc_final: 0.6696 (tm-30) REVERT: AT 6 GLU cc_start: 0.7815 (mm-30) cc_final: 0.7338 (mm-30) REVERT: AU 4 LYS cc_start: 0.9228 (tttm) cc_final: 0.8850 (tttp) REVERT: AU 5 LYS cc_start: 0.8752 (OUTLIER) cc_final: 0.8204 (mtmm) REVERT: AV 2 GLU cc_start: 0.9152 (pm20) cc_final: 0.8697 (pm20) REVERT: AV 3 TYR cc_start: 0.9206 (t80) cc_final: 0.8745 (t80) REVERT: AV 6 GLU cc_start: 0.7547 (mm-30) cc_final: 0.6742 (mm-30) REVERT: AW 7 LYS cc_start: 0.9155 (tppt) cc_final: 0.8607 (tppt) REVERT: AX 2 GLU cc_start: 0.9201 (pm20) cc_final: 0.8882 (pm20) REVERT: AX 3 TYR cc_start: 0.9275 (t80) cc_final: 0.8941 (t80) REVERT: AX 6 GLU cc_start: 0.7928 (mm-30) cc_final: 0.7076 (mm-30) REVERT: AY 6 LYS cc_start: 0.8927 (tptp) cc_final: 0.8607 (tptp) REVERT: AZ 2 GLU cc_start: 0.9242 (pm20) cc_final: 0.8968 (pm20) REVERT: AZ 3 TYR cc_start: 0.9012 (t80) cc_final: 0.7679 (t80) REVERT: AZ 6 GLU cc_start: 0.7656 (mm-30) cc_final: 0.6978 (mm-30) REVERT: A1 2 GLU cc_start: 0.9154 (pm20) cc_final: 0.8587 (pp20) REVERT: A1 3 TYR cc_start: 0.9081 (t80) cc_final: 0.8781 (t80) REVERT: A1 6 GLU cc_start: 0.8033 (tm-30) cc_final: 0.7258 (tm-30) REVERT: A3 2 GLU cc_start: 0.9210 (pm20) cc_final: 0.8696 (pm20) REVERT: A3 5 TYR cc_start: 0.7837 (m-80) cc_final: 0.7614 (m-80) REVERT: A3 6 GLU cc_start: 0.8008 (mm-30) cc_final: 0.7296 (mm-30) REVERT: A5 3 TYR cc_start: 0.9191 (t80) cc_final: 0.8626 (t80) REVERT: A5 6 GLU cc_start: 0.7842 (mm-30) cc_final: 0.7315 (mm-30) REVERT: A7 2 GLU cc_start: 0.9117 (pm20) cc_final: 0.8431 (pp20) REVERT: A7 3 TYR cc_start: 0.9128 (t80) cc_final: 0.8829 (t80) REVERT: A7 6 GLU cc_start: 0.8296 (mm-30) cc_final: 0.7688 (mm-30) REVERT: A9 2 GLU cc_start: 0.9093 (pm20) cc_final: 0.8681 (pm20) REVERT: A9 4 GLU cc_start: 0.7839 (tm-30) cc_final: 0.6457 (tm-30) REVERT: A9 6 GLU cc_start: 0.8351 (mm-30) cc_final: 0.7896 (mm-30) REVERT: BA 4 LYS cc_start: 0.9373 (tttm) cc_final: 0.9147 (tttm) REVERT: BB 2 GLU cc_start: 0.9088 (pm20) cc_final: 0.8877 (pm20) REVERT: BB 6 GLU cc_start: 0.7885 (mm-30) cc_final: 0.7420 (mm-30) REVERT: BD 2 GLU cc_start: 0.9143 (pm20) cc_final: 0.8668 (pp20) REVERT: BD 6 GLU cc_start: 0.8193 (mm-30) cc_final: 0.7717 (mm-30) REVERT: BF 2 GLU cc_start: 0.9141 (pm20) cc_final: 0.8905 (pm20) REVERT: BF 3 TYR cc_start: 0.9171 (t80) cc_final: 0.8533 (t80) REVERT: BF 4 GLU cc_start: 0.7718 (tm-30) cc_final: 0.6801 (tm-30) REVERT: BF 6 GLU cc_start: 0.8051 (mm-30) cc_final: 0.7627 (mm-30) REVERT: BH 2 GLU cc_start: 0.9152 (pm20) cc_final: 0.8811 (pm20) REVERT: BH 6 GLU cc_start: 0.7333 (mm-30) cc_final: 0.7021 (mm-30) REVERT: BJ 2 GLU cc_start: 0.9127 (pm20) cc_final: 0.8863 (pm20) REVERT: BJ 3 TYR cc_start: 0.8938 (t80) cc_final: 0.7279 (t80) REVERT: BJ 4 GLU cc_start: 0.7688 (tm-30) cc_final: 0.6245 (tm-30) REVERT: BJ 5 TYR cc_start: 0.8197 (m-10) cc_final: 0.7242 (m-10) REVERT: BJ 6 GLU cc_start: 0.8284 (mm-30) cc_final: 0.7662 (mm-30) REVERT: BK 5 LYS cc_start: 0.8337 (OUTLIER) cc_final: 0.8101 (mtmm) REVERT: BL 2 GLU cc_start: 0.9108 (pm20) cc_final: 0.8775 (pm20) REVERT: BL 3 TYR cc_start: 0.9174 (t80) cc_final: 0.8671 (t80) REVERT: BL 4 GLU cc_start: 0.8065 (tm-30) cc_final: 0.7007 (tm-30) REVERT: BL 6 GLU cc_start: 0.8465 (mm-30) cc_final: 0.7840 (mm-30) REVERT: BM 7 LYS cc_start: 0.9342 (tppt) cc_final: 0.9006 (tppt) REVERT: BN 2 GLU cc_start: 0.8939 (pm20) cc_final: 0.8649 (pm20) REVERT: BN 4 GLU cc_start: 0.7737 (tm-30) cc_final: 0.6320 (tm-30) REVERT: BN 6 GLU cc_start: 0.8191 (mm-30) cc_final: 0.7629 (mm-30) REVERT: BP 2 GLU cc_start: 0.9109 (pm20) cc_final: 0.8508 (pm20) REVERT: BP 3 TYR cc_start: 0.9180 (t80) cc_final: 0.8730 (t80) REVERT: BP 4 GLU cc_start: 0.8248 (tm-30) cc_final: 0.6758 (tm-30) REVERT: BP 6 GLU cc_start: 0.8076 (mm-30) cc_final: 0.7433 (mm-30) REVERT: BP 7 TYR cc_start: 0.8730 (m-80) cc_final: 0.8468 (m-80) REVERT: BR 2 GLU cc_start: 0.9203 (pm20) cc_final: 0.8914 (pm20) REVERT: BR 3 TYR cc_start: 0.9291 (t80) cc_final: 0.8371 (t80) REVERT: BR 5 TYR cc_start: 0.8126 (OUTLIER) cc_final: 0.7423 (m-80) REVERT: BT 6 GLU cc_start: 0.8169 (mm-30) cc_final: 0.7966 (mm-30) REVERT: BU 5 LYS cc_start: 0.9067 (mttm) cc_final: 0.8659 (pttm) REVERT: BU 6 LYS cc_start: 0.7251 (tppt) cc_final: 0.7010 (tppt) REVERT: BU 7 LYS cc_start: 0.9591 (tppt) cc_final: 0.9282 (mmmt) REVERT: BW 4 LYS cc_start: 0.5197 (OUTLIER) cc_final: 0.3803 (pttp) REVERT: BW 7 LYS cc_start: 0.8420 (tptm) cc_final: 0.8134 (pttm) REVERT: BX 3 TYR cc_start: 0.9107 (t80) cc_final: 0.8786 (t80) REVERT: BY 4 LYS cc_start: 0.9216 (tttm) cc_final: 0.8796 (tmmt) REVERT: BZ 2 GLU cc_start: 0.9289 (pm20) cc_final: 0.8678 (pp20) REVERT: BZ 6 GLU cc_start: 0.8540 (tm-30) cc_final: 0.8095 (pt0) REVERT: B0 5 LYS cc_start: 0.8790 (mmmt) cc_final: 0.8540 (mptt) REVERT: B1 3 TYR cc_start: 0.8945 (t80) cc_final: 0.7933 (t80) REVERT: B1 7 TYR cc_start: 0.8632 (OUTLIER) cc_final: 0.8188 (m-80) REVERT: B2 2 LYS cc_start: 0.8817 (mtpp) cc_final: 0.7856 (ptpp) REVERT: B2 4 LYS cc_start: 0.9067 (tttm) cc_final: 0.8717 (tttp) REVERT: B3 2 GLU cc_start: 0.9180 (pm20) cc_final: 0.8755 (pp20) REVERT: B3 4 GLU cc_start: 0.8508 (tm-30) cc_final: 0.8294 (tm-30) REVERT: B3 6 GLU cc_start: 0.8109 (tm-30) cc_final: 0.7872 (tm-30) REVERT: B4 4 LYS cc_start: 0.9402 (ttmm) cc_final: 0.8934 (tmtt) REVERT: B5 2 GLU cc_start: 0.9228 (pm20) cc_final: 0.8863 (pm20) REVERT: B6 4 LYS cc_start: 0.8984 (tmtt) cc_final: 0.8520 (tptt) REVERT: B8 2 LYS cc_start: 0.8880 (mtpp) cc_final: 0.8547 (ptpp) REVERT: B8 5 LYS cc_start: 0.8766 (mtmm) cc_final: 0.8392 (UNCLASSIFIED) REVERT: CA 4 LYS cc_start: 0.9196 (tptt) cc_final: 0.8742 (tptt) REVERT: CB 2 GLU cc_start: 0.9025 (pm20) cc_final: 0.8348 (pp20) REVERT: CD 2 GLU cc_start: 0.9153 (pm20) cc_final: 0.8690 (pm20) REVERT: CD 3 TYR cc_start: 0.9179 (t80) cc_final: 0.8005 (t80) REVERT: CD 6 GLU cc_start: 0.8353 (tm-30) cc_final: 0.7885 (tm-30) REVERT: CE 2 LYS cc_start: 0.8948 (mtpp) cc_final: 0.8660 (ptpp) REVERT: CE 5 LYS cc_start: 0.8480 (mmmm) cc_final: 0.8118 (mmmt) REVERT: CF 2 GLU cc_start: 0.9239 (pm20) cc_final: 0.8931 (pm20) REVERT: CF 3 TYR cc_start: 0.9066 (t80) cc_final: 0.8784 (t80) REVERT: CF 4 GLU cc_start: 0.7960 (tm-30) cc_final: 0.7282 (tm-30) REVERT: CF 6 GLU cc_start: 0.8394 (tm-30) cc_final: 0.7999 (tm-30) REVERT: CG 4 LYS cc_start: 0.8607 (tptt) cc_final: 0.8396 (tptt) REVERT: CG 6 LYS cc_start: 0.8147 (tptp) cc_final: 0.7756 (mmmt) REVERT: CH 3 TYR cc_start: 0.9129 (t80) cc_final: 0.8586 (t80) REVERT: CH 4 GLU cc_start: 0.8007 (tm-30) cc_final: 0.7170 (tm-30) REVERT: CI 4 LYS cc_start: 0.9060 (ttmm) cc_final: 0.8776 (tttm) REVERT: CI 5 LYS cc_start: 0.8843 (mtmm) cc_final: 0.8473 (mmtp) REVERT: CI 6 LYS cc_start: 0.8075 (tptm) cc_final: 0.7755 (tptt) REVERT: CJ 2 GLU cc_start: 0.9115 (pm20) cc_final: 0.8687 (pp20) REVERT: CJ 4 GLU cc_start: 0.8418 (tm-30) cc_final: 0.7947 (tm-30) REVERT: CL 2 GLU cc_start: 0.9125 (pm20) cc_final: 0.8825 (pm20) REVERT: CN 2 GLU cc_start: 0.9146 (pm20) cc_final: 0.8707 (pp20) REVERT: CN 4 GLU cc_start: 0.7962 (tm-30) cc_final: 0.7690 (tm-30) REVERT: CO 2 LYS cc_start: 0.9417 (ptmm) cc_final: 0.9110 (ptmm) REVERT: CO 5 LYS cc_start: 0.8720 (OUTLIER) cc_final: 0.8396 (mttm) REVERT: CP 2 GLU cc_start: 0.9162 (pm20) cc_final: 0.8892 (pm20) REVERT: CQ 2 LYS cc_start: 0.9370 (ptmm) cc_final: 0.9142 (ptmm) REVERT: CQ 4 LYS cc_start: 0.9438 (ttmm) cc_final: 0.9003 (tppt) REVERT: CQ 5 LYS cc_start: 0.7795 (mptt) cc_final: 0.7469 (mptt) REVERT: CR 2 GLU cc_start: 0.9121 (pm20) cc_final: 0.8837 (pm20) REVERT: CR 3 TYR cc_start: 0.8888 (t80) cc_final: 0.8181 (t80) REVERT: CS 2 LYS cc_start: 0.8924 (mtpp) cc_final: 0.7992 (mtmm) REVERT: CT 3 TYR cc_start: 0.8999 (t80) cc_final: 0.7963 (t80) REVERT: CT 4 GLU cc_start: 0.8436 (tm-30) cc_final: 0.7650 (tm-30) REVERT: CT 5 TYR cc_start: 0.8257 (m-80) cc_final: 0.7870 (m-80) REVERT: CT 6 GLU cc_start: 0.8171 (tm-30) cc_final: 0.7879 (tm-30) REVERT: CU 2 LYS cc_start: 0.8701 (mtpp) cc_final: 0.8336 (mtmm) REVERT: CU 5 LYS cc_start: 0.8552 (mmmm) cc_final: 0.8120 (mptt) REVERT: CV 2 GLU cc_start: 0.8465 (pp20) cc_final: 0.7715 (pp20) REVERT: CW 4 LYS cc_start: 0.9280 (ttmm) cc_final: 0.8855 (tppt) REVERT: CX 2 GLU cc_start: 0.9113 (pm20) cc_final: 0.8693 (pm20) REVERT: CX 4 GLU cc_start: 0.8013 (tm-30) cc_final: 0.7282 (tm-30) REVERT: CX 6 GLU cc_start: 0.8171 (tm-30) cc_final: 0.7741 (tm-30) REVERT: CZ 2 GLU cc_start: 0.9213 (pm20) cc_final: 0.8978 (pm20) REVERT: C0 2 LYS cc_start: 0.9394 (ptmm) cc_final: 0.8920 (ptmm) REVERT: C0 5 LYS cc_start: 0.8955 (mmmm) cc_final: 0.8505 (mmtm) REVERT: C1 4 GLU cc_start: 0.8307 (tm-30) cc_final: 0.6922 (tm-30) REVERT: C2 6 LYS cc_start: 0.8223 (tptm) cc_final: 0.8018 (tptp) REVERT: C3 2 GLU cc_start: 0.8990 (pm20) cc_final: 0.8647 (pp20) REVERT: C3 3 TYR cc_start: 0.9323 (t80) cc_final: 0.8618 (t80) REVERT: C3 5 TYR cc_start: 0.7935 (m-80) cc_final: 0.7185 (m-80) REVERT: C3 6 GLU cc_start: 0.8053 (tm-30) cc_final: 0.7788 (tm-30) REVERT: C4 5 LYS cc_start: 0.8851 (mmmm) cc_final: 0.8222 (mptt) REVERT: C5 2 GLU cc_start: 0.8620 (pp20) cc_final: 0.8283 (pp20) REVERT: C6 2 LYS cc_start: 0.9333 (ptmm) cc_final: 0.9088 (ptmm) REVERT: C6 5 LYS cc_start: 0.8679 (mmmm) cc_final: 0.8381 (tppt) REVERT: C6 6 LYS cc_start: 0.8548 (tptm) cc_final: 0.8180 (tptt) REVERT: C7 2 GLU cc_start: 0.9055 (pm20) cc_final: 0.8600 (pm20) REVERT: C7 4 GLU cc_start: 0.8288 (tm-30) cc_final: 0.6765 (tm-30) REVERT: C9 2 GLU cc_start: 0.9008 (pm20) cc_final: 0.8625 (pm20) REVERT: C9 4 GLU cc_start: 0.8474 (tm-30) cc_final: 0.7859 (tm-30) REVERT: C9 5 TYR cc_start: 0.7825 (m-10) cc_final: 0.7223 (m-80) REVERT: C9 6 GLU cc_start: 0.8071 (tm-30) cc_final: 0.7515 (tm-30) REVERT: DA 2 LYS cc_start: 0.8757 (mtpp) cc_final: 0.8556 (ptpt) REVERT: DA 3 LYS cc_start: 0.8537 (ttmm) cc_final: 0.8319 (ttpp) REVERT: DB 3 TYR cc_start: 0.8624 (t80) cc_final: 0.7647 (t80) REVERT: DB 5 TYR cc_start: 0.8319 (m-10) cc_final: 0.7611 (m-10) REVERT: DB 6 GLU cc_start: 0.8522 (tm-30) cc_final: 0.8079 (tm-30) REVERT: DC 5 LYS cc_start: 0.8542 (mmmm) cc_final: 0.8323 (mmmt) REVERT: DD 2 GLU cc_start: 0.8985 (pm20) cc_final: 0.8177 (pp20) REVERT: DD 4 GLU cc_start: 0.8350 (tm-30) cc_final: 0.7860 (tm-30) REVERT: DD 5 TYR cc_start: 0.8085 (m-10) cc_final: 0.7773 (m-10) REVERT: DD 6 GLU cc_start: 0.8084 (tm-30) cc_final: 0.7714 (tm-30) REVERT: DF 2 GLU cc_start: 0.9027 (pm20) cc_final: 0.8534 (pm20) REVERT: DG 4 LYS cc_start: 0.9231 (ttmm) cc_final: 0.8608 (tppt) REVERT: DH 2 GLU cc_start: 0.9063 (pm20) cc_final: 0.8644 (pp20) REVERT: DH 3 TYR cc_start: 0.9032 (t80) cc_final: 0.8678 (t80) REVERT: DH 4 GLU cc_start: 0.8115 (tm-30) cc_final: 0.7594 (tm-30) REVERT: DI 2 LYS cc_start: 0.8820 (mtpp) cc_final: 0.8574 (mtmm) REVERT: DJ 2 GLU cc_start: 0.9091 (pm20) cc_final: 0.8783 (pm20) REVERT: DJ 6 GLU cc_start: 0.8160 (tm-30) cc_final: 0.7628 (tm-30) REVERT: DK 4 LYS cc_start: 0.9249 (tttm) cc_final: 0.8730 (tmmt) REVERT: DL 5 TYR cc_start: 0.7771 (m-10) cc_final: 0.7512 (m-80) REVERT: DM 2 LYS cc_start: 0.9165 (ptmm) cc_final: 0.8700 (ptmm) REVERT: DN 2 GLU cc_start: 0.9089 (pm20) cc_final: 0.8731 (pp20) REVERT: DN 4 GLU cc_start: 0.8125 (tm-30) cc_final: 0.7662 (tm-30) REVERT: DN 6 GLU cc_start: 0.8030 (tm-30) cc_final: 0.7808 (tm-30) REVERT: DO 5 LYS cc_start: 0.8204 (tppt) cc_final: 0.7927 (mmtp) REVERT: DP 4 GLU cc_start: 0.8174 (tm-30) cc_final: 0.7562 (tm-30) REVERT: DP 6 GLU cc_start: 0.8142 (tm-30) cc_final: 0.7646 (tm-30) REVERT: DQ 5 LYS cc_start: 0.8725 (OUTLIER) cc_final: 0.8299 (mtmt) REVERT: DR 2 GLU cc_start: 0.8600 (pp20) cc_final: 0.8238 (pp20) REVERT: DR 4 GLU cc_start: 0.7595 (tm-30) cc_final: 0.6818 (tm-30) REVERT: DR 6 GLU cc_start: 0.8264 (tm-30) cc_final: 0.7951 (tm-30) REVERT: DS 5 LYS cc_start: 0.8021 (mttp) cc_final: 0.7662 (mptt) REVERT: DT 2 GLU cc_start: 0.9112 (pm20) cc_final: 0.8726 (pm20) REVERT: DT 4 GLU cc_start: 0.8378 (tm-30) cc_final: 0.7894 (tm-30) REVERT: DU 3 LYS cc_start: 0.9069 (OUTLIER) cc_final: 0.8492 (ttmm) REVERT: DU 5 LYS cc_start: 0.7492 (mtmm) cc_final: 0.5864 (mppt) REVERT: DV 3 TYR cc_start: 0.8712 (t80) cc_final: 0.8371 (t80) REVERT: DW 2 LYS cc_start: 0.8647 (OUTLIER) cc_final: 0.8301 (ptpp) REVERT: DW 4 LYS cc_start: 0.8746 (mtpp) cc_final: 0.8541 (mtpp) REVERT: DW 6 LYS cc_start: 0.8034 (tptt) cc_final: 0.7757 (tptp) REVERT: DX 2 GLU cc_start: 0.9055 (pm20) cc_final: 0.8460 (pp20) REVERT: DX 4 GLU cc_start: 0.7978 (tm-30) cc_final: 0.7681 (tm-30) REVERT: DX 7 TYR cc_start: 0.8432 (t80) cc_final: 0.8165 (m-80) REVERT: DZ 2 GLU cc_start: 0.9103 (pm20) cc_final: 0.8354 (pm20) REVERT: DZ 3 TYR cc_start: 0.9215 (t80) cc_final: 0.8756 (t80) REVERT: DZ 4 GLU cc_start: 0.8231 (tm-30) cc_final: 0.7931 (tm-30) REVERT: D0 2 LYS cc_start: 0.9089 (OUTLIER) cc_final: 0.8559 (ptpp) REVERT: D0 6 LYS cc_start: 0.8235 (tptm) cc_final: 0.7993 (tptt) REVERT: D1 3 TYR cc_start: 0.9267 (t80) cc_final: 0.8781 (t80) REVERT: D1 4 GLU cc_start: 0.7878 (tm-30) cc_final: 0.7101 (tm-30) REVERT: D2 2 LYS cc_start: 0.9165 (tppt) cc_final: 0.8792 (tppt) REVERT: D2 4 LYS cc_start: 0.8949 (ttmm) cc_final: 0.8540 (tppt) REVERT: D3 2 GLU cc_start: 0.9030 (pm20) cc_final: 0.8741 (pp20) REVERT: D3 4 GLU cc_start: 0.8408 (tm-30) cc_final: 0.8175 (tm-30) REVERT: D4 2 LYS cc_start: 0.9078 (mtpp) cc_final: 0.8475 (ptpp) REVERT: D4 5 LYS cc_start: 0.7829 (mtmm) cc_final: 0.7609 (mmtm) REVERT: D5 2 GLU cc_start: 0.9121 (pm20) cc_final: 0.8349 (pp20) REVERT: D5 7 TYR cc_start: 0.8718 (OUTLIER) cc_final: 0.8518 (m-80) REVERT: D7 2 GLU cc_start: 0.9027 (pm20) cc_final: 0.8688 (pm20) REVERT: D7 3 TYR cc_start: 0.8965 (t80) cc_final: 0.8381 (t80) REVERT: D7 4 GLU cc_start: 0.8422 (tm-30) cc_final: 0.7883 (tm-30) REVERT: D8 5 LYS cc_start: 0.9021 (mtpp) cc_final: 0.8363 (mtmt) REVERT: D9 2 GLU cc_start: 0.9128 (pm20) cc_final: 0.8842 (pm20) REVERT: D9 3 TYR cc_start: 0.9408 (t80) cc_final: 0.8361 (t80) REVERT: D9 7 TYR cc_start: 0.7906 (m-80) cc_final: 0.7529 (m-10) REVERT: EA 2 LYS cc_start: 0.9343 (ptmm) cc_final: 0.8903 (ptmt) REVERT: EA 5 LYS cc_start: 0.8569 (mmmm) cc_final: 0.8318 (mmmm) REVERT: EB 2 GLU cc_start: 0.9140 (pm20) cc_final: 0.8869 (pm20) REVERT: EB 3 TYR cc_start: 0.9163 (t80) cc_final: 0.7588 (t80) REVERT: EB 7 TYR cc_start: 0.8183 (OUTLIER) cc_final: 0.7929 (m-80) REVERT: EC 5 LYS cc_start: 0.8883 (mmmm) cc_final: 0.8556 (tppt) REVERT: ED 4 GLU cc_start: 0.8521 (tm-30) cc_final: 0.7834 (tm-30) REVERT: ED 6 GLU cc_start: 0.8363 (tm-30) cc_final: 0.7863 (tm-30) REVERT: EE 2 LYS cc_start: 0.8916 (mtpp) cc_final: 0.8438 (ptpt) REVERT: EE 5 LYS cc_start: 0.8672 (mmtm) cc_final: 0.8320 (mmtt) REVERT: EF 2 GLU cc_start: 0.8586 (pp20) cc_final: 0.7750 (tm-30) REVERT: EF 5 TYR cc_start: 0.8097 (m-10) cc_final: 0.7596 (m-10) REVERT: EG 2 LYS cc_start: 0.8959 (mtpp) cc_final: 0.8484 (ptmm) REVERT: EH 2 GLU cc_start: 0.9184 (pm20) cc_final: 0.8563 (pp20) REVERT: EH 3 TYR cc_start: 0.9065 (t80) cc_final: 0.8794 (t80) REVERT: EI 2 LYS cc_start: 0.8964 (mtpp) cc_final: 0.8739 (mtmm) REVERT: EJ 2 GLU cc_start: 0.9134 (pm20) cc_final: 0.8641 (pp20) REVERT: EJ 3 TYR cc_start: 0.9112 (t80) cc_final: 0.8571 (t80) REVERT: EJ 4 GLU cc_start: 0.8169 (tm-30) cc_final: 0.7837 (tm-30) REVERT: EK 5 LYS cc_start: 0.9028 (OUTLIER) cc_final: 0.8585 (mttm) REVERT: EL 2 GLU cc_start: 0.9134 (pm20) cc_final: 0.8455 (pp20) REVERT: EL 6 GLU cc_start: 0.8139 (tm-30) cc_final: 0.7935 (tm-30) REVERT: EM 4 LYS cc_start: 0.9134 (ttmm) cc_final: 0.8910 (mtpp) REVERT: EN 2 GLU cc_start: 0.9019 (pm20) cc_final: 0.8677 (pm20) REVERT: EQ 4 LYS cc_start: 0.9114 (tttp) cc_final: 0.8845 (ptmm) REVERT: EQ 5 LYS cc_start: 0.8774 (OUTLIER) cc_final: 0.8448 (ptpp) REVERT: ER 4 GLU cc_start: 0.8154 (tm-30) cc_final: 0.7203 (tm-30) REVERT: ER 5 TYR cc_start: 0.7967 (m-10) cc_final: 0.7600 (m-80) REVERT: ES 5 LYS cc_start: 0.7536 (mppt) cc_final: 0.7109 (mppt) REVERT: ET 2 GLU cc_start: 0.9064 (pm20) cc_final: 0.8735 (pp20) REVERT: EU 4 LYS cc_start: 0.9315 (ttmm) cc_final: 0.8263 (tmmt) REVERT: EV 2 GLU cc_start: 0.9015 (pm20) cc_final: 0.8626 (pp20) REVERT: EV 4 GLU cc_start: 0.7983 (tm-30) cc_final: 0.7366 (tm-30) REVERT: EV 6 GLU cc_start: 0.8275 (tm-30) cc_final: 0.7968 (tm-30) REVERT: EW 5 LYS cc_start: 0.8361 (mmmm) cc_final: 0.8116 (tppt) REVERT: EX 2 GLU cc_start: 0.8957 (pm20) cc_final: 0.8344 (pp20) REVERT: EX 4 GLU cc_start: 0.8180 (tm-30) cc_final: 0.7888 (tm-30) REVERT: EX 6 GLU cc_start: 0.8164 (tm-30) cc_final: 0.7853 (tm-30) REVERT: EY 2 LYS cc_start: 0.9557 (ptmm) cc_final: 0.9213 (ptmm) REVERT: EY 5 LYS cc_start: 0.8808 (mmmm) cc_final: 0.8392 (mptt) REVERT: EZ 2 GLU cc_start: 0.8979 (pm20) cc_final: 0.8690 (pm20) REVERT: EZ 6 GLU cc_start: 0.8363 (tm-30) cc_final: 0.7833 (tm-30) REVERT: E0 2 LYS cc_start: 0.9239 (ptmm) cc_final: 0.8936 (ptmm) REVERT: E0 5 LYS cc_start: 0.8812 (mmmm) cc_final: 0.8555 (mmmm) REVERT: E0 6 LYS cc_start: 0.8059 (tptp) cc_final: 0.7690 (tptp) REVERT: E1 3 TYR cc_start: 0.9024 (t80) cc_final: 0.8252 (t80) REVERT: E1 4 GLU cc_start: 0.8081 (tm-30) cc_final: 0.7448 (tm-30) REVERT: E2 2 LYS cc_start: 0.8831 (mtpp) cc_final: 0.8346 (mtmm) REVERT: E2 6 LYS cc_start: 0.8131 (tptt) cc_final: 0.7857 (tptp) REVERT: E3 3 TYR cc_start: 0.8667 (t80) cc_final: 0.8352 (t80) REVERT: E4 2 LYS cc_start: 0.9167 (ptmm) cc_final: 0.8934 (ptpp) REVERT: E4 5 LYS cc_start: 0.8724 (mmmm) cc_final: 0.8488 (mmmm) REVERT: E4 6 LYS cc_start: 0.8227 (tptt) cc_final: 0.7915 (tptt) REVERT: E5 6 GLU cc_start: 0.8360 (tm-30) cc_final: 0.8058 (tm-30) outliers start: 62 outliers final: 4 residues processed: 1000 average time/residue: 0.2472 time to fit residues: 328.1079 Evaluate side-chains 941 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 921 time to evaluate : 0.659 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 7 LYS Chi-restraints excluded: chain E residue 5 LYS Chi-restraints excluded: chain h residue 5 TYR Chi-restraints excluded: chain s residue 4 LYS Chi-restraints excluded: chain s residue 5 LYS Chi-restraints excluded: chain AU residue 5 LYS Chi-restraints excluded: chain A1 residue 5 TYR Chi-restraints excluded: chain BK residue 5 LYS Chi-restraints excluded: chain BR residue 5 TYR Chi-restraints excluded: chain BW residue 4 LYS Chi-restraints excluded: chain B1 residue 7 TYR Chi-restraints excluded: chain CO residue 5 LYS Chi-restraints excluded: chain DQ residue 5 LYS Chi-restraints excluded: chain DU residue 3 LYS Chi-restraints excluded: chain DW residue 2 LYS Chi-restraints excluded: chain D0 residue 2 LYS Chi-restraints excluded: chain D5 residue 7 TYR Chi-restraints excluded: chain EB residue 7 TYR Chi-restraints excluded: chain EK residue 5 LYS Chi-restraints excluded: chain EQ residue 5 LYS Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: [0] chunk 0 optimal weight: 7.9990 overall best weight: 7.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3917 r_free = 0.3917 target = 0.051736 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3710 r_free = 0.3710 target = 0.047247 restraints weight = 98751.643| |-----------------------------------------------------------------------------| r_work (start): 0.3698 rms_B_bonded: 3.24 r_work: 0.3540 rms_B_bonded: 3.55 restraints_weight: 0.5000 r_work (final): 0.3540 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8800 moved from start: 0.9955 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.016 0.078 22320 Z= 0.741 Angle : 1.043 8.677 29520 Z= 0.492 Chirality : 0.054 0.148 1440 Planarity : 0.005 0.021 2280 Dihedral : 17.116 59.149 2640 Min Nonbonded Distance : 2.248 Molprobity Statistics. All-atom Clashscore : 21.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 17.60 % Favored : 82.40 % Rotamer: Outliers : 4.31 % Allowed : 29.93 % Favored : 65.76 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -5.12 (0.16), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -3.89 (0.12), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.052 0.005 TYRD7 5 Details of bonding type rmsd/Z covalent geometry : bond 0.01639 / 0.75 (22080) covalent geometry : angle 1.04316 / 0.49 (29520) Misc. bond : bond 0.00105 / 0.06 ( 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 973 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 62 poor density : 911 time to evaluate : 0.715 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: B 5 LYS cc_start: 0.8092 (OUTLIER) cc_final: 0.7284 (mtmm) REVERT: B 6 LYS cc_start: 0.9307 (tppp) cc_final: 0.8891 (mmmm) REVERT: C 5 TYR cc_start: 0.8251 (m-10) cc_final: 0.7726 (m-10) REVERT: C 6 GLU cc_start: 0.7902 (mm-30) cc_final: 0.7508 (mm-30) REVERT: E 5 LYS cc_start: 0.8875 (OUTLIER) cc_final: 0.7794 (mtmm) REVERT: E 6 LYS cc_start: 0.9165 (tptp) cc_final: 0.8900 (tptp) REVERT: H 2 GLU cc_start: 0.9244 (pm20) cc_final: 0.8913 (pm20) REVERT: H 6 GLU cc_start: 0.8084 (mm-30) cc_final: 0.7832 (mm-30) REVERT: I 7 LYS cc_start: 0.9376 (tppt) cc_final: 0.9144 (tppt) REVERT: J 2 GLU cc_start: 0.9244 (pm20) cc_final: 0.8879 (pm20) REVERT: J 5 TYR cc_start: 0.7879 (OUTLIER) cc_final: 0.7341 (t80) REVERT: J 7 TYR cc_start: 0.8970 (m-10) cc_final: 0.7503 (m-10) REVERT: L 2 GLU cc_start: 0.9296 (pm20) cc_final: 0.9044 (pm20) REVERT: L 3 TYR cc_start: 0.9226 (t80) cc_final: 0.8943 (t80) REVERT: L 5 TYR cc_start: 0.7926 (m-80) cc_final: 0.7430 (m-80) REVERT: L 6 GLU cc_start: 0.8025 (mm-30) cc_final: 0.7562 (mm-30) REVERT: N 2 GLU cc_start: 0.9199 (pm20) cc_final: 0.8833 (pp20) REVERT: N 6 GLU cc_start: 0.7868 (mm-30) cc_final: 0.7422 (mm-30) REVERT: R 2 GLU cc_start: 0.9151 (pm20) cc_final: 0.8671 (pm20) REVERT: R 6 GLU cc_start: 0.8495 (tm-30) cc_final: 0.7906 (tm-30) REVERT: S 7 LYS cc_start: 0.9317 (tppt) cc_final: 0.8930 (tppt) REVERT: T 2 GLU cc_start: 0.9274 (pm20) cc_final: 0.9055 (pm20) REVERT: T 6 GLU cc_start: 0.7901 (mm-30) cc_final: 0.7550 (mm-30) REVERT: U 7 LYS cc_start: 0.9353 (tppt) cc_final: 0.8967 (tppt) REVERT: V 2 GLU cc_start: 0.9293 (pm20) cc_final: 0.8878 (pp20) REVERT: V 3 TYR cc_start: 0.9161 (t80) cc_final: 0.8818 (t80) REVERT: V 6 GLU cc_start: 0.8159 (mm-30) cc_final: 0.7708 (mm-30) REVERT: V 7 TYR cc_start: 0.8825 (m-80) cc_final: 0.8502 (m-80) REVERT: W 5 LYS cc_start: 0.8748 (OUTLIER) cc_final: 0.7932 (mtmm) REVERT: X 2 GLU cc_start: 0.9253 (pm20) cc_final: 0.8959 (pm20) REVERT: X 5 TYR cc_start: 0.8080 (m-10) cc_final: 0.7730 (m-10) REVERT: X 6 GLU cc_start: 0.8129 (mm-30) cc_final: 0.7775 (mm-30) REVERT: Z 6 GLU cc_start: 0.8027 (mm-30) cc_final: 0.7597 (mm-30) REVERT: 0 7 LYS cc_start: 0.9301 (tppt) cc_final: 0.8983 (tppt) REVERT: 1 3 TYR cc_start: 0.9267 (t80) cc_final: 0.8828 (t80) REVERT: 1 6 GLU cc_start: 0.8219 (mm-30) cc_final: 0.7655 (mm-30) REVERT: 2 7 LYS cc_start: 0.9270 (tppt) cc_final: 0.8980 (tptp) REVERT: 3 2 GLU cc_start: 0.9285 (pm20) cc_final: 0.8755 (pp20) REVERT: 3 6 GLU cc_start: 0.8581 (tm-30) cc_final: 0.8065 (tm-30) REVERT: 5 2 GLU cc_start: 0.9253 (pm20) cc_final: 0.9003 (pm20) REVERT: 5 6 GLU cc_start: 0.8212 (mm-30) cc_final: 0.7915 (mm-30) REVERT: 6 7 LYS cc_start: 0.9133 (tppt) cc_final: 0.8806 (tppt) REVERT: 7 3 TYR cc_start: 0.9172 (t80) cc_final: 0.8825 (t80) REVERT: 7 6 GLU cc_start: 0.7897 (mm-30) cc_final: 0.7645 (mm-30) REVERT: 7 7 TYR cc_start: 0.8690 (m-80) cc_final: 0.8295 (m-80) REVERT: 9 4 GLU cc_start: 0.8565 (tm-30) cc_final: 0.7804 (tm-30) REVERT: 9 6 GLU cc_start: 0.8146 (mm-30) cc_final: 0.7735 (mm-30) REVERT: a 5 LYS cc_start: 0.8648 (OUTLIER) cc_final: 0.8275 (mtmm) REVERT: a 6 LYS cc_start: 0.9121 (tptp) cc_final: 0.8902 (tptp) REVERT: b 2 GLU cc_start: 0.9236 (pm20) cc_final: 0.8994 (pp20) REVERT: b 6 GLU cc_start: 0.8218 (mm-30) cc_final: 0.7968 (mm-30) REVERT: d 2 GLU cc_start: 0.9221 (pm20) cc_final: 0.8753 (pp20) REVERT: d 6 GLU cc_start: 0.8204 (mm-30) cc_final: 0.7742 (mm-30) REVERT: f 2 GLU cc_start: 0.9294 (pm20) cc_final: 0.9082 (pm20) REVERT: f 6 GLU cc_start: 0.7959 (mm-30) cc_final: 0.6909 (mm-30) REVERT: g 5 LYS cc_start: 0.8550 (OUTLIER) cc_final: 0.8012 (mtmm) REVERT: g 6 LYS cc_start: 0.9110 (mtpp) cc_final: 0.8806 (mtpp) REVERT: h 2 GLU cc_start: 0.9206 (pm20) cc_final: 0.8803 (pp20) REVERT: h 6 GLU cc_start: 0.8363 (mm-30) cc_final: 0.8129 (mm-30) REVERT: i 4 LYS cc_start: 0.9438 (tttp) cc_final: 0.9204 (tttp) REVERT: i 6 LYS cc_start: 0.9018 (tptp) cc_final: 0.8778 (tptp) REVERT: j 2 GLU cc_start: 0.9176 (pm20) cc_final: 0.8771 (pm20) REVERT: j 6 GLU cc_start: 0.8084 (mm-30) cc_final: 0.7554 (mm-30) REVERT: j 7 TYR cc_start: 0.8620 (m-80) cc_final: 0.8359 (m-80) REVERT: l 6 GLU cc_start: 0.8524 (mm-30) cc_final: 0.7906 (mm-30) REVERT: n 2 GLU cc_start: 0.9249 (pm20) cc_final: 0.8649 (pp20) REVERT: n 6 GLU cc_start: 0.8079 (mm-30) cc_final: 0.7706 (mm-30) REVERT: p 2 GLU cc_start: 0.9254 (pm20) cc_final: 0.8946 (pm20) REVERT: p 6 GLU cc_start: 0.8429 (tm-30) cc_final: 0.8170 (tm-30) REVERT: q 6 LYS cc_start: 0.9186 (tptm) cc_final: 0.8807 (tptp) REVERT: s 5 LYS cc_start: 0.8775 (OUTLIER) cc_final: 0.8273 (mmtm) REVERT: t 2 GLU cc_start: 0.9130 (pm20) cc_final: 0.8894 (pp20) REVERT: t 6 GLU cc_start: 0.8047 (mm-30) cc_final: 0.7588 (mm-30) REVERT: v 2 GLU cc_start: 0.9217 (pm20) cc_final: 0.8838 (pp20) REVERT: v 3 TYR cc_start: 0.9156 (t80) cc_final: 0.8834 (t80) REVERT: v 6 GLU cc_start: 0.8009 (mm-30) cc_final: 0.7411 (mm-30) REVERT: v 7 TYR cc_start: 0.8856 (m-80) cc_final: 0.8653 (m-80) REVERT: x 2 GLU cc_start: 0.9201 (pm20) cc_final: 0.8962 (pp20) REVERT: AB 2 GLU cc_start: 0.9155 (pm20) cc_final: 0.8799 (pp20) REVERT: AB 6 GLU cc_start: 0.7990 (mm-30) cc_final: 0.7752 (mm-30) REVERT: AD 2 GLU cc_start: 0.9285 (pm20) cc_final: 0.9033 (pm20) REVERT: AD 6 GLU cc_start: 0.8146 (mm-30) cc_final: 0.7733 (mm-30) REVERT: AF 5 TYR cc_start: 0.8342 (m-10) cc_final: 0.7689 (m-10) REVERT: AF 6 GLU cc_start: 0.8348 (mm-30) cc_final: 0.7885 (mm-30) REVERT: AH 2 GLU cc_start: 0.9210 (pm20) cc_final: 0.9000 (pp20) REVERT: AH 6 GLU cc_start: 0.8298 (mm-30) cc_final: 0.7835 (mm-30) REVERT: AJ 2 GLU cc_start: 0.9239 (pm20) cc_final: 0.8899 (pp20) REVERT: AJ 3 TYR cc_start: 0.9362 (t80) cc_final: 0.9005 (t80) REVERT: AJ 6 GLU cc_start: 0.8195 (mm-30) cc_final: 0.7767 (mm-30) REVERT: AK 5 LYS cc_start: 0.8625 (OUTLIER) cc_final: 0.8229 (mtmm) REVERT: AL 2 GLU cc_start: 0.9130 (pm20) cc_final: 0.8700 (pp20) REVERT: AL 6 GLU cc_start: 0.8205 (mm-30) cc_final: 0.7806 (mm-30) REVERT: AN 6 GLU cc_start: 0.7888 (mm-30) cc_final: 0.7139 (mm-30) REVERT: AP 2 GLU cc_start: 0.9161 (pm20) cc_final: 0.8872 (pp20) REVERT: AP 7 TYR cc_start: 0.8716 (m-80) cc_final: 0.8461 (m-80) REVERT: AQ 6 LYS cc_start: 0.9009 (tptp) cc_final: 0.8802 (tptp) REVERT: AT 2 GLU cc_start: 0.9263 (pm20) cc_final: 0.8789 (pp20) REVERT: AT 3 TYR cc_start: 0.9236 (t80) cc_final: 0.8381 (t80) REVERT: AT 5 TYR cc_start: 0.8304 (m-80) cc_final: 0.7350 (m-10) REVERT: AT 6 GLU cc_start: 0.8010 (mm-30) cc_final: 0.7733 (mm-30) REVERT: AU 5 LYS cc_start: 0.8714 (OUTLIER) cc_final: 0.8266 (mtmm) REVERT: AV 2 GLU cc_start: 0.9173 (pm20) cc_final: 0.8817 (pm20) REVERT: AV 5 TYR cc_start: 0.8030 (m-80) cc_final: 0.7352 (m-80) REVERT: AV 6 GLU cc_start: 0.7571 (mm-30) cc_final: 0.7028 (mm-30) REVERT: AX 2 GLU cc_start: 0.9275 (pm20) cc_final: 0.8903 (pp20) REVERT: AY 6 LYS cc_start: 0.9237 (tptp) cc_final: 0.8864 (tptp) REVERT: AZ 2 GLU cc_start: 0.9226 (pm20) cc_final: 0.8869 (pm20) REVERT: AZ 3 TYR cc_start: 0.8989 (t80) cc_final: 0.7634 (t80) REVERT: AZ 5 TYR cc_start: 0.8218 (m-10) cc_final: 0.7350 (m-10) REVERT: AZ 6 GLU cc_start: 0.8224 (mm-30) cc_final: 0.8002 (mm-30) REVERT: AZ 7 TYR cc_start: 0.8589 (m-80) cc_final: 0.8184 (m-80) REVERT: A1 5 TYR cc_start: 0.8234 (OUTLIER) cc_final: 0.7009 (t80) REVERT: A1 7 TYR cc_start: 0.8600 (m-80) cc_final: 0.7236 (m-80) REVERT: A4 7 LYS cc_start: 0.9295 (tppt) cc_final: 0.9066 (tppt) REVERT: A5 2 GLU cc_start: 0.9075 (pm20) cc_final: 0.8564 (pm20) REVERT: A5 6 GLU cc_start: 0.8018 (mm-30) cc_final: 0.7780 (mm-30) REVERT: A5 7 TYR cc_start: 0.8622 (m-80) cc_final: 0.8246 (m-80) REVERT: A7 2 GLU cc_start: 0.9153 (pm20) cc_final: 0.8867 (pm20) REVERT: A7 6 GLU cc_start: 0.8195 (mm-30) cc_final: 0.7662 (mm-30) REVERT: A9 6 GLU cc_start: 0.8152 (mm-30) cc_final: 0.7823 (mm-30) REVERT: BA 6 LYS cc_start: 0.8987 (tptp) cc_final: 0.8507 (tptp) REVERT: BB 6 GLU cc_start: 0.7834 (mm-30) cc_final: 0.7081 (mm-30) REVERT: BC 6 LYS cc_start: 0.9278 (tptp) cc_final: 0.9040 (tptp) REVERT: BD 2 GLU cc_start: 0.9207 (pm20) cc_final: 0.8871 (pp20) REVERT: BD 6 GLU cc_start: 0.8015 (mm-30) cc_final: 0.7434 (mm-30) REVERT: BF 2 GLU cc_start: 0.9264 (pm20) cc_final: 0.8917 (pm20) REVERT: BF 3 TYR cc_start: 0.8991 (t80) cc_final: 0.8187 (t80) REVERT: BF 6 GLU cc_start: 0.8240 (mm-30) cc_final: 0.7863 (mm-30) REVERT: BG 6 LYS cc_start: 0.9188 (tptp) cc_final: 0.8901 (tptp) REVERT: BH 2 GLU cc_start: 0.9195 (pm20) cc_final: 0.8778 (pm20) REVERT: BH 6 GLU cc_start: 0.7705 (mm-30) cc_final: 0.6855 (mm-30) REVERT: BJ 2 GLU cc_start: 0.9176 (pm20) cc_final: 0.8738 (pm20) REVERT: BJ 6 GLU cc_start: 0.8053 (mm-30) cc_final: 0.7731 (mm-30) REVERT: BL 2 GLU cc_start: 0.9137 (pm20) cc_final: 0.8786 (pm20) REVERT: BL 6 GLU cc_start: 0.8489 (mm-30) cc_final: 0.8098 (mm-30) REVERT: BN 2 GLU cc_start: 0.9117 (pm20) cc_final: 0.8807 (pm20) REVERT: BN 6 GLU cc_start: 0.8084 (mm-30) cc_final: 0.7556 (mm-30) REVERT: BP 2 GLU cc_start: 0.9161 (pm20) cc_final: 0.8716 (pm20) REVERT: BP 3 TYR cc_start: 0.9315 (t80) cc_final: 0.8744 (t80) REVERT: BP 5 TYR cc_start: 0.7933 (m-80) cc_final: 0.7417 (m-10) REVERT: BP 6 GLU cc_start: 0.8095 (mm-30) cc_final: 0.7503 (mm-30) REVERT: BQ 2 LYS cc_start: 0.9481 (ptmm) cc_final: 0.9240 (ptmm) REVERT: BR 2 GLU cc_start: 0.9263 (pm20) cc_final: 0.8934 (pm20) REVERT: BR 3 TYR cc_start: 0.9386 (t80) cc_final: 0.9083 (t80) REVERT: BR 5 TYR cc_start: 0.8282 (OUTLIER) cc_final: 0.8078 (m-80) REVERT: BR 6 GLU cc_start: 0.8891 (tm-30) cc_final: 0.8631 (tm-30) REVERT: BU 5 LYS cc_start: 0.8920 (mttm) cc_final: 0.8710 (pttm) REVERT: BW 7 LYS cc_start: 0.8757 (tptm) cc_final: 0.8228 (pttm) REVERT: BY 4 LYS cc_start: 0.9255 (tttm) cc_final: 0.8797 (ttpt) REVERT: BZ 7 TYR cc_start: 0.8609 (m-80) cc_final: 0.8190 (m-10) REVERT: B1 2 GLU cc_start: 0.9249 (pm20) cc_final: 0.8958 (pm20) REVERT: B1 7 TYR cc_start: 0.8670 (OUTLIER) cc_final: 0.7947 (m-80) REVERT: B2 5 LYS cc_start: 0.8569 (mtmm) cc_final: 0.8192 (mtmm) REVERT: B3 2 GLU cc_start: 0.9250 (pm20) cc_final: 0.9001 (pm20) REVERT: B3 6 GLU cc_start: 0.8082 (tm-30) cc_final: 0.7784 (tm-30) REVERT: B6 4 LYS cc_start: 0.9147 (tmtt) cc_final: 0.8712 (tmtt) REVERT: B7 2 GLU cc_start: 0.9281 (pm20) cc_final: 0.8738 (pp20) REVERT: B7 6 GLU cc_start: 0.8191 (tm-30) cc_final: 0.7945 (tm-30) REVERT: B8 5 LYS cc_start: 0.8813 (mtmm) cc_final: 0.8414 (mtmm) REVERT: CA 5 LYS cc_start: 0.8432 (mmmt) cc_final: 0.8100 (tppt) REVERT: CB 2 GLU cc_start: 0.9196 (pm20) cc_final: 0.8987 (pm20) REVERT: CB 6 GLU cc_start: 0.8249 (tp30) cc_final: 0.7954 (tp30) REVERT: CD 2 GLU cc_start: 0.9153 (pm20) cc_final: 0.8924 (pp20) REVERT: CD 6 GLU cc_start: 0.8029 (tm-30) cc_final: 0.7550 (tm-30) REVERT: CE 2 LYS cc_start: 0.9038 (mtpp) cc_final: 0.8546 (ptpp) REVERT: CE 5 LYS cc_start: 0.8747 (mmmm) cc_final: 0.8478 (mmmm) REVERT: CF 2 GLU cc_start: 0.9225 (pm20) cc_final: 0.8969 (pm20) REVERT: CF 3 TYR cc_start: 0.9050 (t80) cc_final: 0.8451 (t80) REVERT: CF 6 GLU cc_start: 0.8625 (tm-30) cc_final: 0.8400 (tm-30) REVERT: CF 7 TYR cc_start: 0.8640 (OUTLIER) cc_final: 0.8247 (m-80) REVERT: CG 4 LYS cc_start: 0.8884 (tptt) cc_final: 0.8660 (tmmt) REVERT: CH 2 GLU cc_start: 0.9229 (pm20) cc_final: 0.8826 (pm20) REVERT: CH 6 GLU cc_start: 0.8341 (tm-30) cc_final: 0.7878 (tm-30) REVERT: CH 7 TYR cc_start: 0.8682 (m-80) cc_final: 0.8395 (m-80) REVERT: CI 5 LYS cc_start: 0.8808 (mtmm) cc_final: 0.8543 (mmtp) REVERT: CJ 2 GLU cc_start: 0.9168 (pm20) cc_final: 0.8841 (pm20) REVERT: CJ 5 TYR cc_start: 0.8347 (m-10) cc_final: 0.8084 (m-10) REVERT: CJ 7 TYR cc_start: 0.8524 (m-80) cc_final: 0.8163 (m-80) REVERT: CK 2 LYS cc_start: 0.9079 (mtpp) cc_final: 0.8595 (mtmm) REVERT: CK 5 LYS cc_start: 0.8322 (OUTLIER) cc_final: 0.7845 (mmtm) REVERT: CL 2 GLU cc_start: 0.9201 (pm20) cc_final: 0.8796 (pp20) REVERT: CM 4 LYS cc_start: 0.9300 (mtpp) cc_final: 0.8104 (tmmt) REVERT: CN 2 GLU cc_start: 0.9213 (pm20) cc_final: 0.8750 (pp20) REVERT: CO 2 LYS cc_start: 0.9524 (ptmm) cc_final: 0.9208 (ptmm) REVERT: CP 2 GLU cc_start: 0.9242 (pm20) cc_final: 0.8882 (pm20) REVERT: CP 7 TYR cc_start: 0.8524 (m-80) cc_final: 0.8036 (m-80) REVERT: CR 2 GLU cc_start: 0.9248 (pm20) cc_final: 0.8865 (pm20) REVERT: CR 6 GLU cc_start: 0.8232 (tm-30) cc_final: 0.7749 (tm-30) REVERT: CS 2 LYS cc_start: 0.8883 (mtpp) cc_final: 0.8370 (mtmm) REVERT: CT 2 GLU cc_start: 0.9280 (pm20) cc_final: 0.9054 (pm20) REVERT: CT 4 GLU cc_start: 0.8718 (tm-30) cc_final: 0.8020 (tm-30) REVERT: CT 5 TYR cc_start: 0.8436 (OUTLIER) cc_final: 0.7909 (m-80) REVERT: CT 6 GLU cc_start: 0.8337 (tm-30) cc_final: 0.7986 (tm-30) REVERT: CU 2 LYS cc_start: 0.8775 (mtpp) cc_final: 0.8417 (mtmm) REVERT: CU 4 LYS cc_start: 0.9414 (tttm) cc_final: 0.8773 (tmmt) REVERT: CV 2 GLU cc_start: 0.8878 (pp20) cc_final: 0.8335 (pp20) REVERT: CW 4 LYS cc_start: 0.9404 (ttmm) cc_final: 0.8975 (tppt) REVERT: CX 2 GLU cc_start: 0.9246 (pm20) cc_final: 0.8924 (pm20) REVERT: CX 3 TYR cc_start: 0.9233 (t80) cc_final: 0.8918 (t80) REVERT: CX 6 GLU cc_start: 0.8257 (tm-30) cc_final: 0.7686 (tm-30) REVERT: CX 7 TYR cc_start: 0.8589 (m-80) cc_final: 0.8386 (m-80) REVERT: CZ 7 TYR cc_start: 0.8507 (m-80) cc_final: 0.8111 (m-80) REVERT: C1 2 GLU cc_start: 0.9179 (pm20) cc_final: 0.8532 (pp20) REVERT: C2 6 LYS cc_start: 0.8435 (tptm) cc_final: 0.8091 (tptp) REVERT: C3 2 GLU cc_start: 0.9189 (pm20) cc_final: 0.8867 (pm20) REVERT: C3 3 TYR cc_start: 0.9399 (t80) cc_final: 0.8637 (t80) REVERT: C3 5 TYR cc_start: 0.8335 (m-80) cc_final: 0.7958 (m-80) REVERT: C4 2 LYS cc_start: 0.8917 (mtpp) cc_final: 0.8378 (mtmm) REVERT: C5 2 GLU cc_start: 0.8813 (pp20) cc_final: 0.8568 (pp20) REVERT: C5 7 TYR cc_start: 0.8636 (m-80) cc_final: 0.8316 (m-80) REVERT: C6 5 LYS cc_start: 0.9084 (mmmm) cc_final: 0.8830 (tppt) REVERT: C6 6 LYS cc_start: 0.8619 (tptm) cc_final: 0.8258 (tptt) REVERT: C7 2 GLU cc_start: 0.9194 (pm20) cc_final: 0.8818 (pp20) REVERT: C7 3 TYR cc_start: 0.9233 (t80) cc_final: 0.9009 (t80) REVERT: C7 7 TYR cc_start: 0.8588 (m-80) cc_final: 0.8295 (m-80) REVERT: C9 2 GLU cc_start: 0.9194 (pm20) cc_final: 0.8894 (pm20) REVERT: DA 4 LYS cc_start: 0.9350 (ttmm) cc_final: 0.8964 (tppt) REVERT: DB 2 GLU cc_start: 0.8837 (pp20) cc_final: 0.8585 (pp20) REVERT: DB 5 TYR cc_start: 0.8367 (m-10) cc_final: 0.8082 (m-10) REVERT: DB 6 GLU cc_start: 0.8761 (tm-30) cc_final: 0.8180 (tm-30) REVERT: DD 2 GLU cc_start: 0.9190 (pm20) cc_final: 0.8856 (pm20) REVERT: DE 5 LYS cc_start: 0.8935 (mmmm) cc_final: 0.8633 (tppt) REVERT: DF 6 GLU cc_start: 0.8415 (tm-30) cc_final: 0.8158 (tm-30) REVERT: DH 2 GLU cc_start: 0.9216 (pm20) cc_final: 0.8774 (pm20) REVERT: DH 3 TYR cc_start: 0.9013 (t80) cc_final: 0.8409 (t80) REVERT: DH 7 TYR cc_start: 0.8549 (m-80) cc_final: 0.8100 (m-80) REVERT: DJ 3 TYR cc_start: 0.9237 (t80) cc_final: 0.8988 (t80) REVERT: DJ 7 TYR cc_start: 0.8674 (m-80) cc_final: 0.8254 (m-80) REVERT: DL 2 GLU cc_start: 0.9182 (pm20) cc_final: 0.8842 (pp20) REVERT: DM 4 LYS cc_start: 0.9254 (mtpp) cc_final: 0.8128 (tmmt) REVERT: DN 6 GLU cc_start: 0.8108 (tm-30) cc_final: 0.7775 (tm-30) REVERT: DO 5 LYS cc_start: 0.8453 (tppt) cc_final: 0.7926 (mptt) REVERT: DP 7 TYR cc_start: 0.8614 (m-80) cc_final: 0.8284 (m-80) REVERT: DQ 2 LYS cc_start: 0.8990 (ptpp) cc_final: 0.7852 (ptpp) REVERT: DQ 4 LYS cc_start: 0.9249 (mtpp) cc_final: 0.8131 (tmmt) REVERT: DR 2 GLU cc_start: 0.8741 (pp20) cc_final: 0.8347 (pp20) REVERT: DR 6 GLU cc_start: 0.8592 (tm-30) cc_final: 0.7915 (tm-30) REVERT: DS 5 LYS cc_start: 0.8345 (mttp) cc_final: 0.8002 (mppt) REVERT: DT 2 GLU cc_start: 0.9165 (pm20) cc_final: 0.8860 (pm20) REVERT: DU 3 LYS cc_start: 0.9049 (OUTLIER) cc_final: 0.8711 (mtpp) REVERT: DU 4 LYS cc_start: 0.9283 (mtpp) cc_final: 0.8727 (mtpp) REVERT: DW 6 LYS cc_start: 0.8053 (tptt) cc_final: 0.7849 (tptp) REVERT: DX 2 GLU cc_start: 0.9161 (pm20) cc_final: 0.8867 (pp20) REVERT: DY 5 LYS cc_start: 0.8265 (mmtt) cc_final: 0.8019 (mmtt) REVERT: DZ 2 GLU cc_start: 0.9234 (pm20) cc_final: 0.8846 (pp20) REVERT: DZ 3 TYR cc_start: 0.9288 (t80) cc_final: 0.9059 (t80) REVERT: DZ 5 TYR cc_start: 0.7729 (m-10) cc_final: 0.6847 (m-10) REVERT: DZ 6 GLU cc_start: 0.8336 (tm-30) cc_final: 0.8070 (tm-30) REVERT: DZ 7 TYR cc_start: 0.8653 (m-80) cc_final: 0.8089 (m-80) REVERT: D0 2 LYS cc_start: 0.9082 (OUTLIER) cc_final: 0.8268 (ptpt) REVERT: D0 4 LYS cc_start: 0.9326 (mtpp) cc_final: 0.8335 (tmmt) REVERT: D1 6 GLU cc_start: 0.8532 (tm-30) cc_final: 0.8163 (tm-30) REVERT: D1 7 TYR cc_start: 0.8678 (m-80) cc_final: 0.8410 (m-80) REVERT: D2 2 LYS cc_start: 0.9368 (tppt) cc_final: 0.9164 (tptp) REVERT: D3 2 GLU cc_start: 0.9136 (pm20) cc_final: 0.8859 (pm20) REVERT: D3 4 GLU cc_start: 0.8584 (tm-30) cc_final: 0.7978 (tm-30) REVERT: D3 5 TYR cc_start: 0.8197 (m-80) cc_final: 0.7163 (m-80) REVERT: D4 2 LYS cc_start: 0.8978 (mtpp) cc_final: 0.8075 (ptpp) REVERT: D4 5 LYS cc_start: 0.7966 (mtmm) cc_final: 0.7305 (mppt) REVERT: D5 2 GLU cc_start: 0.9217 (pm20) cc_final: 0.8867 (pp20) REVERT: D5 7 TYR cc_start: 0.8652 (OUTLIER) cc_final: 0.8403 (m-80) REVERT: D7 2 GLU cc_start: 0.9071 (pm20) cc_final: 0.8659 (pm20) REVERT: D7 6 GLU cc_start: 0.8388 (tm-30) cc_final: 0.7776 (tm-30) REVERT: D7 7 TYR cc_start: 0.8598 (m-80) cc_final: 0.8206 (m-80) REVERT: D9 5 TYR cc_start: 0.8086 (OUTLIER) cc_final: 0.6751 (t80) REVERT: D9 7 TYR cc_start: 0.8408 (m-80) cc_final: 0.7113 (m-80) REVERT: EA 5 LYS cc_start: 0.8774 (mmmm) cc_final: 0.8368 (ttmm) REVERT: EA 6 LYS cc_start: 0.8162 (tptp) cc_final: 0.7953 (tptp) REVERT: EB 3 TYR cc_start: 0.9101 (t80) cc_final: 0.8129 (t80) REVERT: EB 7 TYR cc_start: 0.8499 (OUTLIER) cc_final: 0.7843 (m-80) REVERT: ED 2 GLU cc_start: 0.9024 (pp20) cc_final: 0.8373 (pp20) REVERT: ED 4 GLU cc_start: 0.8626 (tm-30) cc_final: 0.7757 (tm-30) REVERT: ED 6 GLU cc_start: 0.8394 (tm-30) cc_final: 0.8174 (tm-30) REVERT: EF 2 GLU cc_start: 0.8778 (pp20) cc_final: 0.8461 (pp20) REVERT: EF 5 TYR cc_start: 0.8225 (m-10) cc_final: 0.7383 (m-10) REVERT: EF 6 GLU cc_start: 0.8699 (tm-30) cc_final: 0.8244 (tm-30) REVERT: EG 2 LYS cc_start: 0.9009 (mtpp) cc_final: 0.7784 (ptpp) REVERT: EH 3 TYR cc_start: 0.8972 (t80) cc_final: 0.8609 (t80) REVERT: EJ 2 GLU cc_start: 0.9187 (pm20) cc_final: 0.8908 (pm20) REVERT: EK 2 LYS cc_start: 0.8578 (ptpp) cc_final: 0.7752 (ptpt) REVERT: EL 6 GLU cc_start: 0.8383 (tm-30) cc_final: 0.7976 (tm-30) REVERT: EN 2 GLU cc_start: 0.9108 (pm20) cc_final: 0.8860 (pp20) REVERT: EN 4 GLU cc_start: 0.8544 (tm-30) cc_final: 0.8022 (tm-30) REVERT: EO 4 LYS cc_start: 0.9510 (mtpp) cc_final: 0.9033 (mppt) REVERT: EP 2 GLU cc_start: 0.9189 (pm20) cc_final: 0.8874 (pm20) REVERT: EQ 5 LYS cc_start: 0.8859 (OUTLIER) cc_final: 0.8181 (ptpp) REVERT: ER 2 GLU cc_start: 0.8750 (pp20) cc_final: 0.8529 (pp20) REVERT: ER 6 GLU cc_start: 0.8626 (tm-30) cc_final: 0.8231 (tm-30) REVERT: ES 4 LYS cc_start: 0.9261 (mmmm) cc_final: 0.8919 (mmmm) REVERT: ET 2 GLU cc_start: 0.9165 (pm20) cc_final: 0.8852 (pp20) REVERT: EU 2 LYS cc_start: 0.9324 (ptmm) cc_final: 0.9091 (ptmm) REVERT: EV 2 GLU cc_start: 0.9139 (pm20) cc_final: 0.8847 (pm20) REVERT: EV 5 TYR cc_start: 0.8406 (m-10) cc_final: 0.8028 (m-10) REVERT: EV 6 GLU cc_start: 0.8392 (tm-30) cc_final: 0.7991 (tm-30) REVERT: EV 7 TYR cc_start: 0.8734 (m-80) cc_final: 0.8512 (m-10) REVERT: EW 5 LYS cc_start: 0.8911 (mmmm) cc_final: 0.8531 (tppt) REVERT: EX 2 GLU cc_start: 0.9096 (pm20) cc_final: 0.8694 (pm20) REVERT: EX 6 GLU cc_start: 0.7991 (tm-30) cc_final: 0.7705 (tm-30) REVERT: EY 4 LYS cc_start: 0.9431 (ttmm) cc_final: 0.8893 (tmmt) REVERT: EY 5 LYS cc_start: 0.9088 (mmmm) cc_final: 0.8800 (tppt) REVERT: EZ 2 GLU cc_start: 0.9057 (pm20) cc_final: 0.8827 (pm20) REVERT: E0 2 LYS cc_start: 0.9393 (ptmm) cc_final: 0.8976 (ptmm) REVERT: E1 3 TYR cc_start: 0.8865 (t80) cc_final: 0.7938 (t80) REVERT: E3 3 TYR cc_start: 0.8945 (t80) cc_final: 0.8585 (t80) REVERT: E4 4 LYS cc_start: 0.9347 (mtpp) cc_final: 0.9063 (tppt) REVERT: E5 6 GLU cc_start: 0.8721 (tm-30) cc_final: 0.7945 (tm-30) outliers start: 62 outliers final: 18 residues processed: 925 average time/residue: 0.2490 time to fit residues: 305.9979 Evaluate side-chains 922 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 39 poor density : 883 time to evaluate : 0.673 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 5 LYS Chi-restraints excluded: chain E residue 5 LYS Chi-restraints excluded: chain J residue 5 TYR Chi-restraints excluded: chain W residue 5 LYS Chi-restraints excluded: chain 4 residue 4 LYS Chi-restraints excluded: chain a residue 5 LYS Chi-restraints excluded: chain g residue 5 LYS Chi-restraints excluded: chain h residue 7 TYR Chi-restraints excluded: chain p residue 5 TYR Chi-restraints excluded: chain s residue 5 LYS Chi-restraints excluded: chain s residue 6 LYS Chi-restraints excluded: chain AK residue 5 LYS Chi-restraints excluded: chain AR residue 7 TYR Chi-restraints excluded: chain AU residue 5 LYS Chi-restraints excluded: chain A1 residue 5 TYR Chi-restraints excluded: chain BK residue 5 LYS Chi-restraints excluded: chain BR residue 5 TYR Chi-restraints excluded: chain BW residue 4 LYS Chi-restraints excluded: chain B1 residue 7 TYR Chi-restraints excluded: chain B4 residue 5 LYS Chi-restraints excluded: chain B6 residue 2 LYS Chi-restraints excluded: chain CF residue 7 TYR Chi-restraints excluded: chain CK residue 5 LYS Chi-restraints excluded: chain CO residue 5 LYS Chi-restraints excluded: chain CT residue 5 TYR Chi-restraints excluded: chain CW residue 2 LYS Chi-restraints excluded: chain C1 residue 7 TYR Chi-restraints excluded: chain DE residue 2 LYS Chi-restraints excluded: chain DU residue 3 LYS Chi-restraints excluded: chain DW residue 2 LYS Chi-restraints excluded: chain D0 residue 2 LYS Chi-restraints excluded: chain D5 residue 7 TYR Chi-restraints excluded: chain D9 residue 5 TYR Chi-restraints excluded: chain EB residue 7 TYR Chi-restraints excluded: chain ED residue 5 TYR Chi-restraints excluded: chain EQ residue 5 LYS Chi-restraints excluded: chain E5 residue 5 TYR Chi-restraints excluded: chain E6 residue 5 LYS Chi-restraints excluded: chain E7 residue 6 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: [0] chunk 0 optimal weight: 0.7980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4091 r_free = 0.4091 target = 0.052852 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3892 r_free = 0.3892 target = 0.047719 restraints weight = 90965.799| |-----------------------------------------------------------------------------| r_work (start): 0.3876 rms_B_bonded: 3.65 r_work: 0.3679 rms_B_bonded: 3.94 restraints_weight: 0.5000 r_work (final): 0.3679 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8732 moved from start: 0.9810 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 22320 Z= 0.140 Angle : 0.687 8.703 29520 Z= 0.339 Chirality : 0.038 0.129 1440 Planarity : 0.003 0.019 2280 Dihedral : 12.067 48.965 2640 Min Nonbonded Distance : 2.310 Molprobity Statistics. All-atom Clashscore : 11.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.10 % Favored : 94.90 % Rotamer: Outliers : 3.19 % Allowed : 34.93 % Favored : 61.88 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -5.31 (0.15), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.04 (0.11), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.027 0.002 TYRCZ 3 Details of bonding type rmsd/Z covalent geometry : bond 0.00355 / 0.14 (22080) covalent geometry : angle 0.68712 / 0.34 (29520) Misc. bond : bond 0.00068 / 0.04 ( 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 990 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 944 time to evaluate : 0.765 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: B 5 LYS cc_start: 0.7751 (OUTLIER) cc_final: 0.7520 (mtmm) REVERT: B 7 LYS cc_start: 0.8093 (mtmm) cc_final: 0.7812 (pttp) REVERT: C 5 TYR cc_start: 0.8456 (m-10) cc_final: 0.8138 (m-10) REVERT: C 6 GLU cc_start: 0.7841 (mm-30) cc_final: 0.7446 (mm-30) REVERT: D 4 GLU cc_start: 0.8206 (tm-30) cc_final: 0.7630 (pm20) REVERT: E 5 LYS cc_start: 0.8787 (OUTLIER) cc_final: 0.8498 (mmtm) REVERT: F 2 GLU cc_start: 0.8887 (pp20) cc_final: 0.8486 (pp20) REVERT: G 7 LYS cc_start: 0.8513 (pptt) cc_final: 0.8031 (pptt) REVERT: H 2 GLU cc_start: 0.9112 (pm20) cc_final: 0.8680 (pm20) REVERT: H 6 GLU cc_start: 0.8087 (mm-30) cc_final: 0.7630 (mm-30) REVERT: J 2 GLU cc_start: 0.9201 (pm20) cc_final: 0.8869 (pm20) REVERT: J 3 TYR cc_start: 0.9308 (t80) cc_final: 0.8966 (t80) REVERT: J 6 GLU cc_start: 0.8462 (tm-30) cc_final: 0.7945 (tm-30) REVERT: L 2 GLU cc_start: 0.9231 (pm20) cc_final: 0.8961 (pm20) REVERT: L 3 TYR cc_start: 0.9088 (t80) cc_final: 0.8746 (t80) REVERT: L 6 GLU cc_start: 0.8019 (mm-30) cc_final: 0.7699 (mm-30) REVERT: N 3 TYR cc_start: 0.9158 (t80) cc_final: 0.8836 (t80) REVERT: N 6 GLU cc_start: 0.8044 (mm-30) cc_final: 0.7145 (mm-30) REVERT: P 2 GLU cc_start: 0.8972 (pm20) cc_final: 0.8522 (pp20) REVERT: P 3 TYR cc_start: 0.9078 (t80) cc_final: 0.8816 (t80) REVERT: Q 6 LYS cc_start: 0.8680 (tptp) cc_final: 0.8438 (tptp) REVERT: R 2 GLU cc_start: 0.8960 (pm20) cc_final: 0.8527 (pp20) REVERT: R 5 TYR cc_start: 0.7962 (m-80) cc_final: 0.7420 (m-80) REVERT: R 6 GLU cc_start: 0.8336 (tm-30) cc_final: 0.7819 (tm-30) REVERT: T 2 GLU cc_start: 0.9160 (pm20) cc_final: 0.8570 (pp20) REVERT: T 4 GLU cc_start: 0.8261 (tm-30) cc_final: 0.7525 (tm-30) REVERT: T 6 GLU cc_start: 0.8021 (mm-30) cc_final: 0.7701 (mm-30) REVERT: V 2 GLU cc_start: 0.9146 (pm20) cc_final: 0.8905 (pm20) REVERT: V 4 GLU cc_start: 0.7760 (tm-30) cc_final: 0.7382 (tm-30) REVERT: V 6 GLU cc_start: 0.8583 (mm-30) cc_final: 0.8092 (mm-30) REVERT: W 5 LYS cc_start: 0.8606 (OUTLIER) cc_final: 0.7800 (mtmm) REVERT: X 2 GLU cc_start: 0.9225 (pm20) cc_final: 0.8734 (pp20) REVERT: X 6 GLU cc_start: 0.8229 (mm-30) cc_final: 0.7704 (mm-30) REVERT: Z 5 TYR cc_start: 0.7361 (m-10) cc_final: 0.6680 (m-10) REVERT: Z 6 GLU cc_start: 0.8056 (mm-30) cc_final: 0.7490 (mm-30) REVERT: 1 3 TYR cc_start: 0.9206 (t80) cc_final: 0.8592 (t80) REVERT: 1 6 GLU cc_start: 0.8397 (mm-30) cc_final: 0.7336 (mm-30) REVERT: 3 2 GLU cc_start: 0.9022 (pm20) cc_final: 0.8711 (pm20) REVERT: 3 5 TYR cc_start: 0.7956 (m-10) cc_final: 0.7700 (m-10) REVERT: 4 2 LYS cc_start: 0.9413 (pttp) cc_final: 0.9144 (pttp) REVERT: 4 4 LYS cc_start: 0.9576 (OUTLIER) cc_final: 0.9368 (mtpp) REVERT: 5 2 GLU cc_start: 0.9247 (pm20) cc_final: 0.8958 (pm20) REVERT: 5 4 GLU cc_start: 0.8583 (tm-30) cc_final: 0.7777 (tm-30) REVERT: 5 6 GLU cc_start: 0.8428 (mm-30) cc_final: 0.7743 (mm-30) REVERT: 7 2 GLU cc_start: 0.9342 (pm20) cc_final: 0.9023 (pm20) REVERT: 7 3 TYR cc_start: 0.9227 (t80) cc_final: 0.8601 (t80) REVERT: 7 6 GLU cc_start: 0.8028 (mm-30) cc_final: 0.7120 (mm-30) REVERT: 9 4 GLU cc_start: 0.8553 (tm-30) cc_final: 0.7502 (tm-30) REVERT: 9 5 TYR cc_start: 0.8335 (m-80) cc_final: 0.7733 (m-80) REVERT: 9 6 GLU cc_start: 0.8040 (mm-30) cc_final: 0.7535 (mm-30) REVERT: a 5 LYS cc_start: 0.8407 (OUTLIER) cc_final: 0.8176 (mtmm) REVERT: a 6 LYS cc_start: 0.8785 (tptp) cc_final: 0.8479 (tptp) REVERT: b 2 GLU cc_start: 0.9149 (pm20) cc_final: 0.8786 (pp20) REVERT: c 7 LYS cc_start: 0.9210 (tppt) cc_final: 0.8986 (tppt) REVERT: d 3 TYR cc_start: 0.8820 (t80) cc_final: 0.8465 (t80) REVERT: d 4 GLU cc_start: 0.8536 (tm-30) cc_final: 0.7177 (tm-30) REVERT: d 6 GLU cc_start: 0.8519 (mm-30) cc_final: 0.7970 (mm-30) REVERT: f 2 GLU cc_start: 0.9258 (pm20) cc_final: 0.8946 (pp20) REVERT: f 4 GLU cc_start: 0.8356 (tm-30) cc_final: 0.7752 (tm-30) REVERT: f 6 GLU cc_start: 0.8325 (mm-30) cc_final: 0.7485 (mm-30) REVERT: g 6 LYS cc_start: 0.8862 (mtpp) cc_final: 0.8268 (mmmm) REVERT: g 7 LYS cc_start: 0.8626 (mmtm) cc_final: 0.8279 (mmtm) REVERT: h 2 GLU cc_start: 0.9197 (pm20) cc_final: 0.8781 (pm20) REVERT: h 4 GLU cc_start: 0.7750 (tm-30) cc_final: 0.6325 (tm-30) REVERT: h 6 GLU cc_start: 0.8545 (mm-30) cc_final: 0.7881 (mm-30) REVERT: j 4 GLU cc_start: 0.8117 (tm-30) cc_final: 0.6469 (tm-30) REVERT: j 6 GLU cc_start: 0.8065 (mm-30) cc_final: 0.7332 (mm-30) REVERT: l 2 GLU cc_start: 0.8578 (pp20) cc_final: 0.8170 (pp20) REVERT: l 6 GLU cc_start: 0.8463 (mm-30) cc_final: 0.8048 (mm-30) REVERT: n 2 GLU cc_start: 0.9230 (pm20) cc_final: 0.8764 (pm20) REVERT: n 4 GLU cc_start: 0.8434 (tm-30) cc_final: 0.7433 (tm-30) REVERT: n 6 GLU cc_start: 0.8311 (mm-30) cc_final: 0.7405 (mm-30) REVERT: o 7 LYS cc_start: 0.9087 (tppt) cc_final: 0.8776 (tppt) REVERT: q 6 LYS cc_start: 0.9068 (tptm) cc_final: 0.8764 (tptp) REVERT: q 7 LYS cc_start: 0.9288 (tppt) cc_final: 0.9003 (tppt) REVERT: r 6 GLU cc_start: 0.8121 (mm-30) cc_final: 0.7816 (mm-30) REVERT: s 5 LYS cc_start: 0.8468 (OUTLIER) cc_final: 0.8098 (mmtm) REVERT: s 6 LYS cc_start: 0.9050 (mmmt) cc_final: 0.8843 (mmmm) REVERT: s 7 LYS cc_start: 0.9312 (tppt) cc_final: 0.9091 (tppt) REVERT: t 2 GLU cc_start: 0.9092 (pm20) cc_final: 0.8878 (pp20) REVERT: t 3 TYR cc_start: 0.9299 (t80) cc_final: 0.8933 (t80) REVERT: t 4 GLU cc_start: 0.8082 (tm-30) cc_final: 0.7371 (tm-30) REVERT: t 6 GLU cc_start: 0.8085 (mm-30) cc_final: 0.7595 (mm-30) REVERT: u 7 LYS cc_start: 0.9268 (mmmt) cc_final: 0.8942 (mmmt) REVERT: v 2 GLU cc_start: 0.9143 (pm20) cc_final: 0.8709 (pp20) REVERT: v 4 GLU cc_start: 0.8425 (tm-30) cc_final: 0.8071 (tm-30) REVERT: v 6 GLU cc_start: 0.8411 (mm-30) cc_final: 0.7827 (mm-30) REVERT: w 7 LYS cc_start: 0.9304 (mmmt) cc_final: 0.8737 (mmmt) REVERT: x 2 GLU cc_start: 0.9066 (pm20) cc_final: 0.8714 (pp20) REVERT: x 4 GLU cc_start: 0.7908 (tm-30) cc_final: 0.7271 (tm-30) REVERT: x 6 GLU cc_start: 0.7613 (mm-30) cc_final: 0.7168 (mm-30) REVERT: z 2 GLU cc_start: 0.9090 (pm20) cc_final: 0.8799 (pm20) REVERT: z 3 TYR cc_start: 0.9335 (t80) cc_final: 0.9076 (t80) REVERT: z 4 GLU cc_start: 0.8513 (tm-30) cc_final: 0.7460 (tm-30) REVERT: AB 2 GLU cc_start: 0.9161 (pm20) cc_final: 0.8668 (pp20) REVERT: AB 6 GLU cc_start: 0.8008 (mm-30) cc_final: 0.7460 (mm-30) REVERT: AD 2 GLU cc_start: 0.9215 (pm20) cc_final: 0.8956 (pm20) REVERT: AD 6 GLU cc_start: 0.8278 (mm-30) cc_final: 0.7863 (mm-30) REVERT: AF 4 GLU cc_start: 0.9323 (tt0) cc_final: 0.8935 (tt0) REVERT: AF 5 TYR cc_start: 0.8455 (m-10) cc_final: 0.8066 (m-10) REVERT: AF 6 GLU cc_start: 0.8372 (mm-30) cc_final: 0.7897 (mm-30) REVERT: AG 7 LYS cc_start: 0.9310 (tppt) cc_final: 0.8802 (tppt) REVERT: AH 2 GLU cc_start: 0.9225 (pm20) cc_final: 0.8943 (pp20) REVERT: AH 6 GLU cc_start: 0.8388 (mm-30) cc_final: 0.7600 (mm-30) REVERT: AI 5 LYS cc_start: 0.8495 (OUTLIER) cc_final: 0.8041 (mmtt) REVERT: AJ 2 GLU cc_start: 0.9151 (pm20) cc_final: 0.8585 (pp20) REVERT: AJ 3 TYR cc_start: 0.9346 (t80) cc_final: 0.8931 (t80) REVERT: AJ 6 GLU cc_start: 0.8197 (mm-30) cc_final: 0.7807 (mm-30) REVERT: AK 2 LYS cc_start: 0.9303 (pttp) cc_final: 0.9093 (pttp) REVERT: AK 5 LYS cc_start: 0.8111 (OUTLIER) cc_final: 0.7690 (mmtm) REVERT: AL 2 GLU cc_start: 0.8940 (pm20) cc_final: 0.8642 (pm20) REVERT: AL 4 GLU cc_start: 0.8419 (tm-30) cc_final: 0.7282 (tm-30) REVERT: AL 6 GLU cc_start: 0.8274 (mm-30) cc_final: 0.7659 (mm-30) REVERT: AM 5 LYS cc_start: 0.8522 (mtmm) cc_final: 0.8310 (mtmm) REVERT: AN 3 TYR cc_start: 0.9042 (t80) cc_final: 0.8794 (t80) REVERT: AN 6 GLU cc_start: 0.8077 (mm-30) cc_final: 0.7310 (mm-30) REVERT: AO 7 LYS cc_start: 0.9350 (tppt) cc_final: 0.9061 (mmtm) REVERT: AP 2 GLU cc_start: 0.9114 (pm20) cc_final: 0.8676 (pp20) REVERT: AP 3 TYR cc_start: 0.9325 (t80) cc_final: 0.8970 (t80) REVERT: AP 6 GLU cc_start: 0.7707 (mm-30) cc_final: 0.7047 (mm-30) REVERT: AQ 6 LYS cc_start: 0.8791 (tptp) cc_final: 0.8474 (tptp) REVERT: AR 2 GLU cc_start: 0.9163 (pm20) cc_final: 0.8828 (pm20) REVERT: AR 5 TYR cc_start: 0.8138 (m-80) cc_final: 0.7935 (m-80) REVERT: AS 6 LYS cc_start: 0.8945 (mtpp) cc_final: 0.8734 (mtpp) REVERT: AT 2 GLU cc_start: 0.9158 (pm20) cc_final: 0.8760 (pp20) REVERT: AT 3 TYR cc_start: 0.9066 (t80) cc_final: 0.8437 (t80) REVERT: AT 5 TYR cc_start: 0.8226 (m-80) cc_final: 0.7171 (m-80) REVERT: AT 6 GLU cc_start: 0.8258 (mm-30) cc_final: 0.7295 (mm-30) REVERT: AU 5 LYS cc_start: 0.8865 (OUTLIER) cc_final: 0.8402 (mtmm) REVERT: AV 2 GLU cc_start: 0.9086 (pm20) cc_final: 0.8568 (pm20) REVERT: AV 3 TYR cc_start: 0.9178 (t80) cc_final: 0.8509 (t80) REVERT: AV 4 GLU cc_start: 0.8724 (tm-30) cc_final: 0.7634 (tm-30) REVERT: AV 6 GLU cc_start: 0.7667 (mm-30) cc_final: 0.6930 (mm-30) REVERT: AW 6 LYS cc_start: 0.8867 (tptp) cc_final: 0.8664 (tptp) REVERT: AX 2 GLU cc_start: 0.9181 (pm20) cc_final: 0.8838 (pm20) REVERT: AX 3 TYR cc_start: 0.9456 (t80) cc_final: 0.9242 (t80) REVERT: AX 6 GLU cc_start: 0.8456 (mm-30) cc_final: 0.7616 (mm-30) REVERT: AY 6 LYS cc_start: 0.9178 (tptp) cc_final: 0.8779 (tptp) REVERT: AZ 2 GLU cc_start: 0.9260 (pm20) cc_final: 0.8621 (pp20) REVERT: AZ 3 TYR cc_start: 0.8951 (t80) cc_final: 0.8195 (t80) REVERT: AZ 6 GLU cc_start: 0.8151 (mm-30) cc_final: 0.7428 (mm-30) REVERT: A0 6 LYS cc_start: 0.8522 (tptp) cc_final: 0.8103 (tptp) REVERT: A1 2 GLU cc_start: 0.9206 (pm20) cc_final: 0.8609 (pm20) REVERT: A1 3 TYR cc_start: 0.8871 (t80) cc_final: 0.8390 (t80) REVERT: A1 4 GLU cc_start: 0.8821 (tm-30) cc_final: 0.8556 (tm-30) REVERT: A3 4 GLU cc_start: 0.8454 (tm-30) cc_final: 0.7756 (tm-30) REVERT: A3 5 TYR cc_start: 0.8466 (m-80) cc_final: 0.8096 (m-10) REVERT: A5 2 GLU cc_start: 0.8994 (pm20) cc_final: 0.8650 (pm20) REVERT: A5 3 TYR cc_start: 0.9120 (t80) cc_final: 0.8577 (t80) REVERT: A7 2 GLU cc_start: 0.9169 (pm20) cc_final: 0.8874 (pm20) REVERT: A7 6 GLU cc_start: 0.8192 (mm-30) cc_final: 0.7369 (mm-30) REVERT: BB 2 GLU cc_start: 0.8570 (pp20) cc_final: 0.8133 (pp20) REVERT: BB 3 TYR cc_start: 0.9180 (t80) cc_final: 0.8552 (t80) REVERT: BB 6 GLU cc_start: 0.8085 (mm-30) cc_final: 0.7684 (mm-30) REVERT: BC 6 LYS cc_start: 0.9074 (tptp) cc_final: 0.8831 (tptp) REVERT: BD 2 GLU cc_start: 0.9059 (pm20) cc_final: 0.8648 (pp20) REVERT: BD 6 GLU cc_start: 0.8098 (mm-30) cc_final: 0.7734 (mm-30) REVERT: BE 5 LYS cc_start: 0.8992 (OUTLIER) cc_final: 0.8613 (mtmm) REVERT: BF 2 GLU cc_start: 0.9176 (pm20) cc_final: 0.8786 (pm20) REVERT: BF 3 TYR cc_start: 0.9138 (t80) cc_final: 0.8330 (t80) REVERT: BF 4 GLU cc_start: 0.8190 (tm-30) cc_final: 0.6925 (tm-30) REVERT: BF 6 GLU cc_start: 0.8229 (mm-30) cc_final: 0.7663 (mm-30) REVERT: BG 6 LYS cc_start: 0.9027 (tptp) cc_final: 0.8680 (tptp) REVERT: BH 2 GLU cc_start: 0.9215 (pm20) cc_final: 0.9014 (pm20) REVERT: BH 6 GLU cc_start: 0.7617 (mm-30) cc_final: 0.6816 (mm-30) REVERT: BI 7 LYS cc_start: 0.9101 (tppt) cc_final: 0.8780 (tppt) REVERT: BJ 2 GLU cc_start: 0.9115 (pm20) cc_final: 0.8782 (pp20) REVERT: BJ 3 TYR cc_start: 0.9007 (t80) cc_final: 0.8347 (t80) REVERT: BJ 5 TYR cc_start: 0.8380 (m-10) cc_final: 0.7879 (m-10) REVERT: BJ 6 GLU cc_start: 0.8135 (mm-30) cc_final: 0.7164 (mm-30) REVERT: BK 5 LYS cc_start: 0.8641 (OUTLIER) cc_final: 0.8042 (mmtm) REVERT: BK 6 LYS cc_start: 0.8640 (tptp) cc_final: 0.8374 (tptp) REVERT: BL 2 GLU cc_start: 0.9108 (pm20) cc_final: 0.8736 (pm20) REVERT: BL 3 TYR cc_start: 0.9225 (t80) cc_final: 0.8846 (t80) REVERT: BL 6 GLU cc_start: 0.8614 (mm-30) cc_final: 0.8172 (mm-30) REVERT: BN 2 GLU cc_start: 0.9015 (pm20) cc_final: 0.8758 (pm20) REVERT: BN 6 GLU cc_start: 0.8224 (mm-30) cc_final: 0.7549 (mm-30) REVERT: BP 2 GLU cc_start: 0.9108 (pm20) cc_final: 0.8500 (pm20) REVERT: BP 3 TYR cc_start: 0.9191 (t80) cc_final: 0.8415 (t80) REVERT: BP 4 GLU cc_start: 0.8548 (tm-30) cc_final: 0.7489 (tm-30) REVERT: BP 6 GLU cc_start: 0.8198 (mm-30) cc_final: 0.7409 (mm-30) REVERT: BR 2 GLU cc_start: 0.9236 (pm20) cc_final: 0.8926 (pm20) REVERT: BR 3 TYR cc_start: 0.9115 (t80) cc_final: 0.8286 (t80) REVERT: BR 5 TYR cc_start: 0.8174 (OUTLIER) cc_final: 0.7716 (m-80) REVERT: BR 6 GLU cc_start: 0.8688 (tm-30) cc_final: 0.8476 (tm-30) REVERT: BS 7 LYS cc_start: 0.9036 (mmtt) cc_final: 0.8751 (mmtt) REVERT: BT 6 GLU cc_start: 0.8287 (mm-30) cc_final: 0.7965 (mm-30) REVERT: BU 5 LYS cc_start: 0.9064 (mttm) cc_final: 0.8635 (pttm) REVERT: BU 7 LYS cc_start: 0.9501 (tppt) cc_final: 0.9180 (mmmt) REVERT: BW 4 LYS cc_start: 0.5370 (OUTLIER) cc_final: 0.4307 (pttp) REVERT: BW 7 LYS cc_start: 0.8682 (tptm) cc_final: 0.8216 (pttm) REVERT: BZ 2 GLU cc_start: 0.8844 (pm20) cc_final: 0.8407 (pp20) REVERT: BZ 6 GLU cc_start: 0.8385 (tm-30) cc_final: 0.8041 (pt0) REVERT: B0 2 LYS cc_start: 0.9020 (ptmm) cc_final: 0.8799 (ptmm) REVERT: B0 5 LYS cc_start: 0.8958 (mmmm) cc_final: 0.8421 (mmtt) REVERT: B1 2 GLU cc_start: 0.9251 (pm20) cc_final: 0.8913 (pm20) REVERT: B1 5 TYR cc_start: 0.7818 (m-10) cc_final: 0.7577 (m-10) REVERT: B2 4 LYS cc_start: 0.8945 (tttp) cc_final: 0.8548 (tptp) REVERT: B3 2 GLU cc_start: 0.9156 (pm20) cc_final: 0.8635 (pp20) REVERT: B3 6 GLU cc_start: 0.8084 (tm-30) cc_final: 0.7791 (tm-30) REVERT: B5 2 GLU cc_start: 0.9163 (pm20) cc_final: 0.8570 (pp20) REVERT: B6 6 LYS cc_start: 0.7789 (tptp) cc_final: 0.7478 (mmmt) REVERT: B7 6 GLU cc_start: 0.8193 (tm-30) cc_final: 0.7936 (tm-30) REVERT: B8 5 LYS cc_start: 0.8938 (mtmm) cc_final: 0.8435 (mtmt) REVERT: CB 2 GLU cc_start: 0.9049 (pm20) cc_final: 0.8723 (pm20) REVERT: CB 6 GLU cc_start: 0.8036 (tp30) cc_final: 0.7756 (mm-30) REVERT: CD 2 GLU cc_start: 0.9173 (pm20) cc_final: 0.8706 (pp20) REVERT: CD 3 TYR cc_start: 0.9005 (t80) cc_final: 0.8165 (t80) REVERT: CD 6 GLU cc_start: 0.8144 (tm-30) cc_final: 0.7770 (tm-30) REVERT: CE 5 LYS cc_start: 0.8824 (mmmm) cc_final: 0.8583 (mmmm) REVERT: CF 3 TYR cc_start: 0.9001 (t80) cc_final: 0.8470 (t80) REVERT: CH 2 GLU cc_start: 0.9008 (pm20) cc_final: 0.8245 (pp20) REVERT: CH 4 GLU cc_start: 0.8498 (tm-30) cc_final: 0.7681 (tm-30) REVERT: CH 6 GLU cc_start: 0.8006 (tm-30) cc_final: 0.7666 (tm-30) REVERT: CJ 2 GLU cc_start: 0.9125 (pm20) cc_final: 0.8784 (pm20) REVERT: CJ 3 TYR cc_start: 0.8891 (t80) cc_final: 0.7548 (t80) REVERT: CJ 4 GLU cc_start: 0.8249 (tm-30) cc_final: 0.7547 (tm-30) REVERT: CJ 5 TYR cc_start: 0.7624 (m-10) cc_final: 0.7098 (m-10) REVERT: CJ 6 GLU cc_start: 0.8246 (mm-30) cc_final: 0.7833 (mm-30) REVERT: CK 2 LYS cc_start: 0.9290 (mtpp) cc_final: 0.8548 (mtmm) REVERT: CL 2 GLU cc_start: 0.9100 (pm20) cc_final: 0.8761 (pp20) REVERT: CN 2 GLU cc_start: 0.9124 (pm20) cc_final: 0.8497 (pp20) REVERT: CN 7 TYR cc_start: 0.8540 (OUTLIER) cc_final: 0.8307 (m-80) REVERT: CO 2 LYS cc_start: 0.9509 (ptmm) cc_final: 0.9175 (ptmm) REVERT: CP 2 GLU cc_start: 0.9051 (pm20) cc_final: 0.8747 (pm20) REVERT: CR 2 GLU cc_start: 0.9172 (pm20) cc_final: 0.8907 (pm20) REVERT: CR 3 TYR cc_start: 0.9122 (t80) cc_final: 0.8882 (t80) REVERT: CR 7 TYR cc_start: 0.8512 (m-80) cc_final: 0.8126 (m-80) REVERT: CS 2 LYS cc_start: 0.8798 (mtpp) cc_final: 0.8203 (mtmm) REVERT: CS 5 LYS cc_start: 0.8382 (mmtt) cc_final: 0.8168 (mmtt) REVERT: CT 4 GLU cc_start: 0.8354 (tm-30) cc_final: 0.8101 (tm-30) REVERT: CT 5 TYR cc_start: 0.8400 (OUTLIER) cc_final: 0.7728 (m-80) REVERT: CT 6 GLU cc_start: 0.7967 (tm-30) cc_final: 0.7526 (tm-30) REVERT: CU 2 LYS cc_start: 0.8779 (mtpp) cc_final: 0.8378 (mtmm) REVERT: CU 4 LYS cc_start: 0.9254 (tttm) cc_final: 0.8790 (tmmt) REVERT: CU 5 LYS cc_start: 0.8663 (mmmm) cc_final: 0.8387 (mptt) REVERT: CV 2 GLU cc_start: 0.8520 (pp20) cc_final: 0.7857 (tm-30) REVERT: CV 3 TYR cc_start: 0.9113 (t80) cc_final: 0.8555 (t80) REVERT: CW 4 LYS cc_start: 0.9294 (ttmm) cc_final: 0.8915 (tppt) REVERT: CX 2 GLU cc_start: 0.9028 (pm20) cc_final: 0.8343 (pp20) REVERT: CX 3 TYR cc_start: 0.9118 (t80) cc_final: 0.8865 (t80) REVERT: CX 4 GLU cc_start: 0.8047 (tm-30) cc_final: 0.7596 (tm-30) REVERT: CY 6 LYS cc_start: 0.8218 (tptt) cc_final: 0.7979 (tptp) REVERT: C0 5 LYS cc_start: 0.9034 (mmmm) cc_final: 0.8619 (mmtm) REVERT: C1 4 GLU cc_start: 0.7816 (tm-30) cc_final: 0.7030 (tm-30) REVERT: C1 6 GLU cc_start: 0.8417 (mm-30) cc_final: 0.8185 (mm-30) REVERT: C1 7 TYR cc_start: 0.8615 (m-80) cc_final: 0.8294 (m-10) REVERT: C2 4 LYS cc_start: 0.9196 (ttmm) cc_final: 0.8935 (tppt) REVERT: C3 2 GLU cc_start: 0.9058 (pm20) cc_final: 0.8566 (pp20) REVERT: C3 3 TYR cc_start: 0.9287 (t80) cc_final: 0.8251 (t80) REVERT: C3 5 TYR cc_start: 0.7979 (m-80) cc_final: 0.7728 (m-80) REVERT: C4 2 LYS cc_start: 0.8985 (mtpp) cc_final: 0.8357 (mtmm) REVERT: C4 5 LYS cc_start: 0.8844 (mmmm) cc_final: 0.8447 (mptt) REVERT: C5 2 GLU cc_start: 0.8474 (pp20) cc_final: 0.7866 (pp20) REVERT: C7 2 GLU cc_start: 0.9149 (pm20) cc_final: 0.8377 (pp20) REVERT: C7 4 GLU cc_start: 0.7489 (tm-30) cc_final: 0.7273 (tm-30) REVERT: C7 6 GLU cc_start: 0.7899 (mm-30) cc_final: 0.7568 (mm-30) REVERT: C8 5 LYS cc_start: 0.8641 (mtmm) cc_final: 0.7343 (mtmm) REVERT: C9 2 GLU cc_start: 0.9020 (pm20) cc_final: 0.8693 (pm20) REVERT: C9 4 GLU cc_start: 0.8209 (tm-30) cc_final: 0.7848 (tm-30) REVERT: DA 2 LYS cc_start: 0.8883 (mtpp) cc_final: 0.8525 (ptpp) REVERT: DB 6 GLU cc_start: 0.8575 (tm-30) cc_final: 0.8205 (tm-30) REVERT: DC 4 LYS cc_start: 0.9265 (mtpp) cc_final: 0.8762 (tppt) REVERT: DD 2 GLU cc_start: 0.8972 (pm20) cc_final: 0.7945 (pp20) REVERT: DD 5 TYR cc_start: 0.8008 (m-10) cc_final: 0.7637 (m-10) REVERT: DE 4 LYS cc_start: 0.9225 (mtpp) cc_final: 0.8835 (mtpp) REVERT: DF 2 GLU cc_start: 0.8291 (pp20) cc_final: 0.6601 (pp20) REVERT: DF 4 GLU cc_start: 0.7965 (tm-30) cc_final: 0.7024 (tm-30) REVERT: DG 4 LYS cc_start: 0.9309 (ttmm) cc_final: 0.8893 (tttp) REVERT: DH 3 TYR cc_start: 0.9211 (t80) cc_final: 0.7858 (t80) REVERT: DH 4 GLU cc_start: 0.8410 (tm-30) cc_final: 0.7417 (tm-30) REVERT: DH 5 TYR cc_start: 0.8014 (OUTLIER) cc_final: 0.7180 (m-10) REVERT: DH 7 TYR cc_start: 0.8812 (m-80) cc_final: 0.8288 (m-80) REVERT: DI 2 LYS cc_start: 0.9198 (mtmm) cc_final: 0.8822 (mtmm) REVERT: DJ 4 GLU cc_start: 0.8992 (tm-30) cc_final: 0.8305 (tm-30) REVERT: DJ 7 TYR cc_start: 0.8479 (m-80) cc_final: 0.7932 (m-10) REVERT: DL 2 GLU cc_start: 0.9117 (pm20) cc_final: 0.8757 (pp20) REVERT: DL 5 TYR cc_start: 0.8232 (m-10) cc_final: 0.7928 (m-10) REVERT: DL 7 TYR cc_start: 0.8386 (m-80) cc_final: 0.7992 (m-80) REVERT: DM 6 LYS cc_start: 0.8370 (tttp) cc_final: 0.8099 (tptp) REVERT: DN 4 GLU cc_start: 0.7914 (tm-30) cc_final: 0.7513 (tm-30) REVERT: DN 5 TYR cc_start: 0.8352 (m-10) cc_final: 0.8014 (m-10) REVERT: DN 6 GLU cc_start: 0.8212 (tm-30) cc_final: 0.7223 (tm-30) REVERT: DP 2 GLU cc_start: 0.8887 (pm20) cc_final: 0.8376 (pp20) REVERT: DP 3 TYR cc_start: 0.8965 (t80) cc_final: 0.8411 (t80) REVERT: DP 6 GLU cc_start: 0.8448 (tm-30) cc_final: 0.8216 (tm-30) REVERT: DQ 2 LYS cc_start: 0.8994 (ptpp) cc_final: 0.7661 (ptpp) REVERT: DR 4 GLU cc_start: 0.8002 (tm-30) cc_final: 0.7372 (tm-30) REVERT: DR 5 TYR cc_start: 0.8144 (m-10) cc_final: 0.7919 (m-10) REVERT: DR 6 GLU cc_start: 0.8415 (tm-30) cc_final: 0.8194 (tm-30) REVERT: DS 5 LYS cc_start: 0.8407 (mttp) cc_final: 0.8059 (mptt) REVERT: DT 2 GLU cc_start: 0.9144 (pm20) cc_final: 0.8138 (pp20) REVERT: DT 3 TYR cc_start: 0.8869 (t80) cc_final: 0.8378 (t80) REVERT: DU 3 LYS cc_start: 0.9180 (mtpt) cc_final: 0.8591 (mtpt) REVERT: DU 4 LYS cc_start: 0.9066 (mtpp) cc_final: 0.8740 (mtpp) REVERT: DV 2 GLU cc_start: 0.8457 (pp20) cc_final: 0.7628 (pp20) REVERT: DV 4 GLU cc_start: 0.8205 (tm-30) cc_final: 0.7143 (tm-30) REVERT: DX 2 GLU cc_start: 0.9061 (pm20) cc_final: 0.8830 (pp20) REVERT: DX 7 TYR cc_start: 0.8575 (OUTLIER) cc_final: 0.8298 (m-80) REVERT: DY 5 LYS cc_start: 0.8217 (mmtt) cc_final: 0.7706 (mptt) REVERT: DZ 2 GLU cc_start: 0.9103 (pm20) cc_final: 0.8601 (pp20) REVERT: DZ 4 GLU cc_start: 0.8440 (tm-30) cc_final: 0.8156 (tm-30) REVERT: D0 2 LYS cc_start: 0.9126 (OUTLIER) cc_final: 0.8309 (ptpt) REVERT: D0 4 LYS cc_start: 0.9202 (mtpp) cc_final: 0.8340 (tmmt) REVERT: D1 3 TYR cc_start: 0.8949 (t80) cc_final: 0.8528 (t80) REVERT: D1 7 TYR cc_start: 0.8677 (m-80) cc_final: 0.8463 (m-80) REVERT: D2 2 LYS cc_start: 0.9391 (tppt) cc_final: 0.8736 (tptp) REVERT: D3 2 GLU cc_start: 0.8979 (pm20) cc_final: 0.8376 (pp20) REVERT: D3 3 TYR cc_start: 0.9434 (t80) cc_final: 0.8921 (t80) REVERT: D3 4 GLU cc_start: 0.8591 (tm-30) cc_final: 0.8314 (tm-30) REVERT: D3 5 TYR cc_start: 0.7712 (OUTLIER) cc_final: 0.7407 (m-10) REVERT: D3 6 GLU cc_start: 0.8159 (tm-30) cc_final: 0.7919 (tm-30) REVERT: D4 2 LYS cc_start: 0.8841 (mtpp) cc_final: 0.8606 (mmmt) REVERT: D4 5 LYS cc_start: 0.7617 (mtmm) cc_final: 0.6853 (mppt) REVERT: D5 2 GLU cc_start: 0.9064 (pm20) cc_final: 0.8524 (pp20) REVERT: D5 5 TYR cc_start: 0.7470 (m-80) cc_final: 0.7124 (m-80) REVERT: D6 2 LYS cc_start: 0.8404 (ptpp) cc_final: 0.7518 (ptpt) REVERT: D7 2 GLU cc_start: 0.8943 (pm20) cc_final: 0.8566 (pm20) REVERT: D7 6 GLU cc_start: 0.8610 (tm-30) cc_final: 0.7932 (tm-30) REVERT: D8 5 LYS cc_start: 0.9015 (mtpp) cc_final: 0.8524 (mtmm) REVERT: EB 3 TYR cc_start: 0.9262 (t80) cc_final: 0.8420 (t80) REVERT: EB 4 GLU cc_start: 0.8018 (tm-30) cc_final: 0.7410 (tm-30) REVERT: EB 7 TYR cc_start: 0.8020 (OUTLIER) cc_final: 0.7786 (m-80) REVERT: EC 2 LYS cc_start: 0.9243 (OUTLIER) cc_final: 0.8260 (ptpt) REVERT: EC 5 LYS cc_start: 0.8539 (mmmm) cc_final: 0.8211 (tppt) REVERT: ED 2 GLU cc_start: 0.8581 (pp20) cc_final: 0.8130 (pp20) REVERT: ED 4 GLU cc_start: 0.8183 (tm-30) cc_final: 0.7330 (tm-30) REVERT: ED 6 GLU cc_start: 0.8244 (tm-30) cc_final: 0.7975 (tp30) REVERT: EE 2 LYS cc_start: 0.8935 (mtpp) cc_final: 0.8658 (mtmm) REVERT: EF 4 GLU cc_start: 0.8515 (tm-30) cc_final: 0.7903 (tm-30) REVERT: EF 5 TYR cc_start: 0.8080 (m-10) cc_final: 0.7129 (m-80) REVERT: EF 6 GLU cc_start: 0.8579 (tm-30) cc_final: 0.7692 (tm-30) REVERT: EG 2 LYS cc_start: 0.8821 (mtpp) cc_final: 0.8331 (ptpp) REVERT: EG 5 LYS cc_start: 0.8894 (mmmm) cc_final: 0.8543 (mmmm) REVERT: EH 3 TYR cc_start: 0.9281 (t80) cc_final: 0.8322 (t80) REVERT: EI 6 LYS cc_start: 0.8501 (mtpp) cc_final: 0.8210 (tptp) REVERT: EJ 2 GLU cc_start: 0.9092 (pm20) cc_final: 0.8667 (pp20) REVERT: EJ 5 TYR cc_start: 0.7437 (m-10) cc_final: 0.7104 (m-10) REVERT: EK 2 LYS cc_start: 0.8554 (ptpp) cc_final: 0.7801 (ptpp) REVERT: EM 4 LYS cc_start: 0.9064 (ttmm) cc_final: 0.8784 (tttp) REVERT: EN 4 GLU cc_start: 0.8319 (tm-30) cc_final: 0.7957 (tm-30) REVERT: EN 6 GLU cc_start: 0.8361 (tm-30) cc_final: 0.8097 (tm-30) REVERT: EP 2 GLU cc_start: 0.8972 (pm20) cc_final: 0.8031 (pp20) REVERT: EP 3 TYR cc_start: 0.9166 (t80) cc_final: 0.8807 (t80) REVERT: EQ 4 LYS cc_start: 0.9192 (tttp) cc_final: 0.8956 (ptmm) REVERT: ER 2 GLU cc_start: 0.8386 (pp20) cc_final: 0.7972 (pp20) REVERT: ER 4 GLU cc_start: 0.8327 (tm-30) cc_final: 0.7922 (tm-30) REVERT: ES 2 LYS cc_start: 0.9072 (ttmm) cc_final: 0.8827 (ttmm) REVERT: ES 4 LYS cc_start: 0.9369 (mmmm) cc_final: 0.8786 (mppt) REVERT: ET 2 GLU cc_start: 0.9062 (pm20) cc_final: 0.8622 (pp20) REVERT: EU 4 LYS cc_start: 0.9275 (ttmm) cc_final: 0.9035 (mtpp) REVERT: EV 5 TYR cc_start: 0.8202 (m-10) cc_final: 0.7788 (m-10) REVERT: EW 5 LYS cc_start: 0.8705 (mmmm) cc_final: 0.8359 (tppt) REVERT: EX 2 GLU cc_start: 0.9002 (pm20) cc_final: 0.8479 (pp20) REVERT: EX 3 TYR cc_start: 0.9293 (t80) cc_final: 0.9042 (t80) REVERT: EX 4 GLU cc_start: 0.8349 (tm-30) cc_final: 0.7934 (tm-30) REVERT: EY 5 LYS cc_start: 0.8878 (mmmm) cc_final: 0.8393 (mptt) REVERT: EZ 2 GLU cc_start: 0.8842 (pm20) cc_final: 0.8378 (pm20) REVERT: EZ 3 TYR cc_start: 0.8686 (t80) cc_final: 0.8272 (t80) REVERT: EZ 6 GLU cc_start: 0.8488 (tm-30) cc_final: 0.7788 (tm-30) REVERT: E0 5 LYS cc_start: 0.8892 (mmmm) cc_final: 0.8687 (mmmm) REVERT: E1 2 GLU cc_start: 0.9131 (pm20) cc_final: 0.8737 (pm20) REVERT: E1 3 TYR cc_start: 0.8656 (t80) cc_final: 0.7927 (t80) REVERT: E1 4 GLU cc_start: 0.8316 (tm-30) cc_final: 0.7651 (tm-30) REVERT: E3 6 GLU cc_start: 0.8392 (tm-30) cc_final: 0.8140 (tm-30) REVERT: E4 4 LYS cc_start: 0.9430 (mtpp) cc_final: 0.9054 (tppt) REVERT: E5 6 GLU cc_start: 0.8644 (tm-30) cc_final: 0.8177 (tm-30) REVERT: E7 4 GLU cc_start: 0.8273 (tm-30) cc_final: 0.7673 (tm-30) outliers start: 46 outliers final: 14 residues processed: 958 average time/residue: 0.2452 time to fit residues: 312.8907 Evaluate side-chains 937 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 35 poor density : 902 time to evaluate : 0.708 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 5 LYS Chi-restraints excluded: chain E residue 5 LYS Chi-restraints excluded: chain W residue 5 LYS Chi-restraints excluded: chain 4 residue 4 LYS Chi-restraints excluded: chain a residue 5 LYS Chi-restraints excluded: chain h residue 5 TYR Chi-restraints excluded: chain s residue 5 LYS Chi-restraints excluded: chain AB residue 7 TYR Chi-restraints excluded: chain AI residue 5 LYS Chi-restraints excluded: chain AK residue 5 LYS Chi-restraints excluded: chain AU residue 5 LYS Chi-restraints excluded: chain AX residue 5 TYR Chi-restraints excluded: chain A1 residue 5 TYR Chi-restraints excluded: chain BE residue 5 LYS Chi-restraints excluded: chain BI residue 6 LYS Chi-restraints excluded: chain BK residue 5 LYS Chi-restraints excluded: chain BL residue 7 TYR Chi-restraints excluded: chain BR residue 5 TYR Chi-restraints excluded: chain BW residue 4 LYS Chi-restraints excluded: chain B7 residue 5 TYR Chi-restraints excluded: chain CN residue 7 TYR Chi-restraints excluded: chain CT residue 5 TYR Chi-restraints excluded: chain CW residue 2 LYS Chi-restraints excluded: chain DH residue 5 TYR Chi-restraints excluded: chain DJ residue 5 TYR Chi-restraints excluded: chain DW residue 2 LYS Chi-restraints excluded: chain DX residue 7 TYR Chi-restraints excluded: chain DY residue 2 LYS Chi-restraints excluded: chain D0 residue 2 LYS Chi-restraints excluded: chain D3 residue 5 TYR Chi-restraints excluded: chain D9 residue 5 TYR Chi-restraints excluded: chain EB residue 7 TYR Chi-restraints excluded: chain EC residue 2 LYS Chi-restraints excluded: chain ED residue 5 TYR Chi-restraints excluded: chain E5 residue 5 TYR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: [0] chunk 0 optimal weight: 7.9990 overall best weight: 7.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3909 r_free = 0.3909 target = 0.050123 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3682 r_free = 0.3682 target = 0.045173 restraints weight = 104253.716| |-----------------------------------------------------------------------------| r_work (start): 0.3700 rms_B_bonded: 3.24 r_work: 0.3541 rms_B_bonded: 3.66 restraints_weight: 0.5000 r_work (final): 0.3541 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8811 moved from start: 1.0419 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.016 0.070 22320 Z= 0.732 Angle : 1.048 8.992 29520 Z= 0.489 Chirality : 0.052 0.148 1440 Planarity : 0.004 0.020 2280 Dihedral : 17.242 71.403 2640 Min Nonbonded Distance : 2.253 Molprobity Statistics. All-atom Clashscore : 21.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 18.96 % Favored : 81.04 % Rotamer: Outliers : 4.65 % Allowed : 34.24 % Favored : 61.11 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -5.20 (0.16), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -3.96 (0.12), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.045 0.004 TYR R 3 Details of bonding type rmsd/Z covalent geometry : bond 0.01617 / 0.74 (22080) covalent geometry : angle 1.04750 / 0.49 (29520) Misc. bond : bond 0.00135 / 0.08 ( 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 931 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 67 poor density : 864 time to evaluate : 0.737 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: B 5 LYS cc_start: 0.8124 (OUTLIER) cc_final: 0.7354 (mtmm) REVERT: C 2 GLU cc_start: 0.9198 (pm20) cc_final: 0.8871 (pp20) REVERT: C 5 TYR cc_start: 0.8529 (m-10) cc_final: 0.8118 (m-10) REVERT: C 6 GLU cc_start: 0.7898 (mm-30) cc_final: 0.7634 (mm-30) REVERT: D 4 GLU cc_start: 0.8426 (tm-30) cc_final: 0.8040 (pm20) REVERT: E 5 LYS cc_start: 0.8661 (OUTLIER) cc_final: 0.7648 (mtmm) REVERT: F 2 GLU cc_start: 0.8904 (pp20) cc_final: 0.8600 (pp20) REVERT: H 2 GLU cc_start: 0.9233 (pm20) cc_final: 0.8825 (pm20) REVERT: H 6 GLU cc_start: 0.8341 (mm-30) cc_final: 0.7888 (mm-30) REVERT: J 2 GLU cc_start: 0.9276 (pm20) cc_final: 0.8842 (pm20) REVERT: J 5 TYR cc_start: 0.8090 (OUTLIER) cc_final: 0.7511 (t80) REVERT: L 3 TYR cc_start: 0.9159 (t80) cc_final: 0.8948 (t80) REVERT: N 6 GLU cc_start: 0.7872 (mm-30) cc_final: 0.6978 (mm-30) REVERT: P 2 GLU cc_start: 0.9216 (pm20) cc_final: 0.8884 (pm20) REVERT: Q 6 LYS cc_start: 0.8943 (tptp) cc_final: 0.8719 (tptp) REVERT: Q 7 LYS cc_start: 0.9476 (mmmt) cc_final: 0.9275 (tppt) REVERT: R 2 GLU cc_start: 0.9131 (pm20) cc_final: 0.8630 (pm20) REVERT: R 6 GLU cc_start: 0.8474 (tm-30) cc_final: 0.7432 (tm-30) REVERT: T 2 GLU cc_start: 0.9234 (pm20) cc_final: 0.8975 (pm20) REVERT: V 2 GLU cc_start: 0.9260 (pm20) cc_final: 0.9036 (pm20) REVERT: V 3 TYR cc_start: 0.9214 (t80) cc_final: 0.8893 (t80) REVERT: V 6 GLU cc_start: 0.8403 (mm-30) cc_final: 0.8068 (mm-30) REVERT: V 7 TYR cc_start: 0.8933 (OUTLIER) cc_final: 0.8544 (m-80) REVERT: W 5 LYS cc_start: 0.8824 (OUTLIER) cc_final: 0.8017 (mtmm) REVERT: X 2 GLU cc_start: 0.9249 (pm20) cc_final: 0.8960 (pp20) REVERT: X 6 GLU cc_start: 0.8177 (mm-30) cc_final: 0.7609 (mm-30) REVERT: X 7 TYR cc_start: 0.8824 (m-80) cc_final: 0.8563 (m-80) REVERT: Y 6 LYS cc_start: 0.8926 (tptp) cc_final: 0.8331 (tptp) REVERT: Y 7 LYS cc_start: 0.9091 (tppt) cc_final: 0.8636 (tppt) REVERT: Z 6 GLU cc_start: 0.7937 (mm-30) cc_final: 0.7363 (mm-30) REVERT: 1 2 GLU cc_start: 0.8885 (pp20) cc_final: 0.8411 (pp20) REVERT: 1 6 GLU cc_start: 0.8227 (mm-30) cc_final: 0.7536 (mm-30) REVERT: 3 2 GLU cc_start: 0.9293 (pm20) cc_final: 0.8639 (pp20) REVERT: 3 6 GLU cc_start: 0.8329 (mm-30) cc_final: 0.8114 (mm-30) REVERT: 5 2 GLU cc_start: 0.9260 (pm20) cc_final: 0.8928 (pm20) REVERT: 5 5 TYR cc_start: 0.8283 (m-10) cc_final: 0.8035 (m-10) REVERT: 5 6 GLU cc_start: 0.8152 (mm-30) cc_final: 0.7891 (mm-30) REVERT: 6 7 LYS cc_start: 0.9284 (tppt) cc_final: 0.9033 (tppt) REVERT: 7 3 TYR cc_start: 0.9141 (t80) cc_final: 0.8896 (t80) REVERT: 7 6 GLU cc_start: 0.8126 (mm-30) cc_final: 0.7729 (mm-30) REVERT: 7 7 TYR cc_start: 0.8729 (m-80) cc_final: 0.8323 (m-80) REVERT: 9 2 GLU cc_start: 0.9218 (pm20) cc_final: 0.8914 (pm20) REVERT: 9 4 GLU cc_start: 0.8604 (tm-30) cc_final: 0.7718 (tm-30) REVERT: 9 5 TYR cc_start: 0.8646 (m-80) cc_final: 0.8207 (m-80) REVERT: 9 6 GLU cc_start: 0.8260 (mm-30) cc_final: 0.7980 (mm-30) REVERT: a 5 LYS cc_start: 0.8753 (OUTLIER) cc_final: 0.8342 (mtmm) REVERT: a 6 LYS cc_start: 0.9055 (tptp) cc_final: 0.8763 (tptp) REVERT: c 7 LYS cc_start: 0.9335 (tppt) cc_final: 0.9042 (tppt) REVERT: d 2 GLU cc_start: 0.9157 (pm20) cc_final: 0.8714 (pp20) REVERT: d 6 GLU cc_start: 0.8401 (mm-30) cc_final: 0.8143 (mm-30) REVERT: f 2 GLU cc_start: 0.9283 (pm20) cc_final: 0.9037 (pm20) REVERT: f 6 GLU cc_start: 0.8082 (mm-30) cc_final: 0.7375 (mm-30) REVERT: g 6 LYS cc_start: 0.9087 (mtpp) cc_final: 0.8783 (mtpp) REVERT: h 2 GLU cc_start: 0.9197 (pm20) cc_final: 0.8987 (pp20) REVERT: h 6 GLU cc_start: 0.8509 (mm-30) cc_final: 0.8214 (mm-30) REVERT: j 6 GLU cc_start: 0.8126 (mm-30) cc_final: 0.7339 (mm-30) REVERT: j 7 TYR cc_start: 0.8606 (m-80) cc_final: 0.8291 (m-10) REVERT: l 2 GLU cc_start: 0.8646 (pp20) cc_final: 0.8369 (pp20) REVERT: l 6 GLU cc_start: 0.8650 (mm-30) cc_final: 0.8133 (mm-30) REVERT: n 2 GLU cc_start: 0.9261 (pm20) cc_final: 0.8827 (pp20) REVERT: n 6 GLU cc_start: 0.8231 (mm-30) cc_final: 0.7684 (mm-30) REVERT: o 2 LYS cc_start: 0.9348 (ptmm) cc_final: 0.8922 (ptmm) REVERT: p 6 GLU cc_start: 0.8664 (tm-30) cc_final: 0.8388 (tm-30) REVERT: q 6 LYS cc_start: 0.9229 (tptm) cc_final: 0.8876 (tptp) REVERT: q 7 LYS cc_start: 0.9372 (tppt) cc_final: 0.9109 (tppt) REVERT: s 5 LYS cc_start: 0.8703 (OUTLIER) cc_final: 0.8128 (mmtm) REVERT: s 7 LYS cc_start: 0.9368 (tppt) cc_final: 0.9167 (tppt) REVERT: v 2 GLU cc_start: 0.9217 (pm20) cc_final: 0.8864 (pp20) REVERT: v 3 TYR cc_start: 0.9014 (t80) cc_final: 0.8790 (t80) REVERT: v 6 GLU cc_start: 0.8330 (mm-30) cc_final: 0.7658 (mm-30) REVERT: x 6 GLU cc_start: 0.7649 (mm-30) cc_final: 0.7364 (mm-30) REVERT: z 6 GLU cc_start: 0.7941 (mm-30) cc_final: 0.7255 (mm-30) REVERT: AA 6 LYS cc_start: 0.8887 (tptp) cc_final: 0.8642 (tptp) REVERT: AB 2 GLU cc_start: 0.9172 (pm20) cc_final: 0.8925 (pm20) REVERT: AB 6 GLU cc_start: 0.8201 (mm-30) cc_final: 0.7812 (mm-30) REVERT: AC 6 LYS cc_start: 0.9072 (tptp) cc_final: 0.8745 (tptp) REVERT: AD 2 GLU cc_start: 0.9264 (pm20) cc_final: 0.9038 (pp20) REVERT: AD 6 GLU cc_start: 0.8412 (mm-30) cc_final: 0.8073 (mm-30) REVERT: AF 5 TYR cc_start: 0.8383 (m-10) cc_final: 0.7861 (m-10) REVERT: AF 6 GLU cc_start: 0.8523 (mm-30) cc_final: 0.7801 (mm-30) REVERT: AH 2 GLU cc_start: 0.9210 (pm20) cc_final: 0.8934 (pm20) REVERT: AH 5 TYR cc_start: 0.8492 (m-10) cc_final: 0.7992 (m-10) REVERT: AH 6 GLU cc_start: 0.8374 (mm-30) cc_final: 0.7704 (mm-30) REVERT: AI 5 LYS cc_start: 0.8674 (OUTLIER) cc_final: 0.8462 (mttm) REVERT: AJ 2 GLU cc_start: 0.9233 (pm20) cc_final: 0.8885 (pp20) REVERT: AJ 6 GLU cc_start: 0.8334 (mm-30) cc_final: 0.8081 (mm-30) REVERT: AK 5 LYS cc_start: 0.8449 (OUTLIER) cc_final: 0.7998 (mtmm) REVERT: AL 2 GLU cc_start: 0.9094 (pm20) cc_final: 0.8822 (pm20) REVERT: AL 6 GLU cc_start: 0.8261 (mm-30) cc_final: 0.7810 (mm-30) REVERT: AN 6 GLU cc_start: 0.8138 (mm-30) cc_final: 0.7255 (mm-30) REVERT: AO 6 LYS cc_start: 0.9314 (mtpp) cc_final: 0.8727 (mtpp) REVERT: AP 2 GLU cc_start: 0.9178 (pm20) cc_final: 0.8882 (pp20) REVERT: AP 6 GLU cc_start: 0.7940 (mm-30) cc_final: 0.7621 (mm-30) REVERT: AQ 6 LYS cc_start: 0.9063 (tptp) cc_final: 0.8689 (tptp) REVERT: AR 5 TYR cc_start: 0.8374 (m-80) cc_final: 0.7756 (m-80) REVERT: AT 2 GLU cc_start: 0.9266 (pm20) cc_final: 0.8826 (pp20) REVERT: AT 5 TYR cc_start: 0.8422 (m-80) cc_final: 0.7777 (m-10) REVERT: AT 6 GLU cc_start: 0.8124 (mm-30) cc_final: 0.7575 (mm-30) REVERT: AU 5 LYS cc_start: 0.8644 (OUTLIER) cc_final: 0.8130 (mtmm) REVERT: AV 2 GLU cc_start: 0.9195 (pm20) cc_final: 0.8899 (pm20) REVERT: AV 3 TYR cc_start: 0.9144 (t80) cc_final: 0.8597 (t80) REVERT: AV 5 TYR cc_start: 0.8186 (m-80) cc_final: 0.7485 (m-80) REVERT: AV 6 GLU cc_start: 0.7875 (mm-30) cc_final: 0.7114 (mm-30) REVERT: AX 2 GLU cc_start: 0.9269 (pm20) cc_final: 0.9045 (pp20) REVERT: AX 5 TYR cc_start: 0.8625 (OUTLIER) cc_final: 0.7558 (t80) REVERT: AX 6 GLU cc_start: 0.8658 (mm-30) cc_final: 0.8420 (mm-30) REVERT: AY 6 LYS cc_start: 0.9248 (tptp) cc_final: 0.8895 (tptp) REVERT: AZ 2 GLU cc_start: 0.9223 (pm20) cc_final: 0.8772 (pp20) REVERT: AZ 6 GLU cc_start: 0.8213 (mm-30) cc_final: 0.7700 (mm-30) REVERT: A0 6 LYS cc_start: 0.8814 (tptp) cc_final: 0.8515 (tptp) REVERT: A1 2 GLU cc_start: 0.9194 (pm20) cc_final: 0.8918 (pp20) REVERT: A1 5 TYR cc_start: 0.8274 (OUTLIER) cc_final: 0.7343 (t80) REVERT: A3 2 GLU cc_start: 0.8944 (pp20) cc_final: 0.8415 (pp20) REVERT: A3 5 TYR cc_start: 0.8682 (m-80) cc_final: 0.8421 (m-80) REVERT: A4 7 LYS cc_start: 0.9298 (tppt) cc_final: 0.9050 (tppt) REVERT: A5 2 GLU cc_start: 0.9106 (pm20) cc_final: 0.8575 (pm20) REVERT: A5 6 GLU cc_start: 0.8027 (mm-30) cc_final: 0.7773 (mm-30) REVERT: A7 6 GLU cc_start: 0.8238 (mm-30) cc_final: 0.7652 (mm-30) REVERT: A9 2 GLU cc_start: 0.9146 (pm20) cc_final: 0.8843 (pp20) REVERT: A9 6 GLU cc_start: 0.8172 (mm-30) cc_final: 0.7946 (mm-30) REVERT: BA 6 LYS cc_start: 0.8923 (tptp) cc_final: 0.8518 (tptp) REVERT: BB 2 GLU cc_start: 0.8761 (pp20) cc_final: 0.7315 (pp20) REVERT: BB 6 GLU cc_start: 0.8122 (mm-30) cc_final: 0.7569 (mm-30) REVERT: BD 2 GLU cc_start: 0.9185 (pm20) cc_final: 0.8443 (pm20) REVERT: BD 6 GLU cc_start: 0.8207 (mm-30) cc_final: 0.7685 (mm-30) REVERT: BE 5 LYS cc_start: 0.8817 (OUTLIER) cc_final: 0.8354 (mtmm) REVERT: BF 2 GLU cc_start: 0.9273 (pm20) cc_final: 0.8906 (pp20) REVERT: BF 6 GLU cc_start: 0.8270 (mm-30) cc_final: 0.7652 (mm-30) REVERT: BH 2 GLU cc_start: 0.9190 (pm20) cc_final: 0.8964 (pm20) REVERT: BH 6 GLU cc_start: 0.7876 (mm-30) cc_final: 0.7227 (mm-30) REVERT: BJ 2 GLU cc_start: 0.9198 (pm20) cc_final: 0.8950 (pp20) REVERT: BK 5 LYS cc_start: 0.8865 (OUTLIER) cc_final: 0.8647 (mtmm) REVERT: BL 2 GLU cc_start: 0.9173 (pm20) cc_final: 0.8553 (pm20) REVERT: BL 3 TYR cc_start: 0.9368 (t80) cc_final: 0.9102 (t80) REVERT: BL 6 GLU cc_start: 0.8646 (mm-30) cc_final: 0.8233 (mm-30) REVERT: BM 2 LYS cc_start: 0.9386 (ptmm) cc_final: 0.9124 (ptmm) REVERT: BN 2 GLU cc_start: 0.9135 (pm20) cc_final: 0.8751 (pm20) REVERT: BN 6 GLU cc_start: 0.8229 (mm-30) cc_final: 0.7543 (mm-30) REVERT: BO 5 LYS cc_start: 0.8618 (OUTLIER) cc_final: 0.7954 (mtmm) REVERT: BO 7 LYS cc_start: 0.9411 (tppt) cc_final: 0.9181 (mmtm) REVERT: BP 2 GLU cc_start: 0.9154 (pm20) cc_final: 0.8696 (pm20) REVERT: BP 3 TYR cc_start: 0.9175 (t80) cc_final: 0.8691 (t80) REVERT: BP 5 TYR cc_start: 0.7976 (m-80) cc_final: 0.7413 (m-10) REVERT: BP 6 GLU cc_start: 0.8044 (mm-30) cc_final: 0.6932 (mm-30) REVERT: BP 7 TYR cc_start: 0.8960 (m-80) cc_final: 0.8701 (m-80) REVERT: BR 2 GLU cc_start: 0.9271 (pm20) cc_final: 0.8952 (pm20) REVERT: BR 3 TYR cc_start: 0.9272 (t80) cc_final: 0.8991 (t80) REVERT: BR 5 TYR cc_start: 0.8411 (OUTLIER) cc_final: 0.8165 (m-80) REVERT: BR 6 GLU cc_start: 0.8829 (tm-30) cc_final: 0.8542 (tm-30) REVERT: BT 2 GLU cc_start: 0.8756 (pp20) cc_final: 0.8529 (pp20) REVERT: BT 6 GLU cc_start: 0.8474 (mm-30) cc_final: 0.8045 (mm-30) REVERT: BU 5 LYS cc_start: 0.9006 (mttm) cc_final: 0.8720 (pttm) REVERT: BV 4 GLU cc_start: 0.8522 (tm-30) cc_final: 0.7919 (tm-30) REVERT: BW 7 LYS cc_start: 0.8906 (tptm) cc_final: 0.8337 (pttm) REVERT: BZ 2 GLU cc_start: 0.8754 (pm20) cc_final: 0.8487 (pm20) REVERT: BZ 7 TYR cc_start: 0.8655 (m-80) cc_final: 0.8129 (m-80) REVERT: B1 2 GLU cc_start: 0.9291 (pm20) cc_final: 0.8885 (pm20) REVERT: B1 5 TYR cc_start: 0.8375 (m-10) cc_final: 0.7539 (m-10) REVERT: B1 6 GLU cc_start: 0.8471 (tm-30) cc_final: 0.8164 (tm-30) REVERT: B2 2 LYS cc_start: 0.8887 (mtpp) cc_final: 0.8329 (ptpp) REVERT: B2 4 LYS cc_start: 0.8978 (tttp) cc_final: 0.8501 (tptp) REVERT: B3 2 GLU cc_start: 0.9223 (pm20) cc_final: 0.8928 (pm20) REVERT: B3 3 TYR cc_start: 0.9143 (t80) cc_final: 0.8572 (t80) REVERT: B4 2 LYS cc_start: 0.9163 (ptpp) cc_final: 0.8859 (ptpp) REVERT: B6 4 LYS cc_start: 0.9186 (tmtt) cc_final: 0.8745 (tmtt) REVERT: B7 2 GLU cc_start: 0.9252 (pm20) cc_final: 0.8908 (pm20) REVERT: B8 5 LYS cc_start: 0.8872 (mtmm) cc_final: 0.8662 (mtmm) REVERT: CA 5 LYS cc_start: 0.8653 (mmmt) cc_final: 0.8434 (mmmt) REVERT: CB 2 GLU cc_start: 0.9241 (pm20) cc_final: 0.8978 (pm20) REVERT: CD 2 GLU cc_start: 0.9122 (pm20) cc_final: 0.8828 (pp20) REVERT: CF 2 GLU cc_start: 0.9170 (pm20) cc_final: 0.8940 (pm20) REVERT: CF 4 GLU cc_start: 0.7814 (tm-30) cc_final: 0.7284 (tm-30) REVERT: CF 5 TYR cc_start: 0.7997 (m-10) cc_final: 0.7529 (m-10) REVERT: CH 2 GLU cc_start: 0.9165 (pm20) cc_final: 0.8760 (pm20) REVERT: CH 6 GLU cc_start: 0.8211 (tm-30) cc_final: 0.7745 (tm-30) REVERT: CJ 2 GLU cc_start: 0.9180 (pm20) cc_final: 0.8891 (pm20) REVERT: CJ 5 TYR cc_start: 0.8326 (OUTLIER) cc_final: 0.8049 (m-10) REVERT: CJ 7 TYR cc_start: 0.8589 (m-80) cc_final: 0.8248 (m-80) REVERT: CK 2 LYS cc_start: 0.9234 (mtpp) cc_final: 0.8882 (mtmm) REVERT: CK 5 LYS cc_start: 0.8457 (OUTLIER) cc_final: 0.8163 (mmtm) REVERT: CL 2 GLU cc_start: 0.9177 (pm20) cc_final: 0.8811 (pp20) REVERT: CN 2 GLU cc_start: 0.9184 (pm20) cc_final: 0.8726 (pp20) REVERT: CP 2 GLU cc_start: 0.9216 (pm20) cc_final: 0.8843 (pm20) REVERT: CP 7 TYR cc_start: 0.8594 (m-80) cc_final: 0.8159 (m-80) REVERT: CQ 2 LYS cc_start: 0.9491 (ptmm) cc_final: 0.8805 (ptmm) REVERT: CR 2 GLU cc_start: 0.9176 (pm20) cc_final: 0.8803 (pm20) REVERT: CR 7 TYR cc_start: 0.8597 (m-80) cc_final: 0.7947 (m-80) REVERT: CT 4 GLU cc_start: 0.8813 (tm-30) cc_final: 0.8123 (tm-30) REVERT: CT 5 TYR cc_start: 0.8437 (OUTLIER) cc_final: 0.8002 (m-80) REVERT: CU 2 LYS cc_start: 0.8895 (mtpp) cc_final: 0.8627 (mtmm) REVERT: CU 4 LYS cc_start: 0.9372 (tttm) cc_final: 0.8826 (tmmt) REVERT: CU 5 LYS cc_start: 0.8928 (mmmm) cc_final: 0.8610 (mppt) REVERT: CV 2 GLU cc_start: 0.8774 (pp20) cc_final: 0.7728 (pp20) REVERT: CW 4 LYS cc_start: 0.9440 (ttmm) cc_final: 0.8943 (tppt) REVERT: CX 2 GLU cc_start: 0.9256 (pm20) cc_final: 0.8419 (pp20) REVERT: CX 3 TYR cc_start: 0.9161 (t80) cc_final: 0.8818 (t80) REVERT: CX 4 GLU cc_start: 0.8255 (tm-30) cc_final: 0.7627 (tm-30) REVERT: CX 6 GLU cc_start: 0.8598 (tm-30) cc_final: 0.8202 (tm-30) REVERT: CY 6 LYS cc_start: 0.8401 (tptt) cc_final: 0.8145 (tptp) REVERT: CZ 2 GLU cc_start: 0.8867 (pp20) cc_final: 0.8583 (pp20) REVERT: CZ 7 TYR cc_start: 0.8563 (m-80) cc_final: 0.8098 (m-80) REVERT: C1 2 GLU cc_start: 0.9164 (pm20) cc_final: 0.8923 (pm20) REVERT: C2 4 LYS cc_start: 0.9339 (ttmm) cc_final: 0.8257 (tmmt) REVERT: C3 2 GLU cc_start: 0.9168 (pm20) cc_final: 0.8870 (pm20) REVERT: C3 3 TYR cc_start: 0.9267 (t80) cc_final: 0.8856 (t80) REVERT: C3 6 GLU cc_start: 0.8364 (tm-30) cc_final: 0.8066 (tm-30) REVERT: C4 2 LYS cc_start: 0.8959 (mtpp) cc_final: 0.8571 (mtmm) REVERT: C5 2 GLU cc_start: 0.8666 (pp20) cc_final: 0.8434 (pp20) REVERT: C5 7 TYR cc_start: 0.8642 (m-80) cc_final: 0.8364 (m-80) REVERT: C6 5 LYS cc_start: 0.9164 (mmmm) cc_final: 0.8933 (tppt) REVERT: C7 2 GLU cc_start: 0.9163 (pm20) cc_final: 0.8853 (pp20) REVERT: C7 7 TYR cc_start: 0.8666 (m-80) cc_final: 0.8339 (m-80) REVERT: C8 2 LYS cc_start: 0.8857 (mtpp) cc_final: 0.8584 (mtmm) REVERT: C8 5 LYS cc_start: 0.8722 (mtmm) cc_final: 0.7981 (mtmt) REVERT: C9 2 GLU cc_start: 0.9185 (pm20) cc_final: 0.8872 (pm20) REVERT: C9 4 GLU cc_start: 0.8303 (tm-30) cc_final: 0.7309 (tm-30) REVERT: DB 6 GLU cc_start: 0.8865 (tm-30) cc_final: 0.7898 (tm-30) REVERT: DC 4 LYS cc_start: 0.9140 (mtpp) cc_final: 0.8600 (tppt) REVERT: DD 2 GLU cc_start: 0.9120 (pm20) cc_final: 0.8354 (pm20) REVERT: DF 2 GLU cc_start: 0.8716 (pp20) cc_final: 0.8303 (pp20) REVERT: DF 5 TYR cc_start: 0.8285 (m-10) cc_final: 0.7988 (m-10) REVERT: DH 3 TYR cc_start: 0.9160 (t80) cc_final: 0.8313 (t80) REVERT: DH 6 GLU cc_start: 0.8561 (tm-30) cc_final: 0.8200 (tm-30) REVERT: DH 7 TYR cc_start: 0.8674 (m-80) cc_final: 0.8115 (m-80) REVERT: DJ 5 TYR cc_start: 0.8397 (OUTLIER) cc_final: 0.7253 (t80) REVERT: DJ 7 TYR cc_start: 0.8884 (m-80) cc_final: 0.7323 (m-80) REVERT: DL 2 GLU cc_start: 0.9250 (pm20) cc_final: 0.8989 (pp20) REVERT: DL 7 TYR cc_start: 0.8648 (m-80) cc_final: 0.8409 (m-10) REVERT: DN 4 GLU cc_start: 0.8402 (tm-30) cc_final: 0.7598 (tm-30) REVERT: DP 6 GLU cc_start: 0.8502 (tm-30) cc_final: 0.8191 (tm-30) REVERT: DR 2 GLU cc_start: 0.8901 (pp20) cc_final: 0.8635 (pp20) REVERT: DR 4 GLU cc_start: 0.8314 (tm-30) cc_final: 0.7823 (tm-30) REVERT: DR 6 GLU cc_start: 0.8602 (tm-30) cc_final: 0.8028 (tm-30) REVERT: DR 7 TYR cc_start: 0.8717 (m-80) cc_final: 0.8478 (m-10) REVERT: DT 2 GLU cc_start: 0.9208 (pm20) cc_final: 0.8193 (pp20) REVERT: DT 3 TYR cc_start: 0.8934 (t80) cc_final: 0.8033 (t80) REVERT: DU 2 LYS cc_start: 0.8969 (mtpp) cc_final: 0.8443 (mtmm) REVERT: DV 2 GLU cc_start: 0.8842 (pp20) cc_final: 0.7654 (pp20) REVERT: DV 4 GLU cc_start: 0.8371 (tm-30) cc_final: 0.7428 (tm-30) REVERT: DV 6 GLU cc_start: 0.8686 (tm-30) cc_final: 0.8238 (tm-30) REVERT: DX 2 GLU cc_start: 0.9179 (pm20) cc_final: 0.8827 (pm20) REVERT: DZ 2 GLU cc_start: 0.9244 (pm20) cc_final: 0.8983 (pm20) REVERT: DZ 7 TYR cc_start: 0.8646 (m-80) cc_final: 0.8180 (m-80) REVERT: D0 2 LYS cc_start: 0.9068 (OUTLIER) cc_final: 0.8444 (ptpp) REVERT: D0 5 LYS cc_start: 0.8520 (tppt) cc_final: 0.8128 (mptt) REVERT: D1 6 GLU cc_start: 0.8603 (tm-30) cc_final: 0.8290 (tm-30) REVERT: D1 7 TYR cc_start: 0.8764 (m-80) cc_final: 0.8418 (m-80) REVERT: D2 2 LYS cc_start: 0.9428 (tppt) cc_final: 0.8356 (tppt) REVERT: D3 2 GLU cc_start: 0.9097 (pm20) cc_final: 0.8669 (pm20) REVERT: D3 4 GLU cc_start: 0.8610 (tm-30) cc_final: 0.8071 (tm-30) REVERT: D3 5 TYR cc_start: 0.8206 (OUTLIER) cc_final: 0.7075 (m-80) REVERT: D4 2 LYS cc_start: 0.8872 (mtpp) cc_final: 0.7904 (ptpp) REVERT: D4 5 LYS cc_start: 0.8117 (OUTLIER) cc_final: 0.7412 (mppt) REVERT: D5 2 GLU cc_start: 0.9151 (pm20) cc_final: 0.8946 (pp20) REVERT: D5 5 TYR cc_start: 0.7938 (m-80) cc_final: 0.7694 (m-80) REVERT: D5 6 GLU cc_start: 0.8254 (tm-30) cc_final: 0.7883 (tm-30) REVERT: D7 2 GLU cc_start: 0.9038 (pm20) cc_final: 0.8672 (pm20) REVERT: D7 6 GLU cc_start: 0.8445 (tm-30) cc_final: 0.7598 (tm-30) REVERT: D7 7 TYR cc_start: 0.8632 (m-10) cc_final: 0.8248 (m-80) REVERT: D9 5 TYR cc_start: 0.8168 (OUTLIER) cc_final: 0.7070 (t80) REVERT: EB 7 TYR cc_start: 0.8443 (OUTLIER) cc_final: 0.8071 (m-80) REVERT: EC 2 LYS cc_start: 0.9007 (OUTLIER) cc_final: 0.8316 (ptpt) REVERT: EC 5 LYS cc_start: 0.8876 (mmmm) cc_final: 0.8543 (tppt) REVERT: ED 2 GLU cc_start: 0.8813 (pp20) cc_final: 0.8472 (pp20) REVERT: ED 4 GLU cc_start: 0.8391 (tm-30) cc_final: 0.7552 (tm-30) REVERT: ED 6 GLU cc_start: 0.8621 (tm-30) cc_final: 0.8347 (tm-30) REVERT: EE 2 LYS cc_start: 0.9041 (mtpp) cc_final: 0.8381 (ptpp) REVERT: EF 5 TYR cc_start: 0.8514 (m-10) cc_final: 0.7526 (m-80) REVERT: EF 6 GLU cc_start: 0.8792 (tm-30) cc_final: 0.7907 (tm-30) REVERT: EG 2 LYS cc_start: 0.8957 (mtpp) cc_final: 0.8212 (ptpp) REVERT: EH 2 GLU cc_start: 0.8910 (pp20) cc_final: 0.8637 (pp20) REVERT: EJ 2 GLU cc_start: 0.9191 (pm20) cc_final: 0.8766 (pm20) REVERT: EJ 4 GLU cc_start: 0.8066 (tm-30) cc_final: 0.7380 (tm-30) REVERT: EK 2 LYS cc_start: 0.8627 (ptpp) cc_final: 0.8023 (ptpt) REVERT: EL 6 GLU cc_start: 0.8516 (tm-30) cc_final: 0.8171 (tm-30) REVERT: EM 4 LYS cc_start: 0.9306 (ttmm) cc_final: 0.9065 (tttp) REVERT: EN 4 GLU cc_start: 0.8582 (tm-30) cc_final: 0.7746 (tm-30) REVERT: EP 2 GLU cc_start: 0.9161 (pm20) cc_final: 0.8814 (pm20) REVERT: EP 6 GLU cc_start: 0.8479 (tm-30) cc_final: 0.8275 (tm-30) REVERT: ER 2 GLU cc_start: 0.8875 (pp20) cc_final: 0.8440 (pp20) REVERT: ER 3 TYR cc_start: 0.9067 (t80) cc_final: 0.8669 (t80) REVERT: ER 7 TYR cc_start: 0.8769 (m-80) cc_final: 0.8498 (m-80) REVERT: ET 2 GLU cc_start: 0.9148 (pm20) cc_final: 0.8908 (pp20) REVERT: EV 2 GLU cc_start: 0.9147 (pm20) cc_final: 0.8878 (pm20) REVERT: EV 5 TYR cc_start: 0.8520 (m-10) cc_final: 0.8223 (m-80) REVERT: EV 6 GLU cc_start: 0.8680 (tm-30) cc_final: 0.8266 (tm-30) REVERT: EW 5 LYS cc_start: 0.8948 (mmmm) cc_final: 0.8606 (tppt) REVERT: EX 2 GLU cc_start: 0.9138 (pm20) cc_final: 0.8706 (pm20) REVERT: EY 5 LYS cc_start: 0.9082 (mmmm) cc_final: 0.8742 (tppt) REVERT: EY 6 LYS cc_start: 0.8297 (tptt) cc_final: 0.8096 (tptp) REVERT: EZ 2 GLU cc_start: 0.9072 (pm20) cc_final: 0.8722 (pm20) REVERT: E1 2 GLU cc_start: 0.9109 (pm20) cc_final: 0.8810 (pm20) REVERT: E1 4 GLU cc_start: 0.8452 (tm-30) cc_final: 0.7883 (tm-30) REVERT: E1 6 GLU cc_start: 0.8388 (tm-30) cc_final: 0.8012 (tm-30) REVERT: E3 2 GLU cc_start: 0.9077 (pp20) cc_final: 0.8501 (pp20) REVERT: E3 3 TYR cc_start: 0.8980 (t80) cc_final: 0.8357 (t80) REVERT: E4 4 LYS cc_start: 0.9381 (mtpp) cc_final: 0.9058 (tppt) REVERT: E5 6 GLU cc_start: 0.8824 (tm-30) cc_final: 0.7869 (tm-30) REVERT: E7 4 GLU cc_start: 0.8285 (tm-30) cc_final: 0.7780 (tm-30) outliers start: 67 outliers final: 26 residues processed: 884 average time/residue: 0.2437 time to fit residues: 286.7047 Evaluate side-chains 888 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 52 poor density : 836 time to evaluate : 0.670 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 5 LYS Chi-restraints excluded: chain E residue 5 LYS Chi-restraints excluded: chain J residue 5 TYR Chi-restraints excluded: chain V residue 7 TYR Chi-restraints excluded: chain W residue 5 LYS Chi-restraints excluded: chain 4 residue 4 LYS Chi-restraints excluded: chain a residue 5 LYS Chi-restraints excluded: chain p residue 5 TYR Chi-restraints excluded: chain s residue 5 LYS Chi-restraints excluded: chain s residue 6 LYS Chi-restraints excluded: chain AB residue 7 TYR Chi-restraints excluded: chain AI residue 5 LYS Chi-restraints excluded: chain AK residue 5 LYS Chi-restraints excluded: chain AR residue 7 TYR Chi-restraints excluded: chain AU residue 5 LYS Chi-restraints excluded: chain AX residue 5 TYR Chi-restraints excluded: chain A1 residue 5 TYR Chi-restraints excluded: chain BE residue 5 LYS Chi-restraints excluded: chain BI residue 6 LYS Chi-restraints excluded: chain BK residue 5 LYS Chi-restraints excluded: chain BO residue 5 LYS Chi-restraints excluded: chain BR residue 5 TYR Chi-restraints excluded: chain BW residue 4 LYS Chi-restraints excluded: chain B3 residue 4 GLU Chi-restraints excluded: chain B4 residue 5 LYS Chi-restraints excluded: chain B6 residue 2 LYS Chi-restraints excluded: chain B7 residue 5 TYR Chi-restraints excluded: chain CJ residue 5 TYR Chi-restraints excluded: chain CK residue 5 LYS Chi-restraints excluded: chain CM residue 2 LYS Chi-restraints excluded: chain CN residue 7 TYR Chi-restraints excluded: chain CT residue 5 TYR Chi-restraints excluded: chain CW residue 2 LYS Chi-restraints excluded: chain C1 residue 7 TYR Chi-restraints excluded: chain DE residue 2 LYS Chi-restraints excluded: chain DI residue 5 LYS Chi-restraints excluded: chain DJ residue 5 TYR Chi-restraints excluded: chain DW residue 2 LYS Chi-restraints excluded: chain DY residue 2 LYS Chi-restraints excluded: chain D0 residue 2 LYS Chi-restraints excluded: chain D2 residue 5 LYS Chi-restraints excluded: chain D3 residue 5 TYR Chi-restraints excluded: chain D4 residue 5 LYS Chi-restraints excluded: chain D7 residue 5 TYR Chi-restraints excluded: chain D9 residue 5 TYR Chi-restraints excluded: chain EB residue 7 TYR Chi-restraints excluded: chain EC residue 2 LYS Chi-restraints excluded: chain ED residue 5 TYR Chi-restraints excluded: chain EM residue 2 LYS Chi-restraints excluded: chain EM residue 5 LYS Chi-restraints excluded: chain EW residue 2 LYS Chi-restraints excluded: chain E5 residue 5 TYR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: [0] chunk 0 optimal weight: 0.8980 overall best weight: 0.8980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4081 r_free = 0.4081 target = 0.053341 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3849 r_free = 0.3849 target = 0.047550 restraints weight = 93551.396| |-----------------------------------------------------------------------------| r_work (start): 0.3858 rms_B_bonded: 3.73 r_work: 0.3671 rms_B_bonded: 4.09 restraints_weight: 0.5000 r_work (final): 0.3671 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8738 moved from start: 1.0268 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 22320 Z= 0.152 Angle : 0.729 8.916 29520 Z= 0.357 Chirality : 0.039 0.124 1440 Planarity : 0.003 0.024 2280 Dihedral : 12.385 53.773 2640 Min Nonbonded Distance : 2.310 Molprobity Statistics. All-atom Clashscore : 12.51 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.83 % Favored : 94.17 % Rotamer: Outliers : 3.68 % Allowed : 36.25 % Favored : 60.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -5.32 (0.15), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.05 (0.11), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.023 0.002 TYR x 3 Details of bonding type rmsd/Z covalent geometry : bond 0.00385 / 0.15 (22080) covalent geometry : angle 0.72923 / 0.36 (29520) Misc. bond : bond 0.00067 / 0.04 ( 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 948 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 895 time to evaluate : 0.638 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: B 7 LYS cc_start: 0.8343 (mtmm) cc_final: 0.7944 (pttm) REVERT: C 2 GLU cc_start: 0.9139 (pm20) cc_final: 0.8762 (pp20) REVERT: C 5 TYR cc_start: 0.8616 (m-10) cc_final: 0.8225 (m-10) REVERT: C 6 GLU cc_start: 0.7939 (mm-30) cc_final: 0.7733 (mm-30) REVERT: A 4 LYS cc_start: 0.5750 (pptt) cc_final: 0.4367 (pptt) REVERT: D 4 GLU cc_start: 0.7915 (tm-30) cc_final: 0.7651 (pm20) REVERT: E 5 LYS cc_start: 0.8514 (OUTLIER) cc_final: 0.8220 (mmtm) REVERT: E 7 LYS cc_start: 0.8946 (tppt) cc_final: 0.8460 (tmtt) REVERT: F 2 GLU cc_start: 0.8772 (pp20) cc_final: 0.8408 (pm20) REVERT: H 2 GLU cc_start: 0.9108 (pm20) cc_final: 0.8765 (pm20) REVERT: H 6 GLU cc_start: 0.8280 (mm-30) cc_final: 0.7747 (mm-30) REVERT: J 2 GLU cc_start: 0.9205 (pm20) cc_final: 0.8883 (pm20) REVERT: J 3 TYR cc_start: 0.9307 (t80) cc_final: 0.9058 (t80) REVERT: L 3 TYR cc_start: 0.8979 (t80) cc_final: 0.8568 (t80) REVERT: M 4 LYS cc_start: 0.9546 (tttm) cc_final: 0.9344 (ttpp) REVERT: P 2 GLU cc_start: 0.8979 (pm20) cc_final: 0.8318 (pp20) REVERT: Q 6 LYS cc_start: 0.8710 (tptp) cc_final: 0.8473 (tptp) REVERT: R 6 GLU cc_start: 0.8236 (tm-30) cc_final: 0.7890 (tm-30) REVERT: S 7 LYS cc_start: 0.8996 (tppt) cc_final: 0.8761 (tppt) REVERT: T 2 GLU cc_start: 0.9170 (pm20) cc_final: 0.8686 (pp20) REVERT: T 5 TYR cc_start: 0.8425 (m-10) cc_final: 0.7955 (m-10) REVERT: V 4 GLU cc_start: 0.7788 (tm-30) cc_final: 0.7312 (tm-30) REVERT: V 7 TYR cc_start: 0.8836 (m-80) cc_final: 0.8562 (m-80) REVERT: W 5 LYS cc_start: 0.8566 (OUTLIER) cc_final: 0.7720 (mtmm) REVERT: X 2 GLU cc_start: 0.9202 (pm20) cc_final: 0.8764 (pp20) REVERT: X 6 GLU cc_start: 0.8288 (mm-30) cc_final: 0.7921 (mm-30) REVERT: Z 6 GLU cc_start: 0.7870 (mm-30) cc_final: 0.6854 (mm-30) REVERT: 1 2 GLU cc_start: 0.8609 (pp20) cc_final: 0.8246 (pp20) REVERT: 1 5 TYR cc_start: 0.8393 (m-10) cc_final: 0.8121 (m-80) REVERT: 1 6 GLU cc_start: 0.8223 (mm-30) cc_final: 0.7621 (mm-30) REVERT: 3 2 GLU cc_start: 0.9078 (pm20) cc_final: 0.8692 (pm20) REVERT: 4 2 LYS cc_start: 0.9437 (pttp) cc_final: 0.9195 (pttp) REVERT: 4 4 LYS cc_start: 0.9582 (OUTLIER) cc_final: 0.9343 (mtpp) REVERT: 5 2 GLU cc_start: 0.9252 (pm20) cc_final: 0.8920 (pm20) REVERT: 5 3 TYR cc_start: 0.9214 (t80) cc_final: 0.8548 (t80) REVERT: 5 5 TYR cc_start: 0.8114 (m-10) cc_final: 0.7597 (m-10) REVERT: 5 6 GLU cc_start: 0.8171 (mm-30) cc_final: 0.7404 (mm-30) REVERT: 6 6 LYS cc_start: 0.8895 (mmmm) cc_final: 0.8617 (mmmm) REVERT: 7 3 TYR cc_start: 0.9114 (t80) cc_final: 0.8881 (t80) REVERT: 7 5 TYR cc_start: 0.7798 (m-10) cc_final: 0.7114 (m-10) REVERT: 7 6 GLU cc_start: 0.8141 (mm-30) cc_final: 0.7527 (mm-30) REVERT: 7 7 TYR cc_start: 0.8721 (m-80) cc_final: 0.7869 (m-80) REVERT: 9 4 GLU cc_start: 0.8629 (tm-30) cc_final: 0.7635 (tm-30) REVERT: 9 5 TYR cc_start: 0.8464 (m-80) cc_final: 0.7643 (m-80) REVERT: 9 6 GLU cc_start: 0.8155 (mm-30) cc_final: 0.7426 (mm-30) REVERT: a 5 LYS cc_start: 0.8387 (OUTLIER) cc_final: 0.8128 (mtmm) REVERT: a 6 LYS cc_start: 0.8822 (tptp) cc_final: 0.8531 (tptp) REVERT: b 2 GLU cc_start: 0.9139 (pm20) cc_final: 0.8904 (pm20) REVERT: b 5 TYR cc_start: 0.8382 (m-10) cc_final: 0.8135 (m-10) REVERT: b 6 GLU cc_start: 0.7781 (mm-30) cc_final: 0.7455 (mm-30) REVERT: c 7 LYS cc_start: 0.9211 (tppt) cc_final: 0.8948 (tppt) REVERT: d 3 TYR cc_start: 0.9041 (t80) cc_final: 0.8762 (t80) REVERT: d 4 GLU cc_start: 0.8197 (tm-30) cc_final: 0.7255 (tm-30) REVERT: d 6 GLU cc_start: 0.8599 (mm-30) cc_final: 0.8193 (mm-30) REVERT: f 2 GLU cc_start: 0.9246 (pm20) cc_final: 0.8611 (pp20) REVERT: f 6 GLU cc_start: 0.8229 (mm-30) cc_final: 0.7190 (mm-30) REVERT: g 6 LYS cc_start: 0.8854 (mtpp) cc_final: 0.8309 (mmmm) REVERT: h 2 GLU cc_start: 0.9156 (pm20) cc_final: 0.8694 (pm20) REVERT: h 4 GLU cc_start: 0.7792 (tm-30) cc_final: 0.6655 (tm-30) REVERT: j 4 GLU cc_start: 0.8166 (tm-30) cc_final: 0.6752 (tm-30) REVERT: j 6 GLU cc_start: 0.8150 (mm-30) cc_final: 0.7485 (mm-30) REVERT: l 6 GLU cc_start: 0.8524 (mm-30) cc_final: 0.8093 (mm-30) REVERT: n 4 GLU cc_start: 0.8412 (tm-30) cc_final: 0.7148 (tm-30) REVERT: n 6 GLU cc_start: 0.8268 (mm-30) cc_final: 0.7145 (mm-30) REVERT: o 2 LYS cc_start: 0.9296 (ptmm) cc_final: 0.8962 (ptmm) REVERT: p 3 TYR cc_start: 0.9212 (t80) cc_final: 0.8950 (t80) REVERT: p 6 GLU cc_start: 0.8565 (tm-30) cc_final: 0.8338 (tm-30) REVERT: q 6 LYS cc_start: 0.9136 (tptm) cc_final: 0.8854 (tptp) REVERT: q 7 LYS cc_start: 0.9288 (tppt) cc_final: 0.8996 (tppt) REVERT: s 5 LYS cc_start: 0.8496 (OUTLIER) cc_final: 0.8034 (mmtm) REVERT: s 6 LYS cc_start: 0.8982 (mmmt) cc_final: 0.8777 (mmmm) REVERT: t 7 TYR cc_start: 0.8722 (m-80) cc_final: 0.8485 (m-80) REVERT: v 4 GLU cc_start: 0.8593 (tm-30) cc_final: 0.8086 (tm-30) REVERT: v 5 TYR cc_start: 0.7783 (m-10) cc_final: 0.6742 (m-10) REVERT: v 6 GLU cc_start: 0.8225 (mm-30) cc_final: 0.7828 (mm-30) REVERT: w 7 LYS cc_start: 0.9527 (mmmt) cc_final: 0.9286 (mmtm) REVERT: x 4 GLU cc_start: 0.7747 (tm-30) cc_final: 0.6409 (tm-30) REVERT: x 6 GLU cc_start: 0.7613 (mm-30) cc_final: 0.6795 (mm-30) REVERT: z 4 GLU cc_start: 0.8544 (tm-30) cc_final: 0.7848 (tm-30) REVERT: AB 3 TYR cc_start: 0.9212 (t80) cc_final: 0.8908 (t80) REVERT: AB 6 GLU cc_start: 0.8072 (mm-30) cc_final: 0.7680 (mm-30) REVERT: AD 2 GLU cc_start: 0.9213 (pm20) cc_final: 0.8668 (pp20) REVERT: AD 6 GLU cc_start: 0.8436 (mm-30) cc_final: 0.8057 (mm-30) REVERT: AF 5 TYR cc_start: 0.8446 (m-10) cc_final: 0.7760 (m-10) REVERT: AF 6 GLU cc_start: 0.8396 (mm-30) cc_final: 0.7815 (mm-30) REVERT: AH 2 GLU cc_start: 0.9231 (pm20) cc_final: 0.8936 (pp20) REVERT: AH 5 TYR cc_start: 0.8413 (m-10) cc_final: 0.7955 (m-10) REVERT: AH 6 GLU cc_start: 0.8454 (mm-30) cc_final: 0.7584 (mm-30) REVERT: AI 5 LYS cc_start: 0.8457 (OUTLIER) cc_final: 0.8221 (mmtt) REVERT: AI 7 LYS cc_start: 0.9059 (tppt) cc_final: 0.8593 (tppt) REVERT: AJ 2 GLU cc_start: 0.9121 (pm20) cc_final: 0.8773 (pp20) REVERT: AJ 3 TYR cc_start: 0.9374 (t80) cc_final: 0.8862 (t80) REVERT: AJ 6 GLU cc_start: 0.8282 (mm-30) cc_final: 0.7651 (mm-30) REVERT: AL 2 GLU cc_start: 0.8948 (pm20) cc_final: 0.8475 (pp20) REVERT: AL 6 GLU cc_start: 0.8224 (mm-30) cc_final: 0.7824 (mm-30) REVERT: AM 6 LYS cc_start: 0.8549 (tptp) cc_final: 0.8247 (tptp) REVERT: AN 2 GLU cc_start: 0.9009 (pm20) cc_final: 0.8683 (pm20) REVERT: AN 3 TYR cc_start: 0.9038 (t80) cc_final: 0.8720 (t80) REVERT: AN 6 GLU cc_start: 0.8104 (mm-30) cc_final: 0.7084 (mm-30) REVERT: AO 6 LYS cc_start: 0.9124 (mtpp) cc_final: 0.8501 (mmmm) REVERT: AP 2 GLU cc_start: 0.9033 (pm20) cc_final: 0.8768 (pp20) REVERT: AP 4 GLU cc_start: 0.8370 (tm-30) cc_final: 0.7470 (tm-30) REVERT: AP 6 GLU cc_start: 0.8098 (mm-30) cc_final: 0.7697 (mm-30) REVERT: AQ 6 LYS cc_start: 0.8841 (tptp) cc_final: 0.8522 (tptp) REVERT: AR 5 TYR cc_start: 0.8313 (m-80) cc_final: 0.7534 (m-80) REVERT: AT 2 GLU cc_start: 0.9164 (pm20) cc_final: 0.8632 (pp20) REVERT: AT 3 TYR cc_start: 0.9000 (t80) cc_final: 0.8116 (t80) REVERT: AT 5 TYR cc_start: 0.8413 (m-80) cc_final: 0.7264 (m-10) REVERT: AT 6 GLU cc_start: 0.8254 (mm-30) cc_final: 0.7257 (mm-30) REVERT: AU 5 LYS cc_start: 0.8624 (OUTLIER) cc_final: 0.8121 (mtmm) REVERT: AV 2 GLU cc_start: 0.9092 (pm20) cc_final: 0.8405 (pm20) REVERT: AV 3 TYR cc_start: 0.9153 (t80) cc_final: 0.8555 (t80) REVERT: AV 4 GLU cc_start: 0.8712 (tm-30) cc_final: 0.7445 (tm-30) REVERT: AV 5 TYR cc_start: 0.7999 (m-80) cc_final: 0.7434 (m-80) REVERT: AX 2 GLU cc_start: 0.9179 (pm20) cc_final: 0.8833 (pm20) REVERT: AY 6 LYS cc_start: 0.9173 (tptp) cc_final: 0.8769 (tptp) REVERT: AZ 2 GLU cc_start: 0.9261 (pm20) cc_final: 0.8601 (pp20) REVERT: AZ 3 TYR cc_start: 0.8929 (t80) cc_final: 0.7954 (t80) REVERT: AZ 6 GLU cc_start: 0.8298 (mm-30) cc_final: 0.7611 (mm-30) REVERT: A0 6 LYS cc_start: 0.8595 (tptp) cc_final: 0.8274 (tptp) REVERT: A1 2 GLU cc_start: 0.9209 (pm20) cc_final: 0.8839 (pp20) REVERT: A1 3 TYR cc_start: 0.9024 (t80) cc_final: 0.8671 (t80) REVERT: A1 4 GLU cc_start: 0.8870 (tm-30) cc_final: 0.8631 (tm-30) REVERT: A1 5 TYR cc_start: 0.7909 (OUTLIER) cc_final: 0.7074 (t80) REVERT: A3 2 GLU cc_start: 0.8841 (pp20) cc_final: 0.8339 (pp20) REVERT: A3 4 GLU cc_start: 0.8426 (tm-30) cc_final: 0.7792 (tm-30) REVERT: A3 5 TYR cc_start: 0.8302 (m-80) cc_final: 0.8036 (m-80) REVERT: A4 7 LYS cc_start: 0.9161 (tppt) cc_final: 0.8852 (tppt) REVERT: A5 2 GLU cc_start: 0.9082 (pm20) cc_final: 0.8602 (pm20) REVERT: A5 3 TYR cc_start: 0.9104 (t80) cc_final: 0.8640 (t80) REVERT: A5 6 GLU cc_start: 0.8061 (mm-30) cc_final: 0.7784 (mm-30) REVERT: A6 2 LYS cc_start: 0.9496 (ptmm) cc_final: 0.9161 (ptmm) REVERT: A7 6 GLU cc_start: 0.8139 (mm-30) cc_final: 0.7557 (mm-30) REVERT: A9 2 GLU cc_start: 0.9024 (pm20) cc_final: 0.8680 (pp20) REVERT: A9 6 GLU cc_start: 0.8427 (mm-30) cc_final: 0.8000 (mm-30) REVERT: BB 2 GLU cc_start: 0.8572 (pp20) cc_final: 0.7420 (pp20) REVERT: BB 3 TYR cc_start: 0.8960 (t80) cc_final: 0.8013 (t80) REVERT: BB 6 GLU cc_start: 0.8215 (mm-30) cc_final: 0.7490 (mm-30) REVERT: BD 2 GLU cc_start: 0.9098 (pm20) cc_final: 0.8535 (pp20) REVERT: BD 5 TYR cc_start: 0.7887 (m-10) cc_final: 0.7415 (m-10) REVERT: BD 6 GLU cc_start: 0.8288 (mm-30) cc_final: 0.7435 (mm-30) REVERT: BF 2 GLU cc_start: 0.9169 (pm20) cc_final: 0.8781 (pm20) REVERT: BF 3 TYR cc_start: 0.9095 (t80) cc_final: 0.8005 (t80) REVERT: BF 6 GLU cc_start: 0.8315 (mm-30) cc_final: 0.7721 (mm-30) REVERT: BG 2 LYS cc_start: 0.9266 (ptmm) cc_final: 0.8949 (ptmm) REVERT: BH 6 GLU cc_start: 0.7738 (mm-30) cc_final: 0.7094 (mm-30) REVERT: BJ 2 GLU cc_start: 0.9113 (pm20) cc_final: 0.8804 (pp20) REVERT: BJ 6 GLU cc_start: 0.8356 (mm-30) cc_final: 0.7412 (mm-30) REVERT: BK 6 LYS cc_start: 0.8729 (tptp) cc_final: 0.8489 (tptp) REVERT: BK 7 LYS cc_start: 0.8848 (tppt) cc_final: 0.8608 (tppt) REVERT: BL 2 GLU cc_start: 0.9084 (pm20) cc_final: 0.8621 (pm20) REVERT: BL 3 TYR cc_start: 0.9145 (t80) cc_final: 0.8803 (t80) REVERT: BL 6 GLU cc_start: 0.8552 (mm-30) cc_final: 0.7991 (mm-30) REVERT: BM 2 LYS cc_start: 0.9445 (ptmm) cc_final: 0.9094 (ptmm) REVERT: BN 2 GLU cc_start: 0.9057 (pm20) cc_final: 0.8697 (pm20) REVERT: BN 4 GLU cc_start: 0.8274 (tm-30) cc_final: 0.6370 (tm-30) REVERT: BN 6 GLU cc_start: 0.8295 (mm-30) cc_final: 0.7419 (mm-30) REVERT: BO 6 LYS cc_start: 0.8959 (mtpp) cc_final: 0.8668 (mmmm) REVERT: BP 2 GLU cc_start: 0.9160 (pm20) cc_final: 0.8533 (pm20) REVERT: BP 3 TYR cc_start: 0.9074 (t80) cc_final: 0.8306 (t80) REVERT: BP 4 GLU cc_start: 0.8514 (tm-30) cc_final: 0.7590 (tm-30) REVERT: BP 6 GLU cc_start: 0.8222 (mm-30) cc_final: 0.7282 (mm-30) REVERT: BQ 6 LYS cc_start: 0.8530 (tptp) cc_final: 0.8321 (tptp) REVERT: BR 2 GLU cc_start: 0.9202 (pm20) cc_final: 0.8911 (pm20) REVERT: BR 3 TYR cc_start: 0.9002 (t80) cc_final: 0.8366 (t80) REVERT: BR 5 TYR cc_start: 0.8447 (OUTLIER) cc_final: 0.8055 (m-80) REVERT: BR 6 GLU cc_start: 0.8650 (tm-30) cc_final: 0.8430 (tm-30) REVERT: BR 7 TYR cc_start: 0.8518 (m-80) cc_final: 0.8188 (m-10) REVERT: BT 6 GLU cc_start: 0.8537 (mm-30) cc_final: 0.8207 (mm-30) REVERT: BU 5 LYS cc_start: 0.9167 (mttm) cc_final: 0.8533 (pttm) REVERT: BW 7 LYS cc_start: 0.8848 (tptm) cc_final: 0.8351 (pttm) REVERT: BX 7 TYR cc_start: 0.8492 (m-80) cc_final: 0.8215 (m-80) REVERT: B1 2 GLU cc_start: 0.9264 (pm20) cc_final: 0.8912 (pm20) REVERT: B1 7 TYR cc_start: 0.8822 (m-80) cc_final: 0.8597 (m-80) REVERT: B3 2 GLU cc_start: 0.9160 (pm20) cc_final: 0.8630 (pp20) REVERT: B3 3 TYR cc_start: 0.8734 (t80) cc_final: 0.7926 (t80) REVERT: B4 2 LYS cc_start: 0.8948 (ptpp) cc_final: 0.8211 (ptpp) REVERT: B5 2 GLU cc_start: 0.9182 (pm20) cc_final: 0.8579 (pp20) REVERT: B5 3 TYR cc_start: 0.9096 (t80) cc_final: 0.8653 (t80) REVERT: B8 2 LYS cc_start: 0.8985 (mtpp) cc_final: 0.8721 (ptpp) REVERT: B9 4 GLU cc_start: 0.8543 (tm-30) cc_final: 0.7500 (tm-30) REVERT: CB 2 GLU cc_start: 0.9159 (pm20) cc_final: 0.8854 (pm20) REVERT: CB 3 TYR cc_start: 0.8869 (t80) cc_final: 0.8564 (t80) REVERT: CB 5 TYR cc_start: 0.7998 (m-80) cc_final: 0.7458 (m-80) REVERT: CB 6 GLU cc_start: 0.7992 (tp30) cc_final: 0.7509 (mm-30) REVERT: CC 2 LYS cc_start: 0.8775 (ptpp) cc_final: 0.8255 (ptpp) REVERT: CC 4 LYS cc_start: 0.9232 (tttp) cc_final: 0.8795 (tptp) REVERT: CD 2 GLU cc_start: 0.9069 (pm20) cc_final: 0.8737 (pp20) REVERT: CD 3 TYR cc_start: 0.8951 (t80) cc_final: 0.8344 (t80) REVERT: CD 6 GLU cc_start: 0.8130 (tm-30) cc_final: 0.7362 (tm-30) REVERT: CE 5 LYS cc_start: 0.8588 (mmmm) cc_final: 0.8344 (mmmm) REVERT: CF 3 TYR cc_start: 0.9052 (t80) cc_final: 0.8597 (t80) REVERT: CG 2 LYS cc_start: 0.9379 (ptmm) cc_final: 0.8967 (ptmm) REVERT: CH 2 GLU cc_start: 0.9020 (pm20) cc_final: 0.8219 (pp20) REVERT: CH 4 GLU cc_start: 0.8530 (tm-30) cc_final: 0.7746 (tm-30) REVERT: CH 6 GLU cc_start: 0.8043 (tm-30) cc_final: 0.7679 (tm-30) REVERT: CJ 2 GLU cc_start: 0.9180 (pm20) cc_final: 0.8971 (pm20) REVERT: CJ 5 TYR cc_start: 0.7689 (OUTLIER) cc_final: 0.7476 (m-10) REVERT: CJ 6 GLU cc_start: 0.7948 (mm-30) cc_final: 0.7482 (mm-30) REVERT: CK 2 LYS cc_start: 0.9278 (mtpp) cc_final: 0.8668 (mtmm) REVERT: CK 5 LYS cc_start: 0.8476 (mppt) cc_final: 0.8008 (mmtt) REVERT: CL 2 GLU cc_start: 0.9112 (pm20) cc_final: 0.8774 (pp20) REVERT: CM 5 LYS cc_start: 0.8848 (mmmm) cc_final: 0.8440 (mmtm) REVERT: CN 2 GLU cc_start: 0.9090 (pm20) cc_final: 0.8701 (pp20) REVERT: CO 2 LYS cc_start: 0.9526 (ptmm) cc_final: 0.9235 (ptmm) REVERT: CP 2 GLU cc_start: 0.9091 (pm20) cc_final: 0.8784 (pp20) REVERT: CR 2 GLU cc_start: 0.9162 (pm20) cc_final: 0.8859 (pm20) REVERT: CR 7 TYR cc_start: 0.8671 (m-80) cc_final: 0.8336 (m-80) REVERT: CT 4 GLU cc_start: 0.8668 (tm-30) cc_final: 0.8199 (tm-30) REVERT: CT 5 TYR cc_start: 0.8477 (OUTLIER) cc_final: 0.7637 (m-80) REVERT: CT 6 GLU cc_start: 0.8374 (tm-30) cc_final: 0.7690 (tm-30) REVERT: CU 5 LYS cc_start: 0.8801 (mmmm) cc_final: 0.8417 (mptt) REVERT: CV 2 GLU cc_start: 0.8437 (pp20) cc_final: 0.7807 (pp20) REVERT: CV 3 TYR cc_start: 0.8991 (t80) cc_final: 0.8184 (t80) REVERT: CW 4 LYS cc_start: 0.9277 (ttmm) cc_final: 0.8895 (tppt) REVERT: CX 2 GLU cc_start: 0.9112 (pm20) cc_final: 0.8617 (pp20) REVERT: CX 4 GLU cc_start: 0.8021 (tm-30) cc_final: 0.7561 (tm-30) REVERT: CZ 2 GLU cc_start: 0.8514 (pp20) cc_final: 0.8104 (pp20) REVERT: C1 2 GLU cc_start: 0.9037 (pm20) cc_final: 0.8439 (pm20) REVERT: C1 4 GLU cc_start: 0.7224 (tm-30) cc_final: 0.6710 (tm-30) REVERT: C2 4 LYS cc_start: 0.9251 (ttmm) cc_final: 0.9032 (ttmm) REVERT: C3 2 GLU cc_start: 0.9105 (pm20) cc_final: 0.8869 (pm20) REVERT: C3 3 TYR cc_start: 0.9126 (t80) cc_final: 0.8074 (t80) REVERT: C3 5 TYR cc_start: 0.8038 (m-80) cc_final: 0.7610 (m-80) REVERT: C4 2 LYS cc_start: 0.9042 (mtpp) cc_final: 0.8349 (mtmm) REVERT: C4 5 LYS cc_start: 0.8845 (mmmm) cc_final: 0.8359 (mptt) REVERT: C5 2 GLU cc_start: 0.8584 (pp20) cc_final: 0.8017 (pp20) REVERT: C7 2 GLU cc_start: 0.9096 (pm20) cc_final: 0.8813 (pp20) REVERT: C7 4 GLU cc_start: 0.7519 (tm-30) cc_final: 0.6625 (tm-30) REVERT: C7 6 GLU cc_start: 0.7861 (mm-30) cc_final: 0.7347 (mm-30) REVERT: C8 2 LYS cc_start: 0.8933 (mtpp) cc_final: 0.8385 (ptpp) REVERT: C8 5 LYS cc_start: 0.8639 (mtmm) cc_final: 0.8095 (mtmt) REVERT: C9 2 GLU cc_start: 0.9029 (pm20) cc_final: 0.8775 (pp20) REVERT: C9 4 GLU cc_start: 0.8110 (tm-30) cc_final: 0.7876 (tm-30) REVERT: DB 4 GLU cc_start: 0.8010 (tm-30) cc_final: 0.7631 (tm-30) REVERT: DB 6 GLU cc_start: 0.8796 (tm-30) cc_final: 0.8180 (tm-30) REVERT: DC 4 LYS cc_start: 0.9064 (mtpp) cc_final: 0.8574 (tppt) REVERT: DD 2 GLU cc_start: 0.9067 (pm20) cc_final: 0.8130 (pp20) REVERT: DE 4 LYS cc_start: 0.9188 (mtpp) cc_final: 0.8911 (ttmm) REVERT: DF 2 GLU cc_start: 0.8229 (pp20) cc_final: 0.7756 (pp20) REVERT: DF 4 GLU cc_start: 0.8107 (tm-30) cc_final: 0.7107 (tm-30) REVERT: DF 5 TYR cc_start: 0.8220 (m-10) cc_final: 0.7650 (m-80) REVERT: DG 4 LYS cc_start: 0.9269 (ttmm) cc_final: 0.9012 (tttp) REVERT: DH 3 TYR cc_start: 0.9150 (t80) cc_final: 0.8345 (t80) REVERT: DH 7 TYR cc_start: 0.8774 (m-80) cc_final: 0.8324 (m-80) REVERT: DI 5 LYS cc_start: 0.7620 (OUTLIER) cc_final: 0.7199 (mmtm) REVERT: DJ 5 TYR cc_start: 0.8059 (OUTLIER) cc_final: 0.7272 (t80) REVERT: DK 2 LYS cc_start: 0.9059 (mtpp) cc_final: 0.8856 (mtmt) REVERT: DK 4 LYS cc_start: 0.9246 (mtpp) cc_final: 0.8971 (mtpp) REVERT: DL 2 GLU cc_start: 0.9134 (pm20) cc_final: 0.8629 (pp20) REVERT: DN 4 GLU cc_start: 0.8150 (tm-30) cc_final: 0.7704 (tm-30) REVERT: DO 4 LYS cc_start: 0.9143 (mtpp) cc_final: 0.8778 (mppt) REVERT: DP 2 GLU cc_start: 0.8999 (pm20) cc_final: 0.8648 (pp20) REVERT: DP 3 TYR cc_start: 0.8800 (t80) cc_final: 0.8179 (t80) REVERT: DP 6 GLU cc_start: 0.8419 (tm-30) cc_final: 0.8205 (tm-30) REVERT: DQ 2 LYS cc_start: 0.8981 (ptpp) cc_final: 0.7564 (ptpp) REVERT: DR 4 GLU cc_start: 0.8174 (tm-30) cc_final: 0.7655 (tm-30) REVERT: DR 6 GLU cc_start: 0.8487 (tm-30) cc_final: 0.7985 (tm-30) REVERT: DS 2 LYS cc_start: 0.9343 (ptmm) cc_final: 0.8720 (ptpp) REVERT: DS 5 LYS cc_start: 0.8366 (mttp) cc_final: 0.8095 (mppt) REVERT: DT 2 GLU cc_start: 0.9229 (pm20) cc_final: 0.8861 (pp20) REVERT: DT 3 TYR cc_start: 0.8903 (t80) cc_final: 0.8064 (t80) REVERT: DV 2 GLU cc_start: 0.8488 (pp20) cc_final: 0.7439 (pp20) REVERT: DV 4 GLU cc_start: 0.8239 (tm-30) cc_final: 0.7380 (tm-30) REVERT: DV 6 GLU cc_start: 0.8461 (tm-30) cc_final: 0.8075 (tm-30) REVERT: DX 2 GLU cc_start: 0.9104 (pm20) cc_final: 0.8538 (pm20) REVERT: DX 7 TYR cc_start: 0.8575 (OUTLIER) cc_final: 0.8305 (m-80) REVERT: DZ 2 GLU cc_start: 0.9117 (pm20) cc_final: 0.8656 (pp20) REVERT: DZ 3 TYR cc_start: 0.9213 (t80) cc_final: 0.8887 (t80) REVERT: D0 2 LYS cc_start: 0.9156 (OUTLIER) cc_final: 0.8354 (ptpp) REVERT: D0 5 LYS cc_start: 0.8306 (tppt) cc_final: 0.7961 (mptt) REVERT: D1 3 TYR cc_start: 0.8880 (t80) cc_final: 0.8263 (t80) REVERT: D1 7 TYR cc_start: 0.8810 (m-80) cc_final: 0.8546 (m-80) REVERT: D2 2 LYS cc_start: 0.9414 (tppt) cc_final: 0.9198 (tppt) REVERT: D3 2 GLU cc_start: 0.9014 (pm20) cc_final: 0.8718 (pm20) REVERT: D3 3 TYR cc_start: 0.9425 (t80) cc_final: 0.9220 (t80) REVERT: D3 4 GLU cc_start: 0.8598 (tm-30) cc_final: 0.8185 (tm-30) REVERT: D3 5 TYR cc_start: 0.7913 (OUTLIER) cc_final: 0.7376 (m-10) REVERT: D4 5 LYS cc_start: 0.8028 (mtmm) cc_final: 0.7684 (mtmm) REVERT: D5 2 GLU cc_start: 0.9117 (pm20) cc_final: 0.8823 (pp20) REVERT: D5 3 TYR cc_start: 0.8709 (t80) cc_final: 0.8277 (t80) REVERT: D6 4 LYS cc_start: 0.8756 (mtpp) cc_final: 0.8104 (tttp) REVERT: D7 2 GLU cc_start: 0.8987 (pm20) cc_final: 0.8581 (pm20) REVERT: D7 6 GLU cc_start: 0.8450 (tm-30) cc_final: 0.7757 (tm-30) REVERT: D7 7 TYR cc_start: 0.8805 (m-10) cc_final: 0.8278 (m-10) REVERT: D8 5 LYS cc_start: 0.9195 (mtpp) cc_final: 0.8658 (mtmm) REVERT: D9 5 TYR cc_start: 0.8072 (OUTLIER) cc_final: 0.7146 (t80) REVERT: EA 2 LYS cc_start: 0.9380 (ptmm) cc_final: 0.8672 (ptmt) REVERT: EA 5 LYS cc_start: 0.8165 (mmmm) cc_final: 0.7942 (mmmm) REVERT: EB 4 GLU cc_start: 0.8013 (tm-30) cc_final: 0.7097 (tm-30) REVERT: EB 6 GLU cc_start: 0.8027 (mm-30) cc_final: 0.7438 (mm-30) REVERT: EC 2 LYS cc_start: 0.9097 (OUTLIER) cc_final: 0.8302 (ptpp) REVERT: EC 5 LYS cc_start: 0.8819 (mmmm) cc_final: 0.8471 (tppt) REVERT: ED 4 GLU cc_start: 0.8213 (tm-30) cc_final: 0.7212 (tm-30) REVERT: ED 6 GLU cc_start: 0.8263 (tm-30) cc_final: 0.7985 (tp30) REVERT: EE 2 LYS cc_start: 0.8898 (mtpp) cc_final: 0.8449 (ptpp) REVERT: EF 2 GLU cc_start: 0.8779 (pp20) cc_final: 0.8551 (pp20) REVERT: EF 5 TYR cc_start: 0.8357 (m-10) cc_final: 0.7364 (m-80) REVERT: EF 6 GLU cc_start: 0.8708 (tm-30) cc_final: 0.7664 (tm-30) REVERT: EG 2 LYS cc_start: 0.8723 (mtpp) cc_final: 0.8339 (ptpp) REVERT: EH 2 GLU cc_start: 0.8674 (pp20) cc_final: 0.8092 (tm-30) REVERT: EI 6 LYS cc_start: 0.8517 (mtpp) cc_final: 0.8193 (tptp) REVERT: EJ 2 GLU cc_start: 0.9118 (pm20) cc_final: 0.7941 (pm20) REVERT: EJ 4 GLU cc_start: 0.7891 (tm-30) cc_final: 0.7253 (tm-30) REVERT: EJ 5 TYR cc_start: 0.7691 (m-10) cc_final: 0.7281 (m-10) REVERT: EK 2 LYS cc_start: 0.8802 (ptpp) cc_final: 0.8057 (ptpt) REVERT: EK 6 LYS cc_start: 0.8419 (tptp) cc_final: 0.8153 (tptp) REVERT: EL 6 GLU cc_start: 0.8515 (tm-30) cc_final: 0.7913 (tm-30) REVERT: EM 4 LYS cc_start: 0.9243 (ttmm) cc_final: 0.8885 (tttp) REVERT: EN 4 GLU cc_start: 0.8459 (tm-30) cc_final: 0.7447 (tm-30) REVERT: EP 2 GLU cc_start: 0.9052 (pm20) cc_final: 0.8782 (pm20) REVERT: EP 5 TYR cc_start: 0.8354 (m-80) cc_final: 0.7869 (m-80) REVERT: EQ 4 LYS cc_start: 0.9109 (tttp) cc_final: 0.8792 (ptmm) REVERT: ER 2 GLU cc_start: 0.8556 (pp20) cc_final: 0.8045 (pp20) REVERT: ER 7 TYR cc_start: 0.8711 (m-80) cc_final: 0.8506 (m-80) REVERT: ES 5 LYS cc_start: 0.8178 (mmmm) cc_final: 0.7684 (mmmm) REVERT: ET 2 GLU cc_start: 0.9087 (pm20) cc_final: 0.8820 (pp20) REVERT: EU 4 LYS cc_start: 0.9288 (ttmm) cc_final: 0.8282 (tmmt) REVERT: EV 2 GLU cc_start: 0.9102 (pm20) cc_final: 0.8779 (pm20) REVERT: EV 5 TYR cc_start: 0.8404 (m-10) cc_final: 0.8157 (m-80) REVERT: EW 5 LYS cc_start: 0.8694 (mmmm) cc_final: 0.8431 (tppt) REVERT: EX 2 GLU cc_start: 0.9069 (pm20) cc_final: 0.8649 (pm20) REVERT: EX 3 TYR cc_start: 0.9280 (t80) cc_final: 0.9069 (t80) REVERT: EX 6 GLU cc_start: 0.8238 (tp30) cc_final: 0.8012 (tp30) REVERT: EY 4 LYS cc_start: 0.9341 (ttmm) cc_final: 0.9040 (tmtt) REVERT: EY 5 LYS cc_start: 0.8926 (mmmm) cc_final: 0.8500 (mppt) REVERT: EZ 2 GLU cc_start: 0.8947 (pm20) cc_final: 0.8473 (pm20) REVERT: EZ 6 GLU cc_start: 0.8278 (tm-30) cc_final: 0.7830 (tm-30) REVERT: E1 2 GLU cc_start: 0.9146 (pm20) cc_final: 0.8857 (pm20) REVERT: E1 3 TYR cc_start: 0.8665 (t80) cc_final: 0.8135 (t80) REVERT: E1 4 GLU cc_start: 0.8393 (tm-30) cc_final: 0.7833 (tm-30) REVERT: E1 6 GLU cc_start: 0.8114 (tm-30) cc_final: 0.7811 (tm-30) REVERT: E3 2 GLU cc_start: 0.8982 (pp20) cc_final: 0.8530 (pp20) REVERT: E3 3 TYR cc_start: 0.8901 (t80) cc_final: 0.8004 (t80) REVERT: E4 2 LYS cc_start: 0.9365 (ptmm) cc_final: 0.8907 (tptt) REVERT: E4 4 LYS cc_start: 0.9421 (mtpp) cc_final: 0.9000 (tppt) REVERT: E5 6 GLU cc_start: 0.8719 (tm-30) cc_final: 0.8208 (tm-30) REVERT: E6 5 LYS cc_start: 0.4559 (OUTLIER) cc_final: 0.4224 (pttm) outliers start: 53 outliers final: 19 residues processed: 907 average time/residue: 0.2423 time to fit residues: 292.5341 Evaluate side-chains 900 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 38 poor density : 862 time to evaluate : 0.446 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 5 LYS Chi-restraints excluded: chain J residue 5 TYR Chi-restraints excluded: chain W residue 5 LYS Chi-restraints excluded: chain 4 residue 4 LYS Chi-restraints excluded: chain a residue 5 LYS Chi-restraints excluded: chain p residue 5 TYR Chi-restraints excluded: chain s residue 5 LYS Chi-restraints excluded: chain AB residue 7 TYR Chi-restraints excluded: chain AI residue 5 LYS Chi-restraints excluded: chain AR residue 7 TYR Chi-restraints excluded: chain AU residue 5 LYS Chi-restraints excluded: chain AX residue 5 TYR Chi-restraints excluded: chain A1 residue 5 TYR Chi-restraints excluded: chain BI residue 6 LYS Chi-restraints excluded: chain BL residue 7 TYR Chi-restraints excluded: chain BR residue 5 TYR Chi-restraints excluded: chain BW residue 4 LYS Chi-restraints excluded: chain B2 residue 2 LYS Chi-restraints excluded: chain B7 residue 5 TYR Chi-restraints excluded: chain CJ residue 5 TYR Chi-restraints excluded: chain CN residue 7 TYR Chi-restraints excluded: chain CS residue 2 LYS Chi-restraints excluded: chain CT residue 5 TYR Chi-restraints excluded: chain CW residue 2 LYS Chi-restraints excluded: chain DE residue 2 LYS Chi-restraints excluded: chain DI residue 5 LYS Chi-restraints excluded: chain DJ residue 5 TYR Chi-restraints excluded: chain DU residue 5 LYS Chi-restraints excluded: chain DW residue 2 LYS Chi-restraints excluded: chain DX residue 7 TYR Chi-restraints excluded: chain D0 residue 2 LYS Chi-restraints excluded: chain D3 residue 5 TYR Chi-restraints excluded: chain D7 residue 5 TYR Chi-restraints excluded: chain D9 residue 5 TYR Chi-restraints excluded: chain EC residue 2 LYS Chi-restraints excluded: chain E1 residue 5 TYR Chi-restraints excluded: chain E5 residue 5 TYR Chi-restraints excluded: chain E6 residue 5 LYS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: [0] chunk 0 optimal weight: 6.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3924 r_free = 0.3924 target = 0.050314 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3727 r_free = 0.3727 target = 0.045604 restraints weight = 100787.903| |-----------------------------------------------------------------------------| r_work (start): 0.3727 rms_B_bonded: 3.34 r_work: 0.3555 rms_B_bonded: 3.72 restraints_weight: 0.5000 r_work (final): 0.3555 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8799 moved from start: 1.0652 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.014 0.061 22320 Z= 0.641 Angle : 1.042 10.108 29520 Z= 0.488 Chirality : 0.050 0.145 1440 Planarity : 0.004 0.021 2280 Dihedral : 16.862 68.325 2640 Min Nonbonded Distance : 2.246 Molprobity Statistics. All-atom Clashscore : 22.56 Ramachandran Plot: Outliers : 0.00 % Allowed : 16.88 % Favored : 83.12 % Rotamer: Outliers : 4.65 % Allowed : 36.53 % Favored : 58.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -5.38 (0.16), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.09 (0.12), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.041 0.004 TYR 3 3 Details of bonding type rmsd/Z covalent geometry : bond 0.01419 / 0.64 (22080) covalent geometry : angle 1.04157 / 0.49 (29520) Misc. bond : bond 0.00096 / 0.05 ( 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 917 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 67 poor density : 850 time to evaluate : 0.690 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: C 2 GLU cc_start: 0.9268 (pm20) cc_final: 0.8974 (pp20) REVERT: C 6 GLU cc_start: 0.8195 (mm-30) cc_final: 0.7852 (mm-30) REVERT: E 5 LYS cc_start: 0.8766 (OUTLIER) cc_final: 0.8252 (mmtm) REVERT: F 2 GLU cc_start: 0.8871 (pp20) cc_final: 0.8648 (pp20) REVERT: H 2 GLU cc_start: 0.9213 (pm20) cc_final: 0.8791 (pm20) REVERT: H 6 GLU cc_start: 0.8383 (mm-30) cc_final: 0.7842 (mm-30) REVERT: I 7 LYS cc_start: 0.9412 (tppt) cc_final: 0.9179 (tppt) REVERT: J 2 GLU cc_start: 0.9227 (pm20) cc_final: 0.8879 (pm20) REVERT: J 5 TYR cc_start: 0.8054 (OUTLIER) cc_final: 0.7407 (t80) REVERT: K 7 LYS cc_start: 0.9368 (tppt) cc_final: 0.9165 (tppt) REVERT: L 3 TYR cc_start: 0.9084 (t80) cc_final: 0.8839 (t80) REVERT: P 2 GLU cc_start: 0.9089 (pm20) cc_final: 0.8862 (pp20) REVERT: Q 6 LYS cc_start: 0.8952 (tptp) cc_final: 0.8626 (tptp) REVERT: R 6 GLU cc_start: 0.8495 (tm-30) cc_final: 0.7431 (tm-30) REVERT: T 2 GLU cc_start: 0.9234 (pm20) cc_final: 0.8837 (pp20) REVERT: V 3 TYR cc_start: 0.9187 (t80) cc_final: 0.8949 (t80) REVERT: V 6 GLU cc_start: 0.8537 (mm-30) cc_final: 0.8215 (mm-30) REVERT: V 7 TYR cc_start: 0.8920 (OUTLIER) cc_final: 0.8461 (m-80) REVERT: W 5 LYS cc_start: 0.8809 (OUTLIER) cc_final: 0.7920 (mtmm) REVERT: X 2 GLU cc_start: 0.9248 (pm20) cc_final: 0.8989 (pp20) REVERT: X 5 TYR cc_start: 0.8290 (m-10) cc_final: 0.8072 (m-10) REVERT: X 6 GLU cc_start: 0.8228 (mm-30) cc_final: 0.7601 (mm-30) REVERT: Y 6 LYS cc_start: 0.8824 (tptp) cc_final: 0.8287 (tptp) REVERT: Z 6 GLU cc_start: 0.8122 (mm-30) cc_final: 0.7549 (mm-30) REVERT: 0 5 LYS cc_start: 0.8850 (OUTLIER) cc_final: 0.8142 (mtmm) REVERT: 1 2 GLU cc_start: 0.8826 (pp20) cc_final: 0.8344 (pp20) REVERT: 1 6 GLU cc_start: 0.8253 (mm-30) cc_final: 0.7556 (mm-30) REVERT: 3 2 GLU cc_start: 0.9196 (pm20) cc_final: 0.8870 (pm20) REVERT: 5 5 TYR cc_start: 0.8180 (m-10) cc_final: 0.7865 (m-10) REVERT: 5 6 GLU cc_start: 0.8110 (mm-30) cc_final: 0.7533 (mm-30) REVERT: 6 7 LYS cc_start: 0.9323 (tppt) cc_final: 0.8872 (tppt) REVERT: 7 5 TYR cc_start: 0.7893 (m-10) cc_final: 0.7368 (m-10) REVERT: 7 6 GLU cc_start: 0.8146 (mm-30) cc_final: 0.7747 (mm-30) REVERT: 7 7 TYR cc_start: 0.8692 (m-80) cc_final: 0.7810 (m-80) REVERT: 8 7 LYS cc_start: 0.8636 (mtmt) cc_final: 0.8203 (ptpp) REVERT: 9 4 GLU cc_start: 0.8714 (tm-30) cc_final: 0.7794 (tm-30) REVERT: 9 5 TYR cc_start: 0.8711 (m-80) cc_final: 0.8265 (m-80) REVERT: 9 6 GLU cc_start: 0.8320 (mm-30) cc_final: 0.7994 (mm-30) REVERT: a 5 LYS cc_start: 0.8742 (OUTLIER) cc_final: 0.8118 (mmtm) REVERT: a 6 LYS cc_start: 0.9020 (tptp) cc_final: 0.8723 (tptp) REVERT: c 7 LYS cc_start: 0.9325 (tppt) cc_final: 0.9067 (tppt) REVERT: d 2 GLU cc_start: 0.9147 (pm20) cc_final: 0.8899 (pp20) REVERT: d 3 TYR cc_start: 0.9106 (t80) cc_final: 0.8742 (t80) REVERT: d 6 GLU cc_start: 0.8500 (mm-30) cc_final: 0.8180 (mm-30) REVERT: f 2 GLU cc_start: 0.9260 (pm20) cc_final: 0.8914 (pp20) REVERT: f 6 GLU cc_start: 0.8035 (mm-30) cc_final: 0.7062 (mm-30) REVERT: g 5 LYS cc_start: 0.8531 (OUTLIER) cc_final: 0.8039 (mtmm) REVERT: g 6 LYS cc_start: 0.9023 (mtpp) cc_final: 0.8773 (mtpp) REVERT: h 2 GLU cc_start: 0.9198 (pm20) cc_final: 0.8954 (pm20) REVERT: j 6 GLU cc_start: 0.7882 (mm-30) cc_final: 0.7347 (mm-30) REVERT: l 6 GLU cc_start: 0.8540 (mm-30) cc_final: 0.8117 (mm-30) REVERT: n 2 GLU cc_start: 0.9203 (pm20) cc_final: 0.8981 (pm20) REVERT: n 6 GLU cc_start: 0.8140 (mm-30) cc_final: 0.7610 (mm-30) REVERT: o 2 LYS cc_start: 0.9324 (ptmm) cc_final: 0.8924 (ptmm) REVERT: p 6 GLU cc_start: 0.8744 (tm-30) cc_final: 0.8495 (tm-30) REVERT: q 6 LYS cc_start: 0.9227 (tptm) cc_final: 0.8879 (tptp) REVERT: q 7 LYS cc_start: 0.9294 (tppt) cc_final: 0.9091 (tppt) REVERT: s 5 LYS cc_start: 0.8549 (OUTLIER) cc_final: 0.7982 (mmtm) REVERT: v 4 GLU cc_start: 0.8660 (tm-30) cc_final: 0.7695 (tm-30) REVERT: w 7 LYS cc_start: 0.9576 (mmmt) cc_final: 0.9374 (mmtm) REVERT: x 4 GLU cc_start: 0.8093 (tm-30) cc_final: 0.7199 (tm-30) REVERT: x 6 GLU cc_start: 0.7880 (mm-30) cc_final: 0.7293 (mm-30) REVERT: z 5 TYR cc_start: 0.8397 (OUTLIER) cc_final: 0.7813 (t80) REVERT: AA 6 LYS cc_start: 0.8881 (tptp) cc_final: 0.8585 (tptp) REVERT: AB 6 GLU cc_start: 0.8131 (mm-30) cc_final: 0.7840 (mm-30) REVERT: AC 6 LYS cc_start: 0.8952 (tptp) cc_final: 0.8525 (tptp) REVERT: AD 2 GLU cc_start: 0.9243 (pm20) cc_final: 0.8906 (pm20) REVERT: AD 6 GLU cc_start: 0.8431 (mm-30) cc_final: 0.8020 (mm-30) REVERT: AF 5 TYR cc_start: 0.8387 (m-10) cc_final: 0.7717 (m-10) REVERT: AF 6 GLU cc_start: 0.8496 (mm-30) cc_final: 0.7974 (mm-30) REVERT: AG 6 LYS cc_start: 0.8918 (tptp) cc_final: 0.8532 (tptp) REVERT: AH 2 GLU cc_start: 0.9235 (pm20) cc_final: 0.8957 (pm20) REVERT: AH 5 TYR cc_start: 0.8510 (m-10) cc_final: 0.7997 (m-10) REVERT: AH 6 GLU cc_start: 0.8373 (mm-30) cc_final: 0.7271 (mm-30) REVERT: AI 7 LYS cc_start: 0.9087 (tppt) cc_final: 0.8865 (tppt) REVERT: AJ 6 GLU cc_start: 0.8352 (mm-30) cc_final: 0.7905 (mm-30) REVERT: AL 2 GLU cc_start: 0.9073 (pm20) cc_final: 0.8654 (pp20) REVERT: AL 6 GLU cc_start: 0.8249 (mm-30) cc_final: 0.7630 (mm-30) REVERT: AN 6 GLU cc_start: 0.8256 (mm-30) cc_final: 0.7405 (mm-30) REVERT: AO 6 LYS cc_start: 0.9274 (mtpp) cc_final: 0.8932 (mtpp) REVERT: AP 2 GLU cc_start: 0.9172 (pm20) cc_final: 0.8868 (pp20) REVERT: AP 6 GLU cc_start: 0.8049 (mm-30) cc_final: 0.7601 (mm-30) REVERT: AQ 6 LYS cc_start: 0.9052 (tptp) cc_final: 0.8798 (tptp) REVERT: AR 5 TYR cc_start: 0.8292 (m-80) cc_final: 0.7826 (m-80) REVERT: AR 6 GLU cc_start: 0.7554 (mm-30) cc_final: 0.7092 (mm-30) REVERT: AT 2 GLU cc_start: 0.9237 (pm20) cc_final: 0.8791 (pp20) REVERT: AT 5 TYR cc_start: 0.8514 (m-80) cc_final: 0.7925 (m-10) REVERT: AT 6 GLU cc_start: 0.8056 (mm-30) cc_final: 0.7383 (mm-30) REVERT: AU 5 LYS cc_start: 0.8663 (OUTLIER) cc_final: 0.8066 (mtmm) REVERT: AV 2 GLU cc_start: 0.9157 (pm20) cc_final: 0.8502 (pm20) REVERT: AV 3 TYR cc_start: 0.9119 (t80) cc_final: 0.8556 (t80) REVERT: AV 5 TYR cc_start: 0.8302 (m-80) cc_final: 0.7584 (m-80) REVERT: AV 6 GLU cc_start: 0.8036 (mm-30) cc_final: 0.7289 (mm-30) REVERT: AX 2 GLU cc_start: 0.9232 (pm20) cc_final: 0.8845 (pm20) REVERT: AX 5 TYR cc_start: 0.8628 (OUTLIER) cc_final: 0.7523 (t80) REVERT: AX 6 GLU cc_start: 0.8556 (mm-30) cc_final: 0.8206 (mm-30) REVERT: AY 6 LYS cc_start: 0.9256 (tptp) cc_final: 0.8927 (tptp) REVERT: AZ 2 GLU cc_start: 0.9215 (pm20) cc_final: 0.8888 (pp20) REVERT: AZ 6 GLU cc_start: 0.8199 (mm-30) cc_final: 0.7736 (mm-30) REVERT: A0 6 LYS cc_start: 0.8814 (tptp) cc_final: 0.8541 (tptp) REVERT: A1 2 GLU cc_start: 0.9205 (pm20) cc_final: 0.8910 (pp20) REVERT: A1 5 TYR cc_start: 0.8255 (OUTLIER) cc_final: 0.7375 (t80) REVERT: A3 2 GLU cc_start: 0.8912 (pp20) cc_final: 0.8335 (pp20) REVERT: A3 5 TYR cc_start: 0.8559 (m-80) cc_final: 0.8209 (m-80) REVERT: A4 7 LYS cc_start: 0.9253 (tppt) cc_final: 0.9034 (tppt) REVERT: A5 2 GLU cc_start: 0.9089 (pm20) cc_final: 0.8628 (pm20) REVERT: A5 3 TYR cc_start: 0.9082 (t80) cc_final: 0.8602 (t80) REVERT: A5 5 TYR cc_start: 0.8460 (m-10) cc_final: 0.8078 (m-10) REVERT: A5 6 GLU cc_start: 0.8172 (mm-30) cc_final: 0.7860 (mm-30) REVERT: A7 6 GLU cc_start: 0.8257 (mm-30) cc_final: 0.7661 (mm-30) REVERT: A9 2 GLU cc_start: 0.9138 (pm20) cc_final: 0.8905 (pm20) REVERT: A9 6 GLU cc_start: 0.8405 (mm-30) cc_final: 0.7901 (mm-30) REVERT: BA 6 LYS cc_start: 0.8881 (tptp) cc_final: 0.8462 (tptp) REVERT: BB 2 GLU cc_start: 0.8743 (pp20) cc_final: 0.8006 (pp20) REVERT: BB 3 TYR cc_start: 0.9121 (t80) cc_final: 0.8081 (t80) REVERT: BB 6 GLU cc_start: 0.8258 (mm-30) cc_final: 0.7527 (mm-30) REVERT: BD 2 GLU cc_start: 0.9157 (pm20) cc_final: 0.8604 (pp20) REVERT: BD 5 TYR cc_start: 0.8253 (m-10) cc_final: 0.7661 (m-10) REVERT: BD 6 GLU cc_start: 0.8338 (mm-30) cc_final: 0.7320 (mm-30) REVERT: BF 2 GLU cc_start: 0.9232 (pm20) cc_final: 0.8581 (pp20) REVERT: BF 6 GLU cc_start: 0.8336 (mm-30) cc_final: 0.7795 (mm-30) REVERT: BG 7 LYS cc_start: 0.9053 (tmmt) cc_final: 0.8698 (tmmt) REVERT: BH 6 GLU cc_start: 0.8032 (mm-30) cc_final: 0.7349 (mm-30) REVERT: BJ 6 GLU cc_start: 0.8449 (mm-30) cc_final: 0.7628 (mm-30) REVERT: BL 2 GLU cc_start: 0.9161 (pm20) cc_final: 0.8630 (pp20) REVERT: BL 3 TYR cc_start: 0.9356 (t80) cc_final: 0.9093 (t80) REVERT: BL 6 GLU cc_start: 0.8664 (mm-30) cc_final: 0.8274 (mm-30) REVERT: BN 2 GLU cc_start: 0.9151 (pm20) cc_final: 0.8751 (pm20) REVERT: BN 6 GLU cc_start: 0.8162 (mm-30) cc_final: 0.7673 (mm-30) REVERT: BO 5 LYS cc_start: 0.8604 (OUTLIER) cc_final: 0.7981 (mtmm) REVERT: BO 6 LYS cc_start: 0.9045 (mtpp) cc_final: 0.8804 (mmmm) REVERT: BP 2 GLU cc_start: 0.9162 (pm20) cc_final: 0.8690 (pm20) REVERT: BP 4 GLU cc_start: 0.8250 (tm-30) cc_final: 0.7599 (tm-30) REVERT: BP 6 GLU cc_start: 0.7994 (mm-30) cc_final: 0.7375 (mm-30) REVERT: BP 7 TYR cc_start: 0.8910 (m-80) cc_final: 0.8619 (m-80) REVERT: BR 2 GLU cc_start: 0.9290 (pm20) cc_final: 0.8891 (pm20) REVERT: BT 6 GLU cc_start: 0.8542 (mm-30) cc_final: 0.8119 (mm-30) REVERT: BU 5 LYS cc_start: 0.8954 (mttm) cc_final: 0.8748 (pttm) REVERT: BV 4 GLU cc_start: 0.8501 (tm-30) cc_final: 0.8001 (tm-30) REVERT: BW 7 LYS cc_start: 0.8662 (tptm) cc_final: 0.8184 (pttm) REVERT: B0 5 LYS cc_start: 0.8948 (mmmm) cc_final: 0.8556 (mptt) REVERT: B1 2 GLU cc_start: 0.9299 (pm20) cc_final: 0.9027 (pm20) REVERT: B1 5 TYR cc_start: 0.8554 (m-10) cc_final: 0.7454 (m-10) REVERT: B2 2 LYS cc_start: 0.8845 (OUTLIER) cc_final: 0.8195 (ptpp) REVERT: B3 2 GLU cc_start: 0.9217 (pm20) cc_final: 0.8800 (pp20) REVERT: B3 3 TYR cc_start: 0.9115 (t80) cc_final: 0.8840 (t80) REVERT: B3 5 TYR cc_start: 0.8128 (OUTLIER) cc_final: 0.7703 (t80) REVERT: B4 5 LYS cc_start: 0.8855 (mmmm) cc_final: 0.8535 (mppt) REVERT: B8 5 LYS cc_start: 0.8844 (mtmm) cc_final: 0.7976 (mtmm) REVERT: B8 6 LYS cc_start: 0.8581 (mtpp) cc_final: 0.8280 (tptt) REVERT: B9 5 TYR cc_start: 0.8469 (OUTLIER) cc_final: 0.7936 (t80) REVERT: CB 2 GLU cc_start: 0.9268 (pm20) cc_final: 0.9051 (pm20) REVERT: CC 2 LYS cc_start: 0.8615 (ptpp) cc_final: 0.8402 (ptpp) REVERT: CC 4 LYS cc_start: 0.9389 (tttp) cc_final: 0.9004 (tptp) REVERT: CF 4 GLU cc_start: 0.7868 (tm-30) cc_final: 0.7368 (tm-30) REVERT: CF 5 TYR cc_start: 0.8315 (m-10) cc_final: 0.7732 (m-10) REVERT: CH 2 GLU cc_start: 0.9135 (pm20) cc_final: 0.8714 (pm20) REVERT: CH 6 GLU cc_start: 0.8219 (tm-30) cc_final: 0.7728 (tm-30) REVERT: CJ 2 GLU cc_start: 0.9209 (pm20) cc_final: 0.8929 (pm20) REVERT: CJ 3 TYR cc_start: 0.9325 (t80) cc_final: 0.9079 (t80) REVERT: CJ 6 GLU cc_start: 0.8207 (mm-30) cc_final: 0.7627 (mm-30) REVERT: CK 5 LYS cc_start: 0.8439 (tppt) cc_final: 0.8040 (mmtt) REVERT: CL 2 GLU cc_start: 0.9191 (pm20) cc_final: 0.8847 (pp20) REVERT: CL 3 TYR cc_start: 0.9112 (t80) cc_final: 0.8421 (t80) REVERT: CN 2 GLU cc_start: 0.9141 (pm20) cc_final: 0.8760 (pp20) REVERT: CO 2 LYS cc_start: 0.9527 (ptmm) cc_final: 0.9233 (ptmm) REVERT: CP 2 GLU cc_start: 0.9210 (pm20) cc_final: 0.8860 (pm20) REVERT: CP 7 TYR cc_start: 0.8569 (m-80) cc_final: 0.8133 (m-80) REVERT: CR 2 GLU cc_start: 0.9209 (pm20) cc_final: 0.8884 (pm20) REVERT: CR 3 TYR cc_start: 0.9199 (t80) cc_final: 0.8359 (t80) REVERT: CR 7 TYR cc_start: 0.8868 (m-80) cc_final: 0.8467 (m-80) REVERT: CS 2 LYS cc_start: 0.9080 (OUTLIER) cc_final: 0.7976 (ptpp) REVERT: CT 4 GLU cc_start: 0.8853 (tm-30) cc_final: 0.8206 (tm-30) REVERT: CT 5 TYR cc_start: 0.8527 (OUTLIER) cc_final: 0.8075 (m-80) REVERT: CU 2 LYS cc_start: 0.8952 (OUTLIER) cc_final: 0.8542 (mtmm) REVERT: CU 4 LYS cc_start: 0.9379 (tttm) cc_final: 0.8821 (tmmt) REVERT: CV 2 GLU cc_start: 0.8732 (pp20) cc_final: 0.7667 (pp20) REVERT: CW 4 LYS cc_start: 0.9378 (ttmm) cc_final: 0.8914 (tppt) REVERT: CX 2 GLU cc_start: 0.9216 (pm20) cc_final: 0.8676 (pp20) REVERT: CX 3 TYR cc_start: 0.9230 (t80) cc_final: 0.8775 (t80) REVERT: CX 5 TYR cc_start: 0.8624 (m-10) cc_final: 0.7812 (m-10) REVERT: CX 6 GLU cc_start: 0.8552 (tm-30) cc_final: 0.7798 (tm-30) REVERT: CY 6 LYS cc_start: 0.8159 (tptt) cc_final: 0.7876 (tptp) REVERT: CZ 2 GLU cc_start: 0.8863 (pp20) cc_final: 0.8465 (pp20) REVERT: C0 4 LYS cc_start: 0.9223 (mtpp) cc_final: 0.8773 (mmtm) REVERT: C1 2 GLU cc_start: 0.9113 (pm20) cc_final: 0.8781 (pm20) REVERT: C1 4 GLU cc_start: 0.7183 (tm-30) cc_final: 0.6519 (tm-30) REVERT: C2 5 LYS cc_start: 0.8369 (mmtp) cc_final: 0.8162 (mmtm) REVERT: C3 2 GLU cc_start: 0.9155 (pm20) cc_final: 0.8788 (pp20) REVERT: C3 3 TYR cc_start: 0.9171 (t80) cc_final: 0.8302 (t80) REVERT: C4 2 LYS cc_start: 0.8988 (mtpp) cc_final: 0.8726 (mtmm) REVERT: C4 5 LYS cc_start: 0.8964 (mmmm) cc_final: 0.8338 (mptt) REVERT: C5 2 GLU cc_start: 0.8654 (pp20) cc_final: 0.7849 (pp20) REVERT: C5 3 TYR cc_start: 0.9118 (t80) cc_final: 0.8772 (t80) REVERT: C5 7 TYR cc_start: 0.8559 (m-80) cc_final: 0.8355 (m-80) REVERT: C6 5 LYS cc_start: 0.9052 (mmmm) cc_final: 0.8677 (tppt) REVERT: C7 2 GLU cc_start: 0.9144 (pm20) cc_final: 0.8851 (pp20) REVERT: C7 7 TYR cc_start: 0.8632 (m-80) cc_final: 0.8329 (m-80) REVERT: C8 5 LYS cc_start: 0.8776 (mtmm) cc_final: 0.8107 (mtmt) REVERT: C9 2 GLU cc_start: 0.9192 (pm20) cc_final: 0.8888 (pm20) REVERT: C9 4 GLU cc_start: 0.8183 (tm-30) cc_final: 0.7426 (tm-30) REVERT: DA 4 LYS cc_start: 0.9462 (mtpp) cc_final: 0.9227 (ttmm) REVERT: DB 6 GLU cc_start: 0.8900 (tm-30) cc_final: 0.8184 (tm-30) REVERT: DC 2 LYS cc_start: 0.9274 (ptmm) cc_final: 0.8727 (ptmm) REVERT: DC 4 LYS cc_start: 0.9143 (mtpp) cc_final: 0.8474 (tppt) REVERT: DD 2 GLU cc_start: 0.9094 (pm20) cc_final: 0.8527 (pp20) REVERT: DD 5 TYR cc_start: 0.8755 (m-10) cc_final: 0.8516 (m-80) REVERT: DE 4 LYS cc_start: 0.9232 (mtpp) cc_final: 0.8937 (ttmm) REVERT: DF 2 GLU cc_start: 0.8584 (pp20) cc_final: 0.8300 (pp20) REVERT: DF 4 GLU cc_start: 0.8370 (tm-30) cc_final: 0.7408 (tm-30) REVERT: DF 5 TYR cc_start: 0.8402 (m-10) cc_final: 0.7618 (m-80) REVERT: DG 4 LYS cc_start: 0.9327 (ttmm) cc_final: 0.9070 (tttp) REVERT: DH 3 TYR cc_start: 0.9248 (t80) cc_final: 0.8571 (t80) REVERT: DH 4 GLU cc_start: 0.8317 (tm-30) cc_final: 0.7410 (tm-30) REVERT: DH 6 GLU cc_start: 0.8566 (tm-30) cc_final: 0.8187 (tm-30) REVERT: DH 7 TYR cc_start: 0.8864 (m-80) cc_final: 0.8192 (m-80) REVERT: DI 2 LYS cc_start: 0.9154 (OUTLIER) cc_final: 0.8877 (mtmm) REVERT: DJ 5 TYR cc_start: 0.8400 (OUTLIER) cc_final: 0.7141 (t80) REVERT: DJ 7 TYR cc_start: 0.8985 (m-80) cc_final: 0.7335 (m-80) REVERT: DN 4 GLU cc_start: 0.8427 (tm-30) cc_final: 0.7576 (tm-30) REVERT: DN 6 GLU cc_start: 0.8550 (tm-30) cc_final: 0.8311 (tm-30) REVERT: DP 4 GLU cc_start: 0.8351 (tm-30) cc_final: 0.7482 (tm-30) REVERT: DP 6 GLU cc_start: 0.8445 (tm-30) cc_final: 0.8102 (tm-30) REVERT: DQ 2 LYS cc_start: 0.8992 (ptpp) cc_final: 0.7784 (ptpp) REVERT: DR 4 GLU cc_start: 0.8375 (tm-30) cc_final: 0.7892 (tm-30) REVERT: DR 6 GLU cc_start: 0.8560 (tm-30) cc_final: 0.7531 (tm-30) REVERT: DT 2 GLU cc_start: 0.9237 (pm20) cc_final: 0.8528 (pm20) REVERT: DT 3 TYR cc_start: 0.8860 (t80) cc_final: 0.8635 (t80) REVERT: DU 2 LYS cc_start: 0.9090 (OUTLIER) cc_final: 0.8820 (mtmm) REVERT: DV 2 GLU cc_start: 0.8815 (pp20) cc_final: 0.8550 (pp20) REVERT: DV 6 GLU cc_start: 0.8656 (tm-30) cc_final: 0.8164 (tm-30) REVERT: DX 2 GLU cc_start: 0.9192 (pm20) cc_final: 0.8978 (pm20) REVERT: DZ 2 GLU cc_start: 0.9256 (pm20) cc_final: 0.8976 (pp20) REVERT: D0 2 LYS cc_start: 0.9055 (OUTLIER) cc_final: 0.8202 (ptpt) REVERT: D0 5 LYS cc_start: 0.8647 (tppt) cc_final: 0.8197 (mptt) REVERT: D1 6 GLU cc_start: 0.8654 (tm-30) cc_final: 0.8349 (tm-30) REVERT: D1 7 TYR cc_start: 0.8775 (m-80) cc_final: 0.8481 (m-80) REVERT: D2 2 LYS cc_start: 0.9430 (tppt) cc_final: 0.9099 (tppt) REVERT: D3 2 GLU cc_start: 0.9124 (pm20) cc_final: 0.8904 (pp20) REVERT: D3 3 TYR cc_start: 0.9404 (t80) cc_final: 0.8114 (t80) REVERT: D3 4 GLU cc_start: 0.8568 (tm-30) cc_final: 0.8263 (tm-30) REVERT: D3 5 TYR cc_start: 0.8299 (OUTLIER) cc_final: 0.7467 (m-80) REVERT: D4 2 LYS cc_start: 0.8804 (mtpp) cc_final: 0.8118 (ptpp) REVERT: D4 5 LYS cc_start: 0.8185 (mtmm) cc_final: 0.7546 (mppt) REVERT: D5 6 GLU cc_start: 0.8097 (tm-30) cc_final: 0.7559 (tm-30) REVERT: D6 2 LYS cc_start: 0.8882 (ptpp) cc_final: 0.8111 (ptpp) REVERT: D7 2 GLU cc_start: 0.9068 (pm20) cc_final: 0.8599 (pm20) REVERT: D7 6 GLU cc_start: 0.8570 (tm-30) cc_final: 0.7830 (tm-30) REVERT: D7 7 TYR cc_start: 0.8652 (m-10) cc_final: 0.8380 (m-80) REVERT: D9 5 TYR cc_start: 0.8253 (OUTLIER) cc_final: 0.7324 (t80) REVERT: EA 2 LYS cc_start: 0.9386 (ptmm) cc_final: 0.8803 (ptmt) REVERT: EA 5 LYS cc_start: 0.8426 (mmmm) cc_final: 0.8111 (mmmm) REVERT: EC 2 LYS cc_start: 0.9059 (OUTLIER) cc_final: 0.7933 (ptpp) REVERT: EC 5 LYS cc_start: 0.8919 (mmmm) cc_final: 0.8566 (tppt) REVERT: ED 4 GLU cc_start: 0.8268 (tm-30) cc_final: 0.7498 (tm-30) REVERT: ED 6 GLU cc_start: 0.8603 (tm-30) cc_final: 0.8365 (tm-30) REVERT: EE 2 LYS cc_start: 0.8998 (mtpp) cc_final: 0.8347 (ptpp) REVERT: EF 2 GLU cc_start: 0.8981 (pp20) cc_final: 0.8558 (pp20) REVERT: EF 5 TYR cc_start: 0.8589 (m-10) cc_final: 0.8197 (m-80) REVERT: EF 6 GLU cc_start: 0.8840 (tm-30) cc_final: 0.8089 (tm-30) REVERT: EH 2 GLU cc_start: 0.8851 (pp20) cc_final: 0.8069 (pp20) REVERT: EI 6 LYS cc_start: 0.8486 (mtpp) cc_final: 0.8235 (tptp) REVERT: EJ 4 GLU cc_start: 0.7919 (tm-30) cc_final: 0.7227 (tm-30) REVERT: EL 6 GLU cc_start: 0.8683 (tm-30) cc_final: 0.8156 (tm-30) REVERT: EM 4 LYS cc_start: 0.9320 (ttmm) cc_final: 0.9008 (tttp) REVERT: EN 4 GLU cc_start: 0.8567 (tm-30) cc_final: 0.7654 (tm-30) REVERT: EP 2 GLU cc_start: 0.9173 (pm20) cc_final: 0.8783 (pm20) REVERT: ER 2 GLU cc_start: 0.8960 (pp20) cc_final: 0.8411 (pp20) REVERT: ER 3 TYR cc_start: 0.9140 (t80) cc_final: 0.8662 (t80) REVERT: ER 7 TYR cc_start: 0.8845 (m-80) cc_final: 0.8567 (m-80) REVERT: ES 5 LYS cc_start: 0.8372 (mmmm) cc_final: 0.8037 (mmmm) REVERT: ET 2 GLU cc_start: 0.9122 (pm20) cc_final: 0.8878 (pp20) REVERT: EU 4 LYS cc_start: 0.9350 (ttmm) cc_final: 0.8248 (tmmt) REVERT: EV 2 GLU cc_start: 0.9170 (pm20) cc_final: 0.8898 (pm20) REVERT: EV 6 GLU cc_start: 0.8765 (tm-30) cc_final: 0.8215 (tm-30) REVERT: EW 5 LYS cc_start: 0.8925 (mmmm) cc_final: 0.8605 (tppt) REVERT: EX 2 GLU cc_start: 0.9160 (pm20) cc_final: 0.8707 (pm20) REVERT: EY 5 LYS cc_start: 0.9133 (mmmm) cc_final: 0.8736 (tppt) REVERT: EY 6 LYS cc_start: 0.8268 (tptt) cc_final: 0.8054 (tptp) REVERT: EZ 2 GLU cc_start: 0.9092 (pm20) cc_final: 0.8609 (pm20) REVERT: E1 2 GLU cc_start: 0.9079 (pm20) cc_final: 0.8744 (pm20) REVERT: E1 4 GLU cc_start: 0.8468 (tm-30) cc_final: 0.7612 (tm-30) REVERT: E3 2 GLU cc_start: 0.9105 (pp20) cc_final: 0.8388 (pp20) REVERT: E3 3 TYR cc_start: 0.8883 (t80) cc_final: 0.8098 (t80) REVERT: E4 4 LYS cc_start: 0.9413 (mtpp) cc_final: 0.9078 (tppt) REVERT: E5 6 GLU cc_start: 0.8821 (tm-30) cc_final: 0.7955 (tm-30) REVERT: E7 4 GLU cc_start: 0.8247 (tm-30) cc_final: 0.7857 (tm-30) outliers start: 67 outliers final: 27 residues processed: 867 average time/residue: 0.2428 time to fit residues: 280.5700 Evaluate side-chains 876 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 53 poor density : 823 time to evaluate : 0.800 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 5 LYS Chi-restraints excluded: chain J residue 5 TYR Chi-restraints excluded: chain P residue 5 TYR Chi-restraints excluded: chain V residue 7 TYR Chi-restraints excluded: chain W residue 5 LYS Chi-restraints excluded: chain 0 residue 5 LYS Chi-restraints excluded: chain 4 residue 4 LYS Chi-restraints excluded: chain a residue 5 LYS Chi-restraints excluded: chain g residue 5 LYS Chi-restraints excluded: chain p residue 5 TYR Chi-restraints excluded: chain s residue 5 LYS Chi-restraints excluded: chain z residue 5 TYR Chi-restraints excluded: chain AB residue 7 TYR Chi-restraints excluded: chain AR residue 7 TYR Chi-restraints excluded: chain AU residue 5 LYS Chi-restraints excluded: chain AX residue 5 TYR Chi-restraints excluded: chain A1 residue 5 TYR Chi-restraints excluded: chain BO residue 5 LYS Chi-restraints excluded: chain BR residue 5 TYR Chi-restraints excluded: chain BW residue 4 LYS Chi-restraints excluded: chain B2 residue 2 LYS Chi-restraints excluded: chain B2 residue 5 LYS Chi-restraints excluded: chain B3 residue 4 GLU Chi-restraints excluded: chain B3 residue 5 TYR Chi-restraints excluded: chain B7 residue 5 TYR Chi-restraints excluded: chain B9 residue 5 TYR Chi-restraints excluded: chain CD residue 5 TYR Chi-restraints excluded: chain CN residue 7 TYR Chi-restraints excluded: chain CR residue 5 TYR Chi-restraints excluded: chain CS residue 2 LYS Chi-restraints excluded: chain CT residue 5 TYR Chi-restraints excluded: chain CU residue 2 LYS Chi-restraints excluded: chain DE residue 2 LYS Chi-restraints excluded: chain DI residue 2 LYS Chi-restraints excluded: chain DI residue 5 LYS Chi-restraints excluded: chain DJ residue 5 TYR Chi-restraints excluded: chain DU residue 2 LYS Chi-restraints excluded: chain DW residue 2 LYS Chi-restraints excluded: chain DX residue 7 TYR Chi-restraints excluded: chain DY residue 2 LYS Chi-restraints excluded: chain D0 residue 2 LYS Chi-restraints excluded: chain D3 residue 5 TYR Chi-restraints excluded: chain D7 residue 5 TYR Chi-restraints excluded: chain D9 residue 5 TYR Chi-restraints excluded: chain EC residue 2 LYS Chi-restraints excluded: chain ED residue 5 TYR Chi-restraints excluded: chain EK residue 5 LYS Chi-restraints excluded: chain EM residue 5 LYS Chi-restraints excluded: chain ER residue 5 TYR Chi-restraints excluded: chain E0 residue 2 LYS Chi-restraints excluded: chain E1 residue 5 TYR Chi-restraints excluded: chain E5 residue 5 TYR Chi-restraints excluded: chain E6 residue 5 LYS Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: [0] chunk 0 optimal weight: 0.7980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4086 r_free = 0.4086 target = 0.052408 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3864 r_free = 0.3864 target = 0.046952 restraints weight = 94122.954| |-----------------------------------------------------------------------------| r_work (start): 0.3860 rms_B_bonded: 3.69 r_work: 0.3668 rms_B_bonded: 4.01 restraints_weight: 0.5000 r_work (final): 0.3668 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8720 moved from start: 1.0539 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 22320 Z= 0.165 Angle : 0.842 10.895 29520 Z= 0.411 Chirality : 0.040 0.123 1440 Planarity : 0.003 0.025 2280 Dihedral : 12.674 61.379 2640 Min Nonbonded Distance : 2.313 Molprobity Statistics. All-atom Clashscore : 14.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.15 % Favored : 93.85 % Rotamer: Outliers : 3.75 % Allowed : 38.40 % Favored : 57.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -5.39 (0.15), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.10 (0.12), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.036 0.002 TYRCP 3 Details of bonding type rmsd/Z covalent geometry : bond 0.00427 / 0.17 (22080) covalent geometry : angle 0.84194 / 0.41 (29520) Misc. bond : bond 0.00078 / 0.04 ( 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 915 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 54 poor density : 861 time to evaluate : 0.706 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: B 7 LYS cc_start: 0.8463 (mtmm) cc_final: 0.7927 (pttm) REVERT: C 2 GLU cc_start: 0.9149 (pm20) cc_final: 0.8735 (pp20) REVERT: C 6 GLU cc_start: 0.8151 (mm-30) cc_final: 0.7592 (mm-30) REVERT: A 7 LYS cc_start: 0.2613 (pttm) cc_final: 0.2031 (pttm) REVERT: E 5 LYS cc_start: 0.8776 (OUTLIER) cc_final: 0.8483 (mmtm) REVERT: E 7 LYS cc_start: 0.8666 (tppt) cc_final: 0.8164 (tmtt) REVERT: F 2 GLU cc_start: 0.8821 (pp20) cc_final: 0.8536 (pm20) REVERT: H 2 GLU cc_start: 0.9095 (pm20) cc_final: 0.8827 (pm20) REVERT: H 5 TYR cc_start: 0.8284 (m-10) cc_final: 0.7860 (m-10) REVERT: H 6 GLU cc_start: 0.8245 (mm-30) cc_final: 0.7685 (mm-30) REVERT: J 2 GLU cc_start: 0.9172 (pm20) cc_final: 0.8857 (pm20) REVERT: J 5 TYR cc_start: 0.7751 (OUTLIER) cc_final: 0.7399 (t80) REVERT: N 6 GLU cc_start: 0.8527 (mm-30) cc_final: 0.7757 (tp30) REVERT: O 6 LYS cc_start: 0.8634 (tptp) cc_final: 0.8273 (tptp) REVERT: P 2 GLU cc_start: 0.8965 (pm20) cc_final: 0.8649 (pp20) REVERT: Q 6 LYS cc_start: 0.8761 (tptp) cc_final: 0.8381 (tptp) REVERT: R 2 GLU cc_start: 0.8995 (pm20) cc_final: 0.8791 (pp20) REVERT: R 6 GLU cc_start: 0.8378 (tm-30) cc_final: 0.7685 (tm-30) REVERT: T 2 GLU cc_start: 0.9156 (pm20) cc_final: 0.8582 (pp20) REVERT: T 5 TYR cc_start: 0.8520 (m-10) cc_final: 0.8261 (m-80) REVERT: V 2 GLU cc_start: 0.9138 (pm20) cc_final: 0.8849 (pm20) REVERT: V 4 GLU cc_start: 0.7892 (tm-30) cc_final: 0.7470 (tm-30) REVERT: V 7 TYR cc_start: 0.8752 (m-80) cc_final: 0.8438 (m-80) REVERT: W 5 LYS cc_start: 0.8757 (OUTLIER) cc_final: 0.7878 (mtmm) REVERT: X 2 GLU cc_start: 0.9147 (pm20) cc_final: 0.8820 (pp20) REVERT: X 6 GLU cc_start: 0.8069 (mm-30) cc_final: 0.7709 (mm-30) REVERT: Y 6 LYS cc_start: 0.8593 (tptp) cc_final: 0.8034 (tptp) REVERT: Y 7 LYS cc_start: 0.8949 (tppt) cc_final: 0.8630 (tppt) REVERT: Z 3 TYR cc_start: 0.9239 (t80) cc_final: 0.8822 (t80) REVERT: Z 6 GLU cc_start: 0.8057 (mm-30) cc_final: 0.7100 (mm-30) REVERT: 1 2 GLU cc_start: 0.8570 (pp20) cc_final: 0.8153 (pp20) REVERT: 1 6 GLU cc_start: 0.8060 (mm-30) cc_final: 0.7396 (mm-30) REVERT: 3 2 GLU cc_start: 0.9116 (pm20) cc_final: 0.8815 (pm20) REVERT: 3 6 GLU cc_start: 0.8557 (mm-30) cc_final: 0.8199 (mm-30) REVERT: 4 2 LYS cc_start: 0.9489 (pttp) cc_final: 0.9181 (pttp) REVERT: 4 4 LYS cc_start: 0.9547 (OUTLIER) cc_final: 0.9321 (mtpp) REVERT: 5 5 TYR cc_start: 0.8198 (m-10) cc_final: 0.7922 (m-10) REVERT: 5 6 GLU cc_start: 0.8182 (mm-30) cc_final: 0.7545 (mm-30) REVERT: 7 2 GLU cc_start: 0.9096 (pm20) cc_final: 0.8452 (pp20) REVERT: 7 3 TYR cc_start: 0.9442 (t80) cc_final: 0.8959 (t80) REVERT: 7 5 TYR cc_start: 0.7706 (m-10) cc_final: 0.6944 (m-10) REVERT: 7 6 GLU cc_start: 0.8098 (mm-30) cc_final: 0.7441 (mm-30) REVERT: 7 7 TYR cc_start: 0.8769 (m-80) cc_final: 0.7990 (m-80) REVERT: 8 7 LYS cc_start: 0.8652 (mtmt) cc_final: 0.8372 (pttm) REVERT: 9 3 TYR cc_start: 0.9257 (t80) cc_final: 0.8960 (t80) REVERT: 9 4 GLU cc_start: 0.8690 (tm-30) cc_final: 0.7728 (tm-30) REVERT: 9 5 TYR cc_start: 0.8496 (m-80) cc_final: 0.7989 (m-80) REVERT: 9 6 GLU cc_start: 0.8164 (mm-30) cc_final: 0.7376 (mm-30) REVERT: a 5 LYS cc_start: 0.8558 (OUTLIER) cc_final: 0.8276 (mtmm) REVERT: a 6 LYS cc_start: 0.8702 (tptp) cc_final: 0.8434 (tptp) REVERT: d 2 GLU cc_start: 0.9160 (pm20) cc_final: 0.8749 (pp20) REVERT: d 3 TYR cc_start: 0.9042 (t80) cc_final: 0.8766 (t80) REVERT: d 6 GLU cc_start: 0.8545 (mm-30) cc_final: 0.8329 (mm-30) REVERT: f 2 GLU cc_start: 0.9237 (pm20) cc_final: 0.8535 (pp20) REVERT: f 6 GLU cc_start: 0.8006 (mm-30) cc_final: 0.7498 (mm-30) REVERT: g 6 LYS cc_start: 0.8823 (mtpp) cc_final: 0.8213 (mmmm) REVERT: h 2 GLU cc_start: 0.9131 (pm20) cc_final: 0.8705 (pm20) REVERT: h 4 GLU cc_start: 0.7623 (tm-30) cc_final: 0.7363 (tm-30) REVERT: h 6 GLU cc_start: 0.8316 (mm-30) cc_final: 0.8057 (mm-30) REVERT: j 4 GLU cc_start: 0.8061 (tm-30) cc_final: 0.6461 (tm-30) REVERT: j 6 GLU cc_start: 0.7896 (mm-30) cc_final: 0.7484 (mm-30) REVERT: l 6 GLU cc_start: 0.8436 (mm-30) cc_final: 0.7959 (mm-30) REVERT: n 2 GLU cc_start: 0.9122 (pm20) cc_final: 0.8852 (pm20) REVERT: n 3 TYR cc_start: 0.9106 (t80) cc_final: 0.8897 (t80) REVERT: n 4 GLU cc_start: 0.8354 (tm-30) cc_final: 0.7449 (tm-30) REVERT: n 6 GLU cc_start: 0.8240 (mm-30) cc_final: 0.7149 (mm-30) REVERT: o 2 LYS cc_start: 0.9284 (ptmm) cc_final: 0.8932 (ptmm) REVERT: p 3 TYR cc_start: 0.9318 (t80) cc_final: 0.9009 (t80) REVERT: q 6 LYS cc_start: 0.9173 (tptm) cc_final: 0.8859 (tptp) REVERT: q 7 LYS cc_start: 0.9205 (tppt) cc_final: 0.8996 (tppt) REVERT: r 6 GLU cc_start: 0.8441 (mm-30) cc_final: 0.7991 (mm-30) REVERT: s 5 LYS cc_start: 0.8393 (OUTLIER) cc_final: 0.8074 (mmtm) REVERT: v 4 GLU cc_start: 0.8627 (tm-30) cc_final: 0.7407 (tm-30) REVERT: w 6 LYS cc_start: 0.8909 (mtpp) cc_final: 0.8583 (mtpp) REVERT: x 4 GLU cc_start: 0.7932 (tm-30) cc_final: 0.6733 (tm-30) REVERT: x 6 GLU cc_start: 0.7808 (mm-30) cc_final: 0.7310 (mm-30) REVERT: z 5 TYR cc_start: 0.8269 (OUTLIER) cc_final: 0.7833 (t80) REVERT: AB 6 GLU cc_start: 0.8107 (mm-30) cc_final: 0.7588 (mm-30) REVERT: AD 2 GLU cc_start: 0.9212 (pm20) cc_final: 0.8801 (pp20) REVERT: AD 6 GLU cc_start: 0.8465 (mm-30) cc_final: 0.7841 (mm-30) REVERT: AF 5 TYR cc_start: 0.8458 (m-10) cc_final: 0.7714 (m-10) REVERT: AF 6 GLU cc_start: 0.8418 (mm-30) cc_final: 0.7972 (mm-30) REVERT: AH 2 GLU cc_start: 0.9225 (pm20) cc_final: 0.8881 (pm20) REVERT: AH 5 TYR cc_start: 0.8460 (m-10) cc_final: 0.7967 (m-10) REVERT: AH 6 GLU cc_start: 0.8356 (mm-30) cc_final: 0.7303 (mm-30) REVERT: AI 5 LYS cc_start: 0.8407 (OUTLIER) cc_final: 0.8175 (mmtt) REVERT: AJ 3 TYR cc_start: 0.9318 (t80) cc_final: 0.8832 (t80) REVERT: AJ 6 GLU cc_start: 0.8327 (mm-30) cc_final: 0.7881 (mm-30) REVERT: AL 5 TYR cc_start: 0.7988 (m-10) cc_final: 0.7223 (m-10) REVERT: AL 6 GLU cc_start: 0.8123 (mm-30) cc_final: 0.7657 (mm-30) REVERT: AN 3 TYR cc_start: 0.9030 (t80) cc_final: 0.8757 (t80) REVERT: AN 6 GLU cc_start: 0.8247 (mm-30) cc_final: 0.7256 (mm-30) REVERT: AO 6 LYS cc_start: 0.9203 (mtpp) cc_final: 0.8733 (mmmm) REVERT: AP 2 GLU cc_start: 0.9050 (pm20) cc_final: 0.8653 (pm20) REVERT: AP 4 GLU cc_start: 0.7951 (tm-30) cc_final: 0.7005 (tm-30) REVERT: AP 6 GLU cc_start: 0.8079 (mm-30) cc_final: 0.7699 (mm-30) REVERT: AQ 6 LYS cc_start: 0.8853 (tptp) cc_final: 0.8545 (tptp) REVERT: AR 5 TYR cc_start: 0.8162 (m-80) cc_final: 0.7566 (m-80) REVERT: AT 2 GLU cc_start: 0.9114 (pm20) cc_final: 0.8499 (pp20) REVERT: AT 5 TYR cc_start: 0.8489 (m-80) cc_final: 0.7411 (m-10) REVERT: AT 6 GLU cc_start: 0.8141 (mm-30) cc_final: 0.7234 (mm-30) REVERT: AU 5 LYS cc_start: 0.8699 (OUTLIER) cc_final: 0.8042 (mtmm) REVERT: AV 2 GLU cc_start: 0.9090 (pm20) cc_final: 0.8457 (pm20) REVERT: AV 3 TYR cc_start: 0.9154 (t80) cc_final: 0.8639 (t80) REVERT: AV 4 GLU cc_start: 0.8697 (tm-30) cc_final: 0.7375 (tm-30) REVERT: AV 5 TYR cc_start: 0.8183 (m-80) cc_final: 0.7495 (m-80) REVERT: AW 6 LYS cc_start: 0.9043 (tptp) cc_final: 0.8765 (tptp) REVERT: AX 2 GLU cc_start: 0.9202 (pm20) cc_final: 0.8870 (pm20) REVERT: AX 6 GLU cc_start: 0.8516 (mm-30) cc_final: 0.7826 (mm-30) REVERT: AY 6 LYS cc_start: 0.9078 (tptp) cc_final: 0.8728 (tptp) REVERT: AZ 2 GLU cc_start: 0.9239 (pm20) cc_final: 0.8570 (pp20) REVERT: AZ 3 TYR cc_start: 0.8926 (t80) cc_final: 0.8035 (t80) REVERT: AZ 6 GLU cc_start: 0.7964 (mm-30) cc_final: 0.7413 (mm-30) REVERT: A0 6 LYS cc_start: 0.8678 (tptp) cc_final: 0.8327 (tptp) REVERT: A1 2 GLU cc_start: 0.9212 (pm20) cc_final: 0.8850 (pp20) REVERT: A1 5 TYR cc_start: 0.7934 (OUTLIER) cc_final: 0.7194 (t80) REVERT: A3 2 GLU cc_start: 0.8793 (pp20) cc_final: 0.8126 (pp20) REVERT: A3 4 GLU cc_start: 0.8545 (tm-30) cc_final: 0.7971 (tm-30) REVERT: A3 5 TYR cc_start: 0.8325 (m-80) cc_final: 0.7860 (m-80) REVERT: A5 2 GLU cc_start: 0.9025 (pm20) cc_final: 0.8516 (pm20) REVERT: A5 3 TYR cc_start: 0.9088 (t80) cc_final: 0.8482 (t80) REVERT: A5 5 TYR cc_start: 0.8488 (m-10) cc_final: 0.8055 (m-10) REVERT: A5 6 GLU cc_start: 0.8044 (mm-30) cc_final: 0.7686 (mm-30) REVERT: A7 2 GLU cc_start: 0.9049 (pm20) cc_final: 0.8779 (pm20) REVERT: A7 3 TYR cc_start: 0.9176 (t80) cc_final: 0.8944 (t80) REVERT: A7 6 GLU cc_start: 0.8060 (mm-30) cc_final: 0.7379 (mm-30) REVERT: A9 6 GLU cc_start: 0.8415 (mm-30) cc_final: 0.7816 (mm-30) REVERT: BB 2 GLU cc_start: 0.8456 (pp20) cc_final: 0.7709 (pp20) REVERT: BB 3 TYR cc_start: 0.8911 (t80) cc_final: 0.7965 (t80) REVERT: BB 6 GLU cc_start: 0.8226 (mm-30) cc_final: 0.7564 (mm-30) REVERT: BD 2 GLU cc_start: 0.9032 (pm20) cc_final: 0.8510 (pp20) REVERT: BD 5 TYR cc_start: 0.8078 (m-10) cc_final: 0.7642 (m-10) REVERT: BD 6 GLU cc_start: 0.8325 (mm-30) cc_final: 0.7328 (mm-30) REVERT: BF 2 GLU cc_start: 0.9181 (pm20) cc_final: 0.8811 (pm20) REVERT: BF 3 TYR cc_start: 0.9076 (t80) cc_final: 0.7960 (t80) REVERT: BF 6 GLU cc_start: 0.8364 (mm-30) cc_final: 0.7789 (mm-30) REVERT: BG 7 LYS cc_start: 0.8980 (tmmt) cc_final: 0.8679 (tmmt) REVERT: BH 6 GLU cc_start: 0.7818 (mm-30) cc_final: 0.7180 (mm-30) REVERT: BJ 5 TYR cc_start: 0.8594 (m-10) cc_final: 0.8379 (m-80) REVERT: BJ 6 GLU cc_start: 0.8361 (mm-30) cc_final: 0.7462 (mm-30) REVERT: BL 2 GLU cc_start: 0.9055 (pm20) cc_final: 0.8614 (pm20) REVERT: BL 3 TYR cc_start: 0.9153 (t80) cc_final: 0.8755 (t80) REVERT: BL 6 GLU cc_start: 0.8495 (mm-30) cc_final: 0.8007 (mm-30) REVERT: BL 7 TYR cc_start: 0.8850 (OUTLIER) cc_final: 0.8597 (m-80) REVERT: BM 2 LYS cc_start: 0.9471 (ptmm) cc_final: 0.9139 (ptmm) REVERT: BN 4 GLU cc_start: 0.8369 (tm-30) cc_final: 0.7670 (tm-30) REVERT: BN 5 TYR cc_start: 0.7709 (m-10) cc_final: 0.7184 (m-10) REVERT: BN 6 GLU cc_start: 0.8180 (mm-30) cc_final: 0.7713 (mm-30) REVERT: BO 5 LYS cc_start: 0.8459 (OUTLIER) cc_final: 0.7727 (mtmm) REVERT: BO 7 LYS cc_start: 0.9261 (tppt) cc_final: 0.9056 (tppt) REVERT: BP 2 GLU cc_start: 0.9152 (pm20) cc_final: 0.8324 (pp20) REVERT: BP 3 TYR cc_start: 0.9122 (t80) cc_final: 0.8591 (t80) REVERT: BP 6 GLU cc_start: 0.8059 (mm-30) cc_final: 0.7060 (mm-30) REVERT: BQ 7 LYS cc_start: 0.9097 (tppt) cc_final: 0.8878 (tppt) REVERT: BR 2 GLU cc_start: 0.9224 (pm20) cc_final: 0.8958 (pm20) REVERT: BR 3 TYR cc_start: 0.9111 (t80) cc_final: 0.8757 (t80) REVERT: BR 7 TYR cc_start: 0.8372 (m-10) cc_final: 0.8117 (m-10) REVERT: BT 6 GLU cc_start: 0.8499 (mm-30) cc_final: 0.8159 (mm-30) REVERT: BU 5 LYS cc_start: 0.9113 (mttm) cc_final: 0.8487 (pttm) REVERT: BV 4 GLU cc_start: 0.8416 (tm-30) cc_final: 0.8105 (tm-30) REVERT: BW 7 LYS cc_start: 0.8816 (tptm) cc_final: 0.8533 (tmmt) REVERT: BX 7 TYR cc_start: 0.8450 (m-80) cc_final: 0.8178 (m-80) REVERT: B1 2 GLU cc_start: 0.9241 (pm20) cc_final: 0.8925 (pm20) REVERT: B1 4 GLU cc_start: 0.8391 (tm-30) cc_final: 0.7934 (tm-30) REVERT: B2 4 LYS cc_start: 0.8914 (tttp) cc_final: 0.8412 (tptp) REVERT: B3 2 GLU cc_start: 0.9156 (pm20) cc_final: 0.8805 (pp20) REVERT: B3 3 TYR cc_start: 0.8515 (t80) cc_final: 0.8312 (t80) REVERT: B3 5 TYR cc_start: 0.7638 (OUTLIER) cc_final: 0.7366 (t80) REVERT: B5 2 GLU cc_start: 0.9144 (pm20) cc_final: 0.8551 (pp20) REVERT: CB 6 GLU cc_start: 0.7995 (tp30) cc_final: 0.7485 (mm-30) REVERT: CD 3 TYR cc_start: 0.8945 (t80) cc_final: 0.8336 (t80) REVERT: CD 6 GLU cc_start: 0.8118 (tm-30) cc_final: 0.7158 (tm-30) REVERT: CF 2 GLU cc_start: 0.9069 (pm20) cc_final: 0.8644 (pp20) REVERT: CF 5 TYR cc_start: 0.8215 (m-10) cc_final: 0.7791 (m-10) REVERT: CG 2 LYS cc_start: 0.9417 (ptmm) cc_final: 0.9179 (ptmm) REVERT: CH 2 GLU cc_start: 0.8962 (pm20) cc_final: 0.8397 (pm20) REVERT: CH 4 GLU cc_start: 0.8508 (tm-30) cc_final: 0.7460 (tm-30) REVERT: CH 6 GLU cc_start: 0.8134 (tm-30) cc_final: 0.7517 (tm-30) REVERT: CJ 3 TYR cc_start: 0.9002 (t80) cc_final: 0.8375 (t80) REVERT: CJ 5 TYR cc_start: 0.7765 (m-10) cc_final: 0.7338 (m-10) REVERT: CJ 6 GLU cc_start: 0.8191 (mm-30) cc_final: 0.7703 (mm-30) REVERT: CK 2 LYS cc_start: 0.9402 (OUTLIER) cc_final: 0.8729 (mttt) REVERT: CL 2 GLU cc_start: 0.9104 (pm20) cc_final: 0.8673 (tm-30) REVERT: CM 5 LYS cc_start: 0.8839 (mmmm) cc_final: 0.8476 (mmmt) REVERT: CN 2 GLU cc_start: 0.9058 (pm20) cc_final: 0.8354 (pm20) REVERT: CO 2 LYS cc_start: 0.9536 (ptmm) cc_final: 0.9219 (ptmm) REVERT: CP 2 GLU cc_start: 0.9095 (pm20) cc_final: 0.8545 (pp20) REVERT: CP 3 TYR cc_start: 0.9221 (t80) cc_final: 0.8986 (t80) REVERT: CQ 2 LYS cc_start: 0.9403 (ptmm) cc_final: 0.9058 (ptmm) REVERT: CQ 5 LYS cc_start: 0.8795 (mmmm) cc_final: 0.8586 (mmmm) REVERT: CR 2 GLU cc_start: 0.9162 (pm20) cc_final: 0.8955 (pm20) REVERT: CR 3 TYR cc_start: 0.9149 (t80) cc_final: 0.8548 (t80) REVERT: CS 2 LYS cc_start: 0.9088 (mtmm) cc_final: 0.7899 (ptpp) REVERT: CT 3 TYR cc_start: 0.8980 (t80) cc_final: 0.7561 (t80) REVERT: CT 4 GLU cc_start: 0.8733 (tm-30) cc_final: 0.8390 (tm-30) REVERT: CT 5 TYR cc_start: 0.8404 (OUTLIER) cc_final: 0.7478 (m-80) REVERT: CT 6 GLU cc_start: 0.8310 (tm-30) cc_final: 0.7451 (tm-30) REVERT: CU 2 LYS cc_start: 0.8857 (mtpp) cc_final: 0.8370 (mtmm) REVERT: CU 4 LYS cc_start: 0.9274 (tttm) cc_final: 0.8799 (tmmt) REVERT: CU 5 LYS cc_start: 0.8494 (mmmm) cc_final: 0.8177 (mptt) REVERT: CV 2 GLU cc_start: 0.8398 (pp20) cc_final: 0.7734 (pp20) REVERT: CW 4 LYS cc_start: 0.9210 (ttmm) cc_final: 0.8861 (tttp) REVERT: CX 2 GLU cc_start: 0.9080 (pm20) cc_final: 0.8611 (pp20) REVERT: CX 3 TYR cc_start: 0.9165 (t80) cc_final: 0.8689 (t80) REVERT: CX 6 GLU cc_start: 0.8446 (tm-30) cc_final: 0.7933 (tm-30) REVERT: CY 6 LYS cc_start: 0.7946 (tptt) cc_final: 0.7680 (tptp) REVERT: C1 2 GLU cc_start: 0.8941 (pm20) cc_final: 0.8017 (pp20) REVERT: C1 6 GLU cc_start: 0.8598 (mm-30) cc_final: 0.8169 (mm-30) REVERT: C2 5 LYS cc_start: 0.8331 (mmtp) cc_final: 0.8104 (mmtt) REVERT: C3 2 GLU cc_start: 0.9085 (pm20) cc_final: 0.8846 (pm20) REVERT: C3 3 TYR cc_start: 0.9106 (t80) cc_final: 0.8874 (t80) REVERT: C3 5 TYR cc_start: 0.8069 (m-80) cc_final: 0.7611 (m-80) REVERT: C4 2 LYS cc_start: 0.8965 (mtpp) cc_final: 0.8629 (mtmm) REVERT: C4 5 LYS cc_start: 0.8855 (mmmm) cc_final: 0.8227 (mptt) REVERT: C5 2 GLU cc_start: 0.8562 (pp20) cc_final: 0.8051 (pp20) REVERT: C6 5 LYS cc_start: 0.8892 (mmmm) cc_final: 0.8631 (tppt) REVERT: C7 2 GLU cc_start: 0.9122 (pm20) cc_final: 0.8860 (pp20) REVERT: C7 4 GLU cc_start: 0.7660 (tm-30) cc_final: 0.6698 (tm-30) REVERT: C7 6 GLU cc_start: 0.7844 (mm-30) cc_final: 0.7418 (mm-30) REVERT: C8 5 LYS cc_start: 0.8712 (mtmm) cc_final: 0.8125 (mtmt) REVERT: C9 2 GLU cc_start: 0.9075 (pm20) cc_final: 0.8815 (pp20) REVERT: DA 2 LYS cc_start: 0.8814 (mtpp) cc_final: 0.8347 (ptpp) REVERT: DB 6 GLU cc_start: 0.8799 (tm-30) cc_final: 0.8116 (tm-30) REVERT: DC 4 LYS cc_start: 0.9104 (mtpp) cc_final: 0.8455 (tppt) REVERT: DD 2 GLU cc_start: 0.9090 (pm20) cc_final: 0.8424 (pp20) REVERT: DD 5 TYR cc_start: 0.8581 (m-10) cc_final: 0.8321 (m-10) REVERT: DE 4 LYS cc_start: 0.9043 (mtpp) cc_final: 0.8748 (ttmm) REVERT: DF 2 GLU cc_start: 0.8329 (pp20) cc_final: 0.7962 (pp20) REVERT: DF 4 GLU cc_start: 0.8088 (tm-30) cc_final: 0.7218 (tm-30) REVERT: DF 5 TYR cc_start: 0.8286 (m-10) cc_final: 0.7670 (m-80) REVERT: DG 4 LYS cc_start: 0.9184 (ttmm) cc_final: 0.8975 (tttm) REVERT: DH 3 TYR cc_start: 0.9127 (t80) cc_final: 0.8479 (t80) REVERT: DH 7 TYR cc_start: 0.8756 (m-80) cc_final: 0.8215 (m-80) REVERT: DI 2 LYS cc_start: 0.8893 (OUTLIER) cc_final: 0.8527 (mtmm) REVERT: DI 5 LYS cc_start: 0.7690 (OUTLIER) cc_final: 0.7292 (mmtm) REVERT: DJ 5 TYR cc_start: 0.8078 (OUTLIER) cc_final: 0.7679 (t80) REVERT: DL 6 GLU cc_start: 0.8290 (mm-30) cc_final: 0.7899 (mm-30) REVERT: DM 4 LYS cc_start: 0.9345 (mtpp) cc_final: 0.8196 (tmmt) REVERT: DN 4 GLU cc_start: 0.8023 (tm-30) cc_final: 0.7682 (tm-30) REVERT: DN 6 GLU cc_start: 0.8395 (tm-30) cc_final: 0.8181 (tm-30) REVERT: DP 3 TYR cc_start: 0.8853 (t80) cc_final: 0.7266 (t80) REVERT: DP 5 TYR cc_start: 0.7685 (m-10) cc_final: 0.6868 (m-10) REVERT: DP 6 GLU cc_start: 0.8280 (tm-30) cc_final: 0.7950 (tm-30) REVERT: DQ 2 LYS cc_start: 0.9041 (ptpp) cc_final: 0.6865 (ptpp) REVERT: DR 4 GLU cc_start: 0.8278 (tm-30) cc_final: 0.7888 (tm-30) REVERT: DR 6 GLU cc_start: 0.8372 (tm-30) cc_final: 0.7521 (tm-30) REVERT: DS 4 LYS cc_start: 0.9266 (ttmm) cc_final: 0.8753 (tppt) REVERT: DT 2 GLU cc_start: 0.9206 (pm20) cc_final: 0.8918 (pp20) REVERT: DU 2 LYS cc_start: 0.8962 (OUTLIER) cc_final: 0.8487 (mtmm) REVERT: DU 4 LYS cc_start: 0.8950 (mtpp) cc_final: 0.8573 (mtpp) REVERT: DV 2 GLU cc_start: 0.8515 (pp20) cc_final: 0.7673 (pp20) REVERT: DV 6 GLU cc_start: 0.8268 (tm-30) cc_final: 0.7947 (tm-30) REVERT: DW 2 LYS cc_start: 0.8867 (OUTLIER) cc_final: 0.8508 (ptpp) REVERT: DX 2 GLU cc_start: 0.9089 (pm20) cc_final: 0.8556 (pm20) REVERT: DX 5 TYR cc_start: 0.8384 (m-10) cc_final: 0.7990 (m-10) REVERT: DX 7 TYR cc_start: 0.8639 (OUTLIER) cc_final: 0.8181 (m-80) REVERT: DY 5 LYS cc_start: 0.7909 (mmtt) cc_final: 0.7604 (mmtt) REVERT: DZ 2 GLU cc_start: 0.9083 (pm20) cc_final: 0.8649 (pp20) REVERT: DZ 3 TYR cc_start: 0.9268 (t80) cc_final: 0.9027 (t80) REVERT: D0 2 LYS cc_start: 0.9129 (mtmm) cc_final: 0.8285 (ptpp) REVERT: D0 5 LYS cc_start: 0.8413 (tppt) cc_final: 0.8200 (mptt) REVERT: D1 3 TYR cc_start: 0.8992 (t80) cc_final: 0.8382 (t80) REVERT: D1 7 TYR cc_start: 0.8851 (m-80) cc_final: 0.8567 (m-80) REVERT: D2 2 LYS cc_start: 0.9443 (tppt) cc_final: 0.8947 (ttmm) REVERT: D3 2 GLU cc_start: 0.9016 (pm20) cc_final: 0.8452 (pp20) REVERT: D3 3 TYR cc_start: 0.9405 (t80) cc_final: 0.8218 (t80) REVERT: D3 4 GLU cc_start: 0.8452 (tm-30) cc_final: 0.8180 (tm-30) REVERT: D3 5 TYR cc_start: 0.7836 (OUTLIER) cc_final: 0.7153 (m-10) REVERT: D4 2 LYS cc_start: 0.8755 (mtpp) cc_final: 0.8308 (ptpp) REVERT: D4 5 LYS cc_start: 0.7954 (mtmm) cc_final: 0.7679 (mtmm) REVERT: D5 3 TYR cc_start: 0.8827 (t80) cc_final: 0.8449 (t80) REVERT: D6 2 LYS cc_start: 0.8836 (ptpp) cc_final: 0.8175 (ptpp) REVERT: D6 4 LYS cc_start: 0.8789 (mtpp) cc_final: 0.7963 (tttp) REVERT: D7 3 TYR cc_start: 0.8948 (t80) cc_final: 0.7931 (t80) REVERT: D7 6 GLU cc_start: 0.8471 (tm-30) cc_final: 0.7820 (tm-30) REVERT: D7 7 TYR cc_start: 0.8701 (m-10) cc_final: 0.8501 (m-80) REVERT: D8 4 LYS cc_start: 0.9206 (tptt) cc_final: 0.8965 (tptp) REVERT: D8 5 LYS cc_start: 0.9126 (mtpp) cc_final: 0.8607 (mtmm) REVERT: D9 5 TYR cc_start: 0.8061 (OUTLIER) cc_final: 0.7280 (t80) REVERT: EA 2 LYS cc_start: 0.9358 (ptmm) cc_final: 0.8809 (ptmt) REVERT: EA 5 LYS cc_start: 0.8233 (mmmm) cc_final: 0.7889 (mmmm) REVERT: EB 6 GLU cc_start: 0.8636 (mm-30) cc_final: 0.8021 (tp30) REVERT: EC 2 LYS cc_start: 0.9082 (OUTLIER) cc_final: 0.8059 (ptpp) REVERT: EC 5 LYS cc_start: 0.8823 (mmmm) cc_final: 0.8559 (tppt) REVERT: ED 4 GLU cc_start: 0.8270 (tm-30) cc_final: 0.7281 (tm-30) REVERT: ED 6 GLU cc_start: 0.8298 (tm-30) cc_final: 0.8018 (tp30) REVERT: EE 2 LYS cc_start: 0.8925 (mtpp) cc_final: 0.8261 (ptpp) REVERT: EF 2 GLU cc_start: 0.8709 (pp20) cc_final: 0.8229 (pp20) REVERT: EF 5 TYR cc_start: 0.8459 (m-10) cc_final: 0.7263 (m-10) REVERT: EF 6 GLU cc_start: 0.8738 (tm-30) cc_final: 0.7899 (tm-30) REVERT: EG 2 LYS cc_start: 0.8657 (mtpp) cc_final: 0.8061 (ptpp) REVERT: EG 6 LYS cc_start: 0.7929 (tptp) cc_final: 0.7717 (tptp) REVERT: EH 2 GLU cc_start: 0.8626 (pp20) cc_final: 0.7666 (pp20) REVERT: EI 6 LYS cc_start: 0.8550 (mtpp) cc_final: 0.8180 (tptp) REVERT: EJ 2 GLU cc_start: 0.9043 (pm20) cc_final: 0.8570 (pp20) REVERT: EJ 4 GLU cc_start: 0.7763 (tm-30) cc_final: 0.7313 (tm-30) REVERT: EJ 5 TYR cc_start: 0.7951 (m-10) cc_final: 0.7672 (m-10) REVERT: EK 2 LYS cc_start: 0.8728 (ptpp) cc_final: 0.8360 (ptpt) REVERT: EK 4 LYS cc_start: 0.9099 (ttmm) cc_final: 0.8742 (tttm) REVERT: EK 6 LYS cc_start: 0.8341 (tptp) cc_final: 0.8095 (tptp) REVERT: EL 6 GLU cc_start: 0.8585 (tm-30) cc_final: 0.8000 (tm-30) REVERT: EM 4 LYS cc_start: 0.9208 (ttmm) cc_final: 0.8901 (tttp) REVERT: EN 4 GLU cc_start: 0.8446 (tm-30) cc_final: 0.7486 (tm-30) REVERT: EP 2 GLU cc_start: 0.9073 (pm20) cc_final: 0.8683 (pm20) REVERT: EP 5 TYR cc_start: 0.8313 (m-80) cc_final: 0.7672 (m-80) REVERT: ER 2 GLU cc_start: 0.8617 (pp20) cc_final: 0.7955 (pp20) REVERT: ER 3 TYR cc_start: 0.8891 (t80) cc_final: 0.8163 (t80) REVERT: ER 7 TYR cc_start: 0.8802 (m-80) cc_final: 0.8592 (m-80) REVERT: EU 4 LYS cc_start: 0.9367 (ttmm) cc_final: 0.9124 (mtpp) REVERT: EU 5 LYS cc_start: 0.8565 (mmmm) cc_final: 0.8362 (mmmm) REVERT: EV 2 GLU cc_start: 0.8994 (pm20) cc_final: 0.8445 (pp20) REVERT: EV 5 TYR cc_start: 0.8517 (m-10) cc_final: 0.8224 (m-10) REVERT: EV 6 GLU cc_start: 0.8631 (tm-30) cc_final: 0.8177 (tm-30) REVERT: EW 4 LYS cc_start: 0.9179 (mmmm) cc_final: 0.8969 (mmmm) REVERT: EX 2 GLU cc_start: 0.9051 (pm20) cc_final: 0.8531 (pm20) REVERT: EX 3 TYR cc_start: 0.9320 (t80) cc_final: 0.9056 (t80) REVERT: EY 4 LYS cc_start: 0.9363 (ttmm) cc_final: 0.8942 (tmtt) REVERT: EY 6 LYS cc_start: 0.8063 (tptt) cc_final: 0.7600 (tptp) REVERT: EZ 2 GLU cc_start: 0.8984 (pm20) cc_final: 0.8503 (pm20) REVERT: E1 2 GLU cc_start: 0.9087 (pm20) cc_final: 0.8798 (pm20) REVERT: E1 3 TYR cc_start: 0.8810 (t80) cc_final: 0.8044 (t80) REVERT: E1 4 GLU cc_start: 0.8339 (tm-30) cc_final: 0.7851 (tm-30) REVERT: E3 2 GLU cc_start: 0.8960 (pp20) cc_final: 0.8444 (pp20) REVERT: E3 3 TYR cc_start: 0.8834 (t80) cc_final: 0.7933 (t80) REVERT: E4 2 LYS cc_start: 0.9281 (ptmm) cc_final: 0.8915 (tptt) REVERT: E4 4 LYS cc_start: 0.9444 (mtpp) cc_final: 0.9020 (tppt) REVERT: E5 6 GLU cc_start: 0.8726 (tm-30) cc_final: 0.8146 (tm-30) outliers start: 54 outliers final: 18 residues processed: 875 average time/residue: 0.2425 time to fit residues: 282.6206 Evaluate side-chains 875 residues out of total 1440 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 833 time to evaluate : 0.700 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain E residue 5 LYS Chi-restraints excluded: chain J residue 5 TYR Chi-restraints excluded: chain P residue 5 TYR Chi-restraints excluded: chain W residue 5 LYS Chi-restraints excluded: chain 4 residue 4 LYS Chi-restraints excluded: chain a residue 5 LYS Chi-restraints excluded: chain p residue 5 TYR Chi-restraints excluded: chain s residue 5 LYS Chi-restraints excluded: chain z residue 5 TYR Chi-restraints excluded: chain AB residue 7 TYR Chi-restraints excluded: chain AI residue 5 LYS Chi-restraints excluded: chain AR residue 7 TYR Chi-restraints excluded: chain AU residue 5 LYS Chi-restraints excluded: chain AX residue 5 TYR Chi-restraints excluded: chain A1 residue 5 TYR Chi-restraints excluded: chain BI residue 6 LYS Chi-restraints excluded: chain BL residue 7 TYR Chi-restraints excluded: chain BO residue 5 LYS Chi-restraints excluded: chain BW residue 4 LYS Chi-restraints excluded: chain B2 residue 2 LYS Chi-restraints excluded: chain B3 residue 5 TYR Chi-restraints excluded: chain B7 residue 5 TYR Chi-restraints excluded: chain CK residue 2 LYS Chi-restraints excluded: chain CN residue 7 TYR Chi-restraints excluded: chain CR residue 5 TYR Chi-restraints excluded: chain CT residue 5 TYR Chi-restraints excluded: chain DI residue 2 LYS Chi-restraints excluded: chain DI residue 5 LYS Chi-restraints excluded: chain DJ residue 5 TYR Chi-restraints excluded: chain DU residue 2 LYS Chi-restraints excluded: chain DW residue 2 LYS Chi-restraints excluded: chain DX residue 7 TYR Chi-restraints excluded: chain DY residue 2 LYS Chi-restraints excluded: chain D3 residue 5 TYR Chi-restraints excluded: chain D7 residue 5 TYR Chi-restraints excluded: chain D9 residue 5 TYR Chi-restraints excluded: chain EC residue 2 LYS Chi-restraints excluded: chain ED residue 5 TYR Chi-restraints excluded: chain EL residue 5 TYR Chi-restraints excluded: chain ER residue 5 TYR Chi-restraints excluded: chain E1 residue 5 TYR Chi-restraints excluded: chain E5 residue 5 TYR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1 random chunks: [0] chunk 0 optimal weight: 6.9990 overall best weight: 6.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3923 r_free = 0.3923 target = 0.050390 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3712 r_free = 0.3712 target = 0.045392 restraints weight = 100843.929| |-----------------------------------------------------------------------------| r_work (start): 0.3722 rms_B_bonded: 3.38 r_work: 0.3553 rms_B_bonded: 3.74 restraints_weight: 0.5000 r_work (final): 0.3553 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8794 moved from start: 1.0779 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.014 0.069 22320 Z= 0.639 Angle : 1.091 10.214 29520 Z= 0.516 Chirality : 0.051 0.154 1440 Planarity : 0.004 0.027 2280 Dihedral : 17.111 72.115 2640 Min Nonbonded Distance : 2.242 Molprobity Statistics. All-atom Clashscore : 23.18 Ramachandran Plot: Outliers : 0.00 % Allowed : 18.23 % Favored : 81.77 % Rotamer: Outliers : 4.10 % Allowed : 38.82 % Favored : 57.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: -5.46 (0.16), residues: 960 helix: None (None), residues: 0 sheet: None (None), residues: 0 loop : -4.15 (0.12), residues: 960 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.045 0.004 TYR 3 3 Details of bonding type rmsd/Z covalent geometry : bond 0.01417 / 0.64 (22080) covalent geometry : angle 1.09120 / 0.52 (29520) Misc. bond : bond 0.00110 / 0.06 ( 240) =============================================================================== Job complete usr+sys time: 6256.43 seconds wall clock time: 109 minutes 51.56 seconds (6591.56 seconds total)