REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 01-DEC-08 3FF2 COMPND UNCHARACTERIZED CYSTATIN FOLD PROTEIN (YP_497570.1) COMPND 3 NTF2 SUPERFAMILY; COMPND 4 CHAIN: A; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: NOVOSPHINGOBIUM AROMATICIVORANS DSM 12444; SOURCE 3 ORGANISM_TAXID: 279238; SOURCE 4 GENE: SARO_2299, YP_497570.1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: HK100; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: SPEEDET AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 1 8 HET MSE A 10 8 HET MSE A 26 8 HET MSE A 77 8 HET ACT A 117 4 SITE 1 AC1 4 TYR A 14 LEU A 51 ALA A 54 ARG A 83 >GLY.A 0 10.61 23.42 36.88 10.33 22.97 37.53 10.47 23.20 37.20 1 0 27.08 -999 ? OXT ACT A 117 >MET?A 1 7.55 21.41 35.89 6.50 20.40 31.99 7.03 20.90 33.94 2 0 20.76 -999 ? O ACT A 117 >SER~A 2 5.87 19.27 38.48 3.51 19.59 38.26 4.69 19.43 38.37 2 0 22.90 -999 ? O ACT A 117 >ASN~A 3 5.74 14.47 38.73 7.74 14.27 39.53 6.74 14.37 39.13 2 0 21.82 -999 ? O ACT A 117 >LEU~A 4 0.90 16.88 37.95 -1.25 16.81 37.83 -0.17 16.84 37.89 3 0 20.32 -999 ? O ACT A 117 >GLU~A 5 2.47 21.13 35.50 3.30 22.88 36.40 2.89 22.00 35.95 2 0 24.20 -999 ? O ACT A 117 >THR~A 6 5.43 16.56 32.89 7.47 16.05 33.34 6.45 16.30 33.12 2 0 18.53 -999 ? OXT ACT A 117 >ALA~A 7 2.90 13.69 32.48 2.12 12.94 33.59 2.51 13.32 33.04 2 0 14.81 -999 ? O ACT A 117 >LYS~A 8 0.56 16.26 30.97 -3.38 19.06 35.15 -1.41 17.66 33.06 2 0 20.19 -999 ? O ACT A 117 >ALA~A 9 3.30 17.34 28.51 4.63 17.93 28.87 3.96 17.64 28.69 2 0 16.76 -999 ? O ACT A 117 >MET?A 10 3.82 13.70 27.59 6.13 11.43 30.50 4.97 12.56 29.05 2 0 13.11 -999 ? OXT ACT A 117 >ILE~A 11 -1.03 13.08 27.89 -1.90 11.91 27.33 -1.46 12.50 27.61 3 0 10.39 -999 ? O ACT A 117 >ALA~A 12 0.01 16.32 24.81 0.47 17.73 25.21 0.24 17.03 25.01 2 0 14.66 -999 ? O ACT A 117 >ALA~A 13 3.01 15.01 22.83 4.41 14.72 23.46 3.71 14.87 23.15 2 0 12.21 -999 ? OXT ACT A 117 >TYR~A 14 0.09 9.56 23.51 -1.28 7.17 23.17 -0.59 8.36 23.34 3 0 -5.06 -999 ? O ACT A 117s >ASN~A 15 -2.92 14.03 22.03 -4.08 12.86 23.29 -3.50 13.44 22.66 2 0 10.05 -999 ? O ACT A 117 >ALA~A 16 0.19 15.29 18.78 1.09 16.48 19.18 0.64 15.89 18.98 2 0 13.59 -999 ? OXT ACT A 117 >GLN.A 17 -0.03 10.94 16.83 -0.75 9.44 15.52 -0.39 10.19 16.17 2 0 9.03 -999 ? OXT ACT A 117 >ASP~A 18 5.32 15.12 19.12 7.29 15.87 19.26 6.30 15.50 19.19 2 0 14.43 -999 ? OXT ACT A 117 >VAL~A 19 7.23 10.69 19.92 8.14 8.85 19.17 7.69 9.77 19.55 3 0 9.69 -999 ? OXT ACT A 117 >ASP~A 20 11.45 13.12 19.28 12.26 11.68 17.94 11.86 12.40 18.61 2 0 14.67 -999 ? OXT ACT A 117 >THR~A 21 8.98 15.05 22.63 7.99 16.90 22.45 8.48 15.97 22.54 2 0 15.47 -999 ? OXT ACT A 117 >TYR~A 22 5.58 10.23 24.82 4.31 8.44 26.52 4.95 9.33 25.67 3 0 8.34 -999 ? OXT ACT A 117 >VAL~A 23 10.35 10.25 25.24 10.81 9.07 23.47 10.58 9.66 24.36 3 0 11.91 -999 ? OXT ACT A 117 >SER~A 24 12.38 13.41 26.08 11.12 15.50 25.67 11.75 14.46 25.88 2 0 16.47 -999 ? OXT ACT A 117 >TYR.A 25 9.01 15.16 29.11 8.70 17.69 27.99 8.85 16.43 28.55 3 0 16.88 -999 ? OXT ACT A 117 >MET?A 26 11.77 9.84 30.34 9.44 7.29 27.81 10.60 8.56 29.08 2 0 11.21 -999 ? OXT ACT A 117 >THR.A 27 14.74 8.13 31.90 14.16 7.15 33.76 14.45 7.64 32.83 2 0 18.28 -999 ? OXT ACT A 117 >ASP.A 28 18.50 6.19 29.56 19.37 8.06 29.11 18.93 7.13 29.33 2 0 20.41 -999 ? OXT ACT A 117 >ASP.A 29 16.43 2.28 32.08 18.50 2.15 31.85 17.47 2.21 31.96 2 0 20.25 -999 ? OXT ACT A 117 >ALA.A 30 12.10 3.87 31.27 11.45 5.25 31.09 11.77 4.56 31.18 2 0 14.20 -999 ? OXT ACT A 117 >CYH.A 31 9.56 1.24 30.18 11.34 -0.90 30.64 10.45 0.17 30.41 2 0 14.24 -999 ? OXT ACT A 117 >GLU.A 32 5.87 3.23 28.11 4.66 4.62 27.18 5.27 3.93 27.65 2 0 6.73 -999 ? OXT ACT A 117 >ALA.A 33 4.24 -1.88 30.91 5.21 -2.31 32.07 4.72 -2.10 31.49 2 0 11.93 -999 ? CH3 ACT A 117 >ASN.A 34 0.36 -4.73 31.40 -0.13 -4.53 29.36 0.12 -4.63 30.38 2 0 9.24 -999 ? CH3 ACT A 117 >TYR.A 35 -1.18 -2.62 37.71 -1.51 -2.93 40.44 -1.35 -2.78 39.08 3 0 17.47 -999 ? O ACT A 117 >ARG.A 36 1.20 -6.07 40.79 2.74 -8.38 42.03 1.97 -7.22 41.41 2 0 22.34 -999 ? CH3 ACT A 117 >GLY.A 37 2.41 -7.46 34.02 2.97 -6.88 34.19 2.69 -7.17 34.11 1 0 14.97 -999 ? CH3 ACT A 117 >ASP.A 38 4.49 -8.29 29.81 4.27 -10.33 30.26 4.38 -9.31 30.04 2 0 14.79 -999 ? CH3 ACT A 117 >VAL^A 39 6.75 -4.64 29.59 8.82 -3.89 29.76 7.78 -4.27 29.68 3 0 12.32 -999 ? CH3 ACT A 117 >VAL^A 40 5.25 -3.52 26.29 3.22 -2.75 26.76 4.24 -3.13 26.53 3 0 7.63 -999 ? CH3 ACT A 117 >ARG^A 41 5.69 1.65 23.49 2.88 1.03 24.57 4.28 1.34 24.03 2 0 4.00 -999 ? OXT ACT A 117 >GLU~A 42 13.36 -3.03 27.15 13.09 -3.32 29.20 13.22 -3.17 28.18 2 0 15.62 -999 ? OXT ACT A 117 >GLY~A 43 13.56 1.56 27.45 12.80 1.64 27.14 13.18 1.60 27.30 1 0 13.92 -999 ? OXT ACT A 117 >LYS~A 44 13.44 5.12 26.19 14.93 9.65 27.54 14.19 7.38 26.86 2 0 16.46 -999 ? OXT ACT A 117 >GLU~A 45 16.72 4.39 22.65 16.43 6.17 21.52 16.58 5.28 22.09 2 0 15.76 -999 ? OXT ACT A 117 >GLY~A 46 11.78 0.92 22.74 11.68 1.74 22.91 11.73 1.33 22.83 1 0 11.09 -999 ? OXT ACT A 117 >THR~A 47 9.19 3.47 23.68 8.58 4.25 25.60 8.89 3.86 24.64 2 0 8.61 -999 ? OXT ACT A 117 >ARG~A 48 13.27 7.81 19.23 14.57 9.65 21.30 13.92 8.73 20.26 2 0 15.09 -999 ? OXT ACT A 117 >SER~A 49 10.10 3.03 18.22 11.23 1.11 19.13 10.67 2.07 18.67 2 0 10.78 -999 ? OXT ACT A 117 >GLY~A 50 6.98 1.49 19.68 7.08 2.23 19.49 7.03 1.86 19.58 1 0 6.57 -999 ? OXT ACT A 117 >LEU~A 51 5.19 5.93 20.74 4.24 6.05 22.73 4.72 5.99 21.73 3 0 -4.71 -999 ? OXT ACT A 117s >ALA~A 52 6.20 5.63 16.40 7.68 5.72 15.91 6.94 5.68 16.15 2 0 9.26 -999 ? OXT ACT A 117 >ALA~A 53 4.75 2.33 15.14 5.26 0.96 15.49 5.01 1.64 15.32 2 0 7.90 -999 ? OXT ACT A 117 >ALA~A 54 1.45 2.78 16.98 1.25 2.95 18.51 1.35 2.87 17.74 2 0 -3.26 -999 ? OXT ACT A 117s >PHE~A 55 2.13 7.81 17.37 2.30 8.63 20.01 2.21 8.22 18.69 3 0 6.06 -999 ? OXT ACT A 117 >ALA~A 56 1.75 4.99 12.04 3.01 4.28 11.56 2.38 4.63 11.80 2 0 10.46 -999 ? OXT ACT A 117 >ARG~A 57 -1.56 -1.05 14.27 -2.80 -3.69 15.28 -2.18 -2.37 14.77 2 0 8.65 -999 ? CH3 ACT A 117 >TRP~A 58 -5.36 2.20 14.94 -3.28 0.09 17.52 -4.32 1.14 16.23 3 0 7.08 -999 ? CH3 ACT A 117 >PRO.A 59 -2.78 7.14 10.77 -2.99 7.52 12.96 -2.89 7.33 11.87 3 0 11.41 -999 ? OXT ACT A 117 >GLN.A 60 -7.59 9.44 12.56 -6.72 11.28 12.01 -7.16 10.36 12.29 2 0 14.55 -999 ? O ACT A 117 >ASN.A 61 -3.88 7.04 18.20 -3.77 6.25 20.17 -3.82 6.65 19.19 2 0 4.83 -999 ? O ACT A 117 >HIS^A 62 -7.51 12.17 21.18 -7.65 13.98 22.21 -7.58 13.07 21.69 3 0 11.86 -999 ? O ACT A 117 >ALA^A 63 -6.24 9.86 24.65 -5.02 9.49 25.42 -5.63 9.68 25.03 2 0 7.89 -999 ? O ACT A 117 >GLU^A 64 -11.19 12.86 26.78 -13.28 12.25 26.50 -12.24 12.56 26.64 2 0 15.73 -999 ? O ACT A 117 >ILE^A 65 -6.51 13.30 30.62 -5.58 12.26 30.63 -6.04 12.78 30.63 3 0 13.35 -999 ? O ACT A 117 >LYS^A 66 -10.69 12.15 32.49 -14.72 11.78 29.34 -12.71 11.97 30.92 2 0 17.52 -999 ? O ACT A 117 >ASP^A 67 -9.43 11.47 36.73 -9.20 11.90 38.84 -9.31 11.68 37.79 2 0 20.06 -999 ? O ACT A 117 >ALA^A 68 -5.27 13.55 36.59 -4.66 14.56 35.61 -4.97 14.05 36.10 2 0 17.50 -999 ? O ACT A 117 >GLN^A 69 -6.05 12.29 40.85 -7.01 13.98 41.71 -6.53 13.13 41.28 2 0 22.61 -999 ? O ACT A 117 >GLN^A 70 2.04 14.39 41.93 3.60 15.68 41.34 2.82 15.03 41.63 2 0 22.77 -999 ? O ACT A 117 >VAL^A 71 0.15 11.29 44.52 -1.45 9.85 45.10 -0.65 10.57 44.81 3 0 23.24 -999 ? O ACT A 117 >GLY.A 72 3.60 11.79 46.04 3.22 11.98 45.29 3.41 11.88 45.67 1 0 25.20 -999 ? O ACT A 117 >THR.A 73 5.89 11.59 43.05 7.71 10.75 43.73 6.80 11.17 43.39 2 0 23.87 -999 ? O ACT A 117 >TYR^A 74 3.81 7.08 42.22 5.55 5.22 43.30 4.68 6.15 42.76 3 0 20.98 -999 ? O ACT A 117 >VAL^A 75 1.02 10.68 38.56 1.32 12.50 37.35 1.17 11.59 37.96 3 0 17.44 -999 ? O ACT A 117 >LEU^A 76 -3.04 8.08 38.81 -2.41 7.08 40.58 -2.72 7.58 39.69 3 0 17.59 -999 ? O ACT A 117 >MET?A 77 -4.32 9.67 34.74 -2.29 12.84 32.80 -3.30 11.26 33.77 2 0 13.92 -999 ? O ACT A 117 >ARG^A 78 -10.69 6.77 35.49 -12.88 8.86 35.24 -11.78 7.82 35.37 2 0 18.20 -999 ? O ACT A 117 >GLU^A 79 -5.09 8.63 30.13 -3.16 8.18 29.47 -4.13 8.40 29.80 2 0 8.61 -999 ? O ACT A 117 >HIS^A 80 -12.70 7.30 26.56 -14.17 6.19 25.54 -13.44 6.74 26.05 3 0 13.44 -999 ? O ACT A 117 >VAL^A 81 -8.49 6.07 24.32 -6.45 5.23 24.48 -7.47 5.65 24.40 3 0 7.18 -999 ? O ACT A 117 >THR^A 82 -9.82 6.09 20.79 -11.71 7.09 20.31 -10.76 6.59 20.55 2 0 11.72 -999 ? O ACT A 117 >ARG.A 83 -5.63 2.63 19.51 -3.52 2.15 21.66 -4.57 2.39 20.58 2 0 -3.09 -999 ? O ACT A 117s >GLY.A 84 -9.61 5.57 15.23 -9.19 4.84 15.36 -9.40 5.20 15.29 1 0 11.73 -999 ? O ACT A 117 >PRO.A 85 -10.94 5.43 11.14 -9.39 4.30 12.35 -10.16 4.86 11.74 3 0 14.46 -999 ? O ACT A 117 >ALA.A 86 -6.03 1.85 11.31 -5.89 0.36 11.76 -5.96 1.11 11.54 2 0 11.74 -999 ? CH3 ACT A 117 >THR.A 87 -3.81 2.20 8.27 -2.37 3.66 8.82 -3.09 2.93 8.55 2 0 13.36 -999 ? OXT ACT A 117 >ASP.A 88 -2.03 -1.93 9.21 -3.14 -2.41 10.90 -2.59 -2.17 10.05 2 0 12.02 -999 ? CH3 ACT A 117 >GLY.A 89 -6.30 -3.01 7.21 -6.05 -2.89 7.97 -6.18 -2.95 7.59 1 0 16.52 -999 ? CH3 ACT A 117 >SER.A 90 -6.85 -4.05 10.85 -5.40 -2.63 12.18 -6.13 -3.34 11.52 2 0 11.72 -999 ? CH3 ACT A 117 >PRO.A 91 -10.10 -5.86 13.27 -9.68 -3.89 12.21 -9.89 -4.88 12.74 3 0 14.66 -999 ? CH3 ACT A 117 >LEU.A 92 -12.94 0.10 14.13 -13.27 2.22 14.48 -13.10 1.16 14.31 3 0 15.00 -999 ? CH3 ACT A 117 >VAL.A 93 -10.44 -0.89 17.93 -8.54 -1.19 18.81 -9.49 -1.04 18.37 3 0 10.17 -999 ? CH3 ACT A 117 >GLU.A 94 -14.16 -1.65 21.75 -15.94 -2.75 22.25 -15.05 -2.20 22.00 2 0 16.16 -999 ? CH3 ACT A 117 >PRO.A 95 -14.10 4.35 21.07 -13.01 2.59 21.96 -13.55 3.47 21.51 3 0 12.74 -999 ? O ACT A 117 >PHE^A 96 -9.14 0.98 25.33 -6.53 1.50 24.48 -7.83 1.24 24.90 3 0 7.60 -999 ? O ACT A 117 >ASP^A 97 -11.61 3.48 30.28 -13.25 4.47 29.38 -12.43 3.98 29.83 2 0 14.10 -999 ? O ACT A 117 >VAL^A 98 -7.21 2.85 31.06 -5.31 3.04 29.98 -6.26 2.95 30.52 3 0 9.49 -999 ? O ACT A 117 >VAL^A 99 -5.45 4.32 34.08 -6.11 4.75 36.14 -5.78 4.53 35.11 3 0 13.38 -999 ? O ACT A 117 >ALA^A 100 -1.87 5.30 33.29 -1.54 6.24 32.09 -1.70 5.77 32.69 2 0 9.83 -999 ? O ACT A 117 >VAL^A 101 0.41 5.36 36.29 0.00 4.24 38.14 0.21 4.80 37.22 3 0 14.61 -999 ? O ACT A 117 >TYR^A 102 2.70 9.02 33.99 1.12 9.18 31.67 1.91 9.10 32.83 3 0 11.96 -999 ? O ACT A 117 >SER^A 103 6.51 6.75 38.01 6.14 4.44 38.58 6.33 5.59 38.29 2 0 17.37 -999 ? O ACT A 117 >PHE^A 104 7.73 11.34 37.63 6.19 12.23 35.55 6.96 11.78 36.59 3 0 18.02 -999 ? O ACT A 117 >GLU^A 105 13.65 7.04 39.14 14.68 5.52 38.01 14.17 6.28 38.58 2 0 21.40 -999 ? OXT ACT A 117 >GLY.A 106 13.62 13.13 39.90 12.97 12.68 39.56 13.29 12.91 39.73 1 0 24.27 -999 ? OXT ACT A 117 >ASP.A 107 12.48 16.41 36.72 12.82 17.64 38.37 12.65 17.02 37.54 2 0 25.04 -999 ? OXT ACT A 117 >LYS^A 108 12.01 12.26 34.60 17.66 12.49 32.15 14.84 12.38 33.37 2 0 21.78 -999 ? OXT ACT A 117 >CYH^A 109 9.39 9.60 34.02 7.19 8.39 33.00 8.29 8.99 33.51 2 0 13.88 -999 ? OXT ACT A 117 >SER^A 110 10.91 6.20 34.92 10.51 6.04 37.30 10.71 6.12 36.11 2 0 18.47 -999 ? OXT ACT A 117 >ARG^A 111 7.39 0.57 35.68 8.45 -2.04 34.37 7.92 -0.74 35.03 2 0 15.42 -999 ? CH3 ACT A 117 >VAL^A 112 4.38 4.22 32.69 3.71 5.67 31.25 4.05 4.94 31.97 3 0 10.60 -999 ? O ACT A 117 >GLU^A 113 3.65 0.27 35.15 3.78 -1.26 36.64 3.71 -0.50 35.90 2 0 15.34 -999 ? CH3 ACT A 117 >PHE^A 114 -0.61 1.35 29.99 1.08 3.05 28.59 0.23 2.20 29.29 3 0 6.76 -999 ? O ACT A 117 >ILE^A 115 -4.75 0.06 35.69 -4.74 0.09 37.10 -4.75 0.08 36.40 3 0 14.59 -999 ? O ACT A 117 >ARG.A 116 -7.08 -2.47 28.36 -5.95 -1.70 25.69 -6.52 -2.09 27.03 2 0 7.34 -999 ? CH3 ACT A 117