REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 12-JAN-04 1S2X COMPND CAG-Z; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES; COMPND 5 MUTATION: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HELICOBACTER PYLORI; SOURCE 3 ORGANISM_TAXID: 210; SOURCE 4 GENE: CAGZ; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 6 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21 (DE3); SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PGEX-4T-3 AUTHOR L.CENDRON,A.SEYDEL,A.ANGELINI,R.BATTISTUTTA,G.ZANOTTI HET MSE A 21 8 HET MSE A 59 8 HET MSE A 144 8 HET MSE A 145 8 HET IPA A 201 4 SITE 1 AC1 1 SER A 124 >VAL.A 0 -57.88 58.45 38.51 -59.06 56.72 39.08 -58.47 57.59 38.80 3 0 39.58 -999 ? O2 IPA A 201 >ASP.A 1 -56.62 61.68 41.78 -58.67 62.18 41.85 -57.65 61.93 41.81 2 0 39.60 -999 ? O2 IPA A 201 >GLU.A 2 -58.91 57.58 45.39 -58.02 57.07 47.24 -58.46 57.33 46.31 2 0 33.87 -999 ? O2 IPA A 201 >LEU.A 3 -53.88 55.26 40.85 -55.11 53.86 39.76 -54.50 54.56 40.30 3 0 35.03 -999 ? O2 IPA A 201 >GLY.A 4 -50.28 55.22 43.30 -50.84 54.94 43.85 -50.56 55.08 43.57 1 0 30.54 -999 ? O2 IPA A 201 >PHE.A 5 -49.87 52.17 48.44 -50.06 50.97 50.94 -49.96 51.57 49.69 3 0 24.66 -999 ? O2 IPA A 201 >ASN~A 6 -53.10 57.88 48.07 -53.59 58.84 46.24 -53.35 58.36 47.16 2 0 32.11 -999 ? O2 IPA A 201 >GLU~A 7 -50.45 61.07 50.88 -48.78 60.95 49.60 -49.61 61.01 50.24 2 0 28.24 -999 ? C3 IPA A 201 >ALA~A 8 -54.59 58.22 52.37 -55.73 58.93 51.65 -55.16 58.58 52.01 2 0 30.76 -999 ? O2 IPA A 201 >GLU~A 9 -55.43 53.24 49.23 -57.37 54.04 49.22 -56.40 53.64 49.22 2 0 31.24 -999 ? O2 IPA A 201 >ARG~A 10 -48.15 54.91 51.59 -47.65 57.83 50.92 -47.90 56.37 51.25 2 0 25.11 -999 ? O2 IPA A 201 >GLN~A 11 -53.87 57.63 57.81 -52.48 57.41 59.44 -53.17 57.52 58.62 2 0 24.63 -999 ? O2 IPA A 201 >LYS~A 12 -56.06 53.34 56.02 -60.65 55.36 55.91 -58.36 54.35 55.97 2 0 31.62 -999 ? O2 IPA A 201 >ILE~A 13 -52.88 49.82 55.24 -52.47 48.65 54.29 -52.68 49.23 54.77 3 0 23.27 -999 ? O2 IPA A 201 >LEU~A 14 -51.45 53.14 59.51 -49.31 53.45 59.21 -50.38 53.30 59.36 3 0 20.87 -999 ? O2 IPA A 201 >ASP~A 15 -56.45 53.59 60.91 -55.59 55.47 60.50 -56.02 54.53 60.71 2 0 26.03 -999 ? O2 IPA A 201 >SER~A 16 -56.97 49.28 60.03 -57.21 47.43 58.46 -57.09 48.35 59.25 2 0 25.67 -999 ? O2 IPA A 201 >ASN~A 17 -52.94 46.93 60.56 -53.40 45.44 59.10 -53.17 46.18 59.83 2 0 21.66 -999 ? O2 IPA A 201 >SER.A 18 -53.28 49.50 64.48 -54.90 51.09 65.36 -54.09 50.30 64.92 2 0 23.21 -999 ? O2 IPA A 201 >SER.A 19 -54.71 47.22 67.13 -56.20 45.84 68.43 -55.45 46.53 67.78 2 0 23.61 -999 ? O2 IPA A 201 >LEU.A 20 -51.12 43.96 66.56 -51.35 41.80 66.70 -51.23 42.88 66.63 3 0 18.46 -999 ? O2 IPA A 201 >MET?A 21 -49.59 48.03 68.12 -47.17 47.03 66.58 -48.38 47.53 67.35 2 0 14.70 -999 ? O2 IPA A 201 >ARG.A 22 -55.69 49.33 70.17 -58.25 50.72 71.14 -56.97 50.03 70.65 2 0 26.87 -999 ? O2 IPA A 201 >ASN~A 23 -50.62 50.63 74.68 -51.90 52.20 75.33 -51.26 51.42 75.01 2 0 22.91 -999 ? O2 IPA A 201 >ALA~A 24 -46.60 49.34 72.35 -46.21 49.06 70.91 -46.40 49.20 71.63 2 0 15.25 -999 ? O2 IPA A 201 >ASN~A 25 -44.10 53.55 72.79 -43.66 53.34 70.72 -43.88 53.44 71.75 2 0 15.19 -999 ? O2 IPA A 201 >GLU~A 26 -47.65 54.50 76.61 -48.65 54.60 74.72 -48.15 54.55 75.66 2 0 21.10 -999 ? O2 IPA A 201 >VAL~A 27 -45.81 48.88 77.45 -46.81 47.04 76.84 -46.31 47.96 77.14 3 0 18.13 -999 ? O2 IPA A 201 >ARG~A 28 -39.33 50.56 75.42 -36.71 51.73 76.57 -38.02 51.14 76.00 2 0 13.41 -999 ? C2 IPA A 201 >ASP~A 29 -41.98 53.27 78.42 -41.06 54.23 76.77 -41.52 53.75 77.59 2 0 16.98 -999 ? C2 IPA A 201 >LYS~A 30 -43.17 50.55 81.70 -47.29 48.74 85.19 -45.23 49.65 83.45 2 0 24.74 -999 ? C2 IPA A 201 >PHE~A 31 -41.03 44.76 80.58 -39.59 42.44 81.13 -40.31 43.60 80.86 3 0 16.82 -999 ? C2 IPA A 201 >ILE~A 32 -37.75 49.54 80.04 -36.69 48.89 79.63 -37.22 49.21 79.84 3 0 15.23 -999 ? C2 IPA A 201 >GLN~A 33 -39.23 53.16 83.33 -37.26 53.83 83.85 -38.24 53.50 83.59 2 0 20.52 -999 ? C2 IPA A 201 >ASN~A 34 -41.42 47.54 86.30 -42.69 49.08 87.05 -42.05 48.31 86.68 2 0 23.80 -999 ? C2 IPA A 201 >TYR~A 35 -39.56 43.57 85.27 -41.86 42.67 86.55 -40.71 43.12 85.91 3 0 21.50 -999 ? C2 IPA A 201 >ALA~A 36 -34.55 46.35 83.44 -34.74 46.42 81.94 -34.64 46.38 82.69 2 0 15.91 -999 ? C2 IPA A 201 >THR~A 37 -33.07 49.37 85.23 -34.61 50.45 86.30 -33.84 49.91 85.76 2 0 20.94 -999 ? C2 IPA A 201 >SER~A 38 -30.99 47.09 87.51 -31.87 44.81 87.70 -31.43 45.95 87.61 2 0 21.17 -999 ? C1 IPA A 201 >LEU~A 39 -29.30 45.87 83.01 -30.30 44.29 81.97 -29.80 45.08 82.49 3 0 15.99 -999 ? C1 IPA A 201 >LYS~A 40 -27.02 49.12 85.01 -25.14 53.03 83.41 -26.08 51.07 84.21 2 0 20.10 -999 ? C1 IPA A 201 >ASP~A 41 -26.68 48.04 89.72 -27.61 49.93 89.90 -27.15 48.99 89.81 2 0 24.36 -999 ? C1 IPA A 201 >SER~A 42 -24.50 44.63 87.08 -25.84 44.12 85.10 -25.17 44.38 86.09 2 0 19.12 -999 ? C1 IPA A 201 >ASN.A 43 -21.09 42.74 90.05 -22.35 43.27 91.66 -21.72 43.01 90.85 2 0 26.39 -999 ? C1 IPA A 201 >ASP~A 44 -18.56 41.11 86.76 -19.72 39.54 87.55 -19.14 40.32 87.15 2 0 23.94 -999 ? C1 IPA A 201 >PRO~A 45 -17.68 41.04 82.13 -19.69 40.86 83.13 -18.68 40.95 82.63 3 0 20.15 -999 ? C1 IPA A 201 >GLN~A 46 -20.00 35.40 82.88 -20.99 35.25 80.99 -20.49 35.33 81.93 2 0 19.16 -999 ? C1 IPA A 201 >ASP~A 47 -23.05 39.86 87.60 -24.56 40.51 88.94 -23.80 40.18 88.27 2 0 23.33 -999 ? C1 IPA A 201 >PHE~A 48 -24.81 42.41 81.40 -26.18 43.32 79.13 -25.49 42.86 80.26 3 0 14.60 -999 ? C1 IPA A 201 >LEU~A 49 -24.89 37.08 81.00 -24.33 37.53 78.97 -24.61 37.31 79.98 3 0 15.91 -999 ? C1 IPA A 201 >ARG~A 50 -27.44 34.20 87.18 -24.80 33.93 88.75 -26.12 34.07 87.96 2 0 24.80 -999 ? C1 IPA A 201 >ARG~A 51 -28.07 42.44 87.36 -27.28 43.85 89.96 -27.67 43.15 88.66 2 0 23.60 -999 ? C1 IPA A 201 >VAL~A 52 -30.29 39.39 81.40 -29.33 39.97 79.53 -29.81 39.68 80.47 3 0 14.39 -999 ? C1 IPA A 201 >GLN~A 53 -29.85 33.94 81.76 -29.32 32.05 82.56 -29.59 33.00 82.16 2 0 19.66 -999 ? C1 IPA A 201 >GLU~A 54 -34.34 37.66 87.22 -35.33 35.80 87.45 -34.83 36.73 87.33 2 0 22.69 -999 ? C1 IPA A 201 >LEU~A 55 -34.16 40.88 81.78 -34.92 42.81 81.11 -34.54 41.84 81.45 3 0 15.42 -999 ? C1 IPA A 201 >ARG~A 56 -36.59 36.07 77.07 -36.75 34.45 74.45 -36.67 35.26 75.76 2 0 13.42 -999 ? C1 IPA A 201 >ILE~A 57 -37.17 34.52 83.81 -36.83 33.44 84.66 -37.00 33.98 84.23 3 0 21.00 -999 ? C1 IPA A 201 >ASN~A 58 -38.99 39.68 84.41 -38.58 39.21 86.44 -38.79 39.45 85.43 2 0 21.78 -999 ? C1 IPA A 201 >MET?A 59 -40.50 39.11 80.11 -37.44 40.17 77.38 -38.97 39.64 78.74 2 0 13.10 -999 ? C2 IPA A 201 >GLN~A 60 -40.25 34.06 78.93 -40.82 33.15 77.07 -40.53 33.60 78.00 2 0 17.61 -999 ? O2 IPA A 201 >LYS~A 61 -43.91 35.92 83.13 -40.58 34.41 88.29 -42.25 35.16 85.71 2 0 25.51 -999 ? C1 IPA A 201 >ASN~A 62 -44.57 40.55 82.13 -44.37 41.10 84.18 -44.47 40.83 83.16 2 0 21.98 -999 ? O2 IPA A 201 >PHE.A 63 -48.40 36.40 79.31 -49.15 34.08 80.59 -48.77 35.24 79.95 3 0 23.10 -999 ? O2 IPA A 201 >ILE.A 64 -42.90 40.77 76.93 -41.79 40.87 75.77 -42.34 40.82 76.35 3 0 14.63 -999 ? O2 IPA A 201 >SER.A 65 -44.30 38.76 73.06 -45.32 36.69 72.26 -44.81 37.72 72.66 2 0 15.88 -999 ? O2 IPA A 201 >PHE~A 66 -40.24 40.49 70.72 -38.75 41.77 72.66 -39.50 41.13 71.69 3 0 9.40 -999 ? O2 IPA A 201 >ASP~A 67 -44.95 35.93 68.49 -43.27 34.65 68.79 -44.11 35.29 68.64 2 0 14.34 -999 ? O2 IPA A 201 >ALA~A 68 -47.39 39.71 67.92 -47.97 40.42 69.13 -47.68 40.06 68.53 2 0 15.93 -999 ? O2 IPA A 201 >TYR~A 69 -44.23 43.83 67.97 -44.59 45.11 70.42 -44.41 44.47 69.20 3 0 12.11 -999 ? O2 IPA A 201 >TYR~A 70 -43.63 37.36 62.82 -43.03 35.85 60.53 -43.33 36.61 61.68 3 0 13.44 -999 ? O2 IPA A 201 >ASN~A 71 -49.10 38.57 63.77 -48.67 36.65 64.62 -48.88 37.61 64.19 2 0 17.48 -999 ? O2 IPA A 201 >TYR~A 72 -48.36 45.42 63.24 -48.47 48.00 62.16 -48.42 46.71 62.70 3 0 16.11 -999 ? O2 IPA A 201 >LEU~A 73 -44.56 43.17 60.23 -43.30 44.79 60.89 -43.93 43.98 60.56 3 0 12.23 -999 ? O2 IPA A 201 >ASN~A 74 -47.40 38.89 58.56 -47.86 37.55 56.96 -47.63 38.22 57.76 2 0 18.53 -999 ? O2 IPA A 201 >ASN~A 75 -51.68 41.97 59.44 -52.07 40.24 60.60 -51.88 41.11 60.02 2 0 20.25 -999 ? O2 IPA A 201 >LEU~A 76 -48.72 46.00 57.97 -47.90 47.98 57.58 -48.31 46.99 57.77 3 0 17.66 -999 ? O2 IPA A 201 >VAL~A 77 -47.52 43.88 54.36 -45.50 43.08 54.18 -46.51 43.48 54.27 3 0 17.83 -999 ? O2 IPA A 201 >LEU~A 78 -50.94 40.52 53.81 -51.91 38.78 52.92 -51.43 39.65 53.36 3 0 22.73 -999 ? O2 IPA A 201 >ALA~A 79 -52.91 44.40 53.24 -53.39 45.08 54.51 -53.15 44.74 53.87 2 0 23.43 -999 ? O2 IPA A 201 >SER~A 80 -50.54 46.80 51.44 -49.25 48.04 53.12 -49.89 47.42 52.28 2 0 21.09 -999 ? O2 IPA A 201 >TYR~A 81 -49.29 41.89 47.80 -49.15 40.24 45.57 -49.22 41.06 46.68 3 0 25.27 -999 ? O2 IPA A 201 >ASN~A 82 -54.44 43.05 49.41 -54.13 40.96 49.73 -54.28 42.00 49.57 2 0 26.79 -999 ? O2 IPA A 201 >ARG~A 83 -55.62 49.94 47.81 -57.39 52.03 46.42 -56.50 50.98 47.12 2 0 32.25 -999 ? O2 IPA A 201 >CYH~A 84 -51.37 47.86 45.38 -49.38 49.01 46.97 -50.38 48.44 46.18 2 0 25.50 -999 ? O2 IPA A 201 >LYS~A 85 -52.26 44.76 43.35 -53.24 39.57 42.51 -52.75 42.17 42.93 2 0 31.20 -999 ? O2 IPA A 201 >GLN~A 86 -57.81 47.35 43.88 -59.52 47.06 45.13 -58.66 47.20 44.50 2 0 33.84 -999 ? O2 IPA A 201 >GLU~A 87 -54.40 51.06 44.05 -53.29 52.61 44.98 -53.84 51.84 44.52 2 0 30.37 -999 ? O2 IPA A 201 >LYS~A 88 -52.10 47.89 39.64 -47.69 44.20 37.63 -49.90 46.04 38.63 2 0 31.76 -999 ? O2 IPA A 201 >THR~A 89 -54.88 45.99 37.91 -55.77 44.04 38.24 -55.33 45.02 38.08 2 0 35.78 -999 ? O2 IPA A 201 >PHE~A 90 -58.92 50.77 38.34 -60.79 52.65 37.51 -59.86 51.71 37.93 3 0 39.52 -999 ? O2 IPA A 201 >ALA~A 91 -54.44 51.05 36.11 -53.11 51.44 36.71 -53.78 51.24 36.41 2 0 36.16 -999 ? O2 IPA A 201 >GLU~A 92 -51.81 47.10 34.58 -51.23 45.21 35.30 -51.52 46.15 34.94 2 0 35.55 -999 ? O2 IPA A 201 >SER~A 93 -57.47 48.28 32.84 -58.20 46.32 34.10 -57.83 47.30 33.47 2 0 40.59 -999 ? O2 IPA A 201 >THR~A 94 -57.78 52.05 32.61 -58.81 53.08 34.25 -58.30 52.57 33.43 2 0 41.80 -999 ? O2 IPA A 201 >ILE~A 95 -53.51 53.80 32.32 -52.82 54.85 33.23 -53.17 54.33 32.78 3 0 40.06 -999 ? O2 IPA A 201 >LYS.A 96 -53.79 53.21 27.52 -58.38 51.03 28.24 -56.09 52.12 27.88 2 0 45.89 -999 ? O2 IPA A 201 >ASN~A 97 -50.15 56.47 27.42 -48.27 57.06 26.63 -49.21 56.76 27.03 2 0 44.00 -999 ? O2 IPA A 201 >GLU~A 98 -48.06 50.24 26.73 -47.67 49.54 24.75 -47.87 49.89 25.74 2 0 43.91 -999 ? O2 IPA A 201 >LEU~A 99 -44.62 55.92 28.59 -43.62 55.65 26.67 -44.12 55.79 27.63 3 0 41.36 -999 ? C3 IPA A 201 >THR~A 100 -47.95 56.67 31.55 -49.46 58.21 31.19 -48.70 57.44 31.37 2 0 40.87 -999 ? O2 IPA A 201 >LEU~A 101 -49.44 52.08 32.14 -50.43 50.27 32.89 -49.93 51.17 32.51 3 0 38.02 -999 ? O2 IPA A 201 >GLY~A 102 -45.25 52.82 33.92 -45.83 53.40 34.14 -45.54 53.11 34.03 1 0 35.25 -999 ? O2 IPA A 201 >GLU~A 103 -45.54 58.24 34.46 -43.74 58.95 35.29 -44.64 58.60 34.88 2 0 35.38 -999 ? C3 IPA A 201 >PHE~A 104 -50.47 55.72 37.47 -51.87 58.14 37.36 -51.17 56.93 37.42 3 0 36.12 -999 ? O2 IPA A 201 >VAL~A 105 -46.78 51.04 38.30 -46.67 49.21 37.11 -46.73 50.13 37.71 3 0 31.85 -999 ? O2 IPA A 201 >ALA~A 106 -43.49 52.53 39.48 -42.55 53.39 38.65 -43.02 52.96 39.07 2 0 30.24 -999 ? C3 IPA A 201 >GLU~A 107 -46.72 56.73 42.87 -45.48 58.30 43.56 -46.10 57.52 43.22 2 0 29.12 -999 ? C3 IPA A 201 >ILE~A 108 -48.41 51.37 42.54 -49.64 50.73 42.23 -49.02 51.05 42.39 3 0 29.26 -999 ? O2 IPA A 201 >SER~A 109 -44.63 49.62 43.97 -43.19 49.57 42.02 -43.91 49.59 43.00 2 0 26.44 -999 ? O2 IPA A 201 >ASP~A 110 -41.61 53.45 44.46 -40.25 53.11 42.88 -40.93 53.28 43.67 2 0 25.57 -999 ? C3 IPA A 201 >ASN~A 111 -45.85 54.22 47.59 -45.46 56.16 46.84 -45.65 55.19 47.21 2 0 25.77 -999 ? O2 IPA A 201 >PHE~A 112 -45.68 47.23 48.46 -45.54 44.70 49.63 -45.61 45.96 49.05 3 0 21.09 -999 ? O2 IPA A 201 >ASN~A 113 -40.46 49.24 48.14 -38.65 48.27 48.76 -39.56 48.76 48.45 2 0 18.42 -999 ? O2 IPA A 201 >ASN~A 114 -41.08 53.64 50.62 -39.32 53.67 49.41 -40.20 53.65 50.01 2 0 19.79 -999 ? C3 IPA A 201 >PHE~A 115 -46.74 52.00 53.92 -48.78 51.53 55.76 -47.76 51.77 54.84 3 0 20.05 -999 ? O2 IPA A 201 >THR~A 116 -43.69 48.52 54.41 -44.10 47.19 52.74 -43.89 47.85 53.58 2 0 17.47 -999 ? O2 IPA A 201 >CYH~A 117 -39.93 48.73 54.88 -38.56 47.50 52.78 -39.24 48.12 53.83 2 0 14.57 -999 ? O2 IPA A 201 >ASP~A 118 -40.84 53.18 56.79 -39.66 54.25 55.39 -40.25 53.71 56.09 2 0 15.77 -999 ? C3 IPA A 201 >GLU~A 119 -45.29 50.81 58.97 -45.59 51.60 60.90 -45.44 51.20 59.93 2 0 15.63 -999 ? O2 IPA A 201 >VAL~A 120 -40.60 47.00 59.67 -40.09 45.21 58.51 -40.34 46.10 59.09 3 0 10.23 -999 ? O2 IPA A 201 >ALA~A 121 -37.72 49.31 60.74 -37.07 50.39 59.89 -37.39 49.85 60.31 2 0 9.43 -999 ? C3 IPA A 201 >ARG~A 122 -43.17 53.11 63.67 -45.57 51.74 64.97 -44.37 52.42 64.32 2 0 14.95 -999 ? O2 IPA A 201 >ILE~A 123 -41.89 46.65 64.14 -42.67 46.76 64.40 -42.28 46.71 64.27 3 0 9.95 -999 ? O2 IPA A 201 >SER~A 124 -37.41 46.50 64.54 -35.27 45.88 63.69 -36.34 46.19 64.11 2 0 -3.70 -999 ? O2 IPA A 201s >ASP~A 125 -36.34 51.00 66.04 -34.94 51.58 64.55 -35.64 51.29 65.29 2 0 7.04 -999 ? C3 IPA A 201 >LEU~A 126 -40.40 49.03 68.93 -42.02 49.08 70.38 -41.21 49.06 69.66 3 0 10.59 -999 ? O2 IPA A 201 >VAL~A 127 -38.03 45.37 69.69 -38.70 43.47 68.87 -38.37 44.42 69.28 3 0 6.61 -999 ? O2 IPA A 201 >ALA~A 128 -34.35 46.17 69.90 -33.51 46.84 68.82 -33.93 46.50 69.36 2 0 3.77 -999 ? C2 IPA A 201 >SER~A 129 -35.10 48.73 72.63 -37.36 49.54 72.82 -36.23 49.14 72.73 2 0 9.89 -999 ? C2 IPA A 201 >TYR~A 130 -38.42 44.98 74.81 -41.12 45.56 74.98 -39.77 45.27 74.89 3 0 11.60 -999 ? O2 IPA A 201 >LEU~A 131 -31.27 44.99 74.97 -29.36 44.38 75.84 -30.32 44.69 75.40 3 0 8.89 -999 ? C1 IPA A 201 >PRO~A 132 -32.93 48.53 79.10 -32.38 48.62 76.92 -32.65 48.57 78.01 3 0 12.31 -999 ? C2 IPA A 201 >ARG~A 133 -26.45 51.38 74.80 -23.38 50.90 74.68 -24.91 51.14 74.74 2 0 13.06 -999 ? C3 IPA A 201 >GLU~A 134 -31.93 54.10 79.51 -33.36 53.50 78.07 -32.64 53.80 78.79 2 0 14.79 -999 ? C2 IPA A 201 >TYR~A 135 -31.61 51.26 82.27 -33.37 53.35 82.81 -32.49 52.30 82.54 3 0 17.91 -999 ? C2 IPA A 201 >LEU~A 136 -25.95 48.95 78.56 -27.36 48.08 77.14 -26.66 48.52 77.85 3 0 12.96 -999 ? C1 IPA A 201 >PRO.A 137 -24.07 46.50 82.89 -23.90 48.58 82.01 -23.98 47.54 82.45 3 0 17.66 -999 ? C1 IPA A 201 >PRO.A 138 -19.87 51.14 83.56 -20.77 50.40 81.64 -20.32 50.77 82.60 3 0 20.39 -999 ? C1 IPA A 201 >PHE.A 139 -18.74 46.23 82.94 -20.70 45.15 84.62 -19.72 45.69 83.78 3 0 20.47 -999 ? C1 IPA A 201 >ILE.A 140 -21.96 45.83 78.44 -22.19 44.53 79.00 -22.08 45.18 78.72 3 0 14.93 -999 ? C1 IPA A 201 >ASP~A 141 -17.79 44.73 74.42 -17.81 42.59 74.50 -17.80 43.66 74.46 2 0 15.09 -999 ? C1 IPA A 201 >GLY~A 142 -20.79 44.65 71.39 -20.48 44.12 71.96 -20.64 44.39 71.67 1 0 11.01 -999 ? C1 IPA A 201 >ASN~A 143 -18.91 40.27 72.18 -18.94 38.15 71.96 -18.92 39.21 72.07 2 0 13.92 -999 ? C1 IPA A 201 >MET?A 144 -22.00 40.71 75.36 -20.71 38.66 77.64 -21.36 39.69 76.50 2 0 15.59 -999 ? C1 IPA A 201 >MET?A 145 -24.75 42.90 73.85 -24.43 47.01 73.19 -24.59 44.96 73.52 2 0 9.72 -999 ? C1 IPA A 201 >GLY~A 146 -24.98 40.27 71.11 -25.09 40.21 71.94 -25.03 40.24 71.52 1 0 7.91 -999 ? C1 IPA A 201 >VAL~A 147 -25.53 37.50 73.63 -24.12 36.24 74.70 -24.82 36.87 74.17 3 0 11.59 -999 ? C1 IPA A 201 >ALA~A 148 -28.08 39.61 75.58 -27.85 40.97 76.23 -27.97 40.29 75.91 2 0 10.32 -999 ? C1 IPA A 201 >PHE~A 149 -29.21 42.21 70.92 -28.95 44.97 70.74 -29.08 43.59 70.83 3 0 4.50 -999 ? C1 IPA A 201 >GLN~A 150 -28.07 35.92 70.29 -26.32 34.79 69.78 -27.20 35.35 70.04 2 0 10.20 -999 ? C1 IPA A 201 >ILE~A 151 -30.34 35.84 76.77 -29.67 35.52 77.95 -30.00 35.68 77.36 3 0 13.29 -999 ? C1 IPA A 201 >LEU~A 152 -33.63 39.79 75.39 -33.05 40.83 77.24 -33.34 40.31 76.31 3 0 10.55 -999 ? C1 IPA A 201 >GLY~A 153 -35.43 36.84 72.17 -34.92 37.47 72.10 -35.18 37.15 72.13 1 0 9.89 -999 ? C1 IPA A 201 >ILE~A 154 -33.79 41.10 70.64 -33.69 42.43 71.09 -33.74 41.77 70.87 3 0 5.53 -999 ? C1 IPA A 201 >ASP~A 155 -30.78 37.29 68.36 -29.70 36.47 66.74 -30.24 36.88 67.55 2 0 7.06 -999 ? C1 IPA A 201 >ASP~A 156 -35.16 34.42 67.93 -36.36 33.02 66.92 -35.76 33.72 67.42 2 0 11.56 -999 ? O2 IPA A 201 >PHE~A 157 -38.77 40.15 66.59 -40.74 41.81 65.55 -39.75 40.98 66.07 3 0 7.55 -999 ? O2 IPA A 201 >GLY~A 158 -34.59 39.78 63.87 -34.98 39.01 63.84 -34.78 39.40 63.85 1 0 4.88 -999 ? O2 IPA A 201 >LYS~A 159 -34.40 36.53 61.87 -30.32 33.67 63.99 -32.36 35.10 62.93 2 0 10.14 -999 ? C1 IPA A 201 >LYS~A 160 -38.15 36.47 61.60 -42.21 34.91 65.41 -40.18 35.69 63.50 2 0 13.03 -999 ? O2 IPA A 201 >LEU~A 161 -37.59 41.32 61.35 -38.95 42.55 62.53 -38.27 41.94 61.94 3 0 6.91 -999 ? O2 IPA A 201 >ASN~A 162 -34.21 38.52 58.07 -32.78 39.55 59.26 -33.50 39.03 58.66 2 0 7.80 -999 ? O2 IPA A 201 >GLU~A 163 -37.59 34.56 57.55 -38.56 33.02 58.61 -38.08 33.79 58.08 2 0 14.24 -999 ? O2 IPA A 201 >ILE~A 164 -41.25 40.20 57.32 -42.51 40.75 58.01 -41.88 40.48 57.67 3 0 12.59 -999 ? O2 IPA A 201 >VAL~A 165 -38.26 41.95 54.48 -36.67 43.34 55.06 -37.47 42.64 54.77 3 0 11.94 -999 ? O2 IPA A 201 >GLN~A 166 -35.36 37.76 52.50 -34.49 35.88 52.98 -34.93 36.82 52.74 2 0 15.15 -999 ? O2 IPA A 201 >ASP~A 167 -42.18 38.10 52.14 -44.01 37.71 51.20 -43.10 37.90 51.67 2 0 19.34 -999 ? O2 IPA A 201 >ILE~A 168 -41.15 43.54 51.76 -41.23 44.73 52.56 -41.19 44.14 52.16 3 0 15.91 -999 ? O2 IPA A 201 >GLY~A 169 -38.77 42.21 48.23 -39.49 41.80 48.24 -39.13 42.00 48.24 1 0 18.53 -999 ? O2 IPA A 201 >THR~A 170 -40.60 39.43 46.41 -40.53 37.31 46.60 -40.56 38.37 46.50 2 0 21.64 -999 ? O2 IPA A 201 >LYS~A 171 -43.88 41.30 46.55 -46.88 38.57 50.69 -45.38 39.93 48.62 2 0 21.26 -999 ? O2 IPA A 201 >TYR~A 172 -40.22 46.06 44.90 -39.19 48.07 43.28 -39.70 47.07 44.09 3 0 22.89 -999 ? O2 IPA A 201 >ILE~A 173 -40.26 40.81 42.42 -39.30 41.13 42.09 -39.78 40.97 42.26 3 0 24.63 -999 ? O2 IPA A 201 >ILE~A 174 -45.32 40.38 42.54 -46.25 39.17 42.80 -45.78 39.78 42.67 3 0 26.75 -999 ? O2 IPA A 201 >LEU~A 175 -46.10 45.40 43.24 -47.82 45.32 44.56 -46.96 45.36 43.90 3 0 26.01 -999 ? O2 IPA A 201 >SER~A 176 -43.33 46.38 39.84 -41.13 45.52 40.33 -42.23 45.95 40.09 2 0 26.73 -999 ? O2 IPA A 201 >LYS~A 177 -43.47 44.01 36.83 -43.30 39.27 34.83 -43.38 41.64 35.83 2 0 32.93 -999 ? O2 IPA A 201 >ASN.A 178 -40.97 45.97 33.22 -39.37 46.26 34.61 -40.17 46.11 33.91 2 0 31.85 -999 ? O2 IPA A 201 >LYS.A 179 -44.59 46.93 30.89 -48.76 48.13 33.98 -46.67 47.53 32.43 2 0 35.74 -999 ? O2 IPA A 201