REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 30-SEP-06 2IJR COMPND HYPOTHETICAL PROTEIN API92; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: YERSINIA PSEUDOTUBERCULOSIS; SOURCE 3 ORGANISM_TAXID: 633; SOURCE 4 GENE: API92; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3) CODON+RIL; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PSGX3 AUTHOR X.JIN,T.MIN,J.B.BONANNO,J.M.SAUDER,S.WASSERMAN,D.SMITH, AUTHOR 2 S.K.BURLEY,L.SHAPIRO,NEW YORK SGX RESEARCH CENTER FOR AUTHOR 3 STRUCTURAL GENOMICS (NYSGXRC) HET MSE A 21 8 HET MSE A 58 8 HET MSE A 131 8 HET MSE A 160 8 HET MSE A 169 8 HET MSE A 171 8 HET MSE A 204 8 HET MSE A 238 8 >ALA.A 1 74.66 -7.86 112.36 73.11 -8.03 112.49 73.88 -7.94 112.43 2 0 1000.00 -999 ? >LEU.A 2 76.64 -4.18 114.87 77.60 -3.56 116.72 77.12 -3.87 115.80 3 0 1000.00 -999 ? >GLU.A 3 74.86 -9.50 117.98 72.79 -9.61 117.30 73.82 -9.55 117.64 2 0 1000.00 -999 ? >TRP^A 4 73.15 -2.74 118.26 73.75 0.99 119.37 73.45 -0.87 118.82 3 0 1000.00 -999 ? >CYH^A 5 74.17 -4.86 124.74 75.48 -5.28 127.20 74.83 -5.07 125.97 2 0 1000.00 -999 ? >LYS^A 6 71.20 -4.40 127.03 67.24 -2.97 127.98 69.22 -3.68 127.50 2 0 1000.00 -999 ? >ASN^A 7 72.95 -1.20 130.22 74.76 -1.51 129.14 73.85 -1.35 129.68 2 0 1000.00 -999 ? >ARG^A 8 66.92 -4.53 132.62 64.61 -4.22 134.62 65.76 -4.37 133.62 2 0 1000.00 -999 ? >LEU^A 9 71.09 1.76 135.70 73.08 1.81 134.91 72.09 1.79 135.30 3 0 1000.00 -999 ? >GLU^A 10 67.12 -0.35 141.03 67.41 -0.78 143.18 67.27 -0.56 142.10 2 0 1000.00 -999 ? >ILE^A 11 70.63 5.18 140.15 70.78 6.27 139.34 70.71 5.73 139.74 3 0 1000.00 -999 ? >THR^A 12 69.53 5.58 144.60 69.16 3.46 145.27 69.34 4.52 144.94 2 0 1000.00 -999 ? >GLY.A 13 69.81 8.04 146.70 69.95 8.35 145.83 69.88 8.19 146.27 1 0 1000.00 -999 ? >ARG~A 14 70.01 12.24 150.25 67.80 14.01 151.45 68.91 13.13 150.85 2 0 1000.00 -999 ? >SER~A 15 66.53 13.24 145.66 64.66 14.80 145.64 65.60 14.02 145.65 2 0 1000.00 -999 ? >VAL~A 16 68.52 16.25 144.38 69.83 17.80 145.25 69.18 17.02 144.82 3 0 1000.00 -999 ? >PHE~A 17 73.16 14.24 144.58 74.62 15.92 146.29 73.89 15.08 145.43 3 0 1000.00 -999 ? >VAL~A 18 68.98 11.76 141.08 67.45 10.41 141.96 68.22 11.09 141.52 3 0 1000.00 -999 ? >ASP~A 19 66.90 16.17 140.32 65.21 15.83 141.49 66.06 16.00 140.90 2 0 1000.00 -999 ? >ILE~A 20 71.99 16.86 138.63 73.14 17.15 139.20 72.56 17.01 138.92 3 0 1000.00 -999 ? >MET?A 21 71.26 12.59 136.87 72.39 8.51 137.29 71.82 10.55 137.08 2 0 1000.00 -999 ? >GLN~A 22 65.32 12.56 135.27 63.60 12.63 136.49 64.46 12.59 135.88 2 0 1000.00 -999 ? >GLN~A 23 68.19 17.71 134.60 68.63 18.93 136.29 68.41 18.32 135.45 2 0 1000.00 -999 ? >TRP~A 24 75.03 12.99 131.63 74.84 9.12 131.72 74.93 11.06 131.67 3 0 1000.00 -999 ? >VAL~A 25 69.66 10.94 131.07 68.58 9.19 131.93 69.12 10.07 131.50 3 0 1000.00 -999 ? >THR~A 26 67.34 13.43 129.33 65.29 13.88 129.83 66.31 13.66 129.58 2 0 1000.00 -999 ? >GLY~A 27 70.04 15.67 127.85 69.47 15.90 128.37 69.75 15.79 128.11 1 0 1000.00 -999 ? >GLU.A 28 66.39 18.31 130.68 65.09 18.59 132.42 65.74 18.45 131.55 2 0 1000.00 -999 ? >GLU.A 29 74.22 18.37 130.80 73.52 16.55 129.89 73.87 17.46 130.34 2 0 1000.00 -999 ? >VAL.A 30 74.40 22.01 128.15 74.47 24.17 128.60 74.44 23.09 128.37 3 0 1000.00 -999 ? >PRO~A 31 75.97 19.83 124.91 76.83 20.60 126.87 76.40 20.22 125.89 3 0 1000.00 -999 ? >LEU~A 32 80.42 23.46 128.86 79.21 24.96 129.98 79.81 24.21 129.42 3 0 1000.00 -999 ? >TYR~A 33 82.08 18.22 125.77 80.35 16.45 124.54 81.21 17.34 125.15 3 0 1000.00 -999 ? >ARG~A 34 79.86 18.42 121.10 81.37 18.49 118.44 80.62 18.45 119.77 2 0 1000.00 -999 ? >HIS~A 35 79.57 25.68 124.30 77.50 25.97 124.62 78.53 25.83 124.46 3 0 1000.00 -999 ? >ALA~A 36 85.19 24.19 123.55 85.83 23.43 124.69 85.51 23.81 124.12 2 0 1000.00 -999 ? >ILE~A 37 84.99 20.56 120.22 85.04 19.17 120.15 85.01 19.87 120.18 3 0 1000.00 -999 ? >GLN~A 38 81.14 23.42 117.70 79.17 24.08 117.23 80.15 23.75 117.47 2 0 1000.00 -999 ? >GLN~A 39 84.41 28.42 121.25 84.26 28.75 123.37 84.33 28.58 122.31 2 0 1000.00 -999 ? >SER~A 40 88.74 25.19 118.81 89.37 24.26 120.97 89.06 24.72 119.89 2 0 1000.00 -999 ? >ILE~A 41 86.50 23.74 114.75 85.78 22.68 114.16 86.14 23.21 114.45 3 0 1000.00 -999 ? >ARG~A 42 83.66 29.48 115.09 82.27 31.98 113.87 82.97 30.73 114.48 2 0 1000.00 -999 ? >LEU~A 43 90.91 28.69 117.67 90.40 30.12 119.25 90.66 29.41 118.46 3 0 1000.00 -999 ? >PHE~A 44 92.47 23.89 113.25 93.70 22.18 111.39 93.09 23.03 112.32 3 0 1000.00 -999 ? >LEU~A 45 89.19 27.53 110.64 88.28 25.76 109.74 88.74 26.64 110.19 3 0 1000.00 -999 ? >ALA~A 46 91.63 31.16 111.75 91.19 31.83 113.01 91.41 31.49 112.38 2 0 1000.00 -999 ? >GLY~A 47 95.19 30.06 112.56 94.73 29.88 111.89 94.96 29.97 112.22 1 0 1000.00 -999 ? >CYH~A 48 95.42 28.18 109.23 95.03 25.40 109.72 95.23 26.79 109.47 2 0 1000.00 -999 ? >ALA~A 49 94.21 31.33 107.42 92.88 31.98 107.66 93.54 31.65 107.54 2 0 1000.00 -999 ? >GLY~A 50 96.89 33.35 109.15 96.06 33.47 109.29 96.47 33.41 109.22 1 0 1000.00 -999 ? >ILE.A 51 92.89 36.03 110.06 91.92 35.76 108.87 92.41 35.90 109.47 3 0 1000.00 -999 ? >LEU.A 52 94.76 33.69 114.82 93.17 34.45 116.08 93.96 34.07 115.45 3 0 1000.00 -999 ? >LYS.A 53 99.40 34.00 114.34 100.83 37.56 109.06 100.12 35.78 111.70 2 0 1000.00 -999 ? >PRO.A 54 102.30 31.10 115.76 101.42 32.97 116.49 101.86 32.03 116.12 3 0 1000.00 -999 ? >VAL.A 55 103.82 35.61 118.86 103.31 36.79 120.67 103.57 36.20 119.76 3 0 1000.00 -999 ? >LYS.A 56 106.59 33.26 120.04 107.10 32.64 125.52 106.85 32.95 122.78 2 0 1000.00 -999 ? >CYH.A 57 108.19 31.46 117.21 110.10 30.53 115.53 109.15 31.00 116.37 2 0 1000.00 -999 ? >MET?A 58 107.04 27.81 117.39 103.86 28.49 120.27 105.45 28.15 118.83 2 0 1000.00 -999 ? >GLU.A 59 108.62 23.51 114.84 109.79 21.65 114.82 109.20 22.58 114.83 2 0 1000.00 -999 ? >TYR.A 60 100.58 22.23 115.58 98.67 20.35 116.37 99.62 21.29 115.97 3 0 1000.00 -999 ? >PRO.A 61 105.85 19.27 115.89 104.18 19.76 114.53 105.01 19.52 115.21 3 0 1000.00 -999 ? >PRO.A 62 100.87 17.29 115.94 101.58 17.82 113.89 101.23 17.56 114.92 3 0 1000.00 -999 ? >PHE~A 63 97.56 20.68 110.19 95.99 21.21 107.94 96.77 20.95 109.06 3 0 1000.00 -999 ? >PRO~A 64 103.89 20.89 109.79 102.14 22.17 110.30 103.02 21.53 110.05 3 0 1000.00 -999 ? >ARG~A 65 98.78 23.10 104.51 95.97 24.49 104.17 97.37 23.80 104.34 2 0 1000.00 -999 ? >LEU~A 66 98.26 25.00 112.55 97.05 25.92 114.10 97.65 25.46 113.33 3 0 1000.00 -999 ? >VAL~A 67 101.47 28.08 111.75 102.53 27.90 113.66 102.00 27.99 112.70 3 0 1000.00 -999 ? >SER~A 68 102.74 28.50 108.18 100.82 28.09 106.76 101.78 28.30 107.47 2 0 1000.00 -999 ? >HIS.A 69 99.73 32.19 106.90 98.44 31.45 105.43 99.08 31.82 106.17 3 0 1000.00 -999 ? >GLY.A 70 104.80 33.11 110.47 104.03 33.07 110.62 104.42 33.09 110.54 1 0 1000.00 -999 ? >THR.A 71 104.44 35.54 113.43 106.01 35.56 114.96 105.22 35.55 114.20 2 0 1000.00 -999 ? >GLY.A 72 102.72 37.51 115.09 103.06 38.21 114.79 102.89 37.86 114.94 1 0 1000.00 -999 ? >SER.A 73 102.62 41.01 116.58 100.91 42.72 116.21 101.77 41.86 116.40 2 0 1000.00 -999 ? >ALA.A 74 102.00 40.96 120.36 103.02 41.44 121.41 102.51 41.20 120.88 2 0 1000.00 -999 ? >VAL~A 75 98.20 41.88 120.29 97.54 42.55 118.31 97.87 42.21 119.30 3 0 1000.00 -999 ? >ALA~A 76 95.50 40.22 122.44 94.27 40.91 123.13 94.88 40.56 122.79 2 0 1000.00 -999 ? >SER~A 77 94.14 38.24 119.51 94.74 39.22 117.37 94.44 38.73 118.44 2 0 1000.00 -999 ? >ASN~A 78 98.31 36.91 117.57 99.09 38.90 117.76 98.70 37.90 117.66 2 0 1000.00 -999 ? >LEU~A 79 98.43 37.40 123.46 100.27 38.55 124.04 99.35 37.98 123.75 3 0 1000.00 -999 ? >ALA~A 80 95.22 34.18 123.05 93.84 34.69 122.83 94.53 34.44 122.94 2 0 1000.00 -999 ? >PHE~A 81 96.55 31.47 117.60 97.03 29.45 115.70 96.79 30.46 116.65 3 0 1000.00 -999 ? >GLN~A 82 101.31 32.65 121.40 103.24 31.88 121.68 102.28 32.26 121.54 2 0 1000.00 -999 ? >HIS~A 83 97.48 31.79 126.59 98.61 33.06 127.82 98.05 32.42 127.21 3 0 1000.00 -999 ? >TRP~A 84 92.52 26.82 121.44 93.65 25.44 117.92 93.08 26.13 119.68 3 0 1000.00 -999 ? >LEU~A 85 99.51 27.25 120.10 99.82 27.13 118.02 99.67 27.19 119.06 3 0 1000.00 -999 ? >ASP~A 86 99.93 26.36 125.38 101.71 27.63 125.07 100.82 26.99 125.23 2 0 1000.00 -999 ? >LEU~A 87 95.05 24.17 125.08 94.44 25.21 126.87 94.75 24.69 125.98 3 0 1000.00 -999 ? >LEU~A 88 96.32 22.69 120.22 95.47 21.99 118.39 95.89 22.34 119.30 3 0 1000.00 -999 ? >LEU~A 89 101.11 21.89 121.99 102.73 22.33 120.59 101.92 22.11 121.29 3 0 1000.00 -999 ? >LYS~A 90 99.29 19.16 125.18 97.94 22.19 129.74 98.62 20.68 127.46 2 0 1000.00 -999 ? >ASP.A 91 96.46 16.12 123.34 94.72 15.09 122.79 95.59 15.61 123.07 2 0 1000.00 -999 ? >ALA.A 92 94.36 19.04 126.75 94.20 20.51 126.98 94.28 19.78 126.87 2 0 1000.00 -999 ? >VAL.A 93 91.46 17.30 128.48 91.63 15.77 130.07 91.54 16.53 129.27 3 0 1000.00 -999 ? >LEU.A 94 88.25 18.33 126.95 88.03 19.74 125.22 88.14 19.04 126.08 3 0 1000.00 -999 ? >ASP.A 95 88.46 18.85 132.94 90.25 20.13 132.84 89.35 19.49 132.89 2 0 1000.00 -999 ? >GLY~A 96 87.42 22.40 133.57 86.82 22.52 133.25 87.12 22.46 133.41 1 0 1000.00 -999 ? >ASP~A 97 90.15 23.88 134.20 89.51 23.44 136.09 89.83 23.66 135.15 2 0 1000.00 -999 ? >THR~A 98 90.24 23.79 130.20 91.47 22.03 129.85 90.86 22.91 130.03 2 0 1000.00 -999 ? >ILE~A 99 85.26 23.92 129.30 84.95 23.17 128.14 85.10 23.54 128.72 3 0 1000.00 -999 ? >ARG~A 100 85.71 30.35 133.24 84.65 32.42 131.25 85.18 31.38 132.24 2 0 1000.00 -999 ? >GLN~A 101 92.41 28.46 129.57 93.90 27.02 129.93 93.15 27.74 129.75 2 0 1000.00 -999 ? >ILE~A 102 88.76 26.44 125.30 89.00 25.35 124.47 88.88 25.90 124.88 3 0 1000.00 -999 ? >ASP~A 103 84.99 30.55 125.64 84.07 30.33 127.35 84.53 30.44 126.50 2 0 1000.00 -999 ? >ARG~A 104 86.81 33.58 129.83 87.16 36.68 129.82 86.99 35.13 129.83 2 0 1000.00 -999 ? >ILE~A 105 92.23 31.71 124.82 93.05 30.55 125.74 92.64 31.13 125.28 3 0 1000.00 -999 ? >TYR~A 106 86.13 31.66 121.22 84.51 31.78 118.99 85.32 31.72 120.11 3 0 1000.00 -999 ? >LEU~A 107 86.58 36.25 125.18 85.35 38.03 125.82 85.96 37.14 125.50 3 0 1000.00 -999 ? >GLN~A 108 90.10 40.35 121.87 88.11 41.09 122.13 89.10 40.72 122.00 2 0 1000.00 -999 ? >SER.A 109 91.10 35.80 119.69 89.18 34.38 119.43 90.14 35.09 119.56 2 0 1000.00 -999 ? >GLY~A 110 88.08 37.88 118.89 88.23 37.15 118.57 88.15 37.52 118.73 1 0 1000.00 -999 ? >ILE~A 111 87.74 34.29 115.65 88.60 33.23 115.54 88.17 33.76 115.60 3 0 1000.00 -999 ? >ALA~A 112 83.35 35.22 117.62 82.90 35.35 119.04 83.13 35.29 118.33 2 0 1000.00 -999 ? >SER~A 113 83.04 38.59 115.88 84.23 40.71 116.19 83.64 39.65 116.04 2 0 1000.00 -999 ? >VAL~A 114 83.88 37.49 112.39 85.84 37.93 111.54 84.86 37.71 111.97 3 0 1000.00 -999 ? >LYS.A 115 82.07 37.60 110.41 79.73 40.83 112.75 80.90 39.22 111.58 2 0 1000.00 -999 ? >TRP.A 116 81.81 33.95 104.09 84.50 31.30 105.06 83.16 32.62 104.58 3 0 1000.00 -999 ? >GLU.A 117 80.90 38.49 103.16 80.26 38.68 105.17 80.58 38.59 104.17 2 0 1000.00 -999 ? >THR.A 118 85.20 40.66 105.92 84.65 41.20 107.96 84.93 40.93 106.94 2 0 1000.00 -999 ? >ILE.A 119 87.53 36.43 106.02 87.67 35.33 106.84 87.60 35.88 106.43 3 0 1000.00 -999 ? >PRO.A 120 91.91 38.53 104.36 89.94 38.17 103.35 90.92 38.35 103.85 3 0 1000.00 -999 ? >GLU~A 121 90.19 35.71 97.04 88.07 35.51 96.82 89.13 35.61 96.93 2 0 1000.00 -999 ? >GLY~A 122 92.69 34.40 100.60 92.06 33.64 100.79 92.38 34.02 100.69 1 0 1000.00 -999 ? >ALA~A 123 91.71 33.20 104.04 91.45 34.08 105.21 91.58 33.64 104.62 2 0 1000.00 -999 ? >ARG~A 124 85.35 34.51 102.43 85.96 37.04 100.82 85.66 35.78 101.62 2 0 1000.00 -999 ? >GLN~A 125 91.54 29.75 97.88 91.02 31.41 96.58 91.28 30.58 97.23 2 0 1000.00 -999 ? >ILE~A 126 93.02 28.69 103.71 94.38 28.81 104.12 93.70 28.75 103.91 3 0 1000.00 -999 ? >ILE~A 127 88.40 29.04 106.29 88.26 29.86 107.18 88.33 29.45 106.74 3 0 1000.00 -999 ? >THR~A 128 86.55 26.46 103.08 85.23 27.31 101.59 85.89 26.89 102.34 2 0 1000.00 -999 ? >GLN~A 129 90.80 22.66 100.66 92.49 22.92 99.34 91.64 22.79 100.00 2 0 1000.00 -999 ? >LEU~A 130 90.36 23.30 106.52 92.48 23.34 106.70 91.42 23.32 106.61 3 0 1000.00 -999 ? >MET?A 131 86.00 22.56 106.36 84.25 26.06 107.75 85.12 24.31 107.05 2 0 1000.00 -999 ? >ALA~A 132 85.20 20.71 103.11 85.62 21.14 101.76 85.41 20.93 102.43 2 0 1000.00 -999 ? >ARG~A 133 89.94 19.02 101.21 92.10 19.26 99.04 91.02 19.14 100.13 2 0 1000.00 -999 ? >GLN~A 134 89.26 18.22 108.57 89.51 16.19 109.15 89.39 17.20 108.86 2 0 1000.00 -999 ? >TYR~A 135 81.30 18.73 105.66 78.62 19.39 105.64 79.96 19.06 105.65 3 0 1000.00 -999 ? >PRO~A 136 83.72 13.61 106.58 82.56 15.19 107.74 83.14 14.40 107.16 3 0 1000.00 -999 ? >ASP~A 137 85.64 14.64 111.65 86.33 12.88 110.74 85.99 13.76 111.19 2 0 1000.00 -999 ? >TRP~A 138 86.16 18.69 112.77 88.14 21.44 110.80 87.15 20.07 111.78 3 0 1000.00 -999 ? >PHE~A 139 80.19 20.39 109.75 81.38 22.93 109.53 80.78 21.66 109.64 3 0 1000.00 -999 ? >GLY.A 140 78.56 14.97 112.33 78.59 15.22 111.55 78.57 15.09 111.94 1 0 1000.00 -999 ? >VAL.A 141 77.78 13.73 108.86 77.51 14.89 107.04 77.64 14.31 107.95 3 0 1000.00 -999 ? >ALA.A 142 78.64 10.31 107.17 77.59 9.37 106.55 78.11 9.84 106.86 2 0 1000.00 -999 ? >SER.A 143 80.23 11.58 103.99 77.77 11.83 103.75 79.00 11.71 103.87 2 0 1000.00 -999 ? >TRP.A 144 85.14 14.87 103.06 86.75 11.39 102.23 85.94 13.13 102.65 3 0 1000.00 -999 ? >SER.A 145 79.83 16.92 100.41 78.30 18.79 100.25 79.07 17.85 100.33 2 0 1000.00 -999 ? >SER.A 146 80.49 17.90 96.79 78.33 17.53 95.89 79.41 17.72 96.34 2 0 1000.00 -999 ? >HIS.A 147 78.34 23.60 96.95 78.61 25.68 96.81 78.48 24.64 96.88 3 0 1000.00 -999 ? >ILE.A 148 80.64 22.95 102.08 81.70 22.62 102.71 81.17 22.79 102.39 3 0 1000.00 -999 ? >ASN~A 149 77.22 27.43 101.71 76.99 29.52 101.31 77.11 28.47 101.51 2 0 1000.00 -999 ? >GLY~A 150 81.61 28.57 103.62 80.81 28.69 103.67 81.21 28.63 103.64 1 0 1000.00 -999 ? >ALA~A 151 79.46 31.24 105.21 78.66 32.39 104.50 79.06 31.82 104.85 2 0 1000.00 -999 ? >ASP~A 152 75.83 27.87 105.67 74.65 29.00 104.23 75.24 28.44 104.95 2 0 1000.00 -999 ? >CYH~A 153 79.49 26.34 107.75 79.73 24.24 105.92 79.61 25.29 106.84 2 0 1000.00 -999 ? >TRP~A 154 82.28 32.36 109.95 85.80 31.28 111.33 84.04 31.82 110.64 3 0 1000.00 -999 ? >THR~A 155 78.12 30.13 110.88 76.40 31.38 110.38 77.26 30.75 110.63 2 0 1000.00 -999 ? >LYS~A 156 77.01 26.66 112.07 75.61 21.59 108.61 76.31 24.13 110.34 2 0 1000.00 -999 ? >LEU~A 157 81.67 26.36 113.31 82.93 24.92 112.32 82.30 25.64 112.82 3 0 1000.00 -999 ? >GLY.A 158 79.65 29.64 115.81 79.13 29.05 115.77 79.39 29.34 115.79 1 0 1000.00 -999 ? >VAL.A 159 76.26 28.44 117.21 74.37 27.80 116.13 75.32 28.12 116.67 3 0 1000.00 -999 ? >MET?A 160 76.80 26.58 120.52 80.11 27.82 121.29 78.46 27.20 120.91 2 0 1000.00 -999 ? >GLN.A 161 74.70 21.09 121.24 75.76 19.41 120.33 75.23 20.25 120.78 2 0 1000.00 -999 ? >GLU.A 162 71.69 26.41 123.35 70.29 27.93 122.82 70.99 27.17 123.09 2 0 1000.00 -999 ? >HIS.A 163 69.02 20.66 123.35 68.31 21.30 121.47 68.67 20.98 122.41 3 0 1000.00 -999 ? >ALA.A 164 73.20 17.39 124.92 74.08 17.05 126.10 73.64 17.22 125.51 2 0 1000.00 -999 ? >CYH.A 165 72.18 14.03 123.58 74.50 12.45 123.21 73.34 13.24 123.39 2 0 1000.00 -999 ? >ASN.A 166 69.75 10.48 125.88 68.00 11.30 125.02 68.88 10.89 125.45 2 0 1000.00 -999 ? >CYH.A 167 73.43 9.93 128.49 71.68 7.90 129.20 72.56 8.92 128.84 2 0 1000.00 -999 ? >ASP~A 168 76.15 13.37 126.45 77.93 14.14 125.55 77.04 13.76 126.00 2 0 1000.00 -999 ? >MET?A 169 79.25 10.32 128.50 79.03 6.15 128.14 79.14 8.24 128.32 2 0 1000.00 -999 ? >LEU~A 170 81.92 13.55 126.06 82.25 12.45 124.21 82.09 13.00 125.14 3 0 1000.00 -999 ? >MET?A 171 80.12 14.88 130.27 78.49 17.42 129.18 79.30 16.15 129.73 2 0 1000.00 -999 ? >ILE~A 172 80.51 11.09 132.83 79.51 10.34 133.56 80.01 10.71 133.20 3 0 1000.00 -999 ? >ILE.A 173 85.46 9.93 131.50 86.35 8.78 131.83 85.90 9.36 131.67 3 0 1000.00 -999 ? >PRO.A 174 87.77 14.73 131.53 86.21 13.73 130.26 86.99 14.23 130.90 3 0 1000.00 -999 ? >THR.A 175 87.53 13.86 126.10 86.74 14.55 124.22 87.14 14.20 125.16 2 0 1000.00 -999 ? >ARG~A 176 92.93 13.03 126.12 95.31 13.64 127.99 94.12 13.33 127.05 2 0 1000.00 -999 ? >LEU~A 177 91.99 19.86 122.92 91.78 21.85 121.99 91.88 20.85 122.45 3 0 1000.00 -999 ? >ALA~A 178 93.56 17.59 119.61 95.03 17.32 119.70 94.30 17.45 119.65 2 0 1000.00 -999 ? >ILE~A 179 91.71 13.14 120.17 92.23 11.82 120.58 91.97 12.48 120.38 3 0 1000.00 -999 ? >GLU~A 180 87.25 16.11 121.18 85.68 14.78 120.71 86.47 15.44 120.95 2 0 1000.00 -999 ? >LEU~A 181 90.89 19.14 116.56 90.91 21.23 115.99 90.90 20.19 116.27 3 0 1000.00 -999 ? >ASN~A 182 92.26 14.21 115.06 93.44 13.10 113.65 92.85 13.65 114.36 2 0 1000.00 -999 ? >GLY~A 183 87.82 13.37 114.80 88.61 13.16 114.65 88.22 13.27 114.73 1 0 1000.00 -999 ? >ASN.A 184 87.19 9.06 112.69 86.50 8.17 114.50 86.85 8.62 113.60 2 0 1000.00 -999 ? >SER.A 185 90.63 11.53 110.34 90.84 13.96 110.23 90.74 12.75 110.29 2 0 1000.00 -999 ? >GLN.A 186 94.49 9.32 108.92 94.08 8.35 107.01 94.29 8.84 107.97 2 0 1000.00 -999 ? >LEU.A 187 93.28 16.41 110.19 93.28 18.50 109.58 93.28 17.46 109.88 3 0 1000.00 -999 ? >LEU.A 188 96.01 16.20 113.91 94.82 18.06 114.23 95.42 17.13 114.07 3 0 1000.00 -999 ? >THR.A 189 99.62 13.64 112.05 101.29 14.19 110.77 100.45 13.92 111.41 2 0 1000.00 -999 ? >GLY.A 190 100.53 11.45 115.03 99.74 11.71 114.91 100.14 11.58 114.97 1 0 1000.00 -999 ? >VAL.A 191 97.36 12.39 116.88 96.45 14.32 117.33 96.91 13.36 117.10 3 0 1000.00 -999 ? >SER.A 192 94.99 9.59 117.82 93.71 8.27 119.34 94.35 8.93 118.58 2 0 1000.00 -999 ? >THR~A 193 91.37 9.33 116.53 91.30 7.61 115.24 91.33 8.47 115.89 2 0 1000.00 -999 ? >THR~A 194 88.19 9.89 118.39 86.33 10.92 117.97 87.26 10.41 118.18 2 0 1000.00 -999 ? >HIS~A 195 86.93 4.03 116.51 86.30 2.03 116.63 86.61 3.03 116.57 3 0 1000.00 -999 ? >ASP~A 196 91.69 5.13 119.14 91.84 3.88 117.47 91.77 4.50 118.30 2 0 1000.00 -999 ? >LEU~A 197 90.09 8.97 122.56 90.58 10.32 124.21 90.33 9.64 123.38 3 0 1000.00 -999 ? >TYR~A 198 85.05 8.23 121.98 84.53 10.91 121.32 84.79 9.57 121.65 3 0 1000.00 -999 ? >SER~A 199 87.31 2.85 123.22 87.10 1.92 121.08 87.21 2.39 122.15 2 0 1000.00 -999 ? >HIS~A 200 92.28 4.14 126.63 93.66 3.94 128.21 92.97 4.04 127.42 3 0 1000.00 -999 ? >LEU~A 201 87.79 7.26 127.85 89.11 8.99 127.68 88.45 8.12 127.77 3 0 1000.00 -999 ? >TYR~A 202 83.85 6.59 127.14 84.35 9.33 127.10 84.10 7.96 127.12 3 0 1000.00 -999 ? >GLY~A 203 85.24 0.75 126.97 84.87 1.30 126.56 85.05 1.02 126.76 1 0 1000.00 -999 ? >MET?A 204 83.06 1.33 123.86 80.09 2.61 125.79 81.58 1.97 124.82 2 0 1000.00 -999 ? >ALA.A 205 83.74 3.39 120.70 84.22 2.81 119.39 83.98 3.10 120.04 2 0 1000.00 -999 ? >TRP.A 206 78.04 6.74 119.10 74.63 5.81 120.83 76.34 6.27 119.96 3 0 1000.00 -999 ? >PRO.A 207 81.25 8.60 123.36 79.97 6.80 123.64 80.61 7.70 123.50 3 0 1000.00 -999 ? >SER.A 208 76.15 7.23 124.75 74.36 8.49 123.84 75.25 7.86 124.30 2 0 1000.00 -999 ? >GLY.A 209 73.27 4.77 124.60 73.03 5.52 124.24 73.15 5.14 124.42 1 0 1000.00 -999 ? >GLN^A 210 70.95 3.13 120.45 70.35 2.67 118.43 70.65 2.90 119.44 2 0 1000.00 -999 ? >ASN^A 211 66.65 1.52 122.96 64.73 0.72 122.93 65.69 1.12 122.94 2 0 1000.00 -999 ? >ILE^A 212 67.42 6.26 126.60 68.26 7.11 126.75 67.84 6.68 126.68 3 0 1000.00 -999 ? >ILE^A 213 62.97 3.01 128.39 62.22 1.90 128.53 62.60 2.45 128.46 3 0 1000.00 -999 ? >TRP^A 214 64.22 8.33 130.66 62.41 10.69 133.22 63.32 9.51 131.94 3 0 1000.00 -999 ? >GLN^A 215 59.66 4.22 135.17 58.31 3.52 136.61 58.98 3.87 135.89 2 0 1000.00 -999 ? >ARG^A 216 63.11 9.90 140.42 64.20 12.78 141.01 63.66 11.34 140.72 2 0 1000.00 -999 ? >ASP^A 217 61.64 4.27 140.86 61.13 2.23 140.83 61.38 3.25 140.84 2 0 1000.00 -999 ? >ARG^A 218 59.36 3.22 145.50 57.75 0.57 145.90 58.56 1.90 145.70 2 0 1000.00 -999 ? >ILE.A 219 61.10 10.68 145.63 61.44 10.61 147.16 61.27 10.64 146.40 3 0 1000.00 -999 ? >ASN.A 220 65.01 7.43 147.13 65.66 8.35 148.89 65.33 7.89 148.01 2 0 1000.00 -999 ? >SER^A 221 65.12 6.02 142.88 64.56 3.61 143.13 64.84 4.81 143.00 2 0 1000.00 -999 ? >LEU^A 222 66.80 7.03 138.59 66.53 8.03 136.66 66.66 7.53 137.62 3 0 1000.00 -999 ? >ARG^A 223 63.43 0.15 138.05 60.74 -0.79 136.83 62.08 -0.32 137.44 2 0 1000.00 -999 ? >LEU^A 224 68.60 4.22 133.66 69.51 5.55 132.26 69.06 4.88 132.96 3 0 1000.00 -999 ? >ASP^A 225 66.42 -0.07 130.33 65.60 -1.15 132.08 66.01 -0.61 131.21 2 0 1000.00 -999 ? >PHE^A 226 71.70 2.59 128.42 74.18 2.19 129.68 72.94 2.39 129.05 3 0 1000.00 -999 ? >ASP^A 227 70.64 -0.55 123.34 68.89 -1.70 123.68 69.77 -1.13 123.51 2 0 1000.00 -999 ? >SER^A 228 75.17 0.05 124.03 76.18 -1.08 125.87 75.68 -0.52 124.95 2 0 1000.00 -999 ? >PRO^A 229 77.57 1.18 120.56 76.91 -0.75 121.55 77.24 0.21 121.05 3 0 1000.00 -999 ? >SER.A 230 78.55 -4.70 121.49 79.76 -4.45 119.38 79.15 -4.58 120.43 2 0 1000.00 -999 ? >TYR.A 231 81.99 -4.90 124.31 83.29 -6.85 122.80 82.64 -5.87 123.56 3 0 1000.00 -999 ? >PRO.A 232 79.24 -4.46 129.40 78.86 -2.91 127.80 79.05 -3.69 128.60 3 0 1000.00 -999 ? >PRO.A 233 78.17 1.63 129.76 79.85 0.27 129.25 79.01 0.95 129.51 3 0 1000.00 -999 ? >SER~A 234 83.58 0.12 131.37 85.71 0.52 130.42 84.65 0.32 130.89 2 0 1000.00 -999 ? >ALA~A 235 83.76 -0.38 135.10 84.60 -1.41 135.79 84.18 -0.90 135.44 2 0 1000.00 -999 ? >GLU~A 236 88.24 3.97 134.40 90.16 2.98 134.58 89.20 3.48 134.49 2 0 1000.00 -999 ? >LEU~A 237 82.54 4.64 132.03 81.14 6.08 131.19 81.84 5.36 131.61 3 0 1000.00 -999 ? >MET?A 238 80.35 3.28 135.57 78.03 2.13 133.68 79.19 2.71 134.63 2 0 1000.00 -999 ? >GLY~A 239 82.54 3.96 138.63 82.20 4.45 138.03 82.37 4.20 138.33 1 0 1000.00 -999 ? >GLU~A 240 85.03 8.38 136.60 85.13 10.02 137.92 85.08 9.20 137.26 2 0 1000.00 -999 ? >LEU~A 241 78.30 6.76 136.19 76.79 7.03 134.70 77.55 6.89 135.44 3 0 1000.00 -999 ? >SER~A 242 78.30 7.10 140.46 79.72 5.35 141.28 79.01 6.23 140.87 2 0 1000.00 -999 ? >ALA~A 243 81.02 9.44 141.78 82.51 9.40 141.51 81.77 9.42 141.65 2 0 1000.00 -999 ? >VAL~A 244 79.88 12.31 139.56 80.13 12.96 137.49 80.01 12.63 138.52 3 0 1000.00 -999 ? >PHE~A 245 75.27 11.57 138.24 75.25 12.63 135.68 75.26 12.10 136.96 3 0 1000.00 -999 ? >ASP.A 246 76.95 11.92 145.17 78.10 11.53 146.86 77.52 11.72 146.01 2 0 1000.00 -999 ? >CYH.A 247 74.71 7.74 143.95 74.37 7.63 141.20 74.54 7.69 142.58 2 0 1000.00 -999 ? >GLU^A 248 74.48 2.02 145.66 73.01 0.61 146.24 73.74 1.31 145.95 2 0 1000.00 -999 ? >ILE^A 249 75.17 2.95 139.57 75.22 3.78 138.32 75.19 3.37 138.95 3 0 1000.00 -999 ? >ARG^A 250 71.24 -2.44 143.54 70.12 -5.32 143.92 70.68 -3.88 143.73 2 0 1000.00 -999 ? >HIS^A 251 76.00 -1.90 135.01 76.30 -1.81 132.94 76.15 -1.86 133.98 3 0 1000.00 -999 ? >TRP^A 252 71.48 -7.63 137.15 70.00 -4.88 139.53 70.74 -6.25 138.34 3 0 1000.00 -999 ? >TYR^A 253 76.73 -6.02 131.87 79.01 -7.22 132.88 77.87 -6.62 132.37 3 0 1000.00 -999 ? >GLN^A 254 71.96 -10.40 129.56 70.41 -11.47 128.61 71.18 -10.94 129.08 2 0 1000.00 -999 ? >GLU^A 255 75.36 -8.28 123.13 74.70 -9.93 121.92 75.03 -9.11 122.52 2 0 1000.00 -999 ? >PRO.A 256 71.11 -12.13 124.77 73.35 -12.25 124.59 72.23 -12.19 124.68 3 0 1000.00 -999 ? >VAL.A 257 75.18 -13.53 121.18 74.56 -13.21 119.08 74.87 -13.37 120.13 3 0 1000.00 -999 ? >ASN.A 258 79.52 -11.71 122.43 79.75 -11.26 120.40 79.63 -11.48 121.41 2 0 1000.00 -999 ? >GLY.A 259 77.58 -14.26 126.04 77.90 -13.52 125.87 77.74 -13.89 125.95 1 0 1000.00 -999 ? >ILE^A 260 79.13 -9.86 127.51 79.88 -9.88 126.03 79.50 -9.87 126.77 3 0 1000.00 -999 ? >ARG^A 261 74.61 -14.32 130.97 71.82 -14.18 132.34 73.22 -14.25 131.66 2 0 1000.00 -999 ? >GLY^A 262 76.92 -9.50 134.42 76.18 -9.23 134.23 76.55 -9.37 134.33 1 0 1000.00 -999 ? >TYR^A 263 74.91 -7.45 139.65 74.44 -5.83 141.87 74.67 -6.64 140.76 3 0 1000.00 -999 ? >ASP^A 264 79.23 -4.08 138.18 80.63 -5.45 137.37 79.93 -4.77 137.78 2 0 1000.00 -999 ? >CYH^A 265 77.35 -2.45 141.92 75.97 -1.55 144.20 76.66 -2.00 143.06 2 0 1000.00 -999 ? >TYR^A 266 79.86 0.85 139.77 80.84 -0.81 137.82 80.35 0.02 138.79 3 0 1000.00 -999 ? >ASP^A 267 78.44 2.44 146.46 77.29 3.42 147.97 77.87 2.93 147.22 2 0 1000.00 -999 ? >ARG.A 268 77.69 7.60 148.40 74.58 7.64 148.25 76.13 7.62 148.32 2 0 1000.00 -999 ? >GLY.A 269 82.69 6.11 143.01 82.41 5.48 143.44 82.55 5.79 143.23 1 0 1000.00 -999 ? >ASP^A 270 83.68 2.63 145.98 85.32 1.46 146.65 84.50 2.04 146.32 2 0 1000.00 -999 ? >HIS^A 271 83.80 -2.25 140.92 82.94 -3.69 139.65 83.37 -2.97 140.29 3 0 1000.00 -999 ? >VAL^A 272 81.40 -2.40 145.77 79.89 -1.00 146.43 80.64 -1.70 146.10 3 0 1000.00 -999 ? >ASP^A 273 80.18 -6.76 145.13 78.09 -6.91 144.99 79.14 -6.83 145.06 2 0 1000.00 -999 ? >SER^A 274 80.10 -7.69 140.93 82.24 -8.45 140.18 81.17 -8.07 140.55 2 0 1000.00 -999 ? >GLY.A 275 78.39 -10.91 140.18 78.37 -10.45 139.49 78.38 -10.68 139.84 1 0 1000.00 -999 ? >GLU.A 276 77.47 -15.42 138.44 77.02 -17.22 139.38 77.25 -16.32 138.91 2 0 1000.00 -999 ? >TYR.A 277 72.11 -11.19 134.23 70.09 -9.51 133.30 71.10 -10.35 133.77 3 0 1000.00 -999 ? >GLY.A 278 70.36 -12.96 137.96 70.26 -12.81 137.50 70.31 -12.89 137.73 1 0 1000.00 -999 ? >ALA.A 279 68.00 -11.24 136.89 67.03 -10.97 135.71 67.52 -11.11 136.30 2 0 1000.00 -999 ? >GLY.A 280 67.16 -7.92 138.70 66.80 -8.01 137.92 66.98 -7.97 138.31 1 0 1000.00 -999 ? >PRO.A 281 63.30 -7.76 140.43 64.13 -7.24 138.34 63.72 -7.50 139.38 3 0 1000.00 -999 ?