REMARK SOURCE hebe.pdb HEADER UNKNOWN FUNCTION 21-FEB-06 2G3V COMPND CAG PATHOGENICITY ISLAND PROTEIN 13; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: (UNK)(UNK)(UNK)(UNK)(UNK)(MSE)(UNK); COMPND 7 CHAIN: E, F, G, H; COMPND 8 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HELICOBACTER PYLORI; SOURCE 3 ORGANISM_TAXID: 210; SOURCE 4 STRAIN: G27; SOURCE 5 GENE: CAGS, CAG13, HP0534; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 511693; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET21B; SOURCE 11 MOL_ID: 2; SOURCE 12 SYNTHETIC: YES; SOURCE 13 OTHER_DETAILS: THE PEPTIDE WAS CHEMICALLY SYNTHESIZED. AUTHOR L.CENDRON,E.TASCA,A.ANGELINI,A.SEYDEL,R.BATTISTUTTA, AUTHOR 2 C.MONTECUCCO,G.ZANOTTI HET MSE A 47 8 HET MSE A 54 8 HET MSE A 69 8 HET MSE A 96 8 HET MSE A 130 8 HET MSE A 133 8 HET MSE A 138 8 HET MSE A 157 8 HET MSE A 162 8 HET MSE B 47 8 HET MSE B 54 8 HET MSE B 69 8 HET MSE B 96 8 HET MSE B 130 8 HET MSE B 133 8 HET MSE B 138 8 HET MSE B 157 8 HET MSE B 162 8 HET MSE C 47 8 HET MSE C 54 8 HET MSE C 69 8 HET MSE C 96 8 HET MSE C 130 8 HET MSE C 133 8 HET MSE C 138 8 HET MSE C 157 8 HET MSE C 162 8 HET MSE D 47 8 HET MSE D 54 8 HET MSE D 69 8 HET MSE D 96 8 HET MSE D 130 8 HET MSE D 133 8 HET MSE D 138 8 HET MSE D 157 8 HET MSE D 162 8 HET MSE E 6 8 HET MSE F 6 8 HET MSE G 6 8 HET MSE H 6 8 >LYS.A 21 125.46 96.96 68.16 123.86 98.02 62.14 124.66 97.49 65.15 2 0 1000.00 -999 ? >LEU.A 22 125.03 101.62 67.26 125.84 101.63 65.25 125.43 101.63 66.26 3 0 1000.00 -999 ? >ILE.A 23 126.39 100.01 72.99 125.88 99.07 73.97 126.14 99.54 73.48 3 0 1000.00 -999 ? >GLU~A 24 130.67 101.82 69.38 132.63 101.67 70.19 131.65 101.74 69.78 2 0 1000.00 -999 ? >SER~A 25 126.86 106.08 70.07 124.93 104.99 69.00 125.90 105.53 69.54 2 0 1000.00 -999 ? >LEU~A 26 124.09 103.76 73.19 122.04 103.90 72.56 123.07 103.83 72.87 3 0 1000.00 -999 ? >GLN~A 27 129.32 103.71 76.37 127.88 102.14 76.63 128.60 102.93 76.50 2 0 1000.00 -999 ? >GLU~A 28 130.27 109.54 72.30 129.28 108.00 71.25 129.78 108.77 71.78 2 0 1000.00 -999 ? >ASN.A 29 124.82 110.31 72.45 123.29 109.87 73.84 124.05 110.09 73.15 2 0 1000.00 -999 ? >GLU.A 30 126.42 115.71 73.01 128.41 116.45 72.93 127.41 116.08 72.97 2 0 1000.00 -999 ? >LEU.A 31 121.37 117.44 75.18 119.93 117.27 76.77 120.65 117.35 75.98 3 0 1000.00 -999 ? >LEU.A 32 120.10 117.46 69.78 120.48 116.11 68.12 120.29 116.78 68.95 3 0 1000.00 -999 ? >ASN~A 33 122.74 122.61 70.88 123.85 122.47 69.05 123.29 122.54 69.97 2 0 1000.00 -999 ? >THR~A 34 118.79 123.89 69.07 117.80 125.75 69.62 118.30 124.82 69.34 2 0 1000.00 -999 ? >ASP~A 35 122.06 125.04 65.67 121.57 127.10 65.68 121.81 126.07 65.67 2 0 1000.00 -999 ? >GLU~A 36 124.13 120.38 67.07 125.12 119.30 68.60 124.63 119.84 67.83 2 0 1000.00 -999 ? >LYS~A 37 118.31 119.57 66.03 113.02 119.83 67.51 115.66 119.70 66.77 2 0 1000.00 -999 ? >LYS~A 38 117.18 121.79 63.11 112.95 124.17 61.97 115.06 122.98 62.54 2 0 1000.00 -999 ? >LYS~A 39 120.12 120.42 61.17 124.54 117.81 59.51 122.33 119.12 60.34 2 0 1000.00 -999 ? >ILE~A 40 118.21 116.24 62.82 119.05 115.00 62.87 118.63 115.62 62.84 3 0 1000.00 -999 ? >ILE~A 41 114.22 119.37 61.42 113.09 119.77 62.28 113.65 119.57 61.85 3 0 1000.00 -999 ? >ASP~A 42 117.05 121.26 57.33 116.40 122.95 58.39 116.72 122.11 57.86 2 0 1000.00 -999 ? >GLN~A 43 120.34 116.33 56.55 121.73 115.07 57.56 121.04 115.70 57.05 2 0 1000.00 -999 ? >ILE~A 44 113.91 114.66 58.09 113.40 113.78 59.15 113.66 114.22 58.62 3 0 1000.00 -999 ? >LYS~A 45 112.78 117.54 54.80 108.15 120.08 53.33 110.47 118.81 54.06 2 0 1000.00 -999 ? >THR~A 46 115.33 117.68 51.98 117.23 118.70 51.83 116.28 118.19 51.90 2 0 1000.00 -999 ? >MET?A 47 115.11 113.89 51.57 117.72 111.48 53.95 116.42 112.69 52.76 2 0 1000.00 -999 ? >HIS~A 48 109.05 114.56 52.69 107.04 114.82 52.14 108.04 114.69 52.42 3 0 1000.00 -999 ? >ASP~A 49 111.54 117.76 48.91 110.65 118.88 50.51 111.10 118.32 49.71 2 0 1000.00 -999 ? >PHE~A 50 115.87 113.04 46.58 117.39 111.43 44.87 116.63 112.24 45.72 3 0 1000.00 -999 ? >PHE~A 51 112.60 110.07 49.62 114.83 109.29 51.14 113.71 109.68 50.38 3 0 1000.00 -999 ? >LYS~A 52 108.49 112.80 46.35 104.31 116.07 48.69 106.40 114.43 47.52 2 0 1000.00 -999 ? >GLN~A 53 111.12 116.58 43.20 110.40 117.08 41.23 110.76 116.83 42.22 2 0 1000.00 -999 ? >MET?A 54 111.38 110.67 42.23 114.71 110.85 42.42 113.05 110.76 42.33 2 0 1000.00 -999 ? >HIS~A 55 106.58 109.22 44.03 105.56 110.52 45.33 106.07 109.87 44.68 3 0 1000.00 -999 ? >THR~A 56 106.26 112.37 40.89 105.31 113.90 42.09 105.79 113.14 41.49 2 0 1000.00 -999 ? >ASN~A 57 109.97 114.32 38.80 110.45 115.87 37.42 110.21 115.10 38.11 2 0 1000.00 -999 ? >LYS~A 58 109.86 110.86 35.61 108.80 106.26 32.56 109.33 108.57 34.09 2 0 1000.00 -999 ? >GLY~A 59 112.65 113.00 34.27 112.46 112.74 35.09 112.55 112.87 34.68 1 0 1000.00 -999 ? >ALA~A 60 113.82 113.38 37.85 113.00 113.93 39.00 113.41 113.65 38.43 2 0 1000.00 -999 ? >LEU~A 61 112.87 108.68 38.59 112.91 106.66 39.33 112.89 107.67 38.96 3 0 1000.00 -999 ? >ASP~A 62 115.37 108.89 33.92 116.74 108.06 32.53 116.06 108.47 33.22 2 0 1000.00 -999 ? >LYS~A 63 118.18 111.73 35.85 119.84 115.63 38.54 119.01 113.68 37.20 2 0 1000.00 -999 ? >VAL~A 64 119.11 110.58 39.35 118.24 110.99 41.35 118.67 110.79 40.35 3 0 1000.00 -999 ? >LEU~A 65 118.70 106.06 37.63 117.51 104.74 38.88 118.10 105.40 38.25 3 0 1000.00 -999 ? >ARG~A 66 120.74 109.33 32.15 120.10 107.41 29.82 120.42 108.37 30.98 2 0 1000.00 -999 ? >ASN~A 67 123.89 111.66 38.24 123.87 112.80 36.46 123.88 112.23 37.35 2 0 1000.00 -999 ? >TYR~A 68 122.52 109.28 42.64 121.71 111.70 43.81 122.12 110.49 43.22 3 0 1000.00 -999 ? >MET?A 69 124.33 104.41 39.84 122.11 103.31 41.49 123.22 103.86 40.66 2 0 1000.00 -999 ? >LYS~A 70 127.75 103.10 38.98 131.38 102.17 42.18 129.57 102.63 40.58 2 0 1000.00 -999 ? >ASP~A 71 126.41 99.93 35.86 126.26 99.25 33.88 126.34 99.59 34.87 2 0 1000.00 -999 ? >TYR~A 72 121.50 104.81 33.56 119.12 105.48 32.24 120.31 105.15 32.90 3 0 1000.00 -999 ? >ARG~A 73 125.22 98.31 30.00 123.45 95.89 30.69 124.34 97.10 30.34 2 0 1000.00 -999 ? >ALA~A 74 122.23 97.51 33.82 123.38 96.79 34.51 122.80 97.15 34.17 2 0 1000.00 -999 ? >VAL~A 75 119.99 99.04 36.45 120.40 100.43 38.08 120.19 99.73 37.27 3 0 1000.00 -999 ? >ILE~A 76 117.21 100.94 32.85 117.85 102.08 32.15 117.53 101.51 32.50 3 0 1000.00 -999 ? >LYS~A 77 117.36 96.33 32.63 117.54 98.94 28.90 117.45 97.64 30.76 2 0 1000.00 -999 ? >SER~A 78 117.87 94.42 35.86 120.26 94.05 35.72 119.07 94.23 35.79 2 0 1000.00 -999 ? >ILE~A 79 116.41 97.36 39.25 116.99 97.44 40.55 116.70 97.40 39.90 3 0 1000.00 -999 ? >GLY~A 80 113.84 99.26 36.14 114.10 99.41 36.89 113.97 99.33 36.51 1 0 1000.00 -999 ? >VAL~A 81 112.42 102.63 37.12 112.25 103.79 35.31 112.33 103.21 36.21 3 0 1000.00 -999 ? >ASP~A 82 108.46 99.86 37.23 109.84 98.49 36.36 109.15 99.17 36.79 2 0 1000.00 -999 ? >LYS~A 83 110.65 99.32 41.18 111.31 94.42 41.13 110.98 96.87 41.15 2 0 1000.00 -999 ? >PHE~A 84 114.96 102.57 41.36 117.51 101.43 41.46 116.24 102.00 41.41 3 0 1000.00 -999 ? >LYS~A 85 109.49 104.56 42.00 108.26 106.54 36.84 108.87 105.55 39.42 2 0 1000.00 -999 ? >LYS~A 86 107.84 102.10 44.39 105.97 96.19 45.99 106.90 99.15 45.19 2 0 1000.00 -999 ? >VAL~A 87 110.24 102.44 47.32 112.19 101.59 46.80 111.22 102.01 47.06 3 0 1000.00 -999 ? >TYR~A 88 112.33 106.82 45.54 115.11 106.64 45.39 113.72 106.73 45.47 3 0 1000.00 -999 ? >ARG~A 89 104.27 105.46 44.29 104.86 104.62 41.41 104.57 105.04 42.85 2 0 1000.00 -999 ? >LEU~A 90 107.26 102.95 50.51 106.39 101.38 51.71 106.83 102.16 51.11 3 0 1000.00 -999 ? >LEU~A 91 111.32 106.66 50.60 112.72 105.03 50.40 112.02 105.85 50.50 3 0 1000.00 -999 ? >GLU~A 92 106.83 111.66 49.88 105.21 111.99 48.56 106.02 111.83 49.22 2 0 1000.00 -999 ? >SER~A 93 105.43 108.39 53.22 103.97 107.11 51.73 104.70 107.75 52.48 2 0 1000.00 -999 ? >GLU~A 94 108.24 104.89 55.58 106.47 104.44 56.67 107.35 104.67 56.12 2 0 1000.00 -999 ? >THR~A 95 109.67 110.68 55.90 110.63 110.94 53.96 110.15 110.81 54.93 2 0 1000.00 -999 ? >MET?A 96 106.25 112.30 56.33 104.07 114.70 54.64 105.16 113.50 55.49 2 0 1000.00 -999 ? >GLU~A 97 104.30 108.16 60.58 102.28 108.78 60.48 103.29 108.47 60.53 2 0 1000.00 -999 ? >LEU~A 98 110.03 110.55 60.50 112.00 110.72 61.41 111.02 110.63 60.96 3 0 1000.00 -999 ? >LEU~A 99 108.03 115.21 58.96 109.72 116.11 57.96 108.87 115.66 58.46 3 0 1000.00 -999 ? >HIS~A 100 103.01 114.57 60.35 102.27 115.66 58.72 102.64 115.12 59.54 3 0 1000.00 -999 ? >ALA~A 101 106.22 112.55 64.95 107.09 111.31 64.81 106.66 111.93 64.88 2 0 1000.00 -999 ? >ILE~A 102 109.85 115.70 64.19 111.19 115.88 63.68 110.52 115.79 63.93 3 0 1000.00 -999 ? >ALA~A 103 106.18 118.04 65.29 105.23 118.33 64.12 105.70 118.19 64.70 2 0 1000.00 -999 ? >GLU~A 104 101.76 114.71 68.22 100.22 116.12 68.61 100.99 115.42 68.41 2 0 1000.00 -999 ? >ASN~A 105 106.67 113.89 70.35 104.87 112.80 70.00 105.77 113.34 70.17 2 0 1000.00 -999 ? >PRO~A 106 107.57 119.50 71.45 108.64 117.71 70.70 108.10 118.60 71.07 3 0 1000.00 -999 ? >ASN~A 107 111.52 115.36 74.03 111.62 117.07 75.31 111.57 116.22 74.67 2 0 1000.00 -999 ? >PHE~A 108 110.69 111.57 68.08 111.17 109.30 66.52 110.93 110.43 67.30 3 0 1000.00 -999 ? >LEU~A 109 114.84 114.54 67.27 114.67 114.04 65.18 114.76 114.29 66.22 3 0 1000.00 -999 ? >PHE~A 110 116.05 114.15 74.44 115.92 115.29 77.01 115.98 114.72 75.72 3 0 1000.00 -999 ? >SER~A 111 120.17 113.49 71.55 120.44 111.13 71.87 120.31 112.31 71.71 2 0 1000.00 -999 ? >LYS~A 112 122.75 112.81 68.88 127.81 116.70 68.78 125.28 114.75 68.83 2 0 1000.00 -999 ? >PHE~A 113 121.26 106.80 69.98 120.60 104.13 69.40 120.93 105.47 69.69 3 0 1000.00 -999 ? >ASP~A 114 117.66 110.77 67.81 117.15 110.35 69.81 117.41 110.56 68.81 2 0 1000.00 -999 ? >ARG~A 115 123.66 113.18 64.68 125.67 115.14 65.91 124.67 114.16 65.30 2 0 1000.00 -999 ? >SER~A 116 120.44 107.01 63.63 119.58 105.99 65.65 120.01 106.50 64.64 2 0 1000.00 -999 ? >ILE~A 117 115.83 108.42 62.88 114.61 108.73 63.57 115.22 108.57 63.23 3 0 1000.00 -999 ? >LEU~A 118 119.56 110.03 59.32 119.28 112.15 59.70 119.42 111.09 59.51 3 0 1000.00 -999 ? >GLY~A 119 120.12 105.62 58.42 119.35 105.81 58.36 119.74 105.72 58.39 1 0 1000.00 -999 ? >ILE~A 120 115.44 104.49 57.85 114.28 103.93 58.47 114.86 104.21 58.16 3 0 1000.00 -999 ? >PHE~A 121 114.83 108.10 55.46 112.71 107.69 57.26 113.77 107.90 56.36 3 0 1000.00 -999 ? >LEU~A 122 121.56 107.42 54.40 121.66 109.13 55.74 121.61 108.27 55.07 3 0 1000.00 -999 ? >PRO~A 123 120.54 103.10 53.21 120.63 104.74 51.72 120.59 103.92 52.46 3 0 1000.00 -999 ? >PHE~A 124 116.51 103.92 48.95 116.03 101.14 49.04 116.27 102.53 49.00 3 0 1000.00 -999 ? >PHE~A 125 119.08 111.59 50.18 119.60 114.32 50.03 119.34 112.95 50.11 3 0 1000.00 -999 ? >SER~A 126 123.16 109.59 49.27 125.24 108.67 50.04 124.20 109.13 49.65 2 0 1000.00 -999 ? >LYS~A 127 125.07 109.53 45.98 126.17 113.83 42.36 125.62 111.68 44.17 2 0 1000.00 -999 ? >PRO~A 128 128.57 109.94 48.51 127.59 108.32 47.36 128.08 109.13 47.94 3 0 1000.00 -999 ? >ILE~A 129 124.92 105.22 50.10 125.41 104.58 51.32 125.16 104.90 50.71 3 0 1000.00 -999 ? >MET?A 130 124.15 104.22 45.93 120.61 106.65 45.91 122.38 105.44 45.92 2 0 1000.00 -999 ? >PHE~A 131 129.13 105.65 42.44 131.06 105.50 40.41 130.09 105.58 41.42 3 0 1000.00 -999 ? >LYS~A 132 129.13 102.03 45.68 132.76 100.64 50.60 130.95 101.34 48.14 2 0 1000.00 -999 ? >MET?A 133 126.23 99.59 45.82 122.39 100.07 47.47 124.31 99.83 46.65 2 0 1000.00 -999 ? >SER~A 134 125.83 96.87 43.22 125.83 94.79 44.47 125.83 95.83 43.84 2 0 1000.00 -999 ? >ILE~A 135 122.79 95.15 39.82 122.21 96.14 38.99 122.50 95.64 39.40 3 0 1000.00 -999 ? >ARG~A 136 121.90 90.16 41.68 119.09 90.67 40.55 120.50 90.42 41.12 2 0 1000.00 -999 ? >GLU~A 137 124.77 94.98 47.59 126.54 96.14 47.63 125.66 95.56 47.61 2 0 1000.00 -999 ? >MET?A 138 120.02 97.45 45.31 119.17 100.83 45.28 119.59 99.14 45.30 2 0 1000.00 -999 ? >ASP~A 139 117.67 93.79 43.17 115.89 93.24 42.16 116.78 93.52 42.66 2 0 1000.00 -999 ? >SER~A 140 117.19 93.10 47.50 119.44 92.61 48.29 118.32 92.86 47.89 2 0 1000.00 -999 ? >GLN~A 141 118.51 98.40 50.51 120.10 99.82 50.39 119.31 99.11 50.45 2 0 1000.00 -999 ? >ILE~A 142 114.39 97.82 45.97 114.21 98.69 44.81 114.30 98.25 45.39 3 0 1000.00 -999 ? >GLU~A 143 112.00 91.88 47.35 110.65 92.51 45.81 111.32 92.20 46.58 2 0 1000.00 -999 ? >LEU~A 144 114.80 94.33 52.35 115.48 93.56 54.26 115.14 93.95 53.30 3 0 1000.00 -999 ? >TYR~A 145 113.87 99.81 52.35 115.86 101.07 53.88 114.87 100.44 53.12 3 0 1000.00 -999 ? >GLY~A 146 109.06 97.17 50.30 109.35 96.77 50.96 109.21 96.97 50.63 1 0 1000.00 -999 ? >THR~A 147 108.21 94.32 52.67 109.38 92.67 51.95 108.79 93.50 52.31 2 0 1000.00 -999 ? >LYS~A 148 109.18 95.65 56.09 114.70 93.57 58.56 111.94 94.61 57.33 2 0 1000.00 -999 ? >LEU~A 149 108.72 100.33 54.94 110.41 101.61 55.41 109.57 100.97 55.17 3 0 1000.00 -999 ? >PRO~A 150 105.43 98.00 52.80 105.27 98.77 54.87 105.35 98.39 53.84 3 0 1000.00 -999 ? >LEU~A 151 103.71 94.98 57.57 101.83 94.12 56.91 102.77 94.55 57.24 3 0 1000.00 -999 ? >LEU~A 152 107.64 98.36 59.65 109.55 97.99 60.63 108.60 98.17 60.14 3 0 1000.00 -999 ? >LYS~A 153 104.37 101.42 61.08 100.43 102.64 58.64 102.40 102.03 59.86 2 0 1000.00 -999 ? >LEU~A 154 108.87 103.25 61.34 110.52 101.87 61.14 109.70 102.56 61.24 3 0 1000.00 -999 ? >PHE~A 155 109.06 107.30 62.13 111.67 106.79 61.21 110.36 107.04 61.67 3 0 1000.00 -999 ? >VAL~A 156 103.58 106.24 64.68 101.99 105.31 63.51 102.79 105.78 64.10 3 0 1000.00 -999 ? >MET?A 157 103.62 107.21 68.36 106.75 107.79 67.93 105.19 107.50 68.14 2 0 1000.00 -999 ? >THR~A 158 101.23 106.03 71.07 102.02 104.09 71.57 101.62 105.06 71.32 2 0 1000.00 -999 ? >ASP~A 159 98.72 108.03 74.78 97.20 109.07 73.74 97.96 108.55 74.26 2 0 1000.00 -999 ? >GLU~A 160 103.41 103.82 77.22 103.09 101.74 77.48 103.25 102.78 77.35 2 0 1000.00 -999 ? >GLU~A 161 105.53 104.93 72.30 105.70 104.26 70.30 105.61 104.59 71.30 2 0 1000.00 -999 ? >MET?A 162 104.24 110.53 73.69 101.12 111.76 71.04 102.68 111.15 72.37 2 0 1000.00 -999 ? >ASN~A 163 103.02 109.82 78.34 100.92 110.22 78.38 101.97 110.02 78.36 2 0 1000.00 -999 ? >PHE~A 164 109.32 107.88 77.37 112.07 107.71 77.79 110.69 107.79 77.58 3 0 1000.00 -999 ? >TYR~A 165 109.63 110.98 73.28 111.23 109.11 71.96 110.43 110.04 72.62 3 0 1000.00 -999 ? >ALA~A 166 106.88 114.56 77.21 105.38 114.50 77.44 106.13 114.53 77.32 2 0 1000.00 -999 ? >ASN~A 167 108.06 112.59 81.42 106.25 113.02 82.46 107.16 112.80 81.94 2 0 1000.00 -999 ? >LEU~A 168 112.59 113.15 77.87 113.15 111.29 76.98 112.87 112.22 77.42 3 0 1000.00 -999 ? >LYS~A 169 114.41 115.44 81.40 110.68 119.14 83.18 112.55 117.29 82.29 2 0 1000.00 -999 ? >THR~A 170 118.00 114.23 81.08 118.31 113.89 83.19 118.16 114.06 82.13 2 0 1000.00 -999 ? >ILE~A 171 121.66 112.72 78.22 122.69 113.33 78.13 122.18 113.03 78.17 3 0 1000.00 -999 ? >GLU~A 172 121.75 111.66 83.40 123.75 111.45 82.75 122.75 111.55 83.08 2 0 1000.00 -999 ? >GLN~A 173 114.64 108.77 81.39 114.20 106.77 82.05 114.42 107.77 81.72 2 0 1000.00 -999 ? >TYR~A 174 117.14 109.40 75.52 116.57 108.79 72.86 116.86 109.10 74.19 3 0 1000.00 -999 ? >ASN~A 175 121.84 107.12 78.16 122.70 108.61 76.91 122.27 107.86 77.54 2 0 1000.00 -999 ? >ASP~A 176 118.89 104.07 81.51 120.44 104.99 82.58 119.67 104.53 82.05 2 0 1000.00 -999 ? >TYR~A 177 113.67 104.92 77.36 111.20 104.37 76.17 112.43 104.64 76.76 3 0 1000.00 -999 ? >VAL~A 178 117.56 103.07 75.08 119.00 104.12 73.85 118.28 103.59 74.46 3 0 1000.00 -999 ? >ARG~A 179 123.09 101.26 79.53 122.42 101.65 82.52 122.75 101.46 81.02 2 0 1000.00 -999 ? >ASP~A 180 116.33 99.44 78.73 114.76 98.03 78.91 115.55 98.74 78.82 2 0 1000.00 -999 ? >LEU~A 181 117.71 97.40 73.63 119.71 97.36 72.84 118.71 97.38 73.23 3 0 1000.00 -999 ? >LYS~B 21 59.90 90.03 69.07 60.51 87.65 63.22 60.20 88.84 66.14 2 0 1000.00 -999 ? >LEU~B 22 59.72 85.26 68.53 58.84 84.37 66.78 59.28 84.81 67.66 3 0 1000.00 -999 ? >ILE~B 23 58.01 87.25 74.12 58.00 88.26 75.14 58.01 87.75 74.63 3 0 1000.00 -999 ? >GLU~B 24 54.67 84.73 70.36 52.71 84.55 71.08 53.69 84.64 70.72 2 0 1000.00 -999 ? >SER~B 25 58.43 80.62 71.92 60.58 81.43 71.15 59.50 81.02 71.54 2 0 1000.00 -999 ? >LEU~B 26 60.92 82.54 75.61 63.00 82.68 76.20 61.96 82.61 75.90 3 0 1000.00 -999 ? >GLN~B 27 55.48 82.99 77.41 56.54 84.60 76.53 56.01 83.80 76.97 2 0 1000.00 -999 ? >GLU~B 28 55.11 77.85 73.29 53.30 78.57 72.43 54.21 78.21 72.86 2 0 1000.00 -999 ? >ASN~B 29 60.69 76.35 74.43 62.22 76.71 75.86 61.45 76.53 75.15 2 0 1000.00 -999 ? >GLU~B 30 58.39 71.12 76.19 57.35 69.31 75.77 57.87 70.21 75.98 2 0 1000.00 -999 ? >LEU~B 31 64.55 69.31 76.53 65.50 69.46 78.43 65.02 69.38 77.48 3 0 1000.00 -999 ? >LEU~B 32 66.00 69.12 71.49 65.49 70.40 69.82 65.74 69.76 70.66 3 0 1000.00 -999 ? >ASN~B 33 63.59 63.85 72.49 62.56 64.01 70.65 63.07 63.93 71.57 2 0 1000.00 -999 ? >THR~B 34 67.61 62.75 70.76 68.73 60.98 71.29 68.17 61.86 71.03 2 0 1000.00 -999 ? >ASP~B 35 64.46 61.41 67.32 65.07 59.39 67.41 64.77 60.40 67.37 2 0 1000.00 -999 ? >GLU~B 36 62.11 66.04 68.67 61.11 67.13 70.16 61.61 66.58 69.42 2 0 1000.00 -999 ? >LYS~B 37 67.88 67.07 67.73 73.17 67.07 69.27 70.53 67.07 68.50 2 0 1000.00 -999 ? >LYS~B 38 69.18 64.92 64.85 73.55 62.84 63.73 71.36 63.88 64.29 2 0 1000.00 -999 ? >LYS~B 39 66.22 66.14 62.83 61.75 68.48 61.12 63.98 67.31 61.98 2 0 1000.00 -999 ? >ILE~B 40 67.95 70.39 64.55 67.07 71.64 64.56 67.51 71.02 64.55 3 0 1000.00 -999 ? >ILE~B 41 72.06 67.53 63.18 73.13 67.18 64.07 72.60 67.35 63.63 3 0 1000.00 -999 ? >ASP~B 42 69.34 65.48 59.05 70.04 63.83 60.12 69.69 64.66 59.59 2 0 1000.00 -999 ? >GLN~B 43 65.86 70.25 58.22 64.40 71.39 59.23 65.13 70.82 58.72 2 0 1000.00 -999 ? >ILE~B 44 72.20 72.16 59.90 72.65 73.05 60.97 72.42 72.60 60.43 3 0 1000.00 -999 ? >LYS~B 45 73.47 69.39 56.60 78.13 67.15 55.08 75.80 68.27 55.84 2 0 1000.00 -999 ? >THR~B 46 70.95 69.18 53.75 69.07 68.10 53.52 70.01 68.64 53.63 2 0 1000.00 -999 ? >MET?B 47 70.98 72.96 53.33 68.12 75.25 55.67 69.55 74.10 54.50 2 0 1000.00 -999 ? >HIS~B 48 77.07 72.53 54.51 79.09 72.43 53.94 78.08 72.48 54.23 3 0 1000.00 -999 ? >ASP~B 49 74.86 69.31 50.68 75.75 68.24 52.24 75.31 68.77 51.46 2 0 1000.00 -999 ? >PHE~B 50 70.27 73.76 48.31 68.70 75.32 46.59 69.48 74.54 47.45 3 0 1000.00 -999 ? >PHE~B 51 73.44 76.88 51.45 71.14 77.46 52.96 72.29 77.17 52.20 3 0 1000.00 -999 ? >LYS~B 52 77.65 74.43 48.21 81.91 71.29 50.60 79.78 72.86 49.40 2 0 1000.00 -999 ? >GLN~B 53 75.27 70.49 44.99 76.01 69.99 43.06 75.64 70.24 44.02 2 0 1000.00 -999 ? >MET?B 54 74.73 76.45 44.25 71.37 76.43 44.06 73.05 76.44 44.15 2 0 1000.00 -999 ? >HIS~B 55 79.37 78.27 46.10 80.49 77.02 47.34 79.93 77.65 46.72 3 0 1000.00 -999 ? >THR~B 56 79.67 75.03 42.72 80.89 73.71 44.03 80.28 74.37 43.38 2 0 1000.00 -999 ? >ASN~B 57 76.68 73.24 40.15 76.10 72.02 38.52 76.39 72.63 39.33 2 0 1000.00 -999 ? >LYS~B 58 75.88 77.23 37.47 76.36 82.60 34.31 76.12 79.91 35.89 2 0 1000.00 -999 ? >GLY~B 59 73.66 74.57 35.99 73.76 74.77 36.81 73.71 74.67 36.40 1 0 1000.00 -999 ? >ALA~B 60 72.60 73.79 39.56 73.60 73.40 40.62 73.10 73.60 40.09 2 0 1000.00 -999 ? >LEU~B 61 72.67 78.43 41.00 72.09 80.28 42.01 72.38 79.36 41.51 3 0 1000.00 -999 ? >ASP~B 62 70.66 77.83 35.99 70.12 79.39 34.65 70.39 78.61 35.32 2 0 1000.00 -999 ? >LYS~B 63 67.77 74.96 37.77 65.99 69.79 38.97 66.88 72.37 38.37 2 0 1000.00 -999 ? >VAL~B 64 66.80 76.03 41.25 67.71 75.99 43.24 67.26 76.01 42.25 3 0 1000.00 -999 ? >LEU~B 65 67.01 80.55 39.51 68.34 81.99 40.42 67.68 81.27 39.96 3 0 1000.00 -999 ? >ARG~B 66 66.29 77.54 34.04 64.89 78.97 31.71 65.59 78.26 32.88 2 0 1000.00 -999 ? >ASN~B 67 62.36 74.79 39.89 62.47 73.66 38.10 62.42 74.23 39.00 2 0 1000.00 -999 ? >TYR~B 68 63.50 77.22 44.29 64.40 74.83 45.41 63.95 76.03 44.85 3 0 1000.00 -999 ? >MET?B 69 61.52 82.04 41.54 63.85 83.11 43.12 62.69 82.57 42.33 2 0 1000.00 -999 ? >LYS~B 70 58.18 83.24 40.34 54.69 83.46 43.61 56.43 83.35 41.97 2 0 1000.00 -999 ? >ASP~B 71 59.34 86.76 37.53 59.37 87.66 35.62 59.35 87.21 36.58 2 0 1000.00 -999 ? >TYR~B 72 64.50 81.86 35.47 66.96 81.40 34.16 65.73 81.63 34.81 3 0 1000.00 -999 ? >ARG~B 73 62.07 86.67 30.42 60.63 89.36 30.10 61.35 88.02 30.26 2 0 1000.00 -999 ? >ALA~B 74 63.36 89.04 35.52 62.10 89.57 36.20 62.73 89.31 35.86 2 0 1000.00 -999 ? >VAL~B 75 65.62 87.61 38.23 65.26 86.15 39.84 65.44 86.88 39.03 3 0 1000.00 -999 ? >ILE~B 76 68.52 85.82 34.62 67.93 84.64 33.92 68.22 85.23 34.27 3 0 1000.00 -999 ? >LYS~B 77 68.15 90.42 34.45 68.12 87.81 30.64 68.14 89.12 32.54 2 0 1000.00 -999 ? >SER~B 78 67.51 92.32 37.66 65.11 92.59 37.43 66.31 92.46 37.54 2 0 1000.00 -999 ? >ILE~B 79 69.10 89.44 41.03 68.52 89.24 42.26 68.81 89.34 41.64 3 0 1000.00 -999 ? >GLY~B 80 71.78 87.68 38.01 71.52 87.52 38.74 71.65 87.60 38.37 1 0 1000.00 -999 ? >VAL~B 81 73.36 84.39 39.00 73.62 83.22 37.18 73.49 83.80 38.09 3 0 1000.00 -999 ? >ASP~B 82 77.17 87.34 39.14 75.70 88.59 38.24 76.43 87.97 38.69 2 0 1000.00 -999 ? >LYS~B 83 74.91 87.80 43.05 73.95 92.62 43.06 74.43 90.21 43.05 2 0 1000.00 -999 ? >PHE~B 84 70.76 84.32 43.17 68.13 85.29 43.23 69.45 84.81 43.20 3 0 1000.00 -999 ? >LYS~B 85 76.30 82.58 43.89 77.84 80.64 38.72 77.07 81.61 41.31 2 0 1000.00 -999 ? >LYS~B 86 77.79 85.10 46.33 79.61 91.03 47.72 78.70 88.07 47.02 2 0 1000.00 -999 ? >VAL~B 87 75.38 84.66 49.22 73.40 85.37 48.63 74.39 85.01 48.93 3 0 1000.00 -999 ? >TYR~B 88 73.58 80.16 47.32 70.79 80.18 47.13 72.18 80.17 47.23 3 0 1000.00 -999 ? >ARG~B 89 81.55 82.00 46.24 81.03 82.80 43.32 81.29 82.40 44.78 2 0 1000.00 -999 ? >LEU~B 90 78.28 84.26 52.45 79.06 85.88 53.65 78.67 85.07 53.05 3 0 1000.00 -999 ? >LEU~B 91 74.49 80.37 52.39 73.00 81.92 52.29 73.75 81.14 52.34 3 0 1000.00 -999 ? >GLU~B 92 79.18 75.60 51.74 80.94 75.37 50.56 80.06 75.48 51.15 2 0 1000.00 -999 ? >SER~B 93 80.38 78.90 55.16 81.79 80.21 53.68 81.08 79.56 54.42 2 0 1000.00 -999 ? >GLU~B 94 77.33 82.25 57.42 79.04 82.84 58.52 78.18 82.54 57.97 2 0 1000.00 -999 ? >THR~B 95 76.21 76.40 57.78 75.37 76.08 55.81 75.79 76.24 56.80 2 0 1000.00 -999 ? >MET?B 96 79.74 74.97 58.24 82.01 72.87 56.46 80.87 73.92 57.35 2 0 1000.00 -999 ? >GLU~B 97 81.41 79.24 62.47 83.47 78.70 62.43 82.44 78.97 62.45 2 0 1000.00 -999 ? >LEU~B 98 75.84 76.49 62.27 73.90 76.34 63.19 74.87 76.42 62.73 3 0 1000.00 -999 ? >LEU~B 99 78.03 71.97 60.82 76.43 70.90 59.83 77.23 71.44 60.33 3 0 1000.00 -999 ? >HIS~B 100 83.04 72.90 62.33 83.92 71.88 60.72 83.48 72.39 61.52 3 0 1000.00 -999 ? >ALA~B 101 79.61 74.65 66.85 78.69 75.88 66.69 79.15 75.26 66.77 2 0 1000.00 -999 ? >ILE~B 102 76.18 71.29 66.06 74.83 70.96 65.59 75.50 71.13 65.82 3 0 1000.00 -999 ? >ALA~B 103 79.80 69.06 67.00 80.77 68.89 65.83 80.28 68.98 66.41 2 0 1000.00 -999 ? >GLU~B 104 84.07 72.28 70.23 85.54 70.91 70.84 84.80 71.59 70.53 2 0 1000.00 -999 ? >ASN~B 105 79.09 73.42 71.59 80.92 74.48 71.42 80.00 73.95 71.51 2 0 1000.00 -999 ? >PRO~B 106 78.72 68.09 73.46 77.35 69.65 72.63 78.04 68.87 73.05 3 0 1000.00 -999 ? >ASN~B 107 74.10 71.77 75.92 74.21 70.09 77.23 74.15 70.93 76.58 2 0 1000.00 -999 ? >PHE~B 108 74.82 75.25 69.68 74.38 77.43 68.00 74.60 76.34 68.84 3 0 1000.00 -999 ? >LEU~B 109 70.67 72.57 69.01 70.37 73.03 66.91 70.52 72.80 67.96 3 0 1000.00 -999 ? >PHE~B 110 69.32 72.91 76.18 69.12 71.50 78.58 69.22 72.21 77.38 3 0 1000.00 -999 ? >SER~B 111 65.32 73.34 73.09 64.99 75.54 74.02 65.16 74.44 73.56 2 0 1000.00 -999 ? >LYS~B 112 62.62 73.80 70.49 57.07 71.60 69.93 59.84 72.70 70.21 2 0 1000.00 -999 ? >PHE~B 113 64.30 79.70 71.66 64.81 82.42 71.17 64.55 81.06 71.42 3 0 1000.00 -999 ? >ASP~B 114 68.11 75.93 69.56 68.49 76.38 71.59 68.30 76.16 70.58 2 0 1000.00 -999 ? >ARG~B 115 62.28 73.19 66.30 60.30 71.15 67.44 61.29 72.17 66.87 2 0 1000.00 -999 ? >SER~B 116 65.17 79.50 65.34 65.92 80.49 67.43 65.54 79.99 66.39 2 0 1000.00 -999 ? >ILE~B 117 69.83 78.29 64.66 71.07 78.00 65.34 70.45 78.14 65.00 3 0 1000.00 -999 ? >LEU~B 118 66.24 76.58 61.01 66.58 74.47 61.37 66.41 75.53 61.19 3 0 1000.00 -999 ? >GLY~B 119 65.53 80.96 60.17 66.29 80.80 60.09 65.91 80.88 60.13 1 0 1000.00 -999 ? >ILE~B 120 70.15 82.28 59.62 71.29 82.90 60.24 70.72 82.59 59.93 3 0 1000.00 -999 ? >PHE~B 121 70.96 78.73 57.25 73.03 79.23 59.07 71.99 78.98 58.16 3 0 1000.00 -999 ? >LEU~B 122 64.24 79.15 56.14 64.19 77.43 57.44 64.21 78.29 56.79 3 0 1000.00 -999 ? >PRO~B 123 65.07 83.46 54.95 65.05 81.81 53.45 65.06 82.63 54.20 3 0 1000.00 -999 ? >PHE~B 124 69.09 82.86 50.73 69.44 85.64 50.83 69.26 84.25 50.78 3 0 1000.00 -999 ? >PHE~B 125 66.94 75.01 51.84 66.63 72.24 51.72 66.79 73.63 51.78 3 0 1000.00 -999 ? >SER~B 126 62.79 76.87 50.96 60.68 77.77 51.71 61.74 77.32 51.34 2 0 1000.00 -999 ? >LYS~B 127 60.93 76.84 47.65 60.09 72.47 43.97 60.51 74.65 45.81 2 0 1000.00 -999 ? >PRO~B 128 57.36 76.26 50.08 58.31 77.93 48.98 57.84 77.10 49.53 3 0 1000.00 -999 ? >ILE~B 129 60.80 81.11 51.75 60.23 81.70 52.92 60.51 81.41 52.34 3 0 1000.00 -999 ? >MET?B 130 61.61 82.22 47.60 65.32 80.00 47.47 63.47 81.11 47.54 2 0 1000.00 -999 ? >PHE~B 131 56.77 80.52 44.01 54.84 80.69 41.97 55.80 80.61 42.99 3 0 1000.00 -999 ? >LYS~B 132 56.53 84.11 47.31 52.66 85.32 52.11 54.60 84.71 49.71 2 0 1000.00 -999 ? >MET?B 133 59.32 86.72 47.52 63.09 86.24 49.45 61.20 86.48 48.49 2 0 1000.00 -999 ? >SER~B 134 59.58 89.46 44.93 59.45 91.50 46.26 59.51 90.48 45.59 2 0 1000.00 -999 ? >ILE~B 135 62.60 91.30 41.55 63.30 90.33 40.74 62.95 90.81 41.14 3 0 1000.00 -999 ? >ARG~B 136 63.19 96.35 43.42 66.04 95.97 42.33 64.62 96.16 42.87 2 0 1000.00 -999 ? >GLU~B 137 60.45 91.35 49.21 58.77 90.04 49.26 59.61 90.70 49.23 2 0 1000.00 -999 ? >MET?B 138 65.40 89.14 47.10 66.39 85.91 47.32 65.90 87.52 47.21 2 0 1000.00 -999 ? >ASP~B 139 67.58 92.93 44.94 69.36 93.55 43.91 68.47 93.24 44.42 2 0 1000.00 -999 ? >SER~B 140 67.93 93.63 49.31 65.65 93.99 50.06 66.79 93.81 49.69 2 0 1000.00 -999 ? >GLN~B 141 66.89 88.24 52.25 65.31 86.80 52.10 66.10 87.52 52.17 2 0 1000.00 -999 ? >ILE~B 142 71.04 89.12 47.80 71.35 88.28 46.61 71.20 88.70 47.20 3 0 1000.00 -999 ? >GLU~B 143 73.10 95.08 49.27 74.41 94.48 47.72 73.76 94.78 48.49 2 0 1000.00 -999 ? >LEU~B 144 70.39 92.49 54.20 69.52 93.23 56.02 69.96 92.86 55.11 3 0 1000.00 -999 ? >TYR~B 145 71.55 87.08 54.20 69.60 85.73 55.67 70.58 86.41 54.94 3 0 1000.00 -999 ? >GLY~B 146 76.26 89.93 52.22 75.94 90.32 52.87 76.10 90.13 52.55 1 0 1000.00 -999 ? >THR~B 147 76.92 92.82 54.60 75.72 94.41 53.80 76.32 93.61 54.20 2 0 1000.00 -999 ? >LYS~B 148 75.97 91.46 58.03 70.44 93.29 60.56 73.21 92.37 59.29 2 0 1000.00 -999 ? >LEU~B 149 76.68 86.80 56.85 75.11 85.39 57.36 75.90 86.10 57.10 3 0 1000.00 -999 ? >PRO~B 150 79.70 90.43 55.90 80.05 88.39 56.67 79.87 89.41 56.29 3 0 1000.00 -999 ? >LEU~B 151 82.89 91.54 59.53 84.57 92.21 58.36 83.73 91.88 58.94 3 0 1000.00 -999 ? >LEU~B 152 78.74 88.62 61.72 76.95 88.78 62.91 77.84 88.70 62.32 3 0 1000.00 -999 ? >LYS~B 153 81.43 85.30 63.11 85.49 84.42 60.46 83.46 84.86 61.79 2 0 1000.00 -999 ? >LEU~B 154 76.84 83.80 63.01 75.29 85.25 62.81 76.06 84.52 62.91 3 0 1000.00 -999 ? >PHE~B 155 76.38 79.69 64.32 73.69 80.11 63.74 75.03 79.90 64.03 3 0 1000.00 -999 ? >VAL~B 156 81.98 81.13 66.66 83.50 82.16 65.49 82.74 81.65 66.07 3 0 1000.00 -999 ? >MET?B 157 81.90 80.13 70.32 78.96 79.38 69.77 80.43 79.76 70.05 2 0 1000.00 -999 ? >THR~B 158 84.21 81.44 73.07 83.31 83.35 73.54 83.76 82.39 73.31 2 0 1000.00 -999 ? >ASP~B 159 86.76 79.56 76.78 88.31 78.61 75.72 87.53 79.08 76.25 2 0 1000.00 -999 ? >GLU~B 160 81.87 83.50 79.21 82.13 85.58 79.51 82.00 84.54 79.36 2 0 1000.00 -999 ? >GLU~B 161 79.88 82.29 74.23 79.64 82.86 72.22 79.76 82.58 73.22 2 0 1000.00 -999 ? >MET?B 162 81.42 76.79 75.63 84.79 75.76 73.10 83.10 76.27 74.37 2 0 1000.00 -999 ? >ASN~B 163 82.50 77.54 80.32 84.61 77.22 80.43 83.56 77.38 80.38 2 0 1000.00 -999 ? >PHE~B 164 76.11 79.11 79.25 73.35 79.21 79.59 74.73 79.16 79.42 3 0 1000.00 -999 ? >TYR~B 165 76.05 76.09 75.17 74.35 77.87 73.81 75.20 76.98 74.49 3 0 1000.00 -999 ? >ALA~B 166 78.90 72.57 79.10 80.40 72.71 79.34 79.65 72.64 79.22 2 0 1000.00 -999 ? >ASN~B 167 77.54 74.53 83.27 79.34 74.19 84.33 78.44 74.36 83.80 2 0 1000.00 -999 ? >LEU~B 168 73.09 73.79 79.71 72.42 75.61 78.80 72.75 74.70 79.26 3 0 1000.00 -999 ? >LYS~B 169 71.35 71.33 83.18 75.21 67.84 84.92 73.28 69.59 84.05 2 0 1000.00 -999 ? >THR~B 170 67.70 72.36 82.82 67.32 72.71 84.89 67.51 72.54 83.86 2 0 1000.00 -999 ? >ILE~B 171 64.01 73.73 79.92 63.01 73.06 79.79 63.51 73.39 79.85 3 0 1000.00 -999 ? >GLU~B 172 63.86 74.78 85.15 61.90 74.88 84.41 62.88 74.83 84.78 2 0 1000.00 -999 ? >GLN~B 173 70.82 77.98 83.17 71.16 80.02 83.80 70.99 79.00 83.49 2 0 1000.00 -999 ? >TYR~B 174 68.43 77.24 77.25 68.98 77.95 74.60 68.70 77.59 75.93 3 0 1000.00 -999 ? >ASN~B 175 63.60 79.23 79.88 62.82 77.77 78.57 63.21 78.50 79.23 2 0 1000.00 -999 ? >ASP~B 176 66.25 82.53 83.25 64.71 81.50 84.25 65.48 82.01 83.75 2 0 1000.00 -999 ? >TYR~B 177 71.65 81.95 79.20 74.11 82.62 78.04 72.88 82.29 78.62 3 0 1000.00 -999 ? >VAL~B 178 67.68 83.54 76.84 66.28 82.42 75.61 66.98 82.98 76.23 3 0 1000.00 -999 ? >ARG~B 179 62.03 85.08 81.23 62.71 84.78 84.22 62.37 84.93 82.72 2 0 1000.00 -999 ? >ASP~B 180 68.64 87.22 80.53 70.15 88.66 80.70 69.40 87.94 80.61 2 0 1000.00 -999 ? >LEU~B 181 67.28 89.17 75.37 65.28 89.19 74.55 66.28 89.18 74.96 3 0 1000.00 -999 ? >LYS~C 21 111.44 87.46 33.19 115.13 86.77 38.39 113.28 87.11 35.79 2 0 1000.00 -999 ? >LEU~C 22 113.03 83.00 33.91 115.13 83.51 34.26 114.08 83.26 34.08 3 0 1000.00 -999 ? >ILE~C 23 109.00 83.69 29.35 107.60 84.13 28.96 108.30 83.91 29.16 3 0 1000.00 -999 ? >GLU~C 24 114.54 83.44 27.40 114.77 83.02 25.33 114.65 83.23 26.37 2 0 1000.00 -999 ? >SER~C 25 113.19 78.39 30.23 112.71 78.90 32.54 112.95 78.64 31.38 2 0 1000.00 -999 ? >LEU~C 26 108.44 78.91 30.40 106.30 78.77 30.64 107.37 78.84 30.52 3 0 1000.00 -999 ? >GLN~C 27 110.74 79.70 23.90 108.98 80.66 23.17 109.86 80.18 23.53 2 0 1000.00 -999 ? >GLU~C 28 114.89 75.29 26.46 114.30 76.03 28.35 114.59 75.66 27.40 2 0 1000.00 -999 ? >ASN~C 29 110.43 73.84 29.82 108.40 74.23 29.43 109.41 74.04 29.63 2 0 1000.00 -999 ? >GLU~C 30 112.59 68.70 28.23 114.21 68.27 26.97 113.40 68.48 27.60 2 0 1000.00 -999 ? >LEU~C 31 108.30 65.58 30.09 106.18 65.25 30.37 107.24 65.41 30.23 3 0 1000.00 -999 ? >LEU~C 32 111.74 65.89 34.49 112.88 67.53 35.30 112.31 66.71 34.89 3 0 1000.00 -999 ? >ASN~C 33 113.75 61.36 31.39 115.75 62.01 31.79 114.75 61.69 31.59 2 0 1000.00 -999 ? >THR~C 34 113.04 59.49 35.44 112.47 57.41 35.75 112.75 58.45 35.59 2 0 1000.00 -999 ? >ASP~C 35 117.89 59.59 35.04 118.02 57.47 35.15 117.96 58.53 35.09 2 0 1000.00 -999 ? >GLU~C 36 116.97 64.42 32.95 116.06 65.34 31.29 116.51 64.88 32.12 2 0 1000.00 -999 ? >LYS~C 37 113.98 63.97 38.08 109.70 62.37 41.12 111.84 63.17 39.60 2 0 1000.00 -999 ? >LYS~C 38 116.01 62.03 40.65 114.84 59.06 44.38 115.43 60.54 42.52 2 0 1000.00 -999 ? >LYS~C 39 118.92 64.24 39.74 122.18 67.91 37.76 120.55 66.08 38.75 2 0 1000.00 -999 ? >ILE~C 40 115.44 67.55 40.54 115.59 68.93 39.99 115.51 68.24 40.26 3 0 1000.00 -999 ? >ILE~C 41 114.86 63.98 44.22 113.64 63.24 44.44 114.25 63.61 44.33 3 0 1000.00 -999 ? >ASP~C 42 120.11 63.32 44.48 119.34 61.36 44.23 119.73 62.34 44.36 2 0 1000.00 -999 ? >GLN~C 43 121.47 68.95 42.94 121.21 70.31 41.33 121.34 69.63 42.13 2 0 1000.00 -999 ? >ILE~C 44 116.01 68.91 46.92 114.69 69.56 46.70 115.35 69.23 46.81 3 0 1000.00 -999 ? >LYS~C 45 118.52 66.33 49.66 117.48 63.03 53.94 118.00 64.68 51.80 2 0 1000.00 -999 ? >THR~C 46 122.19 67.23 49.50 123.71 66.67 48.09 122.95 66.95 48.80 2 0 1000.00 -999 ? >MET?C 47 121.43 70.90 50.22 120.78 73.37 46.73 121.10 72.14 48.48 2 0 1000.00 -999 ? >HIS~C 48 117.09 68.71 54.08 116.36 68.13 55.96 116.73 68.42 55.02 3 0 1000.00 -999 ? >ASP~C 49 122.23 66.74 54.46 120.84 65.18 54.07 121.54 65.96 54.27 2 0 1000.00 -999 ? >PHE~C 50 125.40 72.63 52.98 127.20 74.80 53.00 126.30 73.71 52.99 3 0 1000.00 -999 ? >PHE~C 51 120.31 74.22 53.74 120.33 75.25 51.10 120.32 74.74 52.42 3 0 1000.00 -999 ? >LYS~C 52 121.00 71.24 58.78 117.64 66.71 60.15 119.32 68.97 59.47 2 0 1000.00 -999 ? >GLN~C 53 125.92 68.61 58.52 127.12 68.13 60.25 126.52 68.37 59.38 2 0 1000.00 -999 ? >MET?C 54 125.31 74.56 58.88 127.49 75.28 56.65 126.40 74.92 57.77 2 0 1000.00 -999 ? >HIS~C 55 120.89 74.56 61.87 119.52 73.00 62.15 120.20 73.78 62.01 3 0 1000.00 -999 ? >THR~C 56 123.64 72.21 64.28 122.08 70.73 64.32 122.86 71.47 64.30 2 0 1000.00 -999 ? >ASN~C 57 127.81 70.71 62.47 129.81 69.99 62.63 128.81 70.35 62.55 2 0 1000.00 -999 ? >LYS~C 58 129.20 74.53 64.97 129.09 79.79 65.90 129.15 77.16 65.44 2 0 1000.00 -999 ? >GLY~C 59 132.57 73.77 63.35 131.85 73.73 63.02 132.21 73.75 63.18 1 0 1000.00 -999 ? >ALA~C 60 130.88 73.03 60.03 129.69 72.11 59.84 130.29 72.57 59.94 2 0 1000.00 -999 ? >LEU~C 61 128.65 77.42 60.17 127.81 79.40 59.73 128.23 78.41 59.95 3 0 1000.00 -999 ? >ASP~C 62 133.90 77.75 61.68 135.13 79.41 62.19 134.51 78.58 61.93 2 0 1000.00 -999 ? >LYS~C 63 134.76 75.62 57.89 134.53 69.63 55.95 134.65 72.63 56.92 2 0 1000.00 -999 ? >VAL~C 64 132.33 76.85 55.23 130.32 76.32 54.54 131.33 76.59 54.89 3 0 1000.00 -999 ? >LEU~C 65 132.25 81.30 57.20 130.24 81.70 57.92 131.25 81.50 57.56 3 0 1000.00 -999 ? >ARG~C 66 137.77 79.05 59.18 139.49 80.98 60.79 138.63 80.02 59.98 2 0 1000.00 -999 ? >ASN~C 67 136.14 77.03 52.44 137.79 76.18 53.48 136.96 76.61 52.96 2 0 1000.00 -999 ? >TYR~C 68 131.42 78.31 50.78 130.76 75.61 50.46 131.09 76.96 50.62 3 0 1000.00 -999 ? >MET?C 69 133.32 83.84 51.63 130.38 84.11 52.67 131.85 83.97 52.15 2 0 1000.00 -999 ? >LYS~C 70 135.81 86.07 49.93 135.07 86.59 45.31 135.44 86.33 47.62 2 0 1000.00 -999 ? >ASP~C 71 135.77 89.49 53.03 136.53 90.68 54.56 136.15 90.08 53.79 2 0 1000.00 -999 ? >TYR~C 72 136.44 83.94 58.02 136.15 82.66 60.52 136.29 83.30 59.27 3 0 1000.00 -999 ? >ARG~C 73 139.57 90.93 58.34 137.59 93.28 58.26 138.58 92.10 58.30 2 0 1000.00 -999 ? >ALA~C 74 134.79 90.93 57.71 134.85 91.68 56.39 134.82 91.30 57.05 2 0 1000.00 -999 ? >VAL~C 75 131.90 88.49 57.52 131.30 86.97 56.05 131.60 87.73 56.78 3 0 1000.00 -999 ? >ILE~C 76 133.40 86.57 61.80 134.62 85.70 61.62 134.01 86.14 61.71 3 0 1000.00 -999 ? >LYS~C 77 132.46 91.06 62.18 136.05 89.14 64.17 134.26 90.10 63.17 2 0 1000.00 -999 ? >SER~C 78 129.83 92.57 59.90 131.27 93.50 58.19 130.55 93.03 59.04 2 0 1000.00 -999 ? >ILE~C 79 127.15 88.86 58.62 126.54 88.64 57.36 126.85 88.75 57.99 3 0 1000.00 -999 ? >GLY~C 80 128.40 86.95 62.39 128.03 86.75 61.70 128.21 86.85 62.04 1 0 1000.00 -999 ? >VAL~C 81 127.67 83.23 62.55 129.25 82.34 63.76 128.46 82.78 63.15 3 0 1000.00 -999 ? >ASP~C 82 124.50 85.02 65.69 125.76 86.70 65.29 125.13 85.86 65.49 2 0 1000.00 -999 ? >LYS~C 83 122.69 85.44 61.55 121.90 90.28 61.45 122.29 87.86 61.50 2 0 1000.00 -999 ? >PHE~C 84 126.08 83.26 57.90 127.26 84.91 55.96 126.67 84.09 56.93 3 0 1000.00 -999 ? >LYS~C 85 122.75 80.00 61.49 126.31 78.64 65.64 124.53 79.32 63.56 2 0 1000.00 -999 ? >LYS~C 86 119.31 81.64 61.37 115.44 86.66 62.36 117.37 84.15 61.87 2 0 1000.00 -999 ? >VAL~C 87 118.68 81.45 57.62 120.08 82.75 56.62 119.38 82.10 57.12 3 0 1000.00 -999 ? >TYR~C 88 122.42 77.93 56.85 124.23 78.70 54.85 123.33 78.32 55.85 3 0 1000.00 -999 ? >ARG~C 89 117.99 77.52 63.92 120.34 78.93 65.31 119.17 78.23 64.61 2 0 1000.00 -999 ? >LEU~C 90 114.59 79.80 57.77 112.74 80.94 57.77 113.67 80.37 57.77 3 0 1000.00 -999 ? >LEU~C 91 117.93 77.17 54.41 118.48 79.07 53.53 118.21 78.12 53.97 3 0 1000.00 -999 ? >GLU~C 92 117.13 71.43 57.88 117.10 71.00 59.95 117.11 71.22 58.92 2 0 1000.00 -999 ? >SER~C 93 112.84 73.75 56.99 112.76 74.85 59.14 112.80 74.30 58.07 2 0 1000.00 -999 ? >GLU~C 94 111.94 77.41 53.65 109.93 77.31 54.28 110.93 77.36 53.96 2 0 1000.00 -999 ? >THR~C 95 113.98 72.13 51.84 116.05 72.37 52.37 115.01 72.25 52.10 2 0 1000.00 -999 ? >MET?C 96 111.99 69.76 54.08 112.48 67.23 56.32 112.24 68.50 55.20 2 0 1000.00 -999 ? >GLU~C 97 106.59 72.69 53.15 105.50 71.67 54.66 106.04 72.18 53.90 2 0 1000.00 -999 ? >LEU~C 98 110.75 71.62 48.68 111.26 71.83 46.57 111.01 71.73 47.63 3 0 1000.00 -999 ? >LEU~C 99 111.86 66.91 50.81 113.91 66.52 50.15 112.89 66.72 50.48 3 0 1000.00 -999 ? >HIS~C 100 107.49 66.14 53.75 108.38 65.10 55.34 107.94 65.62 54.55 3 0 1000.00 -999 ? >ALA~C 101 105.62 68.19 48.48 105.93 69.62 48.03 105.77 68.91 48.26 2 0 1000.00 -999 ? >ILE~C 102 109.18 66.08 45.95 110.43 66.22 45.21 109.80 66.15 45.58 3 0 1000.00 -999 ? >ALA~C 103 106.90 63.05 48.16 107.06 63.05 49.67 106.98 63.05 48.92 2 0 1000.00 -999 ? >GLU~C 104 100.76 62.78 48.94 100.74 60.64 49.00 100.75 61.71 48.97 2 0 1000.00 -999 ? >ASN~C 105 102.89 66.54 44.65 101.43 67.17 46.04 102.16 66.85 45.35 2 0 1000.00 -999 ? >PRO~C 106 103.66 61.04 43.14 104.24 63.06 42.48 103.95 62.05 42.81 3 0 1000.00 -999 ? >ASN~C 107 102.50 65.14 38.32 102.22 63.49 37.02 102.36 64.32 37.67 2 0 1000.00 -999 ? >PHE~C 108 105.37 69.74 42.94 106.17 72.22 43.96 105.77 70.98 43.45 3 0 1000.00 -999 ? >LEU~C 109 109.46 67.21 40.32 110.70 68.42 41.63 110.08 67.82 40.98 3 0 1000.00 -999 ? >PHE~C 110 104.90 67.68 34.65 103.20 66.61 32.70 104.05 67.14 33.68 3 0 1000.00 -999 ? >SER~C 111 109.49 69.71 33.87 108.02 71.61 34.02 108.75 70.66 33.94 2 0 1000.00 -999 ? >LYS~C 112 112.93 71.17 33.75 116.63 69.11 29.43 114.78 70.14 31.59 2 0 1000.00 -999 ? >PHE~C 113 109.50 76.39 34.32 108.88 78.91 35.42 109.19 77.65 34.87 3 0 1000.00 -999 ? >ASP~C 114 109.97 72.10 38.15 108.07 72.10 37.31 109.02 72.10 37.73 2 0 1000.00 -999 ? >ARG~C 115 116.63 71.52 35.45 117.48 69.92 32.98 117.06 70.72 34.21 2 0 1000.00 -999 ? >SER~C 116 113.83 76.94 39.01 111.55 77.50 38.34 112.69 77.22 38.67 2 0 1000.00 -999 ? >ILE~C 117 111.94 74.66 42.91 110.78 73.98 43.39 111.36 74.32 43.15 3 0 1000.00 -999 ? >LEU~C 118 117.40 74.82 42.08 117.10 72.71 41.67 117.25 73.76 41.88 3 0 1000.00 -999 ? >GLY~C 119 117.16 78.98 42.72 116.79 78.63 43.33 116.98 78.80 43.02 1 0 1000.00 -999 ? >ILE~C 120 114.46 79.06 46.70 113.13 79.33 47.28 113.80 79.20 46.99 3 0 1000.00 -999 ? >PHE~C 121 116.85 75.81 48.41 114.10 75.40 48.91 115.47 75.61 48.66 3 0 1000.00 -999 ? >LEU~C 122 121.51 78.17 44.07 121.00 76.31 43.06 121.25 77.24 43.57 3 0 1000.00 -999 ? >PRO~C 123 120.69 82.23 45.96 122.28 80.90 46.71 121.48 81.57 46.33 3 0 1000.00 -999 ? >PHE~C 124 121.66 81.21 51.65 120.54 83.74 52.19 121.10 82.47 51.92 3 0 1000.00 -999 ? >PHE~C 125 124.25 74.17 48.31 125.33 71.62 47.84 124.79 72.89 48.08 3 0 1000.00 -999 ? >SER~C 126 126.92 77.21 46.00 127.29 78.53 44.01 127.10 77.87 45.01 2 0 1000.00 -999 ? >LYS~C 127 130.55 78.16 46.69 135.09 74.74 47.81 132.82 76.45 47.25 2 0 1000.00 -999 ? >PRO~C 128 130.99 78.16 42.38 130.69 79.68 43.97 130.84 78.92 43.17 3 0 1000.00 -999 ? >ILE~C 129 126.27 81.70 44.43 125.53 82.25 43.30 125.90 81.98 43.86 3 0 1000.00 -999 ? >MET?C 130 128.62 83.12 47.83 127.15 80.09 50.39 127.88 81.60 49.11 2 0 1000.00 -999 ? >PHE~C 131 134.69 83.32 46.24 137.34 84.27 46.13 136.02 83.80 46.18 3 0 1000.00 -999 ? >LYS~C 132 131.31 86.35 44.40 129.41 87.74 38.52 130.36 87.04 41.46 2 0 1000.00 -999 ? >MET?C 133 128.76 88.03 46.69 125.16 86.14 48.14 126.96 87.09 47.41 2 0 1000.00 -999 ? >SER~C 134 129.77 90.91 48.92 128.26 92.71 48.30 129.01 91.81 48.61 2 0 1000.00 -999 ? >ILE~C 135 130.05 92.31 53.58 130.56 91.30 54.48 130.30 91.80 54.03 3 0 1000.00 -999 ? >ARG~C 136 126.85 96.72 53.40 126.15 95.75 56.23 126.50 96.24 54.82 2 0 1000.00 -999 ? >GLU~C 137 125.43 91.84 47.01 126.80 91.11 45.55 126.12 91.47 46.28 2 0 1000.00 -999 ? >MET?C 138 124.86 88.73 51.92 125.20 85.30 52.24 125.03 87.02 52.08 2 0 1000.00 -999 ? >ASP~C 139 124.10 92.08 55.36 123.65 92.36 57.41 123.88 92.22 56.38 2 0 1000.00 -999 ? >SER~C 140 120.35 91.98 53.00 121.08 92.91 50.87 120.71 92.44 51.94 2 0 1000.00 -999 ? >GLN~C 141 120.29 86.70 49.63 121.75 85.78 48.34 121.02 86.24 48.99 2 0 1000.00 -999 ? >ILE~C 142 120.99 87.01 55.73 121.95 86.33 56.56 121.47 86.67 56.14 3 0 1000.00 -999 ? >GLU~C 143 116.92 91.95 57.10 117.47 91.33 59.06 117.20 91.64 58.08 2 0 1000.00 -999 ? >LEU~C 144 115.58 89.48 51.58 114.42 90.11 49.89 115.00 89.80 50.74 3 0 1000.00 -999 ? >TYR~C 145 116.43 84.07 51.85 116.82 83.10 49.25 116.63 83.59 50.55 3 0 1000.00 -999 ? >GLY~C 146 114.34 85.80 57.02 113.92 86.14 56.41 114.13 85.97 56.72 1 0 1000.00 -999 ? >THR~C 147 111.31 87.99 56.41 112.18 89.93 56.10 111.74 88.96 56.26 2 0 1000.00 -999 ? >LYS~C 148 109.70 86.44 53.33 110.61 89.26 47.74 110.16 87.85 50.54 2 0 1000.00 -999 ? >LEU~C 149 111.45 81.99 54.03 112.38 80.98 52.35 111.92 81.49 53.19 3 0 1000.00 -999 ? >PRO~C 150 109.48 84.86 57.61 108.80 82.92 56.73 109.14 83.89 57.17 3 0 1000.00 -999 ? >LEU~C 151 104.36 85.53 56.95 102.55 85.84 58.14 103.46 85.69 57.54 3 0 1000.00 -999 ? >LEU~C 152 106.10 82.92 52.26 107.10 83.48 50.43 106.60 83.20 51.34 3 0 1000.00 -999 ? >LYS~C 153 104.40 79.03 53.30 104.00 75.53 56.78 104.20 77.28 55.04 2 0 1000.00 -999 ? >LEU~C 154 107.36 78.21 49.53 107.91 79.84 48.20 107.64 79.02 48.86 3 0 1000.00 -999 ? >PHE~C 155 108.03 74.42 48.48 109.92 75.86 47.00 108.97 75.14 47.74 3 0 1000.00 -999 ? >VAL~C 156 102.53 73.72 51.20 102.23 74.46 53.21 102.38 74.09 52.21 3 0 1000.00 -999 ? >MET?C 157 100.07 72.28 48.69 102.31 72.60 46.58 101.19 72.44 47.64 2 0 1000.00 -999 ? >THR~C 158 96.28 72.49 48.84 95.89 74.45 48.03 96.08 73.47 48.44 2 0 1000.00 -999 ? >ASP~C 159 92.48 69.46 48.26 92.60 68.29 50.02 92.54 68.87 49.14 2 0 1000.00 -999 ? >GLU~C 160 92.42 74.15 43.42 91.50 76.04 43.67 91.96 75.09 43.54 2 0 1000.00 -999 ? >GLU~C 161 97.70 74.29 44.84 99.14 75.24 46.06 98.42 74.77 45.45 2 0 1000.00 -999 ? >MET?C 162 97.30 68.43 44.54 97.38 66.92 48.49 97.34 67.68 46.51 2 0 1000.00 -999 ? >ASN~C 163 92.88 68.10 42.51 91.67 67.21 44.03 92.27 67.65 43.27 2 0 1000.00 -999 ? >PHE~C 164 96.93 71.57 38.50 98.28 72.33 36.19 97.60 71.95 37.34 3 0 1000.00 -999 ? >TYR~C 165 101.00 69.27 40.68 102.48 71.63 40.40 101.74 70.45 40.54 3 0 1000.00 -999 ? >ALA~C 166 97.32 64.59 39.94 96.22 64.27 40.94 96.77 64.43 40.44 2 0 1000.00 -999 ? >ASN~C 167 94.40 66.19 36.46 92.62 65.25 37.13 93.51 65.72 36.80 2 0 1000.00 -999 ? >LEU~C 168 99.94 67.22 35.27 100.50 69.28 35.57 100.22 68.25 35.42 3 0 1000.00 -999 ? >LYS~C 169 99.02 64.83 31.43 96.40 60.26 32.99 97.71 62.55 32.21 2 0 1000.00 -999 ? >THR~C 170 101.12 66.86 29.00 99.67 66.96 27.40 100.39 66.91 28.20 2 0 1000.00 -999 ? >ILE~C 171 105.08 69.58 28.24 105.95 69.23 27.50 105.51 69.40 27.87 3 0 1000.00 -999 ? >GLU~C 172 100.92 69.85 24.86 102.60 70.59 23.80 101.76 70.22 24.33 2 0 1000.00 -999 ? >GLN~C 173 97.46 71.34 31.85 96.20 73.08 31.93 96.83 72.21 31.89 2 0 1000.00 -999 ? >TYR~C 174 103.56 72.12 33.64 105.04 72.98 35.83 104.30 72.55 34.73 3 0 1000.00 -999 ? >ASN~C 175 103.81 74.96 28.55 105.69 73.97 28.57 104.75 74.46 28.56 2 0 1000.00 -999 ? >ASP~C 176 98.73 76.84 28.86 99.14 76.06 26.95 98.94 76.45 27.90 2 0 1000.00 -999 ? >TYR~C 177 98.92 75.39 35.45 98.17 75.54 38.14 98.54 75.47 36.79 3 0 1000.00 -999 ? >VAL~C 178 102.50 78.40 34.11 104.57 77.88 33.74 103.54 78.14 33.93 3 0 1000.00 -999 ? >ARG~C 179 102.06 80.73 27.18 99.48 79.84 25.76 100.77 80.28 26.47 2 0 1000.00 -999 ? >ASP~C 180 98.07 81.10 32.95 96.65 82.06 34.19 97.36 81.58 33.57 2 0 1000.00 -999 ? >LEU~C 181 102.21 84.08 35.40 104.01 84.70 34.38 103.11 84.39 34.89 3 0 1000.00 -999 ? >LYS~D 21 75.02 96.96 35.03 70.71 99.04 39.22 72.87 98.00 37.13 2 0 1000.00 -999 ? >LEU~D 22 72.95 100.95 34.07 70.98 100.07 34.36 71.97 100.51 34.22 3 0 1000.00 -999 ? >ILE~D 23 77.98 100.83 30.42 79.40 100.34 30.32 78.69 100.58 30.37 3 0 1000.00 -999 ? >GLU~D 24 72.40 100.75 29.13 72.44 99.76 27.23 72.42 100.25 28.18 2 0 1000.00 -999 ? >SER~D 25 73.79 106.13 30.51 74.16 105.92 32.91 73.98 106.03 31.71 2 0 1000.00 -999 ? >LEU~D 26 78.38 105.14 31.60 80.45 105.32 32.22 79.41 105.23 31.91 3 0 1000.00 -999 ? >GLN~D 27 77.92 104.21 24.86 79.86 103.36 25.16 78.89 103.79 25.01 2 0 1000.00 -999 ? >GLU~D 28 74.09 107.64 25.20 72.95 108.78 26.56 73.52 108.21 25.88 2 0 1000.00 -999 ? >ASN~D 29 78.09 110.00 29.70 78.10 111.27 31.40 78.10 110.63 30.55 2 0 1000.00 -999 ? >GLU~D 30 74.59 114.64 27.50 73.14 115.34 26.11 73.86 114.99 26.81 2 0 1000.00 -999 ? >LEU~D 31 78.68 118.61 29.45 80.76 118.88 29.07 79.72 118.74 29.26 3 0 1000.00 -999 ? >LEU~D 32 75.27 118.63 33.95 73.97 117.19 34.89 74.62 117.91 34.42 3 0 1000.00 -999 ? >ASN~D 33 73.50 122.83 30.25 71.49 122.17 30.55 72.50 122.50 30.40 2 0 1000.00 -999 ? >THR~D 34 74.10 125.11 34.12 74.75 127.17 34.24 74.43 126.14 34.18 2 0 1000.00 -999 ? >ASP~D 35 69.28 125.09 33.41 69.15 127.19 33.26 69.21 126.14 33.34 2 0 1000.00 -999 ? >GLU~D 36 70.17 120.08 31.93 71.09 118.91 30.42 70.63 119.50 31.17 2 0 1000.00 -999 ? >LYS~D 37 72.88 121.01 37.17 76.93 122.98 40.16 74.91 121.99 38.66 2 0 1000.00 -999 ? >LYS~D 38 70.81 123.26 39.40 71.91 126.61 42.78 71.36 124.93 41.09 2 0 1000.00 -999 ? >LYS~D 39 67.83 121.04 38.62 64.54 117.24 36.86 66.19 119.14 37.74 2 0 1000.00 -999 ? >ILE~D 40 71.21 117.78 39.96 70.96 116.37 39.59 71.09 117.08 39.78 3 0 1000.00 -999 ? >ILE~D 41 71.68 121.76 43.21 72.90 122.53 43.47 72.29 122.14 43.34 3 0 1000.00 -999 ? >ASP~D 42 66.40 122.53 43.15 67.20 124.37 42.63 66.80 123.45 42.89 2 0 1000.00 -999 ? >GLN~D 43 65.03 116.86 42.13 65.29 115.28 40.76 65.16 116.07 41.44 2 0 1000.00 -999 ? >ILE~D 44 70.25 117.20 46.43 71.55 116.59 46.35 70.90 116.90 46.39 3 0 1000.00 -999 ? >LYS~D 45 67.66 120.11 48.69 68.56 123.77 52.67 68.11 121.94 50.68 2 0 1000.00 -999 ? >THR~D 46 63.97 119.31 48.42 62.57 119.69 46.83 63.27 119.50 47.63 2 0 1000.00 -999 ? >MET?D 47 64.57 115.73 49.62 65.47 112.75 46.61 65.02 114.24 48.11 2 0 1000.00 -999 ? >HIS~D 48 68.78 118.27 53.40 69.46 119.03 55.23 69.12 118.65 54.32 3 0 1000.00 -999 ? >ASP~D 49 63.71 120.38 53.25 65.22 121.81 52.77 64.46 121.10 53.01 2 0 1000.00 -999 ? >PHE~D 50 60.39 114.46 52.30 58.56 112.37 52.55 59.48 113.41 52.42 3 0 1000.00 -999 ? >PHE~D 51 65.37 112.77 53.56 65.44 111.49 51.06 65.40 112.13 52.31 3 0 1000.00 -999 ? >LYS~D 52 64.48 116.40 58.16 68.04 120.86 59.20 66.26 118.63 58.68 2 0 1000.00 -999 ? >GLN~D 53 59.69 119.09 57.24 58.50 119.77 58.89 59.10 119.43 58.06 2 0 1000.00 -999 ? >MET?D 54 60.14 113.27 58.38 58.06 112.07 56.04 59.10 112.67 57.21 2 0 1000.00 -999 ? >HIS~D 55 64.47 113.17 61.49 66.17 114.39 61.39 65.32 113.78 61.44 3 0 1000.00 -999 ? >THR~D 56 61.10 116.60 63.15 62.22 118.37 62.63 61.66 117.48 62.89 2 0 1000.00 -999 ? >ASN~D 57 56.84 117.90 62.28 54.74 117.98 62.11 55.79 117.94 62.19 2 0 1000.00 -999 ? >LYS~D 58 54.53 114.06 63.33 55.56 109.12 65.03 55.05 111.59 64.18 2 0 1000.00 -999 ? >GLY~D 59 52.23 115.65 60.81 53.03 115.31 60.70 52.63 115.48 60.76 1 0 1000.00 -999 ? >ALA~D 60 54.84 115.31 58.09 56.25 115.96 58.14 55.54 115.63 58.11 2 0 1000.00 -999 ? >LEU~D 61 56.59 111.14 59.82 57.23 109.07 60.05 56.91 110.11 59.94 3 0 1000.00 -999 ? >ASP~D 62 51.24 110.96 61.05 49.34 109.98 61.14 50.29 110.47 61.10 2 0 1000.00 -999 ? >LYS~D 63 50.35 111.95 56.95 49.81 114.04 52.21 50.08 113.00 54.58 2 0 1000.00 -999 ? >VAL~D 64 53.07 110.68 54.60 55.23 111.00 54.24 54.15 110.84 54.42 3 0 1000.00 -999 ? >LEU~D 65 53.02 106.33 56.77 54.71 105.25 57.50 53.86 105.79 57.14 3 0 1000.00 -999 ? >ARG~D 66 47.24 108.86 58.10 45.33 107.42 60.00 46.29 108.14 59.05 2 0 1000.00 -999 ? >ASN~D 67 49.62 110.33 51.65 48.01 111.42 52.49 48.81 110.88 52.07 2 0 1000.00 -999 ? >TYR~D 68 54.29 108.71 50.45 55.05 111.33 49.84 54.67 110.02 50.14 3 0 1000.00 -999 ? >MET?D 69 52.15 103.38 51.81 55.10 103.05 53.05 53.63 103.22 52.43 2 0 1000.00 -999 ? >LYS~D 70 49.76 100.92 50.20 50.15 98.68 45.67 49.96 99.80 47.94 2 0 1000.00 -999 ? >ASP~D 71 48.96 98.03 53.69 47.88 96.98 55.21 48.42 97.51 54.45 2 0 1000.00 -999 ? >TYR~D 72 47.97 104.08 57.69 48.59 105.39 60.07 48.28 104.74 58.88 3 0 1000.00 -999 ? >ARG~D 73 44.83 97.76 59.29 46.46 95.28 58.54 45.64 96.52 58.92 2 0 1000.00 -999 ? >ALA~D 74 50.16 97.09 58.56 50.11 96.14 57.36 50.14 96.61 57.96 2 0 1000.00 -999 ? >VAL~D 75 53.16 99.39 58.27 53.90 100.71 56.69 53.53 100.05 57.48 3 0 1000.00 -999 ? >ILE~D 76 51.48 101.80 62.27 50.30 102.66 61.97 50.89 102.23 62.12 3 0 1000.00 -999 ? >LYS~D 77 52.28 97.39 63.16 48.65 99.66 64.73 50.46 98.52 63.95 2 0 1000.00 -999 ? >SER~D 78 54.96 95.56 61.19 53.50 94.53 59.54 54.23 95.05 60.36 2 0 1000.00 -999 ? >ILE~D 79 57.75 99.04 59.66 58.47 99.06 58.42 58.11 99.05 59.04 3 0 1000.00 -999 ? >GLY~D 80 56.42 101.40 63.11 56.82 101.51 62.42 56.62 101.45 62.77 1 0 1000.00 -999 ? >VAL~D 81 57.28 105.10 62.90 55.71 106.17 63.93 56.50 105.64 63.42 3 0 1000.00 -999 ? >ASP~D 82 60.24 103.59 66.40 58.97 101.89 66.16 59.60 102.74 66.28 2 0 1000.00 -999 ? >LYS~D 83 62.23 102.66 62.42 62.81 97.90 62.93 62.52 100.28 62.67 2 0 1000.00 -999 ? >PHE~D 84 59.13 104.46 58.34 58.00 102.61 56.55 58.57 103.54 57.44 3 0 1000.00 -999 ? >LYS~D 85 62.36 108.07 61.71 58.66 110.12 65.46 60.51 109.10 63.58 2 0 1000.00 -999 ? >LYS~D 86 65.74 106.33 61.99 69.24 101.32 63.88 67.49 103.83 62.94 2 0 1000.00 -999 ? >VAL~D 87 66.56 106.06 58.27 65.23 104.65 57.29 65.89 105.36 57.78 3 0 1000.00 -999 ? >TYR~D 88 62.97 109.58 56.95 61.26 108.63 54.94 62.11 109.11 55.94 3 0 1000.00 -999 ? >ARG~D 89 67.01 110.58 64.12 64.60 109.41 65.61 65.81 110.00 64.86 2 0 1000.00 -999 ? >LEU~D 90 70.72 107.59 58.48 72.51 106.39 58.74 71.61 106.99 58.61 3 0 1000.00 -999 ? >LEU~D 91 67.59 109.91 54.68 67.03 107.93 54.00 67.31 108.92 54.34 3 0 1000.00 -999 ? >GLU~D 92 68.49 115.98 57.47 68.36 116.69 59.47 68.43 116.34 58.47 2 0 1000.00 -999 ? >SER~D 93 72.69 113.49 57.13 72.64 112.73 59.44 72.66 113.11 58.29 2 0 1000.00 -999 ? >GLU~D 94 73.62 109.42 54.27 75.60 109.52 54.96 74.61 109.47 54.62 2 0 1000.00 -999 ? >THR~D 95 71.86 114.52 51.76 69.73 114.47 52.19 70.79 114.49 51.98 2 0 1000.00 -999 ? >MET?D 96 73.83 117.10 53.83 73.14 119.92 55.88 73.48 118.51 54.85 2 0 1000.00 -999 ? >GLU~D 97 79.14 113.85 53.49 80.19 114.98 54.97 79.67 114.42 54.23 2 0 1000.00 -999 ? >LEU~D 98 75.28 114.56 48.76 74.88 114.10 46.68 75.08 114.33 47.72 3 0 1000.00 -999 ? >LEU~D 99 74.22 119.49 50.28 72.24 119.77 49.43 73.23 119.63 49.86 3 0 1000.00 -999 ? >HIS~D 100 78.37 120.47 53.34 77.36 121.73 54.68 77.86 121.10 54.01 3 0 1000.00 -999 ? >ALA~D 101 80.56 117.81 48.49 80.23 116.34 48.18 80.39 117.08 48.34 2 0 1000.00 -999 ? >ILE~D 102 77.19 119.73 45.59 75.97 119.50 44.83 76.58 119.61 45.21 3 0 1000.00 -999 ? >ALA~D 103 79.73 123.05 47.28 79.05 123.67 48.48 79.39 123.36 47.88 2 0 1000.00 -999 ? >GLU~D 104 85.02 120.43 49.32 86.06 122.00 50.28 85.54 121.21 49.80 2 0 1000.00 -999 ? >ASN~D 105 84.17 119.23 44.59 84.97 118.57 46.45 84.57 118.90 45.52 2 0 1000.00 -999 ? >PRO~D 106 82.86 124.56 42.67 82.35 122.41 42.42 82.61 123.49 42.55 3 0 1000.00 -999 ? >ASN~D 107 84.42 119.57 38.97 85.04 120.76 37.31 84.73 120.17 38.14 2 0 1000.00 -999 ? >PHE~D 108 80.56 115.77 43.34 80.26 113.12 44.21 80.41 114.44 43.78 3 0 1000.00 -999 ? >LEU~D 109 76.83 117.04 39.90 75.89 116.51 41.74 76.36 116.77 40.82 3 0 1000.00 -999 ? >PHE~D 110 82.09 116.87 34.79 83.79 117.98 32.82 82.94 117.42 33.81 3 0 1000.00 -999 ? >SER~D 111 77.95 114.60 33.49 78.46 112.29 33.90 78.21 113.44 33.69 2 0 1000.00 -999 ? >LYS~D 112 74.37 113.34 33.11 69.83 113.34 29.46 72.10 113.34 31.28 2 0 1000.00 -999 ? >PHE~D 113 77.12 108.09 35.10 77.66 105.70 36.48 77.39 106.90 35.79 3 0 1000.00 -999 ? >ASP~D 114 76.66 112.84 38.36 78.61 112.67 37.60 77.64 112.75 37.98 2 0 1000.00 -999 ? >ARG~D 115 70.14 113.28 35.24 69.43 114.55 32.53 69.79 113.91 33.88 2 0 1000.00 -999 ? >SER~D 116 72.58 108.25 39.56 74.92 107.68 39.12 73.75 107.96 39.34 2 0 1000.00 -999 ? >ILE~D 117 74.33 110.88 43.27 75.56 111.51 43.75 74.95 111.20 43.51 3 0 1000.00 -999 ? >LEU~D 118 68.99 111.16 42.24 69.08 113.30 41.98 69.03 112.23 42.11 3 0 1000.00 -999 ? >GLY~D 119 68.95 106.76 43.29 69.30 107.16 43.88 69.12 106.96 43.58 1 0 1000.00 -999 ? >ILE~D 120 71.47 107.00 47.44 72.75 106.81 48.04 72.11 106.90 47.74 3 0 1000.00 -999 ? >PHE~D 121 69.11 110.50 48.62 71.83 110.90 49.24 70.47 110.70 48.93 3 0 1000.00 -999 ? >LEU~D 122 64.62 107.82 44.31 65.20 109.51 43.07 64.91 108.66 43.69 3 0 1000.00 -999 ? >PRO~D 123 65.19 103.99 46.72 63.60 105.44 47.20 64.40 104.71 46.96 3 0 1000.00 -999 ? >PHE~D 124 63.96 105.67 52.18 64.93 103.18 53.02 64.44 104.42 52.60 3 0 1000.00 -999 ? >PHE~D 125 61.71 112.34 47.96 60.66 114.81 47.14 61.18 113.57 47.55 3 0 1000.00 -999 ? >SER~D 126 59.12 109.11 45.83 58.77 107.64 43.92 58.94 108.38 44.88 2 0 1000.00 -999 ? >LYS~D 127 55.43 108.32 46.45 50.94 111.90 46.93 53.19 110.11 46.69 2 0 1000.00 -999 ? >PRO~D 128 55.21 107.87 42.14 55.34 106.51 43.88 55.28 107.19 43.01 3 0 1000.00 -999 ? >ILE~D 129 59.70 104.47 44.81 60.44 103.72 43.83 60.07 104.10 44.32 3 0 1000.00 -999 ? >MET?D 130 57.13 103.54 48.21 58.63 106.89 50.56 57.88 105.21 49.39 2 0 1000.00 -999 ? >PHE~D 131 51.14 103.19 46.41 48.50 102.28 46.24 49.82 102.73 46.32 3 0 1000.00 -999 ? >LYS~D 132 54.51 99.99 45.03 56.62 97.88 39.47 55.56 98.93 42.25 2 0 1000.00 -999 ? >MET?D 133 56.86 98.54 47.65 60.35 100.31 49.24 58.60 99.42 48.44 2 0 1000.00 -999 ? >SER~D 134 55.65 95.94 50.11 57.08 93.98 49.96 56.37 94.96 50.03 2 0 1000.00 -999 ? >ILE~D 135 55.11 95.05 54.88 54.58 96.16 55.65 54.84 95.61 55.27 3 0 1000.00 -999 ? >ARG~D 136 58.13 90.60 55.42 58.79 91.85 58.14 58.46 91.22 56.78 2 0 1000.00 -999 ? >GLU~D 137 60.00 94.61 48.64 58.81 95.23 47.01 59.41 94.92 47.82 2 0 1000.00 -999 ? >MET?D 138 60.47 98.29 53.15 60.23 101.56 53.04 60.35 99.92 53.10 2 0 1000.00 -999 ? >ASP~D 139 60.97 95.39 56.97 61.23 95.40 59.08 61.10 95.40 58.03 2 0 1000.00 -999 ? >SER~D 140 64.82 95.11 54.81 64.18 93.99 52.72 64.50 94.55 53.77 2 0 1000.00 -999 ? >GLN~D 141 65.21 99.99 50.92 63.95 100.83 49.40 64.58 100.41 50.16 2 0 1000.00 -999 ? >ILE~D 142 64.21 100.32 56.98 63.25 101.12 57.74 63.73 100.72 57.36 3 0 1000.00 -999 ? >GLU~D 143 67.97 95.50 59.08 67.31 96.34 60.92 67.64 95.92 60.00 2 0 1000.00 -999 ? >LEU~D 144 69.76 97.29 53.42 70.99 96.47 51.88 70.37 96.88 52.65 3 0 1000.00 -999 ? >TYR~D 145 69.04 102.75 52.98 68.88 103.44 50.27 68.96 103.09 51.62 3 0 1000.00 -999 ? >GLY~D 146 70.78 101.57 58.42 71.22 101.14 57.88 71.00 101.35 58.15 1 0 1000.00 -999 ? >THR~D 147 73.76 99.23 58.23 72.89 97.23 58.11 73.33 98.23 58.17 2 0 1000.00 -999 ? >LYS~D 148 75.62 100.36 55.10 75.03 96.93 49.79 75.32 98.65 52.45 2 0 1000.00 -999 ? >LEU~D 149 73.96 104.93 55.21 73.07 105.66 53.36 73.51 105.29 54.28 3 0 1000.00 -999 ? >PRO~D 150 75.61 102.90 59.38 76.27 104.61 58.14 75.94 103.75 58.76 3 0 1000.00 -999 ? >LEU~D 151 80.14 101.68 58.81 80.55 101.62 60.96 80.34 101.65 59.89 3 0 1000.00 -999 ? >LEU~D 152 79.46 103.28 53.35 79.42 102.86 51.21 79.44 103.07 52.28 3 0 1000.00 -999 ? >LYS~D 153 81.10 107.34 54.47 81.50 111.03 57.73 81.30 109.18 56.10 2 0 1000.00 -999 ? >LEU~D 154 78.51 107.95 50.46 77.76 106.20 49.45 78.14 107.07 49.95 3 0 1000.00 -999 ? >PHE~D 155 77.85 111.62 49.00 75.90 110.02 47.79 76.87 110.82 48.39 3 0 1000.00 -999 ? >VAL~D 156 83.25 112.51 51.93 83.48 111.96 54.05 83.36 112.24 52.99 3 0 1000.00 -999 ? >MET?D 157 85.91 113.62 49.44 83.83 112.89 47.20 84.87 113.26 48.32 2 0 1000.00 -999 ? >THR~D 158 89.68 113.34 49.82 90.06 111.27 49.29 89.87 112.31 49.56 2 0 1000.00 -999 ? >ASP~D 159 93.60 116.17 49.11 93.40 117.54 50.70 93.50 116.86 49.90 2 0 1000.00 -999 ? >GLU~D 160 93.72 110.92 44.83 94.62 109.03 45.29 94.17 109.98 45.06 2 0 1000.00 -999 ? >GLU~D 161 88.43 111.10 46.00 86.87 110.33 47.24 87.65 110.71 46.62 2 0 1000.00 -999 ? >MET?D 162 89.02 116.89 45.03 88.42 118.68 48.86 88.72 117.78 46.94 2 0 1000.00 -999 ? >ASN~D 163 93.54 116.85 43.20 94.68 117.83 44.71 94.11 117.34 43.96 2 0 1000.00 -999 ? >PHE~D 164 89.59 113.07 39.40 88.35 112.11 37.10 88.97 112.59 38.25 3 0 1000.00 -999 ? >TYR~D 165 85.53 115.67 41.05 83.96 113.36 40.99 84.74 114.51 41.02 3 0 1000.00 -999 ? >ALA~D 166 89.37 120.15 40.03 90.43 120.55 41.05 89.90 120.35 40.54 2 0 1000.00 -999 ? >ASN~D 167 92.42 118.08 36.92 94.23 119.00 37.57 93.33 118.54 37.24 2 0 1000.00 -999 ? >LEU~D 168 86.93 117.13 35.57 86.34 115.13 36.05 86.64 116.13 35.81 3 0 1000.00 -999 ? >LYS~D 169 88.15 118.99 31.52 90.88 123.69 32.58 89.51 121.34 32.05 2 0 1000.00 -999 ? >THR~D 170 86.11 116.74 29.22 87.64 116.49 27.68 86.88 116.61 28.45 2 0 1000.00 -999 ? >ILE~D 171 82.08 114.06 28.53 81.25 114.37 27.68 81.67 114.22 28.11 3 0 1000.00 -999 ? >GLU~D 172 86.40 113.26 25.45 84.80 112.41 24.41 85.60 112.83 24.93 2 0 1000.00 -999 ? >GLN~D 173 89.50 112.56 32.70 90.69 110.80 33.02 90.09 111.68 32.86 2 0 1000.00 -999 ? >TYR~D 174 83.24 112.11 34.31 81.64 111.55 36.51 82.44 111.83 35.41 3 0 1000.00 -999 ? >ASN~D 175 83.15 108.70 29.54 81.30 109.71 29.35 82.23 109.20 29.45 2 0 1000.00 -999 ? >ASP~D 176 88.16 106.82 30.33 87.90 107.22 28.29 88.03 107.02 29.31 2 0 1000.00 -999 ? >TYR~D 177 87.70 108.94 36.71 88.33 109.09 39.44 88.01 109.02 38.07 3 0 1000.00 -999 ? >VAL~D 178 84.07 105.94 35.53 82.04 106.45 34.93 83.05 106.19 35.23 3 0 1000.00 -999 ? >ARG~D 179 84.80 102.82 28.98 87.46 103.46 27.55 86.13 103.14 28.27 2 0 1000.00 -999 ? >ASP~D 180 88.48 102.93 34.94 89.79 102.03 36.31 89.13 102.48 35.63 2 0 1000.00 -999 ? >LEU~D 181 84.10 100.41 37.47 82.36 99.76 36.38 83.23 100.09 36.93 3 0 1000.00 -999 ? >MET?E 6 116.43 98.17 60.95 113.16 99.20 58.43 114.79 98.69 59.69 2 0 1000.00 -999 ? >MET?F 6 68.78 88.54 62.74 72.38 87.76 60.33 70.58 88.15 61.53 2 0 1000.00 -999 ? >MET?G 6 111.12 84.94 44.49 111.26 83.48 48.56 111.19 84.21 46.52 2 0 1000.00 -999 ? >MET?H 6 74.72 100.85 46.06 74.43 102.74 49.80 74.57 101.80 47.93 2 0 1000.00 -999 ?