REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 29-NOV-06 2O2A COMPND HYPOTHETICAL PROTEIN GBS1413; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS AGALACTIAE; SOURCE 3 ORGANISM_TAXID: 208435; SOURCE 4 STRAIN: 2603V/R; SOURCE 5 GENE: GI:22534369; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET15B AUTHOR R.ZHANG,M.ZHOU,J.ABDULLAH,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET MSE A 1 8 HET MSE A 73 8 HET MSE B 1 8 HET MSE B 73 8 HET MSE C 1 8 HET MSE C 73 8 HET MSE D 1 8 HET MSE D 73 8 >ALA.A 0 32.22 20.03 136.18 33.33 19.53 137.07 32.78 19.78 136.63 2 0 1000.00 -999 ? >MET?A 1 30.96 17.25 133.93 31.64 16.56 129.71 31.30 16.91 131.82 2 0 1000.00 -999 ? >GLU.A 2 28.51 12.48 137.07 26.55 12.05 137.78 27.53 12.26 137.42 2 0 1000.00 -999 ? >VAL^A 3 31.28 10.93 133.66 32.64 11.48 131.99 31.96 11.21 132.82 3 0 1000.00 -999 ? >ILE^A 4 29.86 6.33 134.50 28.88 5.65 135.41 29.37 5.99 134.95 3 0 1000.00 -999 ? >ARG^A 5 36.63 8.53 133.17 36.61 11.61 133.46 36.62 10.07 133.32 2 0 1000.00 -999 ? >GLU.A 6 32.99 1.90 129.71 32.03 0.56 128.43 32.51 1.23 129.07 2 0 1000.00 -999 ? >GLN.A 7 40.07 -1.38 132.07 40.19 -3.53 131.83 40.13 -2.46 131.95 2 0 1000.00 -999 ? >GLU.A 8 42.20 4.42 131.42 41.85 3.88 133.48 42.03 4.15 132.45 2 0 1000.00 -999 ? >PHE^A 9 41.58 -0.50 124.55 42.29 -2.48 122.71 41.94 -1.49 123.63 3 0 1000.00 -999 ? >VAL^A 10 45.94 0.88 125.53 47.81 0.77 126.74 46.88 0.83 126.14 3 0 1000.00 -999 ? >ASN^A 11 45.14 1.77 120.78 43.13 2.35 121.23 44.14 2.06 121.00 2 0 1000.00 -999 ? >GLN^A 12 50.93 1.68 119.37 51.10 2.58 117.48 51.02 2.13 118.42 2 0 1000.00 -999 ? >TYR^A 13 53.40 2.82 125.75 55.21 4.38 127.24 54.31 3.60 126.49 3 0 1000.00 -999 ? >HIS^A 14 55.14 1.58 119.43 54.18 0.22 118.16 54.66 0.90 118.80 3 0 1000.00 -999 ? >TYR^A 15 60.96 3.05 125.11 63.47 3.99 125.94 62.21 3.52 125.52 3 0 1000.00 -999 ? >ASP^A 16 61.49 4.10 119.30 59.98 2.83 118.63 60.73 3.46 118.96 2 0 1000.00 -999 ? >ALA^A 17 65.58 4.73 121.36 66.78 3.82 121.36 66.18 4.27 121.36 2 0 1000.00 -999 ? >ARG.A 18 65.33 11.19 120.70 65.97 14.09 120.12 65.65 12.64 120.41 2 0 1000.00 -999 ? >ASN~A 19 67.81 5.98 115.08 69.45 5.47 113.76 68.63 5.73 114.42 2 0 1000.00 -999 ? >LEU~A 20 71.06 10.92 115.58 70.88 11.30 117.79 70.97 11.11 116.69 3 0 1000.00 -999 ? >GLU~A 21 71.50 7.42 109.65 72.75 8.94 108.90 72.12 8.18 109.27 2 0 1000.00 -999 ? >TRP~A 22 63.60 8.57 112.72 61.53 6.81 109.86 62.56 7.69 111.29 3 0 1000.00 -999 ? >GLU~A 23 65.47 11.55 114.68 65.79 12.22 116.65 65.63 11.88 115.66 2 0 1000.00 -999 ? >GLU~A 24 70.78 13.26 108.57 70.49 15.32 108.31 70.64 14.29 108.44 2 0 1000.00 -999 ? >GLU~A 25 68.06 9.40 106.27 68.97 10.10 104.47 68.51 9.75 105.37 2 0 1000.00 -999 ? >ASN~A 26 62.23 10.72 108.62 62.74 9.14 107.25 62.48 9.93 107.94 2 0 1000.00 -999 ? >GLY~A 27 63.10 15.03 110.57 63.33 14.31 110.85 63.22 14.67 110.71 1 0 1000.00 -999 ? >THR.A 28 63.57 15.51 114.29 64.98 16.66 115.47 64.27 16.08 114.88 2 0 1000.00 -999 ? >PRO.A 29 61.64 12.64 117.14 61.07 14.32 115.76 61.35 13.48 116.45 3 0 1000.00 -999 ? >LYS.A 30 58.24 16.80 117.92 58.94 20.84 113.11 58.59 18.82 115.51 2 0 1000.00 -999 ? >THR.A 31 56.39 16.16 121.18 56.79 16.17 123.30 56.59 16.17 122.24 2 0 1000.00 -999 ? >ASN^A 32 52.48 16.42 119.00 50.64 17.27 118.36 51.56 16.84 118.68 2 0 1000.00 -999 ? >PHE^A 33 50.23 15.20 124.46 52.38 14.59 126.08 51.31 14.89 125.27 3 0 1000.00 -999 ? >GLU^A 34 46.53 16.26 117.87 45.92 18.18 118.57 46.23 17.22 118.22 2 0 1000.00 -999 ? >VAL^A 35 42.69 14.30 121.88 42.12 14.52 124.02 42.40 14.41 122.95 3 0 1000.00 -999 ? >THR^A 36 39.89 13.38 119.47 41.06 12.71 117.75 40.48 13.04 118.61 2 0 1000.00 -999 ? >PHE^A 37 36.06 13.32 121.68 37.19 14.65 123.86 36.63 13.98 122.77 3 0 1000.00 -999 ? >GLN^A 38 36.46 7.02 118.07 37.02 4.99 118.29 36.74 6.00 118.18 2 0 1000.00 -999 ? >LEU^A 39 29.77 10.25 118.71 28.20 10.49 120.28 28.98 10.37 119.50 3 0 1000.00 -999 ? >ALA^A 40 28.96 5.97 120.38 29.35 5.32 121.69 29.16 5.65 121.03 2 0 1000.00 -999 ? >ASN^A 41 24.35 5.93 121.27 24.37 4.99 123.17 24.36 5.46 122.22 2 0 1000.00 -999 ? >ARG^A 42 22.92 13.16 121.47 23.70 12.16 118.61 23.31 12.66 120.04 2 0 1000.00 -999 ? >ASP^A 43 20.91 7.01 126.26 19.31 5.94 127.07 20.11 6.48 126.67 2 0 1000.00 -999 ? >GLU.A 44 17.38 11.43 122.65 18.59 10.14 121.46 17.98 10.78 122.05 2 0 1000.00 -999 ? >ALA.A 45 15.63 8.79 127.71 15.06 7.37 127.64 15.35 8.08 127.68 2 0 1000.00 -999 ? >ALA.A 46 18.59 8.59 130.16 19.62 7.46 130.19 19.11 8.03 130.17 2 0 1000.00 -999 ? >LYS.A 47 20.18 11.90 129.04 18.36 17.75 130.89 19.27 14.82 129.96 2 0 1000.00 -999 ? >VAL^A 48 23.56 10.17 128.66 24.27 8.59 130.04 23.92 9.38 129.35 3 0 1000.00 -999 ? >THR^A 49 26.06 10.59 125.85 26.38 12.39 124.63 26.22 11.49 125.24 2 0 1000.00 -999 ? >SER^A 50 28.49 7.74 125.28 27.06 5.97 126.18 27.77 6.86 125.73 2 0 1000.00 -999 ? >ILE^A 51 31.80 10.31 123.42 32.34 11.53 123.23 32.07 10.92 123.32 3 0 1000.00 -999 ? >VAL^A 52 35.15 7.22 123.10 35.77 5.19 122.49 35.46 6.20 122.79 3 0 1000.00 -999 ? >ALA^A 53 37.94 9.69 123.92 38.07 10.41 125.24 38.00 10.05 124.58 2 0 1000.00 -999 ? >VAL^A 54 41.19 9.00 122.06 40.96 8.06 120.09 41.08 8.53 121.08 3 0 1000.00 -999 ? >LEU^A 55 45.13 10.31 124.40 46.61 11.69 125.21 45.87 11.00 124.81 3 0 1000.00 -999 ? >GLN^A 56 47.96 9.96 117.79 48.92 11.72 117.05 48.44 10.84 117.42 2 0 1000.00 -999 ? >PHE^A 57 51.04 9.41 123.43 51.18 6.75 124.19 51.11 8.08 123.81 3 0 1000.00 -999 ? >VAL^A 58 54.46 11.49 120.53 55.14 11.53 118.48 54.80 11.51 119.51 3 0 1000.00 -999 ? >ILE^A 59 56.36 11.96 124.83 55.68 12.07 125.97 56.02 12.02 125.40 3 0 1000.00 -999 ? >VAL^A 60 60.40 13.22 122.53 60.90 13.87 120.51 60.65 13.54 121.51 3 0 1000.00 -999 ? >ARG.A 61 61.77 14.30 127.75 58.97 15.68 127.76 60.37 14.99 127.75 2 0 1000.00 -999 ? >ASP.A 62 67.85 13.19 126.17 67.98 15.16 126.80 67.92 14.17 126.49 2 0 1000.00 -999 ? >GLU.A 63 68.79 9.07 126.70 70.70 8.80 125.87 69.75 8.94 126.29 2 0 1000.00 -999 ? >PHE^A 64 62.89 7.93 125.66 61.78 9.37 127.80 62.33 8.65 126.73 3 0 1000.00 -999 ? >VAL^A 65 60.67 8.80 121.68 60.43 9.59 119.64 60.55 9.19 120.66 3 0 1000.00 -999 ? >ILE^A 66 57.18 7.51 124.60 57.17 6.98 125.81 57.17 7.25 125.21 3 0 1000.00 -999 ? >SER^A 67 54.35 7.22 120.90 55.31 5.98 119.04 54.83 6.60 119.97 2 0 1000.00 -999 ? >GLY^A 68 50.97 5.62 120.87 50.84 6.41 120.84 50.91 6.01 120.85 1 0 1000.00 -999 ? >VAL^A 69 47.28 5.82 121.41 46.05 6.02 119.57 46.66 5.92 120.49 3 0 1000.00 -999 ? >ILE^A 70 45.58 5.89 125.88 46.39 4.93 126.48 45.99 5.41 126.18 3 0 1000.00 -999 ? >SER^A 71 41.33 5.34 124.52 40.82 3.47 122.98 41.08 4.40 123.75 2 0 1000.00 -999 ? >GLN^A 72 37.96 5.37 129.40 38.71 6.31 131.18 38.33 5.84 130.29 2 0 1000.00 -999 ? >MET?A 73 34.62 4.88 126.56 31.63 4.68 124.98 33.12 4.78 125.77 2 0 1000.00 -999 ? >ALA^A 74 32.97 7.64 128.57 33.65 9.03 128.47 33.31 8.33 128.52 2 0 1000.00 -999 ? >HIS^A 75 28.98 5.32 129.54 29.37 3.51 128.56 29.18 4.41 129.05 3 0 1000.00 -999 ? >ILE^A 76 28.84 12.62 129.18 29.61 13.57 128.57 29.22 13.09 128.87 3 0 1000.00 -999 ? >GLN^A 77 26.56 10.30 134.40 25.77 8.57 133.49 26.16 9.44 133.94 2 0 1000.00 -999 ? >GLY.A 78 22.90 14.45 132.28 23.47 14.31 131.70 23.19 14.38 131.99 1 0 1000.00 -999 ? >ARG.A 79 25.91 18.31 128.99 28.13 19.96 127.68 27.02 19.14 128.34 2 0 1000.00 -999 ? >LEU.A 80 21.72 15.13 124.75 20.20 13.56 125.08 20.96 14.35 124.91 3 0 1000.00 -999 ? >ILE.A 81 27.37 15.94 123.58 28.40 16.23 124.23 27.89 16.08 123.91 3 0 1000.00 -999 ? >ASN.A 82 25.07 16.74 118.38 23.05 16.24 118.80 24.06 16.49 118.59 2 0 1000.00 -999 ? >GLU~A 83 29.21 18.76 117.03 28.79 19.47 115.10 29.00 19.11 116.06 2 0 1000.00 -999 ? >PRO~A 84 33.82 15.75 118.41 32.41 17.07 119.61 33.11 16.41 119.01 3 0 1000.00 -999 ? >SER~A 85 33.17 20.90 118.93 31.46 21.35 117.21 32.31 21.12 118.07 2 0 1000.00 -999 ? >GLU~A 86 28.31 20.77 120.64 26.59 19.56 120.93 27.45 20.17 120.78 2 0 1000.00 -999 ? >PHE~A 87 33.42 17.92 124.52 32.22 15.39 124.60 32.82 16.65 124.56 3 0 1000.00 -999 ? >SER~A 88 34.88 23.29 126.33 34.76 22.76 128.70 34.82 23.02 127.52 2 0 1000.00 -999 ? >GLN~A 89 39.93 25.07 125.61 41.23 26.82 125.86 40.58 25.94 125.73 2 0 1000.00 -999 ? >ASP~A 90 37.22 22.77 131.52 38.11 24.54 132.37 37.67 23.66 131.94 2 0 1000.00 -999 ? >GLU~A 91 33.39 20.05 129.61 31.66 20.75 128.67 32.53 20.40 129.14 2 0 1000.00 -999 ? >VAL~A 92 38.24 17.94 126.79 38.89 18.50 124.73 38.57 18.22 125.76 3 0 1000.00 -999 ? >GLU~A 93 42.38 20.12 129.24 42.88 22.16 129.79 42.63 21.14 129.51 2 0 1000.00 -999 ? >ASN~A 94 37.14 16.78 132.34 35.84 15.39 133.35 36.49 16.09 132.85 2 0 1000.00 -999 ? >LEU~A 95 36.92 13.62 128.10 34.67 13.66 127.96 35.79 13.64 128.03 3 0 1000.00 -999 ? >ALA~A 96 41.49 13.14 128.48 42.21 14.09 127.54 41.85 13.61 128.01 2 0 1000.00 -999 ? >ALA~A 97 42.87 13.14 132.05 42.21 13.79 133.32 42.54 13.46 132.69 2 0 1000.00 -999 ? >PRO~A 98 40.35 9.60 133.00 42.49 10.06 132.49 41.42 9.83 132.74 3 0 1000.00 -999 ? >LEU~A 99 43.86 9.28 127.86 42.03 8.57 126.87 42.95 8.93 127.36 3 0 1000.00 -999 ? >LEU~A 100 47.34 12.56 130.21 47.24 14.18 128.78 47.29 13.37 129.50 3 0 1000.00 -999 ? >GLU~A 101 47.06 8.63 135.68 48.70 9.51 136.70 47.88 9.07 136.19 2 0 1000.00 -999 ? >ILE~A 102 47.16 5.24 130.68 46.97 3.87 131.19 47.06 4.56 130.93 3 0 1000.00 -999 ? >VAL~A 103 50.80 7.52 129.48 50.79 8.67 127.58 50.80 8.09 128.53 3 0 1000.00 -999 ? >LYS~A 104 52.46 8.98 132.59 52.26 13.27 137.39 52.36 11.13 134.99 2 0 1000.00 -999 ? >ARG~A 105 50.42 4.45 137.14 52.97 2.88 138.02 51.69 3.67 137.58 2 0 1000.00 -999 ? >LEU~A 106 52.98 3.41 130.03 51.54 1.78 129.60 52.26 2.59 129.82 3 0 1000.00 -999 ? >THR~A 107 56.41 6.08 130.77 56.50 7.84 129.52 56.46 6.96 130.15 2 0 1000.00 -999 ? >TYR~A 108 57.67 6.57 136.89 59.08 6.45 139.30 58.37 6.51 138.09 3 0 1000.00 -999 ? >GLU~A 109 55.87 1.77 135.86 56.80 1.83 137.73 56.33 1.80 136.79 2 0 1000.00 -999 ? >VAL~A 110 59.38 1.89 131.11 58.56 1.51 129.14 58.97 1.70 130.12 3 0 1000.00 -999 ? >THR~A 111 62.02 4.62 131.39 61.11 6.55 131.31 61.56 5.59 131.35 2 0 1000.00 -999 ? >GLU~A 112 62.68 2.74 137.29 61.26 1.53 138.21 61.97 2.14 137.75 2 0 1000.00 -999 ? >ILE~A 113 62.81 -1.07 133.22 62.06 -2.21 133.39 62.43 -1.64 133.31 3 0 1000.00 -999 ? >ALA~A 114 65.13 1.00 130.13 64.26 1.63 129.02 64.69 1.31 129.57 2 0 1000.00 -999 ? >LEU~A 115 67.03 5.26 131.06 66.59 6.22 129.15 66.81 5.74 130.10 3 0 1000.00 -999 ? >ASP.A 116 69.60 1.53 134.48 70.45 0.86 136.28 70.03 1.20 135.38 2 0 1000.00 -999 ? >ARG.A 117 68.58 8.39 134.12 66.86 9.80 132.02 67.72 9.09 133.07 2 0 1000.00 -999 ? >PRO.A 118 66.07 7.92 139.76 65.23 6.72 138.06 65.65 7.32 138.91 3 0 1000.00 -999 ? >GLY.A 119 61.52 6.91 135.99 61.89 7.53 136.38 61.70 7.22 136.19 1 0 1000.00 -999 ? >VAL.A 120 60.82 10.00 133.95 61.42 10.56 131.92 61.12 10.28 132.94 3 0 1000.00 -999 ? >THR.A 121 57.73 11.79 135.24 57.19 11.95 137.33 57.46 11.87 136.29 2 0 1000.00 -999 ? >LEU.A 122 54.93 12.94 131.42 55.70 11.98 129.61 55.32 12.46 130.51 3 0 1000.00 -999 ? >GLU.A 123 55.69 17.31 135.49 55.01 16.58 137.40 55.35 16.94 136.44 2 0 1000.00 -999 ? >PHE.A 124 50.80 15.89 130.48 51.13 13.08 130.65 50.96 14.48 130.56 3 0 1000.00 -999 ? >ALA.B -1 84.74 -22.08 136.50 85.03 -23.55 136.13 84.89 -22.81 136.32 2 0 1000.00 -999 ? >ALA.B 0 82.29 -19.55 135.07 81.29 -18.87 135.99 81.79 -19.21 135.53 2 0 1000.00 -999 ? >MET?B 1 82.93 -16.81 132.52 82.04 -16.19 128.42 82.49 -16.50 130.47 2 0 1000.00 -999 ? >GLU^B 2 85.41 -11.67 135.03 87.12 -11.29 136.16 86.26 -11.48 135.60 2 0 1000.00 -999 ? >VAL^B 3 82.02 -10.60 132.23 80.60 -11.29 130.72 81.31 -10.94 131.47 3 0 1000.00 -999 ? >ILE^B 4 83.21 -5.93 132.91 84.16 -5.16 133.61 83.68 -5.54 133.26 3 0 1000.00 -999 ? >ARG^B 5 76.44 -8.28 132.16 76.90 -11.32 131.91 76.67 -9.80 132.04 2 0 1000.00 -999 ? >GLU.B 6 79.13 -1.27 128.15 80.24 -0.11 129.46 79.68 -0.69 128.80 2 0 1000.00 -999 ? >GLN.B 7 72.28 0.83 131.19 71.91 2.91 131.18 72.10 1.87 131.18 2 0 1000.00 -999 ? >GLU.B 8 70.61 -4.88 130.21 71.11 -4.49 132.29 70.86 -4.68 131.25 2 0 1000.00 -999 ? >PHE^B 9 70.99 0.69 123.75 70.37 2.88 122.12 70.68 1.78 122.94 3 0 1000.00 -999 ? >VAL^B 10 66.59 -0.84 124.75 64.82 -1.02 126.03 65.70 -0.93 125.39 3 0 1000.00 -999 ? >ASN^B 11 66.90 -1.11 119.88 68.91 -1.76 120.11 67.91 -1.44 119.99 2 0 1000.00 -999 ? >GLN^B 12 62.88 -0.89 118.18 61.81 -1.30 116.37 62.34 -1.09 117.28 2 0 1000.00 -999 ? >TYR^B 13 59.24 -2.84 125.37 57.61 -4.62 126.74 58.43 -3.73 126.06 3 0 1000.00 -999 ? >HIS^B 14 57.47 -1.24 119.15 58.68 0.04 118.01 58.08 -0.60 118.58 3 0 1000.00 -999 ? >TYR^B 15 51.43 -2.86 124.84 49.00 -3.94 125.74 50.22 -3.40 125.29 3 0 1000.00 -999 ? >ASP^B 16 50.58 -3.38 119.09 51.87 -1.90 118.38 51.22 -2.64 118.74 2 0 1000.00 -999 ? >ALA^B 17 46.63 -4.23 121.28 45.42 -3.32 121.41 46.03 -3.78 121.35 2 0 1000.00 -999 ? >ARG.B 18 46.99 -10.40 119.53 46.82 -13.48 119.30 46.90 -11.94 119.41 2 0 1000.00 -999 ? >ASN~B 19 44.54 -5.65 115.17 43.01 -5.05 113.80 43.78 -5.35 114.49 2 0 1000.00 -999 ? >LEU~B 20 41.73 -10.97 115.84 42.55 -12.16 117.49 42.14 -11.57 116.66 3 0 1000.00 -999 ? >GLU~B 21 38.97 -7.03 112.18 38.00 -5.23 111.50 38.49 -6.13 111.84 2 0 1000.00 -999 ? >TRP~B 22 43.77 -5.00 110.26 45.99 -2.28 112.05 44.88 -3.64 111.16 3 0 1000.00 -999 ? >GLU~B 23 47.76 -10.30 113.86 47.63 -10.53 115.97 47.70 -10.42 114.91 2 0 1000.00 -999 ? >GLU~B 24 41.58 -14.04 109.58 40.99 -13.18 107.72 41.28 -13.61 108.65 2 0 1000.00 -999 ? >GLU~B 25 43.10 -12.90 105.31 43.35 -14.40 103.81 43.22 -13.65 104.56 2 0 1000.00 -999 ? >ASN~B 26 48.68 -9.60 108.16 48.15 -8.06 106.77 48.42 -8.83 107.46 2 0 1000.00 -999 ? >GLY~B 27 49.99 -13.98 109.68 49.51 -13.45 110.05 49.75 -13.71 109.86 1 0 1000.00 -999 ? >THR.B 28 49.38 -15.08 113.30 48.48 -16.84 114.24 48.93 -15.96 113.77 2 0 1000.00 -999 ? >PRO.B 29 51.51 -12.35 115.93 51.85 -14.48 115.17 51.68 -13.41 115.55 3 0 1000.00 -999 ? >LYS.B 30 54.28 -16.96 117.77 54.06 -22.27 118.49 54.17 -19.61 118.13 2 0 1000.00 -999 ? >THR.B 31 56.03 -15.93 120.92 55.56 -15.77 123.00 55.80 -15.85 121.96 2 0 1000.00 -999 ? >ASN^B 32 60.00 -16.80 118.76 59.83 -15.32 117.19 59.92 -16.06 117.98 2 0 1000.00 -999 ? >PHE^B 33 62.42 -14.75 123.49 60.21 -14.32 125.20 61.32 -14.54 124.34 3 0 1000.00 -999 ? >GLU^B 34 67.04 -15.37 116.43 68.99 -14.78 115.68 68.02 -15.07 116.05 2 0 1000.00 -999 ? >VAL^B 35 69.74 -13.94 120.53 70.03 -13.84 122.71 69.88 -13.89 121.62 3 0 1000.00 -999 ? >THR^B 36 72.90 -13.29 118.61 72.10 -12.41 116.78 72.50 -12.85 117.70 2 0 1000.00 -999 ? >PHE^B 37 76.19 -13.84 121.47 74.47 -14.91 123.38 75.33 -14.37 122.43 3 0 1000.00 -999 ? >GLN^B 38 78.96 -7.88 116.21 78.78 -5.75 116.54 78.87 -6.82 116.38 2 0 1000.00 -999 ? >LEU^B 39 83.63 -10.08 117.39 84.22 -11.55 118.85 83.92 -10.82 118.12 3 0 1000.00 -999 ? >ALA^B 40 82.86 -5.67 118.73 82.21 -4.99 119.92 82.54 -5.33 119.32 2 0 1000.00 -999 ? >ASN^B 41 87.14 -4.34 119.06 87.24 -3.08 120.71 87.19 -3.71 119.89 2 0 1000.00 -999 ? >ARG^B 42 90.25 -9.94 119.40 90.75 -12.85 118.60 90.50 -11.39 119.00 2 0 1000.00 -999 ? >ASP.B 43 91.95 -5.16 124.99 93.42 -3.83 125.73 92.68 -4.50 125.36 2 0 1000.00 -999 ? >GLU.B 44 95.86 -9.06 121.09 95.70 -9.60 119.04 95.78 -9.33 120.06 2 0 1000.00 -999 ? >ALA.B 45 97.34 -7.59 125.39 98.00 -6.24 125.17 97.67 -6.91 125.28 2 0 1000.00 -999 ? >ALA.B 46 94.72 -7.16 128.16 93.89 -5.88 128.31 94.30 -6.52 128.24 2 0 1000.00 -999 ? >LYS.B 47 92.98 -10.54 127.35 97.39 -13.58 130.51 95.19 -12.06 128.93 2 0 1000.00 -999 ? >VAL^B 48 89.49 -9.11 126.61 88.87 -7.39 127.81 89.18 -8.25 127.21 3 0 1000.00 -999 ? >THR^B 49 86.81 -9.73 123.99 86.85 -11.48 122.79 86.83 -10.61 123.39 2 0 1000.00 -999 ? >SER^B 50 84.04 -7.14 123.72 85.03 -5.12 124.60 84.54 -6.13 124.16 2 0 1000.00 -999 ? >ILE^B 51 80.71 -10.08 123.00 80.38 -11.36 122.13 80.54 -10.72 122.56 3 0 1000.00 -999 ? >VAL^B 52 77.42 -7.11 121.51 76.97 -5.26 120.38 77.19 -6.18 120.94 3 0 1000.00 -999 ? >ALA^B 53 74.52 -9.40 122.54 74.28 -9.99 123.98 74.40 -9.70 123.26 2 0 1000.00 -999 ? >VAL^B 54 71.29 -8.62 120.71 71.31 -7.32 118.96 71.30 -7.97 119.84 3 0 1000.00 -999 ? >LEU^B 55 67.48 -10.12 123.14 65.83 -11.22 124.07 66.65 -10.67 123.60 3 0 1000.00 -999 ? >GLN^B 56 64.18 -9.09 116.96 64.42 -8.93 114.84 64.30 -9.01 115.90 2 0 1000.00 -999 ? >PHE^B 57 61.53 -9.33 122.65 61.16 -6.76 123.59 61.35 -8.04 123.12 3 0 1000.00 -999 ? >VAL^B 58 57.90 -11.22 119.97 57.01 -11.16 117.91 57.46 -11.19 118.94 3 0 1000.00 -999 ? >ILE^B 59 55.66 -11.51 124.19 56.21 -11.32 125.36 55.93 -11.41 124.77 3 0 1000.00 -999 ? >VAL^B 60 51.80 -12.89 121.73 51.20 -13.38 119.65 51.50 -13.14 120.69 3 0 1000.00 -999 ? >ARG^B 61 50.35 -14.41 126.92 53.26 -15.46 127.22 51.81 -14.94 127.07 2 0 1000.00 -999 ? >ASP.B 62 44.06 -13.43 124.61 43.79 -15.51 124.47 43.93 -14.47 124.54 2 0 1000.00 -999 ? >GLU.B 63 44.23 -9.57 126.84 45.34 -10.98 128.04 44.79 -10.27 127.44 2 0 1000.00 -999 ? >PHE^B 64 49.74 -8.15 125.04 50.94 -9.72 126.99 50.34 -8.93 126.01 3 0 1000.00 -999 ? >VAL^B 65 51.56 -8.42 120.83 51.75 -9.09 118.75 51.66 -8.75 119.79 3 0 1000.00 -999 ? >ILE^B 66 55.07 -7.27 123.91 55.23 -6.82 125.30 55.15 -7.05 124.60 3 0 1000.00 -999 ? >SER^B 67 57.90 -6.83 120.24 57.06 -5.60 118.36 57.48 -6.22 119.30 2 0 1000.00 -999 ? >GLY^B 68 61.34 -5.29 120.30 61.49 -6.07 120.24 61.42 -5.68 120.27 1 0 1000.00 -999 ? >VAL^B 69 65.12 -5.41 120.37 66.09 -5.19 118.41 65.60 -5.30 119.39 3 0 1000.00 -999 ? >ILE^B 70 66.93 -5.74 124.74 66.25 -5.72 125.80 66.59 -5.73 125.27 3 0 1000.00 -999 ? >SER^B 71 71.25 -4.99 123.16 71.06 -4.01 120.97 71.16 -4.50 122.06 2 0 1000.00 -999 ? >GLN^B 72 74.52 -5.51 128.15 73.95 -6.64 129.86 74.24 -6.07 129.01 2 0 1000.00 -999 ? >MET?B 73 77.81 -4.61 125.40 80.60 -3.90 123.43 79.20 -4.26 124.42 2 0 1000.00 -999 ? >ALA^B 74 79.72 -7.37 127.28 79.12 -8.79 127.23 79.42 -8.08 127.26 2 0 1000.00 -999 ? >HIS^B 75 83.59 -4.68 128.03 83.01 -2.92 127.05 83.30 -3.80 127.54 3 0 1000.00 -999 ? >ILE^B 76 84.39 -11.98 127.38 83.76 -13.18 126.93 84.07 -12.58 127.16 3 0 1000.00 -999 ? >GLN^B 77 87.04 -9.30 132.53 87.66 -7.85 131.09 87.35 -8.57 131.81 2 0 1000.00 -999 ? >GLY.B 78 90.39 -13.66 130.18 89.84 -13.50 129.64 90.11 -13.58 129.91 1 0 1000.00 -999 ? >ARG.B 79 87.64 -17.44 127.74 85.13 -18.96 126.78 86.38 -18.20 127.26 2 0 1000.00 -999 ? >LEU.B 80 91.69 -14.10 122.92 92.98 -12.36 123.22 92.34 -13.23 123.07 3 0 1000.00 -999 ? >ILE.B 81 85.88 -15.12 121.41 85.44 -15.24 122.19 85.66 -15.18 121.80 3 0 1000.00 -999 ? >ASN.B 82 88.82 -16.45 116.58 90.79 -16.54 117.44 89.80 -16.50 117.01 2 0 1000.00 -999 ? >GLU~B 83 84.56 -18.72 115.31 84.66 -19.82 113.43 84.61 -19.27 114.37 2 0 1000.00 -999 ? >PRO~B 84 80.38 -14.53 116.88 81.53 -16.19 117.88 80.96 -15.36 117.38 3 0 1000.00 -999 ? >SER~B 85 80.31 -20.03 117.87 81.62 -20.61 115.93 80.96 -20.32 116.90 2 0 1000.00 -999 ? >GLU~B 86 85.53 -20.02 119.56 87.04 -18.56 119.80 86.28 -19.29 119.68 2 0 1000.00 -999 ? >PHE~B 87 80.29 -17.42 123.29 81.48 -14.92 123.53 80.88 -16.17 123.41 3 0 1000.00 -999 ? >SER~B 88 79.19 -22.86 124.96 79.48 -22.75 127.35 79.34 -22.81 126.16 2 0 1000.00 -999 ? >GLN~B 89 74.40 -25.20 124.56 73.32 -27.03 124.84 73.86 -26.11 124.70 2 0 1000.00 -999 ? >ASP~B 90 76.83 -22.79 130.39 75.92 -24.64 130.91 76.38 -23.72 130.65 2 0 1000.00 -999 ? >GLU~B 91 80.53 -19.72 128.22 82.38 -20.15 127.29 81.46 -19.93 127.76 2 0 1000.00 -999 ? >VAL~B 92 75.27 -18.09 125.68 74.55 -18.56 123.65 74.91 -18.32 124.67 3 0 1000.00 -999 ? >GLU~B 93 71.45 -19.56 130.48 71.19 -21.09 131.91 71.32 -20.32 131.19 2 0 1000.00 -999 ? >ASN~B 94 76.48 -16.66 130.94 77.59 -15.34 132.23 77.04 -16.00 131.59 2 0 1000.00 -999 ? >LEU~B 95 76.14 -13.84 126.76 78.33 -13.57 126.68 77.23 -13.70 126.72 3 0 1000.00 -999 ? >ALA~B 96 71.62 -13.61 127.12 70.92 -14.72 126.34 71.27 -14.17 126.73 2 0 1000.00 -999 ? >ALA~B 97 70.20 -13.61 130.68 70.89 -14.25 131.93 70.54 -13.93 131.31 2 0 1000.00 -999 ? >PRO~B 98 72.69 -10.16 131.61 70.52 -10.53 131.17 71.60 -10.34 131.39 3 0 1000.00 -999 ? >LEU~B 99 69.04 -9.63 126.67 70.69 -8.70 125.57 69.86 -9.16 126.12 3 0 1000.00 -999 ? >LEU~B 100 65.92 -13.08 129.03 66.06 -14.66 127.53 65.99 -13.87 128.28 3 0 1000.00 -999 ? >GLU~B 101 66.17 -9.43 134.79 64.52 -10.37 135.83 65.34 -9.90 135.31 2 0 1000.00 -999 ? >ILE~B 102 65.86 -5.88 129.97 65.79 -4.40 130.29 65.83 -5.14 130.13 3 0 1000.00 -999 ? >VAL~B 103 62.13 -7.91 128.67 62.05 -8.90 126.72 62.09 -8.40 127.70 3 0 1000.00 -999 ? >LYS~B 104 60.63 -9.68 131.69 60.69 -12.57 136.84 60.66 -11.12 134.26 2 0 1000.00 -999 ? >ARG~B 105 64.06 -6.00 135.62 65.24 -3.17 136.15 64.65 -4.58 135.89 2 0 1000.00 -999 ? >LEU~B 106 60.02 -4.08 129.63 61.36 -2.39 129.16 60.69 -3.24 129.39 3 0 1000.00 -999 ? >THR~B 107 56.52 -6.76 130.22 56.46 -8.40 128.81 56.49 -7.58 129.51 2 0 1000.00 -999 ? >TYR~B 108 55.60 -7.41 136.35 54.35 -6.99 138.82 54.97 -7.20 137.59 3 0 1000.00 -999 ? >GLU~B 109 57.17 -2.61 135.72 56.35 -2.07 137.59 56.76 -2.34 136.65 2 0 1000.00 -999 ? >VAL~B 110 53.48 -2.57 131.03 54.37 -2.07 129.03 53.93 -2.32 130.03 3 0 1000.00 -999 ? >THR~B 111 50.89 -5.43 131.14 51.91 -7.32 130.78 51.40 -6.38 130.96 2 0 1000.00 -999 ? >GLU~B 112 50.59 -3.91 137.23 49.47 -5.34 138.32 50.03 -4.63 137.78 2 0 1000.00 -999 ? >ILE~B 113 50.26 0.07 133.38 51.01 1.23 133.55 50.64 0.65 133.46 3 0 1000.00 -999 ? >ALA~B 114 47.74 -1.77 130.27 48.52 -2.33 129.05 48.13 -2.05 129.66 2 0 1000.00 -999 ? >LEU~B 115 45.85 -5.96 131.01 46.36 -6.66 129.03 46.11 -6.31 130.02 3 0 1000.00 -999 ? >ASP~B 116 43.97 -2.51 134.81 42.85 -2.19 136.55 43.41 -2.35 135.68 2 0 1000.00 -999 ? >ARG.B 117 45.29 -9.47 132.99 47.18 -11.39 131.51 46.24 -10.43 132.25 2 0 1000.00 -999 ? >PRO.B 118 46.71 -10.18 138.73 47.45 -8.66 137.23 47.08 -9.42 137.98 3 0 1000.00 -999 ? >GLY.B 119 51.25 -8.20 135.38 50.96 -8.91 135.67 51.10 -8.56 135.53 1 0 1000.00 -999 ? >VAL.B 120 52.31 -10.95 133.01 51.97 -11.41 130.90 52.14 -11.18 131.96 3 0 1000.00 -999 ? >THR.B 121 55.38 -12.76 134.35 55.45 -13.93 136.24 55.41 -13.35 135.30 2 0 1000.00 -999 ? >LEU.B 122 58.16 -13.60 130.45 57.30 -12.42 128.79 57.73 -13.01 129.62 3 0 1000.00 -999 ? >GLU.B 123 58.22 -17.98 134.53 59.70 -17.48 135.99 58.96 -17.73 135.26 2 0 1000.00 -999 ? >PHE.B 124 62.64 -16.18 129.18 62.13 -13.44 129.50 62.38 -14.81 129.34 3 0 1000.00 -999 ? >ALA.C -1 105.73 -17.53 93.95 105.54 -16.16 93.27 105.64 -16.85 93.61 2 0 1000.00 -999 ? >ALA.C 0 102.31 -17.74 95.64 101.02 -17.29 94.97 101.66 -17.51 95.30 2 0 1000.00 -999 ? >MET?C 1 101.24 -20.42 98.09 100.43 -20.57 102.33 100.84 -20.49 100.21 2 0 1000.00 -999 ? >GLU^C 2 98.57 -24.96 94.79 99.03 -26.86 93.97 98.80 -25.91 94.38 2 0 1000.00 -999 ? >VAL^C 3 95.69 -23.50 98.09 95.37 -22.04 99.71 95.53 -22.77 98.90 3 0 1000.00 -999 ? >ILE^C 4 92.65 -27.24 97.24 92.61 -28.44 96.37 92.63 -27.84 96.81 3 0 1000.00 -999 ? >ARG^C 5 90.97 -20.49 98.23 93.60 -18.84 98.43 92.29 -19.66 98.33 2 0 1000.00 -999 ? >GLU.C 6 87.11 -26.94 101.60 86.59 -28.69 102.54 86.85 -27.82 102.07 2 0 1000.00 -999 ? >GLN.C 7 80.45 -22.59 99.66 78.46 -23.45 99.68 79.45 -23.02 99.67 2 0 1000.00 -999 ? >GLU.C 8 84.38 -18.06 100.46 84.11 -18.40 98.39 84.25 -18.23 99.42 2 0 1000.00 -999 ? >PHE^C 9 80.38 -21.18 107.07 78.42 -21.55 109.02 79.40 -21.36 108.05 3 0 1000.00 -999 ? >VAL^C 10 79.26 -16.75 106.30 78.27 -15.16 105.06 78.76 -15.96 105.68 3 0 1000.00 -999 ? >ASN^C 11 80.21 -17.03 111.14 81.75 -18.43 110.80 80.98 -17.73 110.97 2 0 1000.00 -999 ? >GLN^C 12 77.41 -12.11 112.52 77.75 -11.99 114.60 77.58 -12.05 113.56 2 0 1000.00 -999 ? >TYR^C 13 77.06 -9.35 106.40 77.40 -6.92 105.07 77.23 -8.13 105.73 3 0 1000.00 -999 ? >HIS^C 14 74.93 -8.71 112.75 74.31 -10.29 113.99 74.62 -9.50 113.37 3 0 1000.00 -999 ? >TYR^C 15 73.30 -2.90 106.94 72.70 -0.32 106.11 73.00 -1.61 106.53 3 0 1000.00 -999 ? >ASP^C 16 73.67 -1.78 112.72 73.31 -3.69 113.45 73.49 -2.73 113.08 2 0 1000.00 -999 ? >ALA^C 17 72.08 1.95 110.59 70.66 2.53 110.56 71.37 2.24 110.57 2 0 1000.00 -999 ? >ARG.C 18 77.63 5.03 112.37 80.18 6.66 113.11 78.90 5.85 112.74 2 0 1000.00 -999 ? >ASN~C 19 72.77 3.20 116.59 71.39 3.35 118.23 72.08 3.28 117.41 2 0 1000.00 -999 ? >LEU~C 20 74.91 8.85 117.08 76.18 9.40 115.34 75.55 9.12 116.21 3 0 1000.00 -999 ? >GLU~C 21 70.61 8.42 120.64 70.00 9.53 122.32 70.31 8.97 121.48 2 0 1000.00 -999 ? >TRP~C 22 76.31 1.17 119.86 75.42 -1.70 122.43 75.87 -0.26 121.14 3 0 1000.00 -999 ? >GLU~C 23 78.01 4.45 118.22 78.74 5.08 116.35 78.38 4.77 117.28 2 0 1000.00 -999 ? >GLU~C 24 76.11 9.62 122.19 74.30 10.75 122.22 75.21 10.19 122.21 2 0 1000.00 -999 ? >GLU~C 25 74.24 5.20 126.22 74.40 6.57 127.80 74.32 5.89 127.01 2 0 1000.00 -999 ? >ASN~C 26 78.08 1.02 123.98 76.34 0.60 125.12 77.21 0.81 124.55 2 0 1000.00 -999 ? >GLY~C 27 81.73 3.71 122.66 81.02 3.58 122.26 81.38 3.65 122.46 1 0 1000.00 -999 ? >THR.C 28 82.41 4.60 119.10 82.76 6.56 118.30 82.58 5.58 118.70 2 0 1000.00 -999 ? >PRO.C 29 81.13 1.84 115.89 82.86 2.10 117.31 82.00 1.97 116.60 3 0 1000.00 -999 ? >LYS.C 30 86.39 1.47 114.92 89.89 5.42 114.71 88.14 3.45 114.81 2 0 1000.00 -999 ? >THR.C 31 86.87 0.04 111.44 86.70 0.59 109.36 86.79 0.31 110.40 2 0 1000.00 -999 ? >ASN^C 32 88.91 -3.35 113.36 90.43 -4.64 114.08 89.67 -3.99 113.72 2 0 1000.00 -999 ? >PHE^C 33 89.15 -5.61 107.79 87.36 -4.12 106.31 88.26 -4.87 107.05 3 0 1000.00 -999 ? >GLU^C 34 91.45 -10.38 114.28 93.43 -9.83 114.88 92.44 -10.11 114.58 2 0 1000.00 -999 ? >VAL^C 35 92.43 -12.60 110.31 92.97 -12.76 108.20 92.70 -12.68 109.26 3 0 1000.00 -999 ? >THR^C 36 92.99 -15.66 112.49 91.72 -15.05 114.14 92.36 -15.35 113.32 2 0 1000.00 -999 ? >PHE^C 37 95.08 -18.61 110.05 95.64 -16.70 108.10 95.36 -17.65 109.07 3 0 1000.00 -999 ? >GLN^C 38 90.28 -21.74 113.91 88.16 -21.91 113.93 89.22 -21.83 113.92 2 0 1000.00 -999 ? >LEU^C 39 96.18 -25.90 112.62 97.29 -26.43 110.80 96.74 -26.16 111.71 3 0 1000.00 -999 ? >ALA^C 40 92.57 -28.67 111.19 91.59 -28.61 110.02 92.08 -28.64 110.60 2 0 1000.00 -999 ? >ASN^C 41 94.07 -32.31 109.00 94.84 -34.28 108.97 94.46 -33.29 108.99 2 0 1000.00 -999 ? >ARG^C 42 101.31 -30.13 110.28 100.71 -29.71 113.29 101.01 -29.92 111.79 2 0 1000.00 -999 ? >ASP^C 43 97.95 -34.68 104.52 97.82 -36.60 103.60 97.88 -35.64 104.06 2 0 1000.00 -999 ? >GLU.C 44 103.51 -36.72 108.65 103.25 -34.99 109.88 103.38 -35.85 109.27 2 0 1000.00 -999 ? >ALA.C 45 102.35 -38.14 103.46 101.54 -39.41 103.23 101.94 -38.78 103.34 2 0 1000.00 -999 ? >ALA.C 46 100.66 -35.56 101.23 99.15 -35.32 101.25 99.91 -35.44 101.24 2 0 1000.00 -999 ? >LYS.C 47 102.45 -32.48 102.61 107.11 -34.46 102.99 104.78 -33.47 102.80 2 0 1000.00 -999 ? >VAL^C 48 99.07 -30.75 102.98 97.45 -31.10 101.52 98.26 -30.93 102.25 3 0 1000.00 -999 ? >THR^C 49 97.94 -28.57 105.90 99.14 -27.44 107.31 98.54 -28.01 106.61 2 0 1000.00 -999 ? >SER^C 50 94.19 -28.12 106.46 93.29 -30.08 105.36 93.74 -29.10 105.91 2 0 1000.00 -999 ? >ILE^C 51 94.75 -24.07 107.96 95.61 -23.01 107.81 95.18 -23.54 107.88 3 0 1000.00 -999 ? >VAL^C 52 90.38 -22.65 108.73 88.38 -23.27 109.35 89.38 -22.96 109.04 3 0 1000.00 -999 ? >ALA^C 53 90.93 -18.98 107.85 91.27 -18.47 106.46 91.10 -18.72 107.15 2 0 1000.00 -999 ? >VAL^C 54 88.66 -16.71 109.86 87.68 -17.51 111.67 88.17 -17.11 110.77 3 0 1000.00 -999 ? >LEU^C 55 87.76 -12.55 107.68 88.00 -10.44 107.00 87.88 -11.49 107.34 3 0 1000.00 -999 ? >GLN^C 56 85.95 -10.60 114.31 86.83 -8.82 115.00 86.39 -9.71 114.65 2 0 1000.00 -999 ? >PHE^C 57 83.82 -8.02 108.74 81.38 -9.06 107.99 82.60 -8.54 108.36 3 0 1000.00 -999 ? >VAL^C 58 83.84 -4.17 111.78 83.34 -3.45 113.78 83.59 -3.81 112.78 3 0 1000.00 -999 ? >ILE^C 59 83.05 -1.92 107.69 83.38 -2.31 106.40 83.22 -2.12 107.04 3 0 1000.00 -999 ? >VAL^C 60 82.18 1.96 110.17 82.58 2.67 112.22 82.38 2.32 111.20 3 0 1000.00 -999 ? >ARG.C 61 82.47 3.78 105.32 84.96 1.97 105.09 83.71 2.87 105.20 2 0 1000.00 -999 ? >ASP.C 62 78.51 8.79 107.06 80.30 9.90 106.62 79.41 9.35 106.84 2 0 1000.00 -999 ? >GLU.C 63 74.67 7.49 105.90 74.11 7.62 103.90 74.39 7.55 104.90 2 0 1000.00 -999 ? >PHE^C 64 76.58 1.57 106.52 78.38 1.54 104.41 77.48 1.56 105.46 3 0 1000.00 -999 ? >VAL^C 65 78.14 -0.03 110.74 79.08 0.31 112.71 78.61 0.14 111.73 3 0 1000.00 -999 ? >ILE^C 66 79.03 -3.62 107.73 78.70 -3.85 106.44 78.86 -3.73 107.09 3 0 1000.00 -999 ? >SER^C 67 80.08 -6.40 111.40 78.49 -6.35 113.22 79.29 -6.37 112.31 2 0 1000.00 -999 ? >GLY^C 68 80.58 -10.10 111.25 81.31 -9.81 111.27 80.94 -9.96 111.26 1 0 1000.00 -999 ? >VAL^C 69 82.70 -13.20 110.65 83.52 -14.23 112.47 83.11 -13.72 111.56 3 0 1000.00 -999 ? >ILE^C 70 83.54 -14.51 106.11 83.25 -13.86 105.51 83.39 -14.19 105.81 3 0 1000.00 -999 ? >SER^C 71 85.44 -18.41 107.45 83.96 -19.67 109.02 84.70 -19.04 108.23 2 0 1000.00 -999 ? >GLN^C 72 87.18 -20.85 102.38 87.79 -19.79 100.65 87.49 -20.32 101.51 2 0 1000.00 -999 ? >MET?C 73 88.56 -24.28 105.18 89.95 -26.96 106.56 89.25 -25.62 105.87 2 0 1000.00 -999 ? >ALA^C 74 91.83 -24.09 103.18 92.66 -22.78 103.21 92.24 -23.44 103.19 2 0 1000.00 -999 ? >HIS^C 75 92.02 -28.67 102.00 90.31 -29.31 103.05 91.17 -28.99 102.53 3 0 1000.00 -999 ? >ILE^C 76 98.24 -24.84 102.70 98.72 -23.68 103.34 98.48 -24.26 103.02 3 0 1000.00 -999 ? >GLN^C 77 97.54 -27.81 97.50 96.56 -29.57 98.22 97.05 -28.69 97.86 2 0 1000.00 -999 ? >GLY.C 78 103.23 -28.43 99.64 102.79 -28.16 100.29 103.01 -28.30 99.96 1 0 1000.00 -999 ? >ARG.C 79 104.73 -24.34 102.57 104.33 -21.65 104.04 104.53 -23.00 103.30 2 0 1000.00 -999 ? >LEU.C 80 104.20 -29.94 107.08 103.42 -31.97 106.68 103.81 -30.96 106.88 3 0 1000.00 -999 ? >ILE.C 81 101.61 -24.49 108.45 101.34 -23.93 107.76 101.47 -24.21 108.10 3 0 1000.00 -999 ? >ASN.C 82 105.17 -25.68 113.02 106.51 -27.12 112.23 105.84 -26.40 112.63 2 0 1000.00 -999 ? >GLU~C 83 103.32 -21.92 115.02 103.38 -21.90 117.10 103.35 -21.91 116.06 2 0 1000.00 -999 ? >PRO~C 84 97.90 -21.11 112.50 99.98 -20.50 111.97 98.94 -20.80 112.24 3 0 1000.00 -999 ? >SER~C 85 101.71 -17.17 113.24 103.10 -17.87 115.10 102.40 -17.52 114.17 2 0 1000.00 -999 ? >GLU~C 86 106.31 -19.68 111.96 106.41 -21.65 112.69 106.36 -20.67 112.32 2 0 1000.00 -999 ? >PHE~C 87 100.36 -18.21 107.57 99.03 -20.68 107.28 99.69 -19.44 107.43 3 0 1000.00 -999 ? >SER~C 88 104.13 -14.14 105.92 104.08 -14.77 103.60 104.10 -14.46 104.76 2 0 1000.00 -999 ? >GLN~C 89 102.84 -8.81 106.32 102.67 -6.73 105.90 102.76 -7.77 106.11 2 0 1000.00 -999 ? >ASP~C 90 102.69 -12.50 100.72 103.63 -10.74 99.86 103.16 -11.62 100.29 2 0 1000.00 -999 ? >GLU~C 91 102.29 -17.22 102.74 103.85 -18.10 103.86 103.07 -17.66 103.30 2 0 1000.00 -999 ? >VAL~C 92 97.87 -14.13 105.32 97.93 -13.30 107.36 97.90 -13.71 106.34 3 0 1000.00 -999 ? >GLU~C 93 97.48 -9.59 102.90 99.00 -8.21 102.32 98.24 -8.90 102.61 2 0 1000.00 -999 ? >ASN~C 94 97.54 -15.80 100.01 97.24 -17.42 98.65 97.39 -16.61 99.33 2 0 1000.00 -999 ? >LEU~C 95 94.92 -17.58 103.93 96.01 -19.47 104.02 95.47 -18.53 103.97 3 0 1000.00 -999 ? >ALA~C 96 92.10 -13.97 103.60 92.59 -12.76 104.46 92.34 -13.37 104.03 2 0 1000.00 -999 ? >ALA~C 97 91.40 -12.84 100.01 92.21 -13.15 98.74 91.81 -12.99 99.38 2 0 1000.00 -999 ? >PRO~C 98 89.60 -16.71 99.10 88.89 -14.64 99.58 89.25 -15.68 99.34 3 0 1000.00 -999 ? >LEU~C 99 87.63 -14.11 104.25 87.88 -16.05 105.15 87.75 -15.08 104.70 3 0 1000.00 -999 ? >LEU~C 100 88.55 -9.34 102.12 90.06 -8.58 103.56 89.31 -8.96 102.84 3 0 1000.00 -999 ? >GLU~C 101 85.58 -11.62 96.45 85.28 -9.78 95.47 85.43 -10.70 95.96 2 0 1000.00 -999 ? >ILE~C 102 82.51 -13.30 101.42 81.42 -14.23 100.86 81.97 -13.77 101.14 3 0 1000.00 -999 ? >VAL~C 103 82.34 -9.02 102.80 83.26 -8.47 104.72 82.80 -8.75 103.76 3 0 1000.00 -999 ? >LYS~C 104 82.79 -6.78 99.73 88.08 -5.63 96.96 85.44 -6.21 98.34 2 0 1000.00 -999 ? >ARG~C 105 80.43 -10.69 95.02 77.72 -9.39 94.20 79.08 -10.04 94.61 2 0 1000.00 -999 ? >LEU~C 106 77.76 -9.20 102.04 77.29 -11.26 102.46 77.52 -10.23 102.25 3 0 1000.00 -999 ? >THR~C 107 78.32 -4.88 101.55 79.84 -3.97 102.79 79.08 -4.43 102.17 2 0 1000.00 -999 ? >TYR~C 108 78.22 -3.69 95.44 77.63 -2.46 93.02 77.92 -3.08 94.23 3 0 1000.00 -999 ? >GLU~C 109 74.95 -7.69 96.24 74.52 -6.86 94.36 74.73 -7.28 95.30 2 0 1000.00 -999 ? >VAL~C 110 73.12 -4.67 100.98 73.15 -5.52 102.99 73.14 -5.09 101.99 3 0 1000.00 -999 ? >THR~C 111 74.13 -1.00 100.75 76.25 -0.69 100.97 75.19 -0.85 100.86 2 0 1000.00 -999 ? >GLU~C 112 72.36 -1.02 94.81 71.97 -2.67 93.68 72.17 -1.85 94.24 2 0 1000.00 -999 ? >ILE~C 113 68.85 -3.14 98.83 68.14 -4.39 98.64 68.50 -3.77 98.74 3 0 1000.00 -999 ? >ALA~C 114 69.40 -0.10 101.99 70.32 -0.54 103.13 69.86 -0.32 102.56 2 0 1000.00 -999 ? >LEU~C 115 72.31 3.55 101.09 73.15 3.52 103.10 72.73 3.54 102.09 3 0 1000.00 -999 ? >ASP~C 116 67.82 4.18 97.80 66.59 4.42 96.10 67.20 4.30 96.95 2 0 1000.00 -999 ? >ARG.C 117 73.66 7.24 97.96 73.81 8.84 95.29 73.74 8.04 96.63 2 0 1000.00 -999 ? >PRO.C 118 75.00 4.31 92.33 74.48 2.98 94.08 74.74 3.65 93.21 3 0 1000.00 -999 ? >GLY.C 119 76.41 -0.15 96.23 76.76 0.48 95.87 76.59 0.17 96.05 1 0 1000.00 -999 ? >VAL.C 120 79.40 0.81 98.40 79.66 1.67 100.41 79.53 1.24 99.41 3 0 1000.00 -999 ? >THR.C 121 82.60 -0.77 97.11 82.49 -0.15 95.02 82.55 -0.46 96.06 2 0 1000.00 -999 ? >LEU.C 122 84.87 -2.80 100.90 83.72 -2.73 102.72 84.29 -2.76 101.81 3 0 1000.00 -999 ? >GLU.C 123 88.54 0.71 97.34 89.13 -0.69 95.83 88.83 0.01 96.59 2 0 1000.00 -999 ? >PHE.C 124 89.49 -5.02 101.36 86.97 -5.22 102.60 88.23 -5.12 101.98 3 0 1000.00 -999 ? >ALA.D 0 42.87 2.74 96.52 43.78 2.60 95.30 43.33 2.67 95.91 2 0 1000.00 -999 ? >MET?D 1 44.35 4.76 99.42 45.42 4.30 103.61 44.88 4.53 101.52 2 0 1000.00 -999 ? >GLU^D 2 46.57 9.80 96.90 45.70 9.35 95.00 46.14 9.57 95.95 2 0 1000.00 -999 ? >VAL^D 3 50.10 7.66 99.98 50.33 6.05 101.48 50.21 6.85 100.73 3 0 1000.00 -999 ? >ILE^D 4 53.40 11.29 99.37 53.61 12.57 98.65 53.50 11.93 99.01 3 0 1000.00 -999 ? >ARG^D 5 54.93 4.18 99.85 52.20 2.74 99.89 53.56 3.46 99.87 2 0 1000.00 -999 ? >GLU.D 6 59.79 11.01 102.92 59.10 12.09 104.55 59.45 11.55 103.73 2 0 1000.00 -999 ? >GLN.D 7 65.18 5.98 101.00 67.08 6.83 100.51 66.13 6.41 100.75 2 0 1000.00 -999 ? >GLU.D 8 61.22 1.46 101.78 61.41 1.97 99.69 61.31 1.71 100.74 2 0 1000.00 -999 ? >PHE^D 9 65.90 4.39 108.25 68.11 4.93 109.78 67.00 4.66 109.01 3 0 1000.00 -999 ? >VAL^D 10 66.87 -0.11 107.11 67.67 -1.60 105.74 67.27 -0.85 106.42 3 0 1000.00 -999 ? >ASN^D 11 66.32 0.05 111.99 64.74 1.50 111.69 65.53 0.77 111.84 2 0 1000.00 -999 ? >GLN^D 12 69.24 -4.76 113.21 68.81 -4.58 115.36 69.03 -4.67 114.29 2 0 1000.00 -999 ? >TYR^D 13 69.10 -7.37 106.44 68.39 -9.68 105.00 68.74 -8.52 105.72 3 0 1000.00 -999 ? >HIS^D 14 71.30 -8.09 112.63 71.85 -6.47 113.83 71.58 -7.28 113.23 3 0 1000.00 -999 ? >TYR^D 15 73.13 -14.08 106.96 73.62 -16.68 106.06 73.37 -15.38 106.51 3 0 1000.00 -999 ? >ASP^D 16 73.18 -15.21 112.66 73.58 -13.28 113.42 73.38 -14.25 113.04 2 0 1000.00 -999 ? >ALA^D 17 74.42 -18.98 110.45 75.80 -19.56 110.26 75.11 -19.27 110.35 2 0 1000.00 -999 ? >ARG.D 18 69.14 -21.96 112.21 66.51 -23.53 112.29 67.82 -22.74 112.25 2 0 1000.00 -999 ? >ASN~D 19 74.34 -21.58 116.34 75.81 -22.42 117.58 75.08 -22.00 116.96 2 0 1000.00 -999 ? >LEU~D 20 71.56 -26.89 116.01 70.34 -27.02 114.15 70.95 -26.95 115.08 3 0 1000.00 -999 ? >GLU~D 21 75.54 -25.91 119.93 75.72 -27.14 118.23 75.63 -26.52 119.08 2 0 1000.00 -999 ? >TRP~D 22 75.46 -21.89 120.98 76.66 -18.49 119.49 76.06 -20.19 120.24 3 0 1000.00 -999 ? >GLU~D 23 68.49 -21.77 117.92 67.64 -22.11 115.99 68.06 -21.94 116.96 2 0 1000.00 -999 ? >GLU~D 24 70.17 -27.49 121.80 70.91 -29.39 122.36 70.54 -28.44 122.08 2 0 1000.00 -999 ? >GLU~D 25 71.37 -23.15 126.89 70.36 -22.19 128.53 70.87 -22.67 127.71 2 0 1000.00 -999 ? >ASN~D 26 68.33 -19.18 123.72 70.01 -18.62 124.93 69.17 -18.90 124.32 2 0 1000.00 -999 ? >GLY~D 27 64.82 -21.94 122.09 65.49 -21.66 121.74 65.15 -21.80 121.92 1 0 1000.00 -999 ? >THR.D 28 64.03 -22.06 118.37 63.73 -23.87 117.14 63.88 -22.97 117.76 2 0 1000.00 -999 ? >PRO.D 29 65.42 -18.77 115.77 63.53 -19.36 116.85 64.47 -19.06 116.31 3 0 1000.00 -999 ? >LYS.D 30 60.17 -19.02 114.10 57.21 -22.24 117.46 58.69 -20.63 115.78 2 0 1000.00 -999 ? >THR.D 31 59.73 -17.15 110.77 60.15 -17.41 108.65 59.94 -17.28 109.71 2 0 1000.00 -999 ? >ASN^D 32 57.64 -14.06 113.13 56.10 -12.83 114.00 56.87 -13.45 113.57 2 0 1000.00 -999 ? >PHE^D 33 57.42 -11.24 107.93 59.20 -12.76 106.39 58.31 -12.00 107.16 3 0 1000.00 -999 ? >GLU^D 34 55.33 -6.89 114.86 53.53 -6.75 115.94 54.43 -6.82 115.40 2 0 1000.00 -999 ? >VAL^D 35 54.13 -4.62 111.07 53.91 -4.35 108.91 54.02 -4.49 109.99 3 0 1000.00 -999 ? >THR^D 36 52.92 -1.70 113.12 53.97 -2.08 114.98 53.44 -1.89 114.05 2 0 1000.00 -999 ? >PHE^D 37 50.62 0.84 110.42 50.68 -1.21 108.57 50.65 -0.18 109.49 3 0 1000.00 -999 ? >GLN^D 38 54.24 6.18 116.00 56.14 7.12 115.72 55.19 6.65 115.86 2 0 1000.00 -999 ? >LEU^D 39 49.47 8.59 114.53 48.19 7.77 112.91 48.83 8.18 113.72 3 0 1000.00 -999 ? >ALA^D 40 53.66 10.75 113.65 54.68 10.47 112.53 54.17 10.61 113.09 2 0 1000.00 -999 ? >ASN^D 41 52.93 14.85 111.64 54.71 15.58 112.55 53.82 15.21 112.09 2 0 1000.00 -999 ? >ARG^D 42 45.87 13.09 113.57 43.33 14.86 114.08 44.60 13.98 113.83 2 0 1000.00 -999 ? >ASP^D 43 48.83 18.24 107.96 49.10 20.23 107.28 48.97 19.23 107.62 2 0 1000.00 -999 ? >GLU.D 44 44.01 18.61 111.95 42.68 18.65 113.60 43.34 18.63 112.78 2 0 1000.00 -999 ? >ALA.D 45 44.40 21.75 106.84 45.43 22.89 106.95 44.91 22.32 106.89 2 0 1000.00 -999 ? >ALA.D 46 45.80 19.57 104.03 47.30 19.35 103.83 46.55 19.46 103.93 2 0 1000.00 -999 ? >LYS.D 47 43.97 16.50 105.47 38.33 13.88 104.55 41.15 15.19 105.01 2 0 1000.00 -999 ? >VAL^D 48 47.14 14.36 105.75 48.82 14.77 104.39 47.98 14.56 105.07 3 0 1000.00 -999 ? >THR^D 49 48.09 11.79 108.39 46.66 10.74 109.59 47.37 11.27 108.99 2 0 1000.00 -999 ? >SER^D 50 51.81 11.06 108.65 52.94 13.08 107.90 52.37 12.07 108.28 2 0 1000.00 -999 ? >ILE^D 51 51.45 6.52 109.12 50.46 6.36 108.99 50.95 6.44 109.05 3 0 1000.00 -999 ? >VAL^D 52 55.68 5.55 110.62 57.51 6.18 111.71 56.59 5.87 111.16 3 0 1000.00 -999 ? >ALA^D 53 55.29 1.93 109.41 54.88 1.52 108.01 55.09 1.73 108.71 2 0 1000.00 -999 ? >VAL^D 54 57.74 -0.43 111.08 58.78 0.26 112.95 58.26 -0.09 112.02 3 0 1000.00 -999 ? >LEU^D 55 58.53 -4.41 108.65 58.47 -6.37 107.68 58.50 -5.39 108.17 3 0 1000.00 -999 ? >GLN^D 56 60.89 -7.30 114.80 60.88 -7.13 116.94 60.88 -7.22 115.87 2 0 1000.00 -999 ? >PHE^D 57 62.45 -8.79 108.97 64.86 -7.68 108.27 63.66 -8.24 108.62 3 0 1000.00 -999 ? >VAL^D 58 62.72 -13.02 111.64 63.16 -13.83 113.65 62.94 -13.42 112.65 3 0 1000.00 -999 ? >ILE^D 59 63.69 -14.90 107.37 63.50 -14.38 106.08 63.60 -14.64 106.72 3 0 1000.00 -999 ? >VAL^D 60 64.36 -18.98 109.73 64.08 -19.72 111.81 64.22 -19.35 110.77 3 0 1000.00 -999 ? >ARG^D 61 63.86 -21.01 104.82 61.65 -18.97 104.09 62.76 -19.99 104.46 2 0 1000.00 -999 ? >ASP.D 62 68.02 -25.91 106.97 66.26 -27.07 106.86 67.14 -26.49 106.92 2 0 1000.00 -999 ? >GLU.D 63 71.12 -23.77 104.79 69.29 -23.63 103.64 70.20 -23.70 104.21 2 0 1000.00 -999 ? >PHE^D 64 69.50 -18.20 106.59 67.42 -17.91 104.77 68.46 -18.05 105.68 3 0 1000.00 -999 ? >VAL^D 65 68.41 -16.95 110.79 67.68 -17.13 112.85 68.05 -17.04 111.82 3 0 1000.00 -999 ? >ILE^D 66 67.54 -13.26 107.81 67.81 -12.96 106.53 67.67 -13.11 107.17 3 0 1000.00 -999 ? >SER^D 67 66.47 -10.70 111.44 67.96 -11.04 113.43 67.21 -10.87 112.44 2 0 1000.00 -999 ? >GLY^D 68 65.95 -7.00 111.52 65.23 -7.29 111.58 65.59 -7.15 111.55 1 0 1000.00 -999 ? >VAL^D 69 63.85 -3.88 111.42 63.21 -3.10 113.39 63.53 -3.49 112.40 3 0 1000.00 -999 ? >ILE^D 70 62.58 -2.43 107.10 63.15 -2.92 106.17 62.86 -2.68 106.63 3 0 1000.00 -999 ? >SER^D 71 60.85 1.64 108.83 61.50 1.73 111.12 61.18 1.69 109.98 2 0 1000.00 -999 ? >GLN^D 72 58.49 4.21 104.03 57.98 3.24 102.18 58.24 3.73 103.11 2 0 1000.00 -999 ? >MET?D 73 57.43 7.47 106.87 56.44 9.98 108.83 56.94 8.72 107.85 2 0 1000.00 -999 ? >ALA^D 74 54.17 7.72 104.82 53.48 6.42 104.53 53.83 7.07 104.68 2 0 1000.00 -999 ? >HIS^D 75 53.91 12.23 104.27 55.81 12.57 105.07 54.86 12.40 104.67 3 0 1000.00 -999 ? >ILE^D 76 47.60 8.48 104.74 47.07 7.18 105.05 47.34 7.83 104.90 3 0 1000.00 -999 ? >GLN^D 77 48.28 11.85 99.70 49.47 13.40 100.53 48.88 12.63 100.11 2 0 1000.00 -999 ? >GLY.D 78 42.85 12.88 102.24 43.29 12.39 102.74 43.07 12.63 102.49 1 0 1000.00 -999 ? >ARG.D 79 41.34 8.06 104.23 40.83 5.81 106.31 41.08 6.93 105.27 2 0 1000.00 -999 ? >LEU.D 80 42.09 13.35 109.70 42.90 15.36 109.41 42.50 14.36 109.55 3 0 1000.00 -999 ? >ILE.D 81 44.23 7.83 110.37 44.48 6.82 109.63 44.36 7.32 110.00 3 0 1000.00 -999 ? >ASN.D 82 41.86 9.68 115.35 40.91 11.07 113.98 41.39 10.38 114.67 2 0 1000.00 -999 ? >GLU~D 83 42.00 4.20 116.40 40.98 3.79 118.22 41.49 4.00 117.31 2 0 1000.00 -999 ? >PRO~D 84 47.73 3.04 115.10 45.73 3.11 114.07 46.73 3.08 114.58 3 0 1000.00 -999 ? >SER~D 85 43.01 0.19 113.84 41.79 0.79 115.85 42.40 0.49 114.85 2 0 1000.00 -999 ? >GLU~D 86 40.42 4.76 112.74 40.43 6.88 112.58 40.42 5.82 112.66 2 0 1000.00 -999 ? >PHE~D 87 45.36 1.94 108.57 47.00 4.18 108.49 46.18 3.06 108.53 3 0 1000.00 -999 ? >SER~D 88 41.35 -1.76 106.68 41.43 -1.13 104.34 41.39 -1.44 105.51 2 0 1000.00 -999 ? >GLN~D 89 43.08 -7.39 104.86 44.01 -9.07 105.79 43.55 -8.23 105.32 2 0 1000.00 -999 ? >ASP~D 90 42.75 -3.51 101.40 41.78 -5.30 100.80 42.26 -4.40 101.10 2 0 1000.00 -999 ? >GLU~D 91 43.33 1.25 103.56 41.77 2.19 104.62 42.55 1.72 104.09 2 0 1000.00 -999 ? >VAL~D 92 47.57 -2.36 106.07 47.40 -3.44 108.00 47.49 -2.90 107.03 3 0 1000.00 -999 ? >GLU~D 93 48.13 -6.98 103.17 46.77 -8.43 102.43 47.45 -7.70 102.80 2 0 1000.00 -999 ? >ASN~D 94 48.07 -0.33 100.95 48.46 1.46 99.76 48.26 0.56 100.35 2 0 1000.00 -999 ? >LEU~D 95 50.71 0.79 105.21 49.67 2.71 105.47 50.19 1.75 105.34 3 0 1000.00 -999 ? >ALA~D 96 53.36 -2.84 104.65 52.79 -4.07 105.29 53.08 -3.46 104.97 2 0 1000.00 -999 ? >ALA~D 97 54.14 -3.72 101.01 53.27 -3.44 99.76 53.71 -3.58 100.39 2 0 1000.00 -999 ? >PRO~D 98 55.65 0.25 100.34 56.56 -1.80 100.63 56.11 -0.77 100.48 3 0 1000.00 -999 ? >LEU~D 99 58.24 -2.50 105.18 58.25 -0.70 106.35 58.24 -1.60 105.77 3 0 1000.00 -999 ? >LEU~D 100 56.93 -7.06 102.77 55.61 -7.80 104.32 56.27 -7.43 103.54 3 0 1000.00 -999 ? >GLU~D 101 60.00 -4.59 97.17 59.93 -6.29 95.88 59.97 -5.44 96.52 2 0 1000.00 -999 ? >ILE~D 102 63.30 -3.24 101.99 64.46 -2.46 101.39 63.88 -2.85 101.69 3 0 1000.00 -999 ? >VAL~D 103 63.45 -7.53 103.05 62.70 -8.09 105.08 63.08 -7.81 104.07 3 0 1000.00 -999 ? >LYS~D 104 62.69 -9.68 100.00 60.28 -11.21 94.69 61.49 -10.44 97.34 2 0 1000.00 -999 ? >ARG~D 105 64.11 -4.68 96.29 65.93 -2.26 95.77 65.02 -3.47 96.03 2 0 1000.00 -999 ? >LEU~D 106 67.86 -7.31 102.16 68.40 -5.22 102.62 68.13 -6.27 102.39 3 0 1000.00 -999 ? >THR~D 107 67.32 -11.70 101.48 65.86 -12.62 102.81 66.59 -12.16 102.15 2 0 1000.00 -999 ? >TYR~D 108 67.26 -12.50 95.35 68.18 -13.36 92.87 67.72 -12.93 94.11 3 0 1000.00 -999 ? >GLU~D 109 70.59 -8.69 96.17 71.48 -9.12 94.30 71.04 -8.90 95.23 2 0 1000.00 -999 ? >VAL~D 110 72.39 -11.95 100.82 72.39 -11.01 102.83 72.39 -11.48 101.82 3 0 1000.00 -999 ? >THR~D 111 71.36 -15.64 100.56 69.22 -15.88 100.94 70.29 -15.76 100.75 2 0 1000.00 -999 ? >GLU~D 112 72.84 -15.11 94.53 72.17 -16.80 93.46 72.51 -15.95 93.99 2 0 1000.00 -999 ? >ILE~D 113 76.44 -13.30 98.51 77.11 -12.04 98.50 76.78 -12.67 98.51 3 0 1000.00 -999 ? >ALA~D 114 76.16 -16.54 101.48 75.25 -16.18 102.65 75.71 -16.36 102.06 2 0 1000.00 -999 ? >LEU~D 115 73.41 -20.22 100.56 72.59 -20.27 102.60 73.00 -20.25 101.58 3 0 1000.00 -999 ? >ASP~D 116 77.60 -20.04 96.71 78.30 -20.06 94.72 77.95 -20.05 95.71 2 0 1000.00 -999 ? >ARG.D 117 71.08 -23.63 98.19 72.05 -26.46 99.07 71.56 -25.04 98.63 2 0 1000.00 -999 ? >PRO.D 118 69.40 -21.64 92.92 70.31 -20.15 94.37 69.85 -20.89 93.64 3 0 1000.00 -999 ? >GLY.D 119 68.72 -16.83 96.50 68.27 -17.37 96.14 68.50 -17.10 96.32 1 0 1000.00 -999 ? >VAL.D 120 65.64 -17.25 98.69 65.38 -17.81 100.79 65.51 -17.53 99.74 3 0 1000.00 -999 ? >THR.D 121 62.56 -15.58 97.25 62.45 -16.52 95.29 62.51 -16.05 96.27 2 0 1000.00 -999 ? >LEU.D 122 60.37 -13.53 101.08 61.79 -13.49 102.72 61.08 -13.51 101.90 3 0 1000.00 -999 ? >GLU.D 123 56.13 -13.34 96.99 56.75 -14.07 95.08 56.44 -13.70 96.04 2 0 1000.00 -999 ?