REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 11-OCT-04 1XQ4 COMPND PROTEIN APAG; COMPND 3 CHAIN: A, B, C, D; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BORDETELLA PERTUSSIS; SOURCE 3 ORGANISM_TAXID: 520; SOURCE 4 GENE: APAG; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+MAGIC; SOURCE 8 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 9 EXPRESSION_SYSTEM_PLASMID: PET21(BL21) AUTHOR F.FOROUHAR,W.YONG,S.M.VOROBIEV,R.XIAO,T.B.ACTON, AUTHOR 2 G.T.MONTELIONE,J.F.HUNT,L.TONG,NORTHEAST STRUCTURAL AUTHOR 3 GENOMICS CONSORTIUM (NESG) HET MSE A 101 8 HET MSE A 126 8 HET MSE B 101 8 HET MSE B 126 8 HET MSE C 101 8 HET MSE C 126 8 HET MSE D 101 8 HET MSE D 126 8 HET PO4 A 401 5 HET PO4 B 402 5 HET PO4 C 403 5 HET PO4 D 404 5 SITE 1 AC1 5 HIS A 55 ARG A 69 THR A 104 HIS A 106 SITE 1 AC2 5 HIS B 55 ARG B 69 THR B 104 HIS B 106 SITE 1 AC3 5 HIS C 55 ARG C 69 THR C 104 HIS C 106 SITE 1 AC4 6 HIS D 55 ARG D 69 THR D 104 HIS D 106 >PRO.A 7 61.59 120.20 109.03 62.18 118.37 107.89 61.89 119.29 108.46 3 0 26.20 -999 ? O3 PO4 D 404 >VAL.A 8 58.34 117.63 105.93 57.52 119.50 105.15 57.93 118.57 105.54 3 0 23.30 -999 ? O3 PO4 D 404 >LYS.A 9 59.32 115.38 103.01 61.35 109.61 104.83 60.34 112.50 103.92 2 0 16.66 -999 ? O1 PO4 A 401 >PRO.A 10 59.89 114.84 98.77 58.27 115.62 100.08 59.08 115.23 99.42 3 0 16.27 -999 ? O3 PO4 D 404 >TYR.A 11 56.32 112.26 96.87 55.79 113.92 94.68 56.05 113.09 95.77 3 0 12.62 -999 ? O3 PO4 D 404 >ASP.A 12 56.34 111.36 103.76 57.09 110.19 105.37 56.71 110.78 104.57 2 0 17.23 -999 ? O4 PO4 A 401 >LEU^A 13 52.30 107.29 102.97 51.02 107.98 101.38 51.66 107.63 102.17 3 0 14.99 -999 ? O4 PO4 A 401 >THR^A 14 52.96 106.82 107.54 53.20 108.59 108.75 53.08 107.71 108.14 2 0 17.67 -999 ? O4 PO4 A 401 >VAL^A 15 51.14 103.67 108.53 50.78 102.12 107.06 50.96 102.89 107.79 3 0 13.56 -999 ? O4 PO4 A 401 >SER^A 16 49.89 102.62 111.94 48.05 103.89 112.91 48.97 103.25 112.42 2 0 18.86 -999 ? O4 PO4 A 401 >VAL^A 17 48.29 99.24 112.60 48.55 97.67 111.11 48.42 98.46 111.85 3 0 15.61 -999 ? O4 PO4 A 401 >THR^A 18 46.41 98.22 115.74 45.70 99.65 117.20 46.05 98.94 116.47 2 0 21.65 -999 ? O4 PO4 A 401 >PRO^A 19 47.88 94.21 116.68 46.00 95.13 115.96 46.94 94.67 116.32 3 0 19.48 -999 ? O4 PO4 A 401 >ARG^A 20 40.08 95.35 117.64 37.95 94.73 115.50 39.01 95.04 116.57 2 0 24.86 -999 ? O4 PO4 A 401 >TYR^A 21 41.87 87.20 120.38 40.55 84.78 120.77 41.21 85.99 120.57 3 0 27.40 -999 ? O4 PO4 A 401 >VAL.A 22 38.38 88.63 118.16 37.48 89.56 116.40 37.93 89.09 117.28 3 0 26.46 -999 ? O4 PO4 A 401 >PRO~A 23 37.66 87.68 122.22 37.16 86.67 120.29 37.41 87.17 121.25 3 0 29.97 -999 ? O4 PO4 A 401 >GLU~A 24 32.53 88.50 120.02 34.29 89.66 120.27 33.41 89.08 120.15 2 0 31.02 -999 ? O4 PO4 A 401 >GLN~A 25 35.52 86.38 114.77 35.18 87.68 113.12 35.35 87.03 113.95 2 0 26.47 -999 ? O4 PO4 A 401 >SER~A 26 37.64 82.46 117.46 39.11 84.37 117.13 38.38 83.42 117.29 2 0 26.81 -999 ? O4 PO4 A 401 >ASP~A 27 37.02 77.91 118.20 36.60 76.25 119.45 36.81 77.08 118.82 2 0 33.51 -999 ? O4 PO4 A 401 >PRO~A 28 40.36 79.26 122.40 40.66 78.45 120.35 40.51 78.86 121.37 3 0 31.17 -999 ? O4 PO4 A 401 >SER~A 29 40.09 74.67 121.29 37.69 74.51 121.03 38.89 74.59 121.16 2 0 34.76 -999 ? O4 PO4 A 401 >GLN~A 30 37.71 73.30 117.03 37.95 71.47 115.96 37.83 72.38 116.49 2 0 33.69 -999 ? O4 PO4 A 401 >GLN~A 31 45.04 74.26 117.34 43.83 73.25 118.77 44.44 73.75 118.05 2 0 31.08 -999 ? O4 PO4 A 401 >GLN.A 32 39.42 77.28 114.07 37.40 76.59 113.96 38.41 76.94 114.01 2 0 29.88 -999 ? O4 PO4 A 401 >TYR^A 33 44.15 81.34 117.88 44.58 79.45 119.90 44.36 80.40 118.89 3 0 26.70 -999 ? O4 PO4 A 401 >VAL^A 34 40.99 85.21 114.40 39.13 85.06 113.29 40.06 85.13 113.85 3 0 23.84 -999 ? O4 PO4 A 401 >PHE^A 35 44.65 87.94 115.82 45.93 86.29 117.70 45.29 87.12 116.76 3 0 21.83 -999 ? O4 PO4 A 401 >ALA^A 36 41.42 92.00 113.29 40.03 92.48 113.68 40.73 92.24 113.49 2 0 22.13 -999 ? O4 PO4 A 401 >TYR^A 37 45.25 93.90 110.33 45.16 93.14 107.63 45.20 93.52 108.98 3 0 15.11 -999 ? O4 PO4 A 401 >THR^A 38 43.00 98.21 111.76 41.33 99.18 112.72 42.17 98.70 112.24 2 0 21.13 -999 ? O4 PO4 A 401 >VAL^A 39 45.24 100.07 109.35 46.35 99.18 107.69 45.79 99.63 108.52 3 0 15.46 -999 ? O4 PO4 A 401 >ARG^A 40 45.35 106.40 112.31 43.04 108.39 112.06 44.19 107.39 112.19 2 0 23.68 -999 ? O4 PO4 A 401 >ILE^A 41 47.15 104.97 104.98 47.65 104.10 103.86 47.40 104.54 104.42 3 0 15.17 -999 ? O4 PO4 A 401 >THR^A 42 48.15 109.15 106.71 47.79 110.17 108.59 47.97 109.66 107.65 2 0 20.75 -999 ? O4 PO4 A 401 >ASN^A 43 49.08 112.07 102.96 50.51 113.00 101.68 49.79 112.53 102.32 2 0 19.82 -999 ? O3 PO4 D 404 >THR.A 44 52.57 113.07 106.07 53.22 111.45 107.35 52.89 112.26 106.71 2 0 19.52 -999 ? O4 PO4 A 401 >GLY.A 45 54.24 114.59 103.01 53.48 114.88 103.18 53.86 114.74 103.09 1 0 20.06 -999 ? O3 PO4 D 404 >SER.A 46 53.97 117.87 101.11 56.22 118.04 100.20 55.10 117.96 100.66 2 0 18.74 -999 ? O3 PO4 D 404 >HIS.A 47 54.22 117.30 96.41 55.72 118.71 96.01 54.97 118.00 96.21 3 0 16.03 -999 ? O3 PO4 D 404 >PRO.A 48 48.35 115.95 96.43 49.94 114.63 97.29 49.15 115.29 96.86 3 0 17.72 -999 ? O3 PO4 D 404 >ALA^A 49 50.33 110.37 96.84 51.43 109.99 97.79 50.88 110.18 97.31 2 0 15.46 -999 ? O3 PO4 D 404 >GLN^A 50 46.69 106.33 94.18 46.20 106.39 92.10 46.44 106.36 93.14 2 0 15.45 -999 ? O3 PO4 D 404 >VAL^A 51 48.30 103.80 97.49 47.80 103.16 99.54 48.05 103.48 98.52 3 0 12.99 -999 ? O2 PO4 A 401 >ILE^A 52 49.81 101.38 93.66 49.10 102.03 92.65 49.46 101.70 93.15 3 0 11.51 -999 ? O2 PO4 A 401 >SER^A 53 49.37 97.73 95.94 51.48 97.41 94.78 50.42 97.57 95.36 2 0 6.80 -999 ? O2 PO4 A 401 >ARG^A 54 46.42 94.88 100.64 44.64 93.35 98.64 45.53 94.11 99.64 2 0 11.91 -999 ? O2 PO4 A 401 >HIS^A 55 54.42 91.69 99.98 55.63 90.02 100.35 55.03 90.86 100.17 3 0 -3.75 -999 ? O4 PO4 A 401s >TRP^A 56 48.18 92.50 103.65 49.78 94.96 106.28 48.98 93.73 104.96 3 0 9.70 -999 ? O4 PO4 A 401 >ILE^A 57 55.23 88.63 105.39 56.56 88.30 105.01 55.90 88.46 105.20 3 0 7.80 -999 ? O4 PO4 A 401 >ILE^A 58 50.34 86.59 108.18 49.08 86.24 107.60 49.71 86.41 107.89 3 0 13.34 -999 ? O4 PO4 A 401 >THR^A 59 53.88 84.51 110.42 56.01 84.64 110.51 54.95 84.58 110.46 2 0 14.24 -999 ? O4 PO4 A 401 >ASP.A 60 52.51 80.23 112.05 50.77 79.26 112.71 51.64 79.75 112.38 2 0 20.57 -999 ? O4 PO4 A 401 >GLY.A 61 53.30 80.89 116.26 53.51 80.42 115.57 53.41 80.65 115.92 1 0 21.38 -999 ? O4 PO4 A 401 >GLU.A 62 53.82 76.02 115.80 55.09 75.70 117.47 54.45 75.86 116.63 2 0 25.49 -999 ? O3 PO4 A 401 >GLU.A 63 59.62 80.24 111.65 59.99 82.12 112.53 59.80 81.18 112.09 2 0 17.46 -999 ? O3 PO4 A 401 >ARG.A 64 52.46 76.29 110.75 51.50 74.56 113.08 51.98 75.43 111.91 2 0 24.03 -999 ? O3 PO4 A 401 >VAL^A 65 54.67 81.86 106.81 56.39 83.08 106.26 55.53 82.47 106.53 3 0 13.08 -999 ? O3 PO4 A 401 >GLN^A 66 50.30 81.54 106.04 48.95 81.88 107.67 49.62 81.71 106.85 2 0 16.58 -999 ? O4 PO4 A 401 >GLU^A 67 54.42 85.65 101.64 56.01 86.10 100.32 55.22 85.88 100.98 2 0 6.93 -999 ? O3 PO4 A 401 >VAL^A 68 49.15 87.83 100.49 47.17 88.08 101.39 48.16 87.95 100.94 3 0 10.68 -999 ? O2 PO4 A 401 >ARG^A 69 53.20 89.38 96.18 55.68 91.13 96.71 54.44 90.25 96.44 2 0 -2.75 -999 ? O2 PO4 A 401s >GLY^A 70 47.05 92.21 95.64 47.66 92.74 95.88 47.35 92.47 95.76 1 0 9.71 -999 ? O2 PO4 A 401 >LEU^A 71 45.62 95.77 92.89 46.99 95.70 91.23 46.30 95.74 92.06 3 0 11.70 -999 ? O2 PO4 A 401 >GLY.A 72 44.68 98.50 96.40 44.97 97.83 96.70 44.82 98.17 96.55 1 0 12.80 -999 ? O2 PO4 A 401 >VAL.A 73 43.38 98.56 99.96 44.70 100.14 100.77 44.04 99.35 100.36 3 0 13.99 -999 ? O2 PO4 A 401 >VAL.A 74 39.72 97.60 100.30 38.85 98.50 102.06 39.29 98.05 101.18 3 0 18.14 -999 ? O2 PO4 A 401 >GLY.A 75 39.38 97.53 96.51 39.62 98.14 96.96 39.50 97.84 96.73 1 0 17.56 -999 ? O2 PO4 A 401 >GLN.A 76 39.15 103.24 96.62 37.24 102.92 95.73 38.20 103.08 96.18 2 0 19.26 -999 ? O4 PO4 C 403 >GLN.A 77 44.42 101.20 93.82 45.10 100.77 91.85 44.76 100.99 92.84 2 0 14.54 -999 ? O2 PO4 A 401 >PRO.A 78 43.66 105.05 99.29 43.36 105.60 97.15 43.51 105.33 98.22 3 0 17.47 -999 ? O2 PO4 A 401 >LEU^A 79 44.75 110.03 94.84 46.12 111.67 94.59 45.43 110.85 94.72 3 0 17.70 -999 ? O3 PO4 D 404 >LEU^A 80 46.19 110.24 100.79 45.29 108.55 101.74 45.74 109.40 101.26 3 0 19.31 -999 ? O4 PO4 A 401 >ALA.A 81 46.02 114.74 99.93 44.88 115.74 100.07 45.45 115.24 100.00 2 0 22.74 -999 ? O3 PO4 D 404 >PRO.A 82 48.82 117.92 101.10 48.33 115.82 101.70 48.57 116.87 101.40 3 0 21.93 -999 ? O3 PO4 D 404 >GLY.A 83 47.20 115.51 105.71 47.02 114.94 105.21 47.11 115.22 105.46 1 0 24.52 -999 ? O4 PO4 A 401 >GLU.A 84 43.88 112.78 102.48 42.37 112.57 101.02 43.12 112.68 101.75 2 0 23.85 -999 ? O4 PO4 A 401 >THR^A 85 43.96 109.64 106.20 43.71 110.12 108.32 43.83 109.88 107.26 2 0 22.74 -999 ? O4 PO4 A 401 >PHE^A 86 42.22 104.85 103.00 40.82 102.73 101.80 41.52 103.79 102.40 3 0 18.69 -999 ? O4 PO4 A 401 >GLU^A 87 40.47 104.69 109.52 40.68 104.99 111.65 40.57 104.84 110.59 2 0 23.15 -999 ? O4 PO4 A 401 >TYR^A 88 41.55 99.03 105.48 44.08 98.01 104.74 42.81 98.52 105.11 3 0 16.00 -999 ? O4 PO4 A 401 >THR^A 89 40.33 96.83 109.21 38.84 97.09 110.81 39.59 96.96 110.01 2 0 21.64 -999 ? O4 PO4 A 401 >SER^A 90 40.89 93.40 107.67 42.08 92.00 106.04 41.49 92.70 106.85 2 0 16.45 -999 ? O4 PO4 A 401 >GLY^A 91 41.09 89.96 109.32 41.61 90.12 108.73 41.35 90.04 109.02 1 0 19.12 -999 ? O4 PO4 A 401 >CYH^A 92 43.98 87.57 109.95 46.73 87.38 110.36 45.36 87.48 110.16 2 0 16.24 -999 ? O4 PO4 A 401 >PRO^A 93 43.06 83.53 108.52 43.48 84.54 110.46 43.27 84.03 109.49 3 0 19.63 -999 ? O4 PO4 A 401 >LEU^A 94 46.91 82.79 113.47 48.38 84.16 112.70 47.64 83.47 113.08 3 0 19.42 -999 ? O4 PO4 A 401 >PRO.A 95 47.36 77.91 112.07 46.35 78.94 113.79 46.86 78.43 112.93 3 0 22.79 -999 ? O4 PO4 A 401 >THR.A 96 48.43 79.70 116.96 50.35 79.88 115.99 49.39 79.79 116.48 2 0 22.51 -999 ? O4 PO4 A 401 >PRO.A 97 48.49 80.70 121.15 47.69 81.64 119.30 48.09 81.17 120.22 3 0 25.76 -999 ? O4 PO4 A 401 >ILE^A 98 51.54 84.60 119.64 52.48 84.21 120.49 52.01 84.40 120.07 3 0 23.01 -999 ? O4 PO4 A 401 >GLY^A 99 52.01 85.64 115.46 51.91 86.31 115.94 51.96 85.98 115.70 1 0 18.48 -999 ? O4 PO4 A 401 >THR^A 100 53.48 88.54 113.52 55.56 88.06 113.69 54.52 88.30 113.60 2 0 15.20 -999 ? O4 PO4 A 401 >MET?A 101 52.53 90.52 110.44 48.29 90.79 109.84 50.41 90.66 110.14 2 0 13.79 -999 ? O4 PO4 A 401 >ARG^A 102 58.38 91.02 108.28 58.87 88.01 107.95 58.62 89.51 108.12 2 0 10.24 -999 ? O4 PO4 A 401 >GLY^A 103 54.36 94.07 104.86 54.73 94.63 105.23 54.55 94.35 105.04 1 0 5.83 -999 ? O4 PO4 A 401 >THR^A 104 54.65 96.76 102.21 56.57 96.70 101.24 55.61 96.73 101.72 2 0 -3.22 -999 ? O4 PO4 A 401s >TYR^A 105 50.59 99.94 102.04 48.51 99.19 103.76 49.55 99.57 102.90 3 0 9.99 -999 ? O4 PO4 A 401 >HIS^A 106 54.59 98.08 96.13 55.94 96.58 96.71 55.26 97.33 96.42 3 0 -4.00 -999 ? O2 PO4 A 401s >CYH^A 107 52.70 103.87 96.25 52.19 103.82 99.00 52.44 103.84 97.63 2 0 11.11 -999 ? O4 PO4 A 401 >VAL^A 108 53.21 106.72 93.81 52.18 105.61 92.24 52.70 106.17 93.03 3 0 10.82 -999 ? O3 PO4 D 404 >GLY^A 109 53.56 110.47 94.14 53.29 110.06 93.46 53.43 110.26 93.80 1 0 11.43 -999 ? O3 PO4 D 404 >GLU.A 110 51.88 115.25 93.00 51.00 117.17 93.21 51.44 116.21 93.10 2 0 15.41 -999 ? O3 PO4 D 404 >ASN.A 111 55.88 113.97 90.38 57.08 112.82 91.72 56.48 113.40 91.05 2 0 8.91 -999 ? O3 PO4 D 404 >GLY.A 112 54.18 109.66 88.89 54.65 109.87 89.45 54.42 109.76 89.17 1 0 7.19 -999 ? O3 PO4 D 404 >ILE.A 113 58.43 109.32 91.27 59.37 109.26 90.16 58.90 109.29 90.71 3 0 5.96 -999 ? O3 PO4 D 404 >PRO^A 114 57.90 104.12 90.91 56.91 105.72 92.09 57.41 104.92 91.50 3 0 7.37 -999 ? O3 PO4 D 404 >PHE^A 115 56.96 106.62 97.35 54.75 107.95 98.49 55.86 107.28 97.92 3 0 12.85 -999 ? O1 PO4 A 401 >GLU^A 116 58.23 100.19 97.51 59.58 98.56 97.42 58.90 99.37 97.46 2 0 -3.97 -999 ? O1 PO4 A 401s >VAL^A 117 56.02 102.76 102.46 54.20 103.89 102.06 55.11 103.33 102.26 3 0 9.96 -999 ? O4 PO4 A 401 >PRO^A 118 58.95 101.07 105.17 57.08 100.38 104.19 58.01 100.72 104.68 3 0 8.45 -999 ? O4 PO4 A 401 >ILE^A 119 53.64 97.63 106.86 52.27 97.62 106.47 52.95 97.63 106.66 3 0 8.90 -999 ? O4 PO4 A 401 >ALA^A 120 56.85 97.56 110.47 57.13 98.58 111.57 56.99 98.07 111.02 2 0 12.71 -999 ? O4 PO4 A 401 >GLU^A 121 57.14 91.62 112.44 58.65 90.12 112.36 57.89 90.87 112.40 2 0 13.24 -999 ? O4 PO4 A 401 >PHE^A 122 51.74 94.59 113.57 49.79 93.99 111.66 50.76 94.29 112.62 3 0 14.37 -999 ? O4 PO4 A 401 >LEU^A 123 53.39 90.53 117.91 53.95 91.37 119.81 53.67 90.95 118.86 3 0 19.65 -999 ? O4 PO4 A 401 >LEU^A 124 48.54 88.84 116.06 48.35 89.69 114.09 48.45 89.26 115.07 3 0 18.23 -999 ? O4 PO4 A 401 >ALA^A 125 48.43 87.78 120.63 49.61 88.00 121.54 49.02 87.89 121.08 2 0 23.80 -999 ? O4 PO4 A 401 >MET?A 126 45.38 87.24 122.83 43.44 83.46 123.07 44.41 85.35 122.95 2 0 29.01 -999 ? O4 PO4 A 401 >PRO.A 127 42.29 89.17 125.13 44.48 89.47 124.83 43.38 89.32 124.98 3 0 29.11 -999 ? O4 PO4 A 401 >ARG.A 128 46.93 86.31 130.12 44.23 84.93 130.60 45.58 85.62 130.36 2 0 34.64 -999 ? O4 PO4 A 401 >THR.A 129 50.65 89.36 126.63 50.94 87.31 126.00 50.80 88.33 126.32 2 0 27.77 -999 ? O4 PO4 A 401 >PRO.B 7 16.76 120.72 74.80 16.16 118.57 75.04 16.46 119.65 74.92 3 0 25.67 -999 ? O3 PO4 C 403 >VAL.B 8 19.71 117.86 77.18 21.00 119.18 78.33 20.35 118.52 77.75 3 0 22.73 -999 ? O3 PO4 C 403 >LYS.B 9 19.25 115.47 80.14 18.20 109.94 78.09 18.72 112.71 79.11 2 0 16.55 -999 ? O4 PO4 B 402 >PRO.B 10 18.95 114.83 84.40 20.49 115.61 83.00 19.72 115.22 83.70 3 0 15.90 -999 ? O3 PO4 C 403 >TYR.B 11 22.27 112.17 86.00 23.03 113.81 88.14 22.65 112.99 87.07 3 0 12.66 -999 ? O3 PO4 C 403 >ASP.B 12 22.19 111.18 79.10 21.66 109.96 77.42 21.92 110.57 78.26 2 0 16.80 -999 ? O4 PO4 B 402 >LEU^B 13 26.38 107.24 80.00 27.61 107.86 81.65 27.00 107.55 80.83 3 0 14.86 -999 ? O4 PO4 B 402 >THR^B 14 25.97 106.96 75.40 25.86 108.80 74.27 25.91 107.88 74.84 2 0 17.95 -999 ? O3 PO4 B 402 >VAL^B 15 27.55 103.68 74.43 27.72 102.09 75.89 27.63 102.88 75.16 3 0 13.68 -999 ? O3 PO4 B 402 >SER^B 16 28.80 102.58 71.02 30.70 103.67 69.91 29.75 103.12 70.46 2 0 19.03 -999 ? O3 PO4 B 402 >VAL^B 17 30.25 99.16 70.33 29.98 97.66 71.87 30.12 98.41 71.10 3 0 15.69 -999 ? O3 PO4 B 402 >THR^B 18 32.08 98.03 67.21 32.82 99.44 65.77 32.45 98.74 66.49 2 0 21.65 -999 ? O3 PO4 B 402 >PRO.B 19 30.56 94.05 66.25 32.43 94.94 67.03 31.50 94.49 66.64 3 0 19.48 -999 ? O3 PO4 B 402 >ARG.B 20 38.48 94.87 65.07 39.48 95.64 67.88 38.98 95.25 66.48 2 0 24.01 -999 ? O3 PO4 B 402 >TYR.B 21 36.60 86.96 62.67 37.74 84.42 62.45 37.17 85.69 62.56 3 0 27.37 -999 ? O3 PO4 B 402 >VAL~B 22 40.10 88.34 64.75 40.98 89.30 66.51 40.54 88.82 65.63 3 0 26.71 -999 ? O3 PO4 B 402 >PRO~B 23 40.80 87.32 60.71 41.30 86.34 62.65 41.05 86.83 61.68 3 0 30.17 -999 ? O3 PO4 B 402 >GLU~B 24 45.40 88.61 62.90 44.90 90.56 63.52 45.15 89.58 63.21 2 0 29.88 -999 ? O2 PO4 D 404 >GLN~B 25 43.01 86.07 68.34 43.41 87.39 69.97 43.21 86.73 69.16 2 0 26.72 -999 ? O2 PO4 B 402 >SER~B 26 40.95 82.27 65.62 39.35 84.08 65.87 40.15 83.18 65.74 2 0 27.02 -999 ? O3 PO4 B 402 >ASP~B 27 41.44 77.74 64.95 41.65 75.93 63.87 41.55 76.84 64.41 2 0 33.46 -999 ? O3 PO4 B 402 >PRO~B 28 38.03 79.14 60.76 37.82 78.33 62.82 37.93 78.74 61.79 3 0 31.13 -999 ? O3 PO4 B 402 >SER~B 29 38.46 74.58 61.82 40.21 74.86 60.16 39.33 74.72 60.99 2 0 35.45 -999 ? O3 PO4 B 402 >GLN~B 30 39.17 72.31 67.32 41.06 72.04 68.28 40.12 72.17 67.80 2 0 33.20 -999 ? O3 PO4 B 402 >GLN~B 31 33.56 74.01 65.85 32.13 72.82 66.88 32.84 73.41 66.37 2 0 28.81 -999 ? O3 PO4 B 402 >GLN.B 32 39.10 77.31 68.95 41.14 76.69 69.03 40.12 77.00 68.99 2 0 30.03 -999 ? O3 PO4 B 402 >TYR^B 33 34.22 81.25 65.30 33.76 79.35 63.30 33.99 80.30 64.30 3 0 26.56 -999 ? O3 PO4 B 402 >VAL^B 34 37.52 85.17 68.58 39.45 85.01 69.58 38.48 85.09 69.08 3 0 24.10 -999 ? O3 PO4 B 402 >PHE^B 35 33.74 87.90 67.20 32.48 86.27 65.31 33.11 87.08 66.25 3 0 21.80 -999 ? O3 PO4 B 402 >ALA^B 36 37.03 91.91 69.70 38.44 92.32 69.31 37.74 92.11 69.50 2 0 22.31 -999 ? O3 PO4 B 402 >TYR^B 37 33.27 93.86 72.65 33.29 93.08 75.35 33.28 93.47 74.00 3 0 15.32 -999 ? O3 PO4 B 402 >THR^B 38 35.62 98.15 71.25 37.27 99.15 70.33 36.44 98.65 70.79 2 0 21.35 -999 ? O3 PO4 B 402 >VAL^B 39 33.38 100.13 73.57 32.27 99.13 75.19 32.82 99.63 74.38 3 0 15.79 -999 ? O3 PO4 B 402 >ARG^B 40 34.00 106.00 70.50 33.54 108.94 71.21 33.77 107.47 70.85 2 0 22.90 -999 ? O3 PO4 B 402 >ILE^B 41 31.40 104.89 78.06 30.99 104.12 79.24 31.19 104.50 78.65 3 0 15.35 -999 ? O2 PO4 B 402 >THR^B 42 30.35 109.06 76.27 30.64 110.11 74.40 30.49 109.59 75.33 2 0 20.77 -999 ? O3 PO4 B 402 >ASN^B 43 29.60 111.98 80.07 28.24 113.01 81.38 28.92 112.50 80.73 2 0 19.80 -999 ? O3 PO4 C 403 >THR.B 44 26.09 113.10 77.04 25.50 111.47 75.74 25.79 112.28 76.39 2 0 19.54 -999 ? O3 PO4 B 402 >GLY.B 45 24.23 114.51 80.04 25.00 114.79 79.86 24.61 114.65 79.95 1 0 19.75 -999 ? O3 PO4 C 403 >SER.B 46 24.60 117.86 81.78 22.23 118.14 82.29 23.42 118.00 82.03 2 0 19.08 -999 ? O3 PO4 C 403 >HIS.B 47 24.48 117.33 86.47 23.03 118.81 86.79 23.76 118.07 86.63 3 0 16.33 -999 ? O3 PO4 C 403 >PRO.B 48 30.23 116.09 86.59 28.71 114.71 85.73 29.47 115.40 86.16 3 0 18.00 -999 ? O3 PO4 C 403 >ALA^B 49 28.32 110.46 86.12 27.21 110.08 85.16 27.76 110.27 85.64 2 0 15.50 -999 ? O3 PO4 C 403 >GLN^B 50 31.90 106.35 88.69 32.51 106.37 90.73 32.21 106.36 89.71 2 0 15.93 -999 ? O3 PO4 C 403 >VAL^B 51 30.16 103.83 85.53 30.50 103.15 83.45 30.33 103.49 84.49 3 0 12.64 -999 ? O2 PO4 B 402 >ILE^B 52 28.80 101.35 89.34 29.53 102.02 90.34 29.16 101.69 89.84 3 0 11.54 -999 ? O2 PO4 B 402 >SER^B 53 29.16 97.70 87.07 26.97 97.22 87.97 28.06 97.46 87.52 2 0 6.52 -999 ? O2 PO4 B 402 >ARG^B 54 32.16 94.70 82.50 33.91 93.27 84.59 33.03 93.98 83.54 2 0 11.65 -999 ? O2 PO4 B 402 >HIS^B 55 24.05 91.82 83.06 23.13 89.95 82.81 23.58 90.88 82.94 3 0 -3.81 -999 ? O2 PO4 B 402s >TRP^B 56 30.33 92.25 79.38 28.70 94.80 76.87 29.51 93.52 78.13 3 0 9.92 -999 ? O3 PO4 B 402 >ILE^B 57 23.19 88.67 77.60 21.85 88.35 78.04 22.52 88.51 77.82 3 0 7.63 -999 ? O3 PO4 B 402 >ILE^B 58 28.03 86.49 74.78 29.29 86.15 75.37 28.66 86.32 75.07 3 0 13.44 -999 ? O3 PO4 B 402 >THR^B 59 24.35 84.36 72.72 22.63 85.56 72.24 23.49 84.96 72.48 2 0 13.70 -999 ? O3 PO4 B 402 >ASP.B 60 25.88 80.20 71.05 27.49 79.18 70.22 26.69 79.69 70.63 2 0 20.57 -999 ? O3 PO4 B 402 >GLY.B 61 25.08 80.89 66.83 24.86 80.42 67.53 24.97 80.66 67.18 1 0 21.14 -999 ? O3 PO4 B 402 >GLU.B 62 24.62 76.12 67.32 23.35 75.71 65.68 23.99 75.92 66.50 2 0 25.21 -999 ? O3 PO4 B 402 >GLU.B 63 18.68 80.17 71.50 18.15 81.98 70.54 18.42 81.08 71.02 2 0 17.42 -999 ? O3 PO4 B 402 >ARG.B 64 25.86 76.32 72.11 26.94 74.19 70.22 26.40 75.26 71.17 2 0 24.24 -999 ? O3 PO4 B 402 >VAL^B 65 23.65 81.86 76.26 21.95 83.09 76.86 22.80 82.47 76.56 3 0 13.24 -999 ? O3 PO4 B 402 >GLN^B 66 28.02 81.40 76.82 29.29 81.60 75.10 28.66 81.50 75.96 2 0 16.86 -999 ? O3 PO4 B 402 >GLU^B 67 24.18 85.71 81.33 22.65 85.95 82.75 23.41 85.83 82.04 2 0 7.29 -999 ? O1 PO4 B 402 >VAL^B 68 29.35 87.86 82.47 31.29 88.13 81.51 30.32 88.00 81.99 3 0 10.36 -999 ? O2 PO4 B 402 >ARG^B 69 25.36 89.46 86.98 22.81 91.08 86.37 24.09 90.27 86.68 2 0 -3.05 -999 ? O2 PO4 B 402s >GLY^B 70 31.49 92.19 87.34 30.86 92.72 87.15 31.18 92.45 87.24 1 0 9.64 -999 ? O2 PO4 B 402 >LEU^B 71 32.92 95.76 90.11 31.65 95.65 91.84 32.28 95.70 90.97 3 0 11.80 -999 ? O2 PO4 B 402 >GLY.B 72 33.86 98.45 86.58 33.59 97.78 86.29 33.73 98.11 86.44 1 0 12.59 -999 ? O2 PO4 B 402 >VAL.B 73 35.18 98.52 83.05 33.92 100.11 82.17 34.55 99.32 82.61 3 0 13.69 -999 ? O2 PO4 B 402 >VAL.B 74 38.77 97.38 82.69 39.98 98.69 81.40 39.37 98.03 82.04 3 0 17.88 -999 ? O2 PO4 B 402 >GLY.B 75 39.38 97.70 86.43 39.03 98.23 86.02 39.21 97.97 86.23 1 0 17.61 -999 ? O2 PO4 B 402 >GLN.B 76 40.16 102.00 85.76 41.25 102.87 87.37 40.71 102.44 86.57 2 0 19.39 -999 ? O3 PO4 D 404 >GLN.B 77 34.09 101.21 89.13 33.40 100.72 91.09 33.74 100.97 90.11 2 0 14.45 -999 ? O2 PO4 B 402 >PRO.B 78 35.03 105.16 83.74 35.26 105.67 85.90 35.14 105.41 84.82 3 0 17.36 -999 ? O2 PO4 B 402 >LEU^B 79 34.03 110.34 87.99 32.63 111.84 88.71 33.33 111.09 88.35 3 0 18.18 -999 ? O3 PO4 C 403 >LEU^B 80 32.38 110.23 82.17 33.30 108.53 81.23 32.84 109.38 81.70 3 0 19.14 -999 ? O2 PO4 B 402 >ALA.B 81 32.50 114.80 83.01 33.61 115.83 82.93 33.06 115.32 82.97 2 0 22.92 -999 ? O3 PO4 C 403 >PRO.B 82 29.66 117.93 81.87 30.22 115.86 81.22 29.94 116.90 81.54 3 0 22.04 -999 ? O3 PO4 C 403 >GLY.B 83 31.33 115.45 77.17 31.55 114.93 77.69 31.44 115.19 77.43 1 0 24.55 -999 ? O4 PO4 B 402 >GLU.B 84 34.65 112.76 80.43 36.14 112.73 81.93 35.39 112.74 81.18 2 0 23.69 -999 ? O2 PO4 B 402 >THR^B 85 34.67 109.59 76.72 34.96 110.01 74.61 34.82 109.80 75.67 2 0 22.97 -999 ? O3 PO4 B 402 >PHE^B 86 36.33 104.84 79.98 37.74 102.75 81.20 37.04 103.80 80.59 3 0 18.39 -999 ? O2 PO4 B 402 >GLU^B 87 38.10 104.26 73.28 37.77 104.61 71.20 37.93 104.43 72.24 2 0 23.21 -999 ? O3 PO4 B 402 >TYR^B 88 36.95 99.00 77.57 34.45 97.93 78.32 35.70 98.47 77.94 3 0 15.89 -999 ? O2 PO4 B 402 >THR^B 89 38.24 96.89 73.75 39.81 97.19 72.23 39.03 97.04 72.99 2 0 21.98 -999 ? O2 PO4 B 402 >SER^B 90 37.71 93.40 75.18 36.99 92.10 77.08 37.35 92.75 76.13 2 0 16.81 -999 ? O2 PO4 B 402 >GLY^B 91 37.40 89.92 73.67 36.91 90.08 74.26 37.15 90.00 73.96 1 0 19.31 -999 ? O2 PO4 B 402 >CYH^B 92 34.44 87.59 73.07 31.69 87.38 72.74 33.06 87.48 72.91 2 0 16.25 -999 ? O3 PO4 B 402 >PRO^B 93 35.31 83.52 74.51 34.92 84.55 72.58 35.12 84.03 73.54 3 0 19.73 -999 ? O3 PO4 B 402 >LEU^B 94 31.51 82.71 69.58 29.97 83.96 70.42 30.74 83.34 70.00 3 0 19.42 -999 ? O3 PO4 B 402 >PRO.B 95 30.42 77.92 70.48 32.08 78.89 69.36 31.25 78.41 69.92 3 0 22.76 -999 ? O3 PO4 B 402 >THR.B 96 30.08 79.54 66.10 28.14 79.75 67.03 29.11 79.65 66.56 2 0 22.51 -999 ? O3 PO4 B 402 >PRO.B 97 29.93 80.58 61.90 30.71 81.53 63.75 30.32 81.06 62.83 3 0 25.68 -999 ? O3 PO4 B 402 >ILE^B 98 26.83 84.52 63.33 25.86 84.18 62.56 26.34 84.35 62.95 3 0 22.84 -999 ? O3 PO4 B 402 >GLY^B 99 26.36 85.57 67.53 26.52 86.25 67.07 26.44 85.91 67.30 1 0 18.37 -999 ? O3 PO4 B 402 >THR^B 100 24.94 88.50 69.46 22.84 88.04 69.49 23.89 88.27 69.48 2 0 14.82 -999 ? O3 PO4 B 402 >MET?B 101 25.96 90.50 72.53 30.20 90.70 73.08 28.08 90.60 72.81 2 0 13.96 -999 ? O3 PO4 B 402 >ARG^B 102 20.22 91.12 74.82 19.98 88.07 75.06 20.10 89.59 74.94 2 0 9.85 -999 ? O3 PO4 B 402 >GLY^B 103 24.11 94.06 78.16 23.77 94.65 77.78 23.94 94.35 77.97 1 0 5.79 -999 ? O3 PO4 B 402 >THR^B 104 23.86 96.74 80.82 21.95 96.81 81.85 22.90 96.77 81.34 2 0 -3.28 -999 ? O3 PO4 B 402s >TYR^B 105 27.98 99.93 80.86 30.14 99.24 79.19 29.06 99.59 80.03 3 0 10.25 -999 ? O2 PO4 B 402 >HIS^B 106 23.99 98.07 86.85 22.54 96.64 86.35 23.27 97.36 86.60 3 0 -4.04 -999 ? O2 PO4 B 402s >CYH^B 107 25.92 103.84 86.65 26.47 103.75 83.88 26.19 103.79 85.26 2 0 10.82 -999 ? O4 PO4 B 402 >VAL^B 108 25.44 106.68 89.10 26.49 105.64 90.68 25.97 106.16 89.89 3 0 10.89 -999 ? O3 PO4 C 403 >GLY^B 109 25.02 110.42 88.77 25.32 110.00 89.45 25.17 110.21 89.11 1 0 11.51 -999 ? O3 PO4 C 403 >GLU.B 110 26.89 115.31 90.18 27.96 117.08 89.70 27.42 116.20 89.94 2 0 16.01 -999 ? O3 PO4 C 403 >ASN.B 111 22.69 113.96 92.40 21.46 112.65 91.26 22.08 113.30 91.83 2 0 8.89 -999 ? O3 PO4 C 403 >GLY.B 112 24.38 109.70 93.93 23.90 109.88 93.39 24.14 109.79 93.66 1 0 7.66 -999 ? O3 PO4 C 403 >ILE.B 113 19.84 109.20 92.10 19.12 110.43 91.87 19.48 109.81 91.99 3 0 6.11 -999 ? O3 PO4 C 403 >PRO^B 114 20.90 104.04 92.13 21.65 105.75 90.91 21.27 104.90 91.52 3 0 6.96 -999 ? O3 PO4 C 403 >PHE^B 115 21.64 106.64 85.56 23.92 107.79 84.37 22.78 107.22 84.97 3 0 12.49 -999 ? O4 PO4 B 402 >GLU^B 116 20.19 100.04 85.38 18.86 98.40 85.37 19.53 99.22 85.38 2 0 -3.66 -999 ? O4 PO4 B 402s >VAL^B 117 22.41 102.71 80.63 24.41 103.39 80.07 23.41 103.05 80.35 3 0 9.81 -999 ? O4 PO4 B 402 >PRO^B 118 19.63 101.13 77.72 21.43 100.37 78.78 20.53 100.75 78.25 3 0 8.30 -999 ? O3 PO4 B 402 >ILE^B 119 25.01 97.68 76.17 26.41 97.69 76.50 25.71 97.69 76.33 3 0 9.03 -999 ? O3 PO4 B 402 >ALA^B 120 21.81 97.64 72.54 21.60 98.66 71.43 21.70 98.15 71.99 2 0 12.48 -999 ? O3 PO4 B 402 >GLU^B 121 21.37 91.72 70.56 19.90 90.23 70.80 20.64 90.98 70.68 2 0 12.73 -999 ? O3 PO4 B 402 >PHE^B 122 26.70 94.59 69.40 28.57 93.95 71.38 27.64 94.27 70.39 3 0 14.27 -999 ? O3 PO4 B 402 >LEU^B 123 25.06 91.26 64.40 23.41 92.36 63.47 24.24 91.81 63.93 3 0 19.42 -999 ? O3 PO4 B 402 >LEU^B 124 29.52 88.97 67.02 29.57 89.59 69.08 29.55 89.28 68.05 3 0 17.86 -999 ? O3 PO4 B 402 >ALA^B 125 30.09 87.61 62.58 28.88 87.56 61.66 29.48 87.59 62.12 2 0 23.62 -999 ? O3 PO4 B 402 >MET?B 126 33.05 87.16 60.25 34.93 83.25 59.93 33.99 85.21 60.09 2 0 29.01 -999 ? O3 PO4 B 402 >PRO.B 127 35.74 89.26 57.68 33.61 89.53 58.27 34.67 89.40 57.98 3 0 28.89 -999 ? O3 PO4 B 402 >PRO.C 7 20.55 79.79 105.84 20.64 81.74 106.94 20.60 80.77 106.39 3 0 24.50 -999 ? O1 PO4 B 402 >VAL.C 8 24.12 84.18 106.09 26.21 84.01 105.54 25.17 84.09 105.81 3 0 23.09 -999 ? O1 PO4 B 402 >LYS.C 9 23.37 86.74 103.38 19.52 91.38 104.10 21.44 89.06 103.74 2 0 15.48 -999 ? O2 PO4 C 403 >PRO.C 10 23.59 87.05 99.02 25.01 86.99 100.73 24.30 87.02 99.88 3 0 16.43 -999 ? O2 PO4 B 402 >TYR.C 11 25.72 90.77 97.69 27.00 89.40 95.61 26.36 90.09 96.65 3 0 12.85 -999 ? O2 PO4 B 402 >ASP.C 12 24.58 91.57 104.60 23.60 92.50 106.23 24.09 92.04 105.41 2 0 16.52 -999 ? O2 PO4 C 403 >LEU^C 13 27.28 96.72 104.05 28.86 96.64 102.57 28.07 96.68 103.31 3 0 14.46 -999 ? O4 PO4 C 403 >THR^C 14 26.43 96.80 108.62 26.12 95.50 110.33 26.27 96.15 109.48 2 0 17.49 -999 ? O4 PO4 C 403 >VAL^C 15 26.68 100.48 109.53 26.30 101.95 107.97 26.49 101.22 108.75 3 0 13.40 -999 ? O4 PO4 C 403 >SER^C 16 27.42 101.94 112.99 29.58 101.16 113.77 28.50 101.55 113.38 2 0 18.86 -999 ? O4 PO4 C 403 >VAL^C 17 27.86 105.62 113.85 27.07 107.07 112.43 27.46 106.35 113.14 3 0 16.18 -999 ? O4 PO4 C 403 >THR^C 18 29.33 107.32 116.89 30.71 106.29 118.19 30.02 106.80 117.54 2 0 22.18 -999 ? O4 PO4 C 403 >PRO^C 19 26.13 110.16 117.05 28.35 110.28 117.22 27.24 110.22 117.13 3 0 19.80 -999 ? O4 PO4 C 403 >ARG^C 20 34.26 113.14 119.37 35.64 115.82 120.01 34.95 114.48 119.69 2 0 27.92 -999 ? O4 PO4 C 403 >TYR^C 21 28.84 119.18 121.22 28.65 121.97 121.33 28.74 120.58 121.27 3 0 27.47 -999 ? O4 PO4 C 403 >VAL.C 22 32.57 119.46 119.20 33.65 118.86 117.43 33.11 119.16 118.32 3 0 26.53 -999 ? O4 PO4 C 403 >PRO~C 23 33.55 121.20 123.02 32.49 121.86 121.19 33.02 121.53 122.10 3 0 30.35 -999 ? O4 PO4 C 403 >GLU~C 24 37.39 122.06 119.80 36.54 120.38 120.74 36.96 121.22 120.27 2 0 30.69 -999 ? O4 PO4 C 403 >GLN~C 25 34.53 123.05 114.54 35.21 121.25 113.65 34.87 122.15 114.09 2 0 25.86 -999 ? O4 PO4 C 403 >SER~C 26 30.78 125.59 117.57 30.14 123.64 118.91 30.46 124.61 118.24 2 0 27.90 -999 ? O4 PO4 C 403 >ASP.C 27 29.21 129.78 118.77 28.67 131.32 120.12 28.94 130.55 119.45 2 0 33.29 -999 ? O4 PO4 C 403 >PRO.C 28 27.00 126.20 122.50 26.33 127.61 120.91 26.66 126.91 121.70 3 0 30.77 -999 ? O4 PO4 C 403 >SER.C 29 25.02 131.24 121.57 26.89 131.74 123.01 25.96 131.49 122.29 2 0 35.00 -999 ? O4 PO4 C 403 >GLN.C 30 25.66 133.22 115.91 24.90 135.06 116.71 25.28 134.14 116.31 2 0 33.25 -999 ? O1 PO4 C 403 >GLN.C 31 20.81 129.70 118.20 18.82 130.20 117.63 19.81 129.95 117.91 2 0 28.94 -999 ? O1 PO4 C 403 >GLN.C 32 26.48 129.15 114.44 28.03 130.51 113.87 27.25 129.83 114.16 2 0 28.96 -999 ? O4 PO4 C 403 >TYR^C 33 24.28 123.46 118.50 22.99 125.01 120.44 23.63 124.23 119.47 3 0 26.75 -999 ? O4 PO4 C 403 >VAL^C 34 28.92 121.24 115.30 30.61 122.01 114.15 29.76 121.63 114.72 3 0 23.72 -999 ? O4 PO4 C 403 >PHE^C 35 26.78 117.18 116.82 25.13 118.03 118.92 25.96 117.61 117.87 3 0 22.34 -999 ? O4 PO4 C 403 >ALA^C 36 31.68 115.10 114.45 33.08 115.07 115.04 32.38 115.08 114.75 2 0 22.55 -999 ? O4 PO4 C 403 >TYR^C 37 29.12 111.77 111.71 28.65 112.29 108.99 28.89 112.03 110.35 3 0 15.60 -999 ? O4 PO4 C 403 >THR^C 38 32.63 108.34 112.80 34.49 107.65 113.59 33.56 108.00 113.20 2 0 21.09 -999 ? O4 PO4 C 403 >VAL^C 39 31.23 105.57 110.66 29.86 106.03 109.02 30.55 105.80 109.84 3 0 15.70 -999 ? O4 PO4 C 403 >ARG^C 40 33.84 100.98 114.05 35.99 98.88 113.33 34.91 99.93 113.69 2 0 23.54 -999 ? O4 PO4 C 403 >ILE^C 41 30.83 100.62 106.23 30.15 101.37 105.23 30.49 101.00 105.73 3 0 14.58 -999 ? O4 PO4 C 403 >THR^C 42 31.53 96.23 107.97 32.24 95.36 109.84 31.88 95.79 108.90 2 0 20.63 -999 ? O4 PO4 C 403 >ASN^C 43 31.90 93.02 104.37 30.92 91.77 102.92 31.41 92.39 103.64 2 0 19.85 -999 ? O4 PO4 C 403 >THR.C 44 28.60 91.08 107.28 27.32 92.39 108.44 27.96 91.74 107.86 2 0 19.23 -999 ? O4 PO4 C 403 >GLY.C 45 27.74 89.28 104.05 28.51 89.24 104.38 28.12 89.26 104.22 1 0 20.29 -999 ? O2 PO4 B 402 >SER.C 46 29.42 86.22 102.48 27.70 85.02 101.23 28.56 85.62 101.86 2 0 19.19 -999 ? O2 PO4 B 402 >HIS.C 47 29.57 86.38 97.68 29.28 84.33 97.32 29.43 85.35 97.50 3 0 16.66 -999 ? O2 PO4 B 402 >PRO.C 48 34.29 89.80 97.86 32.34 90.53 98.62 33.31 90.16 98.24 3 0 17.59 -999 ? O2 PO4 B 402 >ALA^C 49 30.52 94.41 98.43 29.39 94.39 99.43 29.96 94.40 98.93 2 0 16.07 -999 ? O2 PO4 B 402 >GLN^C 50 32.37 99.57 95.93 33.33 99.67 94.02 32.85 99.62 94.98 2 0 15.42 -999 ? O2 PO4 B 402 >VAL^C 51 29.91 101.39 98.86 29.86 102.10 100.92 29.88 101.75 99.89 3 0 12.30 -999 ? O4 PO4 C 403 >ILE^C 52 28.28 103.25 94.78 29.33 102.89 93.86 28.81 103.07 94.32 3 0 11.90 -999 ? O3 PO4 C 403 >SER^C 53 27.08 106.70 97.09 25.17 106.47 95.62 26.13 106.59 96.36 2 0 7.39 -999 ? O3 PO4 C 403 >ARG^C 54 28.06 110.54 101.67 29.24 112.62 99.76 28.65 111.58 100.72 2 0 11.78 -999 ? O4 PO4 C 403 >HIS^C 55 19.68 110.28 100.60 17.87 111.34 100.77 18.77 110.81 100.68 3 0 -3.81 -999 ? O1 PO4 C 403s >TRP^C 56 25.32 111.59 104.71 24.83 108.94 107.59 25.08 110.27 106.15 3 0 9.67 -999 ? O4 PO4 C 403 >ILE^C 57 17.28 112.52 106.02 15.93 112.32 105.55 16.60 112.42 105.78 3 0 8.02 -999 ? O1 PO4 C 403 >ILE^C 58 20.93 116.08 109.26 22.02 116.89 108.82 21.48 116.48 109.04 3 0 13.64 -999 ? O4 PO4 C 403 >THR^C 59 16.68 116.58 111.15 14.79 115.52 111.15 15.73 116.05 111.15 2 0 14.32 -999 ? O1 PO4 C 403 >ASP.C 60 16.26 121.06 112.78 17.47 122.58 113.53 16.86 121.82 113.15 2 0 20.49 -999 ? O1 PO4 C 403 >GLY.C 61 15.52 119.95 116.94 15.19 120.28 116.20 15.35 120.11 116.57 1 0 21.50 -999 ? O1 PO4 C 403 >GLU.C 62 13.20 124.27 116.34 11.83 124.01 117.93 12.51 124.14 117.13 2 0 25.15 -999 ? O1 PO4 C 403 >GLU.C 63 9.92 117.83 112.19 10.40 115.95 113.01 10.16 116.89 112.60 2 0 17.20 -999 ? O1 PO4 C 403 >ARG.C 64 14.68 124.67 111.64 14.88 126.95 113.67 14.78 125.81 112.65 2 0 23.89 -999 ? O1 PO4 C 403 >VAL^C 65 15.25 118.87 107.51 14.25 117.11 106.71 14.75 117.99 107.11 3 0 12.87 -999 ? O1 PO4 C 403 >GLN^C 66 20.56 120.78 105.62 19.79 122.71 105.10 20.17 121.75 105.36 2 0 16.09 -999 ? O1 PO4 C 403 >GLU^C 67 17.21 115.86 102.57 15.85 114.97 101.24 16.53 115.41 101.90 2 0 7.19 -999 ? O1 PO4 C 403 >VAL^C 68 22.85 115.57 101.41 24.72 116.04 102.43 23.78 115.81 101.92 3 0 10.29 -999 ? O4 PO4 C 403 >ARG^C 69 20.91 111.48 96.88 17.88 111.58 97.33 19.39 111.53 97.11 2 0 -3.98 -999 ? O1 PO4 C 403s >GLY^C 70 26.93 112.53 96.82 26.56 111.82 97.03 26.75 112.17 96.92 1 0 10.10 -999 ? O4 PO4 C 403 >LEU^C 71 29.75 109.80 94.07 28.65 109.36 92.26 29.20 109.58 93.17 3 0 12.19 -999 ? O3 PO4 C 403 >GLY.C 72 31.45 107.85 97.85 30.84 108.30 98.09 31.15 108.08 97.97 1 0 12.75 -999 ? O4 PO4 C 403 >VAL.C 73 32.17 108.33 101.55 31.63 106.34 102.37 31.90 107.33 101.96 3 0 13.31 -999 ? O4 PO4 C 403 >VAL.C 74 34.75 111.03 102.21 36.19 110.63 103.85 35.47 110.83 103.03 3 0 17.42 -999 ? O4 PO4 C 403 >GLY.C 75 36.03 110.41 98.66 35.86 109.83 99.12 35.95 110.12 98.89 1 0 17.53 -999 ? O4 PO4 C 403 >GLN.C 76 38.13 107.00 100.53 39.65 107.14 99.04 38.89 107.07 99.79 2 0 20.83 -999 ? O4 PO4 C 403 >GLN.C 77 33.26 105.30 95.64 32.80 105.36 93.56 33.03 105.33 94.60 2 0 15.27 -999 ? O4 PO4 C 403 >PRO.C 78 34.29 101.77 101.29 35.20 101.47 99.29 34.74 101.62 100.29 3 0 16.86 -999 ? O4 PO4 C 403 >LEU^C 79 35.70 96.86 96.91 35.22 94.87 96.20 35.46 95.87 96.56 3 0 17.64 -999 ? O2 PO4 B 402 >LEU^C 80 33.99 95.85 102.63 34.05 97.65 103.82 34.02 96.75 103.23 3 0 18.78 -999 ? O4 PO4 C 403 >ALA.C 81 35.86 91.73 101.46 37.28 91.18 101.58 36.57 91.45 101.52 2 0 19.80 -999 ? O2 PO4 A 401 >PRO.C 82 34.10 87.84 102.48 34.02 89.94 103.21 34.06 88.89 102.85 3 0 21.91 -999 ? O2 PO4 B 402 >GLY.C 83 34.67 90.60 107.36 34.72 91.18 106.79 34.69 90.89 107.07 1 0 23.97 -999 ? O4 PO4 A 401 >GLU.C 84 38.16 92.91 104.68 39.38 93.46 103.06 38.77 93.18 103.87 2 0 18.00 -999 ? O2 PO4 A 401 >THR^C 85 35.41 97.24 107.49 35.58 97.22 109.70 35.49 97.23 108.60 2 0 21.98 -999 ? O4 PO4 C 403 >PHE^C 86 36.17 102.55 104.53 37.11 105.14 103.93 36.64 103.84 104.23 3 0 18.73 -999 ? O4 PO4 C 403 >GLU^C 87 37.51 103.64 110.65 37.80 103.15 112.70 37.66 103.40 111.67 2 0 23.46 -999 ? O4 PO4 C 403 >TYR^C 88 33.69 108.05 106.68 30.92 108.21 106.16 32.30 108.13 106.42 3 0 15.19 -999 ? O4 PO4 C 403 >THR^C 89 34.77 110.75 110.21 35.64 111.01 112.18 35.21 110.88 111.20 2 0 21.43 -999 ? O4 PO4 C 403 >SER^C 90 32.71 113.73 108.99 32.29 112.84 106.78 32.50 113.29 107.88 2 0 16.35 -999 ? O4 PO4 C 403 >GLY^C 91 30.92 116.69 110.54 30.52 116.35 109.90 30.72 116.52 110.22 1 0 18.98 -999 ? O4 PO4 C 403 >CYH^C 92 27.29 117.77 110.87 24.70 116.78 110.91 26.00 117.27 110.89 2 0 16.08 -999 ? O4 PO4 C 403 >PRO^C 93 25.98 121.56 109.13 26.34 120.73 111.18 26.16 121.15 110.15 3 0 19.09 -999 ? O4 PO4 C 403 >LEU^C 94 22.84 120.90 114.58 22.01 118.94 114.30 22.43 119.92 114.44 3 0 20.02 -999 ? O4 PO4 C 403 >PRO.C 95 19.78 124.44 112.46 21.07 124.40 114.28 20.42 124.42 113.37 3 0 22.03 -999 ? O1 PO4 C 403 >THR.C 96 19.68 123.06 117.65 17.89 122.09 116.89 18.79 122.57 117.27 2 0 22.71 -999 ? O1 PO4 C 403 >PRO.C 97 20.52 122.20 121.87 21.29 121.58 119.87 20.91 121.89 120.87 3 0 26.08 -999 ? O4 PO4 C 403 >ILE^C 98 19.06 117.37 120.36 18.13 117.32 120.99 18.60 117.35 120.68 3 0 23.54 -999 ? O4 PO4 C 403 >GLY^C 99 18.88 116.24 116.04 19.37 115.70 116.48 19.13 115.97 116.26 1 0 18.91 -999 ? O4 PO4 C 403 >THR^C 100 18.88 113.00 114.12 16.85 112.40 114.52 17.87 112.70 114.32 2 0 16.07 -999 ? O4 PO4 C 403 >MET?C 101 20.77 111.75 111.09 24.78 113.06 110.90 22.77 112.41 111.00 2 0 14.19 -999 ? O4 PO4 C 403 >ARG^C 102 15.55 108.87 108.83 13.96 111.47 108.52 14.76 110.17 108.67 2 0 10.43 -999 ? O1 PO4 C 403 >GLY^C 103 20.31 107.79 105.51 20.21 107.12 105.88 20.26 107.46 105.70 1 0 6.25 -999 ? O4 PO4 C 403 >THR^C 104 21.17 105.25 102.87 19.39 104.66 101.81 20.28 104.96 102.34 2 0 -3.44 -999 ? O4 PO4 C 403s >TYR^C 105 26.08 104.04 102.92 27.58 105.46 104.80 26.83 104.75 103.86 3 0 9.43 -999 ? O4 PO4 C 403 >HIS^C 106 22.30 104.51 96.61 20.47 105.46 96.98 21.39 104.98 96.79 3 0 -4.02 -999 ? O3 PO4 C 403s >CYH^C 107 26.02 99.68 97.13 26.21 99.95 99.96 26.12 99.82 98.54 2 0 10.31 -999 ? O4 PO4 C 403 >VAL^C 108 26.85 96.92 94.64 27.59 98.21 93.03 27.22 97.56 93.84 3 0 10.79 -999 ? O2 PO4 B 402 >GLY^C 109 27.77 93.31 95.20 27.98 93.81 94.51 27.88 93.56 94.85 1 0 11.57 -999 ? O2 PO4 B 402 >GLU.C 110 31.29 89.39 94.00 32.70 87.94 94.62 31.99 88.67 94.31 2 0 15.32 -999 ? O2 PO4 B 402 >ASN.C 111 27.30 89.52 91.39 25.63 90.39 92.35 26.47 89.96 91.87 2 0 8.73 -999 ? O2 PO4 B 402 >GLY.C 112 27.62 94.09 90.08 27.14 93.71 90.55 27.38 93.90 90.31 1 0 7.36 -999 ? O2 PO4 B 402 >ILE.C 113 23.06 92.83 91.46 22.89 91.37 91.70 22.97 92.10 91.58 3 0 6.79 -999 ? O2 PO4 B 402 >PRO^C 114 22.08 98.01 91.35 23.23 96.67 92.68 22.66 97.34 92.02 3 0 7.85 -999 ? O2 PO4 B 402 >PHE^C 115 23.06 95.56 97.99 25.48 95.33 99.36 24.27 95.45 98.68 3 0 12.74 -999 ? O2 PO4 C 403 >GLU^C 116 19.44 101.04 98.00 17.74 102.27 97.90 18.59 101.65 97.95 2 0 -3.83 -999 ? O2 PO4 C 403s >VAL^C 117 21.96 99.42 102.97 24.02 99.56 103.67 22.99 99.49 103.32 3 0 9.51 -999 ? O4 PO4 C 403 >PRO^C 118 18.58 100.08 105.71 20.24 101.24 104.81 19.41 100.66 105.26 3 0 8.41 -999 ? O2 PO4 C 403 >ILE^C 119 22.39 105.01 107.71 23.62 105.58 107.42 23.01 105.30 107.57 3 0 9.29 -999 ? O4 PO4 C 403 >ALA^C 120 19.08 103.69 110.97 19.02 102.58 112.02 19.05 103.14 111.49 2 0 13.34 -999 ? O4 PO4 C 403 >GLU^C 121 16.51 109.00 113.12 14.52 109.75 112.94 15.51 109.37 113.03 2 0 14.20 -999 ? O1 PO4 C 403 >PHE^C 122 22.76 108.13 114.25 24.44 109.52 112.50 23.60 108.82 113.38 3 0 14.80 -999 ? O4 PO4 C 403 >LEU^C 123 19.78 111.32 118.46 19.85 110.45 120.43 19.81 110.88 119.45 3 0 20.35 -999 ? O4 PO4 C 403 >LEU^C 124 23.56 114.82 116.77 24.53 114.41 114.89 24.04 114.61 115.83 3 0 18.73 -999 ? O4 PO4 C 403 >ALA^C 125 23.23 115.71 121.29 22.24 114.94 122.14 22.73 115.33 121.71 2 0 24.22 -999 ? O4 PO4 C 403 >MET?C 126 25.50 117.78 123.49 25.51 122.02 123.78 25.51 119.90 123.64 2 0 29.28 -999 ? O4 PO4 C 403 >PRO.C 127 29.11 116.92 125.80 27.03 116.13 125.64 28.07 116.53 125.72 3 0 29.37 -999 ? O4 PO4 C 403 >ARG.C 128 26.67 119.98 131.24 27.34 120.34 134.21 27.01 120.16 132.72 2 0 38.13 -999 ? O4 PO4 C 403 >PRO.D 7 58.15 80.74 77.90 57.96 81.69 75.88 58.05 81.22 76.89 3 0 24.07 -999 ? O2 PO4 A 401 >VAL.D 8 54.52 84.15 76.89 52.43 83.98 77.51 53.47 84.06 77.20 3 0 22.60 -999 ? O2 PO4 A 401 >LYS.D 9 55.33 86.72 79.59 59.84 90.02 79.41 57.59 88.37 79.50 2 0 16.48 -999 ? O1 PO4 D 404 >PRO.D 10 55.17 87.01 83.97 53.74 86.91 82.26 54.46 86.96 83.11 3 0 15.94 -999 ? O2 PO4 A 401 >TYR.D 11 52.97 90.72 85.25 51.60 89.44 87.33 52.29 90.08 86.29 3 0 12.44 -999 ? O2 PO4 A 401 >ASP.D 12 54.13 91.59 78.42 55.14 92.58 76.84 54.63 92.08 77.63 2 0 16.36 -999 ? O1 PO4 D 404 >LEU^D 13 51.35 96.60 78.73 49.77 96.45 80.20 50.56 96.52 79.46 3 0 14.97 -999 ? O1 PO4 D 404 >THR^D 14 52.53 96.72 74.23 52.30 94.92 73.02 52.41 95.82 73.63 2 0 17.70 -999 ? O2 PO4 D 404 >VAL^D 15 51.92 100.38 73.40 52.08 101.87 74.96 52.00 101.12 74.18 3 0 13.61 -999 ? O2 PO4 D 404 >SER^D 16 51.17 101.89 69.99 49.10 100.87 69.25 50.14 101.38 69.62 2 0 18.88 -999 ? O2 PO4 D 404 >VAL^D 17 50.71 105.56 69.11 51.43 107.03 70.54 51.07 106.29 69.82 3 0 16.18 -999 ? O2 PO4 D 404 >THR^D 18 49.25 107.29 66.07 47.85 106.40 64.69 48.55 106.84 65.38 2 0 22.21 -999 ? O2 PO4 D 404 >PRO^D 19 52.23 110.43 65.13 50.14 110.24 65.85 51.18 110.33 65.49 3 0 20.02 -999 ? O2 PO4 D 404 >ARG^D 20 44.81 112.43 63.86 44.13 115.25 62.84 44.47 113.84 63.35 2 0 27.22 -999 ? O2 PO4 D 404 >TYR^D 21 49.99 119.30 61.94 50.14 122.10 61.88 50.07 120.70 61.91 3 0 27.13 -999 ? O2 PO4 D 404 >VAL.D 22 46.12 119.37 63.83 45.06 118.66 65.58 45.59 119.02 64.70 3 0 26.45 -999 ? O2 PO4 D 404 >PRO~D 23 46.28 120.90 59.81 46.06 121.79 61.84 46.17 121.35 60.83 3 0 29.98 -999 ? O2 PO4 D 404 >GLU~D 24 41.18 122.07 61.93 42.05 120.15 62.04 41.62 121.11 61.99 2 0 30.84 -999 ? O2 PO4 D 404 >GLN~D 25 44.50 122.36 67.60 43.66 121.30 69.24 44.08 121.83 68.42 2 0 26.05 -999 ? O2 PO4 D 404 >SER~D 26 48.10 125.39 65.48 48.38 123.54 63.93 48.24 124.47 64.71 2 0 27.94 -999 ? O2 PO4 D 404 >ASP~D 27 49.55 129.86 64.98 50.25 131.56 63.94 49.90 130.71 64.46 2 0 32.65 -999 ? O2 PO4 D 404 >PRO~D 28 51.60 127.11 60.56 52.32 127.71 62.59 51.96 127.41 61.58 3 0 30.69 -999 ? O2 PO4 D 404 >SER~D 29 53.33 131.35 61.77 51.25 131.71 60.60 52.29 131.53 61.18 2 0 34.51 -999 ? O2 PO4 D 404 >GLN~D 30 53.34 133.77 65.93 52.08 134.76 67.34 52.71 134.27 66.63 2 0 32.89 -999 ? O2 PO4 D 404 >GLN~D 31 58.44 128.75 65.50 58.50 130.86 65.24 58.47 129.81 65.37 2 0 29.66 -999 ? O2 PO4 D 404 >GLN.D 32 52.37 128.96 68.90 50.85 130.35 69.42 51.61 129.66 69.16 2 0 28.63 -999 ? O2 PO4 D 404 >TYR^D 33 54.42 123.32 64.71 55.69 124.90 62.79 55.05 124.11 63.75 3 0 26.18 -999 ? O2 PO4 D 404 >VAL^D 34 49.74 121.08 67.75 48.06 121.91 68.85 48.90 121.50 68.30 3 0 23.64 -999 ? O2 PO4 D 404 >PHE^D 35 51.98 116.98 66.20 53.73 117.79 64.17 52.85 117.38 65.18 3 0 21.88 -999 ? O2 PO4 D 404 >ALA^D 36 47.04 114.93 68.42 45.65 115.01 67.81 46.34 114.97 68.12 2 0 22.71 -999 ? O2 PO4 D 404 >TYR^D 37 49.60 111.68 71.42 50.02 112.35 74.11 49.81 112.02 72.77 3 0 15.64 -999 ? O2 PO4 D 404 >THR^D 38 46.14 108.24 70.20 44.26 107.67 69.38 45.20 107.96 69.79 2 0 21.25 -999 ? O2 PO4 D 404 >VAL^D 39 47.52 105.45 72.32 48.90 105.88 73.97 48.21 105.66 73.15 3 0 15.86 -999 ? O2 PO4 D 404 >ARG^D 40 45.00 101.20 68.80 43.98 98.44 69.72 44.49 99.82 69.26 2 0 22.92 -999 ? O2 PO4 D 404 >ILE^D 41 47.74 100.60 76.79 48.33 101.36 77.80 48.03 100.98 77.29 3 0 15.11 -999 ? O2 PO4 D 404 >THR^D 42 47.02 96.21 74.99 46.35 95.31 73.13 46.68 95.76 74.06 2 0 20.93 -999 ? O2 PO4 D 404 >ASN^D 43 46.73 93.02 78.58 47.73 91.75 79.99 47.23 92.39 79.29 2 0 19.61 -999 ? O2 PO4 A 401 >THR.D 44 49.99 91.02 75.66 51.51 92.26 74.70 50.75 91.64 75.18 2 0 19.20 -999 ? O2 PO4 D 404 >GLY.D 45 51.07 89.06 78.77 50.33 89.15 78.50 50.70 89.10 78.64 1 0 19.97 -999 ? O2 PO4 A 401 >SER.D 46 49.15 86.17 80.38 50.71 84.68 81.53 49.93 85.43 80.96 2 0 19.16 -999 ? O2 PO4 A 401 >HIS.D 47 49.40 86.45 85.20 49.66 84.41 85.60 49.53 85.43 85.40 3 0 16.15 -999 ? O2 PO4 A 401 >PRO.D 48 44.48 89.61 85.07 46.40 90.43 84.37 45.44 90.02 84.72 3 0 17.23 -999 ? O2 PO4 A 401 >ALA^D 49 48.14 94.33 84.61 49.30 94.30 83.65 48.72 94.32 84.13 2 0 15.56 -999 ? O2 PO4 A 401 >GLN^D 50 46.13 99.53 86.95 45.29 99.69 88.91 45.71 99.61 87.93 2 0 15.30 -999 ? O2 PO4 A 401 >VAL^D 51 48.65 101.34 84.17 48.83 102.00 82.08 48.74 101.67 83.12 3 0 12.80 -999 ? O3 PO4 D 404 >ILE^D 52 50.34 103.22 88.20 49.30 102.89 89.13 49.82 103.06 88.67 3 0 11.63 -999 ? O3 PO4 D 404 >SER^D 53 51.60 106.68 85.89 53.54 106.39 87.31 52.57 106.54 86.60 2 0 6.86 -999 ? O3 PO4 D 404 >ARG^D 54 50.63 110.39 81.26 49.51 112.63 83.02 50.07 111.51 82.14 2 0 11.76 -999 ? O3 PO4 D 404 >HIS^D 55 59.02 110.21 82.42 60.84 111.25 82.25 59.93 110.73 82.33 3 0 -3.81 -999 ? O2 PO4 D 404s >TRP^D 56 53.24 111.63 78.23 53.78 108.84 75.51 53.51 110.23 76.87 3 0 9.87 -999 ? O2 PO4 D 404 >ILE^D 57 61.39 112.39 77.11 62.72 112.15 77.61 62.05 112.27 77.36 3 0 7.64 -999 ? O2 PO4 D 404 >ILE^D 58 57.63 115.87 73.78 56.57 116.71 74.13 57.10 116.29 73.96 3 0 13.29 -999 ? O2 PO4 D 404 >THR^D 59 61.92 116.29 71.90 63.80 115.26 71.89 62.86 115.77 71.90 2 0 13.97 -999 ? O2 PO4 D 404 >ASP.D 60 62.24 120.75 70.52 61.66 122.43 69.47 61.95 121.59 70.00 2 0 20.36 -999 ? O2 PO4 D 404 >GLY.D 61 62.94 119.82 66.20 63.28 120.12 66.92 63.11 119.97 66.56 1 0 21.04 -999 ? O2 PO4 D 404 >GLU.D 62 65.44 124.08 66.68 66.92 124.01 65.16 66.18 124.05 65.92 2 0 25.23 -999 ? O2 PO4 D 404 >GLU.D 63 68.80 117.79 70.94 68.22 115.87 70.26 68.51 116.83 70.60 2 0 17.04 -999 ? O2 PO4 D 404 >ARG.D 64 65.31 124.49 71.96 64.31 126.25 69.66 64.81 125.37 70.81 2 0 23.54 -999 ? O2 PO4 D 404 >VAL^D 65 63.24 118.95 75.59 64.30 117.16 76.18 63.77 118.06 75.88 3 0 13.34 -999 ? O2 PO4 D 404 >GLN^D 66 59.09 121.28 76.57 58.84 122.60 78.24 58.97 121.94 77.41 2 0 16.29 -999 ? O4 PO4 D 404 >GLU^D 67 60.78 114.84 81.09 62.85 114.89 81.52 61.81 114.86 81.30 2 0 7.59 -999 ? O4 PO4 D 404 >VAL^D 68 55.72 115.49 81.56 53.93 115.89 80.38 54.82 115.69 80.97 3 0 10.43 -999 ? O3 PO4 D 404 >ARG^D 69 57.56 111.47 85.99 60.65 111.41 85.76 59.10 111.44 85.87 2 0 -3.96 -999 ? O3 PO4 D 404s >GLY^D 70 51.69 112.65 86.21 52.05 111.94 85.97 51.87 112.29 86.09 1 0 9.73 -999 ? O3 PO4 D 404 >LEU^D 71 48.79 109.89 88.86 49.86 109.38 90.66 49.32 109.63 89.76 3 0 11.76 -999 ? O3 PO4 D 404 >GLY.D 72 47.25 107.81 85.09 47.79 108.32 84.85 47.52 108.07 84.97 1 0 12.68 -999 ? O3 PO4 D 404 >VAL.D 73 46.37 108.29 81.41 47.03 106.35 80.55 46.70 107.32 80.98 3 0 13.85 -999 ? O3 PO4 D 404 >VAL.D 74 43.72 110.93 80.75 42.26 110.44 79.14 42.99 110.69 79.94 3 0 17.98 -999 ? O3 PO4 D 404 >GLY.D 75 42.59 110.35 84.36 42.72 109.77 83.87 42.66 110.06 84.12 1 0 17.57 -999 ? O3 PO4 D 404 >GLN.D 76 40.60 107.05 82.43 39.07 107.10 83.90 39.83 107.07 83.16 2 0 20.89 -999 ? O3 PO4 D 404 >GLN.D 77 45.67 105.15 87.22 46.02 105.47 89.30 45.85 105.31 88.26 2 0 14.67 -999 ? O3 PO4 D 404 >PRO.D 78 44.26 101.67 81.72 43.39 101.39 83.73 43.83 101.53 82.72 3 0 17.36 -999 ? O3 PO4 D 404 >LEU^D 79 42.86 96.80 86.18 43.23 94.76 86.85 43.05 95.78 86.51 3 0 17.45 -999 ? O2 PO4 A 401 >LEU^D 80 44.63 95.91 80.36 44.55 97.64 79.05 44.59 96.77 79.71 3 0 19.39 -999 ? O2 PO4 D 404 >ALA.D 81 42.87 91.74 81.55 41.48 91.15 81.49 42.18 91.45 81.52 2 0 19.71 -999 ? O2 PO4 B 402 >PRO.D 82 44.47 87.75 80.55 44.65 89.85 79.83 44.56 88.80 80.19 3 0 21.52 -999 ? O2 PO4 A 401 >GLY.D 83 43.84 90.46 75.74 43.86 91.07 76.29 43.85 90.76 76.01 1 0 23.72 -999 ? O2 PO4 B 402 >GLU.D 84 40.35 92.84 78.41 39.17 93.41 80.06 39.76 93.13 79.23 2 0 17.61 -999 ? O2 PO4 B 402 >THR^D 85 43.22 97.08 75.54 43.12 96.87 73.34 43.17 96.97 74.44 2 0 22.43 -999 ? O2 PO4 D 404 >PHE^D 86 42.40 102.42 78.45 41.53 105.05 79.02 41.97 103.73 78.74 3 0 19.44 -999 ? O3 PO4 D 404 >GLU^D 87 41.19 103.41 72.34 40.98 103.45 70.23 41.08 103.43 71.28 2 0 23.68 -999 ? O2 PO4 D 404 >TYR^D 88 44.90 107.88 76.30 47.65 108.03 76.85 46.27 107.95 76.57 3 0 15.77 -999 ? O2 PO4 D 404 >THR^D 89 43.70 110.56 72.56 42.78 110.87 70.63 43.24 110.72 71.59 2 0 22.02 -999 ? O2 PO4 D 404 >SER^D 90 45.78 113.48 73.85 47.38 114.10 75.58 46.58 113.79 74.71 2 0 16.74 -999 ? O2 PO4 D 404 >GLY^D 91 47.61 116.51 72.43 47.96 116.18 73.07 47.78 116.35 72.75 1 0 19.22 -999 ? O2 PO4 D 404 >CYH^D 92 51.23 117.65 72.19 53.88 116.85 72.03 52.55 117.25 72.11 2 0 16.09 -999 ? O2 PO4 D 404 >PRO^D 93 52.67 121.49 73.81 52.35 120.55 71.82 52.51 121.02 72.82 3 0 19.04 -999 ? O2 PO4 D 404 >LEU^D 94 56.01 120.68 68.53 57.06 118.80 68.75 56.54 119.74 68.64 3 0 19.47 -999 ? O2 PO4 D 404 >PRO.D 95 59.45 124.18 69.97 57.56 124.26 68.80 58.50 124.22 69.38 3 0 21.90 -999 ? O2 PO4 D 404 >THR.D 96 58.95 122.98 65.41 60.70 122.04 66.28 59.83 122.51 65.84 2 0 22.30 -999 ? O2 PO4 D 404 >PRO.D 97 58.39 122.14 61.16 57.44 121.54 63.08 57.92 121.84 62.12 3 0 25.57 -999 ? O2 PO4 D 404 >ILE^D 98 59.60 117.23 62.49 60.44 117.35 62.18 60.02 117.29 62.34 3 0 22.87 -999 ? O2 PO4 D 404 >GLY^D 99 59.60 116.14 66.89 59.16 115.60 66.44 59.38 115.87 66.66 1 0 18.34 -999 ? O2 PO4 D 404 >THR^D 100 59.70 112.85 68.77 61.69 112.24 68.23 60.69 112.54 68.50 2 0 15.47 -999 ? O2 PO4 D 404 >MET?D 101 57.79 111.69 71.84 53.71 112.93 72.11 55.75 112.31 71.97 2 0 14.07 -999 ? O2 PO4 D 404 >ARG^D 102 62.97 108.86 74.11 64.52 111.45 74.57 63.74 110.15 74.34 2 0 10.05 -999 ? O2 PO4 D 404 >GLY^D 103 58.29 107.75 77.54 58.30 107.09 77.14 58.29 107.42 77.34 1 0 5.82 -999 ? O2 PO4 D 404 >THR^D 104 57.46 105.19 80.18 59.19 104.45 81.23 58.33 104.82 80.71 2 0 -3.38 -999 ? O2 PO4 D 404s >TYR^D 105 52.55 103.91 80.07 51.07 105.30 78.16 51.81 104.60 79.12 3 0 9.96 -999 ? O2 PO4 D 404 >HIS^D 106 56.30 104.43 86.47 58.13 105.38 86.07 57.22 104.91 86.27 3 0 -3.98 -999 ? O3 PO4 D 404s >CYH^D 107 52.57 99.63 85.79 52.33 99.88 82.98 52.45 99.76 84.39 2 0 10.76 -999 ? O1 PO4 D 404 >VAL^D 108 51.66 96.90 88.29 51.01 98.27 89.84 51.34 97.59 89.07 3 0 10.58 -999 ? O2 PO4 A 401 >GLY^D 109 50.53 93.34 87.75 50.38 93.79 88.45 50.45 93.56 88.10 1 0 11.38 -999 ? O2 PO4 A 401 >GLU.D 110 47.40 89.27 88.88 46.08 87.70 88.39 46.74 88.49 88.63 2 0 15.02 -999 ? O2 PO4 A 401 >ASN.D 111 51.43 89.60 91.57 53.00 90.56 90.51 52.22 90.08 91.04 2 0 8.34 -999 ? O2 PO4 A 401 >GLY.D 112 50.77 94.13 92.96 51.29 93.75 92.50 51.03 93.94 92.73 1 0 7.27 -999 ? O2 PO4 A 401 >ILE.D 113 55.28 92.94 91.60 56.43 92.12 92.09 55.86 92.53 91.85 3 0 5.74 -999 ? O2 PO4 A 401 >PRO^D 114 56.70 97.88 91.71 55.33 96.73 90.40 56.01 97.31 91.06 3 0 7.37 -999 ? O2 PO4 A 401 >PHE^D 115 55.50 95.51 85.12 53.14 95.23 83.64 54.32 95.37 84.38 3 0 12.38 -999 ? O1 PO4 D 404 >GLU^D 116 59.21 101.18 84.89 61.01 102.28 84.87 60.11 101.73 84.88 2 0 -3.34 -999 ? O1 PO4 D 404s >VAL^D 117 56.63 99.33 80.07 54.57 99.48 79.37 55.60 99.41 79.72 3 0 9.69 -999 ? O2 PO4 D 404 >PRO^D 118 59.92 99.86 77.25 58.37 101.12 78.18 59.15 100.49 77.72 3 0 8.42 -999 ? O2 PO4 D 404 >ILE^D 119 56.18 104.93 75.32 55.04 105.58 75.65 55.61 105.25 75.49 3 0 9.09 -999 ? O2 PO4 D 404 >ALA^D 120 59.22 103.54 71.92 59.11 102.48 70.84 59.16 103.01 71.38 2 0 12.88 -999 ? O2 PO4 D 404 >GLU^D 121 62.00 108.80 70.08 63.99 109.49 70.35 62.99 109.15 70.21 2 0 13.06 -999 ? O2 PO4 D 404 >PHE^D 122 55.73 108.12 68.64 54.12 109.63 70.34 54.92 108.87 69.49 3 0 14.61 -999 ? O2 PO4 D 404 >LEU^D 123 58.88 111.14 64.52 59.17 110.12 62.63 59.02 110.63 63.57 3 0 19.60 -999 ? O2 PO4 D 404 >LEU^D 124 55.03 114.64 66.23 54.87 114.18 68.33 54.95 114.41 67.28 3 0 18.11 -999 ? O2 PO4 D 404 >ALA^D 125 55.47 115.49 61.67 56.40 114.72 60.75 55.94 115.10 61.21 2 0 23.72 -999 ? O2 PO4 D 404 >MET?D 126 53.27 117.74 59.56 53.37 122.01 59.39 53.32 119.88 59.47 2 0 28.73 -999 ? O2 PO4 D 404 >PRO.D 127 49.57 116.82 57.46 51.70 116.15 57.41 50.64 116.49 57.43 3 0 28.87 -999 ? O2 PO4 D 404 >ARG.D 128 52.13 121.42 53.28 52.06 120.66 50.31 52.09 121.04 51.79 2 0 36.26 -999 ? O2 PO4 D 404