REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 20-JUN-09 3HXL COMPND UNCHARACTERIZED PROTEIN DSY3957; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: DESULFITOBACTERIUM HAFNIENSE; SOURCE 3 ORGANISM_TAXID: 138119; SOURCE 4 STRAIN: Y51; SOURCE 5 GENE: DSY3957; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI BL21(DE3); SOURCE 7 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)+ MAGIC; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: PET 21-23C AUTHOR F.FOROUHAR,H.NEELY,J.SEETHARAMAN,S.SAHDEV,R.XIAO,C.CICCOSANTI, AUTHOR 2 M.MAGLAQUI,J.K.EVERETT,R.NAIR,T.B.ACTON,B.ROST,G.T.MONTELIONE, AUTHOR 3 J.F.HUNT,L.TONG,NORTHEAST STRUCTURAL GENOMICS CONSORTIUM (NESG) HET MSE A 38 8 HET MSE A 50 8 HET MSE A 68 8 HET MSE A 387 8 >GLY.A 15 7.48 88.31 43.38 7.85 88.32 44.13 7.66 88.31 43.76 1 0 1000.00 -999 ? >VAL.A 16 6.14 85.23 45.15 4.24 85.55 46.18 5.19 85.39 45.66 3 0 1000.00 -999 ? >TYR.A 17 9.79 80.25 44.79 10.66 77.60 44.49 10.22 78.92 44.64 3 0 1000.00 -999 ? >ILE.A 18 4.31 78.96 46.34 3.06 79.35 46.82 3.69 79.15 46.58 3 0 1000.00 -999 ? >ASN.A 19 8.40 75.00 46.73 9.18 75.18 48.69 8.79 75.09 47.71 2 0 1000.00 -999 ? >PHE.A 20 2.96 72.99 47.22 1.45 75.24 46.55 2.21 74.11 46.89 3 0 1000.00 -999 ? >LYS.A 21 6.62 68.94 49.69 11.97 70.61 51.81 9.30 69.77 50.75 2 0 1000.00 -999 ? >SER.A 22 5.07 65.75 51.12 4.45 64.22 49.30 4.76 64.99 50.21 2 0 1000.00 -999 ? >GLU.A 23 5.34 66.49 57.14 7.33 67.20 57.05 6.33 66.84 57.09 2 0 1000.00 -999 ? >PRO.A 24 7.79 61.69 54.74 5.66 62.13 55.21 6.72 61.91 54.98 3 0 1000.00 -999 ? >GLN.A 25 3.01 60.23 60.75 0.95 60.13 61.27 1.98 60.18 61.01 2 0 1000.00 -999 ? >LEU.A 30 3.14 44.00 61.60 2.68 42.64 59.99 2.91 43.32 60.80 3 0 1000.00 -999 ? >GLY.A 31 1.50 45.57 65.72 1.95 44.99 65.39 1.73 45.28 65.56 1 0 1000.00 -999 ? >GLU.A 32 5.90 45.68 67.88 7.57 46.72 68.62 6.74 46.20 68.25 2 0 1000.00 -999 ? >ARG.A 33 1.65 38.77 68.63 -0.44 37.29 70.32 0.60 38.03 69.47 2 0 1000.00 -999 ? >GLY.A 34 4.89 40.52 73.84 4.18 40.76 73.98 4.54 40.64 73.91 1 0 1000.00 -999 ? >ILE^A 35 1.85 43.00 76.54 1.69 44.41 76.74 1.77 43.70 76.64 3 0 1000.00 -999 ? >VAL^A 36 1.46 39.19 79.28 2.49 37.56 80.36 1.98 38.38 79.82 3 0 1000.00 -999 ? >SER^A 37 -0.57 39.88 82.45 -2.24 41.23 83.54 -1.41 40.56 82.99 2 0 1000.00 -999 ? >MET?A 38 -1.01 37.80 85.56 1.70 34.52 86.18 0.34 36.16 85.87 2 0 1000.00 -999 ? >PRO^A 39 -4.60 36.72 87.87 -2.71 37.88 88.18 -3.65 37.30 88.02 3 0 1000.00 -999 ? >LEU^A 40 0.60 36.69 91.56 1.64 35.34 90.24 1.12 36.01 90.90 3 0 1000.00 -999 ? >ILE.A 41 -1.75 35.03 96.17 -2.77 34.40 96.86 -2.26 34.72 96.52 3 0 1000.00 -999 ? >LEU.A 42 2.77 38.81 96.12 3.35 38.76 94.04 3.06 38.79 95.08 3 0 1000.00 -999 ? >SER.A 43 3.92 38.22 100.25 4.44 35.87 100.57 4.18 37.05 100.41 2 0 1000.00 -999 ? >TRP.A 44 7.79 43.90 99.10 7.74 44.87 102.92 7.76 44.39 101.01 3 0 1000.00 -999 ? >GLY.A 45 4.42 44.60 97.00 3.92 44.59 97.63 4.17 44.60 97.32 1 0 1000.00 -999 ? >GLU.A 46 0.78 49.31 95.14 1.23 51.15 94.21 1.00 50.23 94.67 2 0 1000.00 -999 ? >PRO.A 47 -1.97 46.40 98.33 -1.05 45.94 96.35 -1.51 46.17 97.34 3 0 1000.00 -999 ? >GLY.A 48 -4.52 46.15 93.73 -3.81 46.43 93.68 -4.16 46.29 93.71 1 0 1000.00 -999 ? >LYS.A 49 -2.43 48.28 91.40 -4.38 52.62 92.79 -3.41 50.45 92.10 2 0 1000.00 -999 ? >MET?A 50 -1.03 47.11 88.08 -2.03 44.61 85.97 -1.53 45.86 87.02 2 0 1000.00 -999 ? >ILE^A 51 3.38 45.83 89.30 4.07 45.66 90.55 3.73 45.75 89.93 3 0 1000.00 -999 ? >THR^A 52 4.68 46.86 84.96 4.20 48.09 83.26 4.44 47.47 84.11 2 0 1000.00 -999 ? >ILE^A 53 7.94 43.57 85.61 8.38 42.93 86.82 8.16 43.25 86.21 3 0 1000.00 -999 ? >GLU^A 54 9.94 47.22 80.91 8.13 47.02 79.82 9.03 47.12 80.36 2 0 1000.00 -999 ? >ALA.A 55 12.08 41.58 80.97 12.14 40.77 79.67 12.11 41.17 80.32 2 0 1000.00 -999 ? >GLY.A 56 15.47 42.03 82.61 14.81 42.28 83.00 15.14 42.15 82.80 1 0 1000.00 -999 ? >ASP.A 57 12.76 45.14 85.24 12.36 46.64 83.82 12.56 45.89 84.53 2 0 1000.00 -999 ? >ASP.A 58 16.42 45.33 89.36 16.89 44.83 91.36 16.65 45.08 90.36 2 0 1000.00 -999 ? >VAL~A 59 12.29 43.37 90.69 11.75 41.46 89.82 12.02 42.41 90.26 3 0 1000.00 -999 ? >PHE~A 60 15.67 43.37 95.91 16.32 42.94 98.59 15.99 43.15 97.25 3 0 1000.00 -999 ? >PRO~A 61 14.59 47.79 93.31 13.07 46.63 94.43 13.83 47.21 93.87 3 0 1000.00 -999 ? >LYS~A 62 9.12 46.68 93.72 8.17 48.76 87.82 8.64 47.72 90.77 2 0 1000.00 -999 ? >LEU~A 63 8.52 42.00 93.88 7.09 42.06 92.27 7.80 42.03 93.07 3 0 1000.00 -999 ? >GLY~A 64 10.89 42.84 97.89 10.92 42.38 97.25 10.91 42.61 97.57 1 0 1000.00 -999 ? >TYR.A 65 10.62 38.07 97.60 9.31 37.18 99.90 9.96 37.63 98.75 3 0 1000.00 -999 ? >SER.A 66 14.99 38.63 93.96 17.06 37.64 93.17 16.02 38.13 93.56 2 0 1000.00 -999 ? >ILE.A 67 14.50 37.76 89.16 14.14 37.54 88.45 14.32 37.65 88.81 3 0 1000.00 -999 ? >MET?A 68 15.45 34.02 91.68 19.31 34.19 90.23 17.38 34.11 90.96 2 0 1000.00 -999 ? >ASP~A 69 13.36 34.85 96.00 15.03 35.73 96.99 14.19 35.29 96.49 2 0 1000.00 -999 ? >ALA~A 70 11.25 30.86 94.84 11.20 29.71 95.84 11.22 30.29 95.34 2 0 1000.00 -999 ? >GLN~A 71 8.61 33.81 98.29 10.54 33.47 99.12 9.58 33.64 98.71 2 0 1000.00 -999 ? >LEU~A 72 9.68 36.27 92.16 9.32 38.18 93.13 9.50 37.22 92.64 3 0 1000.00 -999 ? >ARG~A 73 9.67 29.23 88.88 12.55 28.19 88.88 11.11 28.71 88.88 2 0 1000.00 -999 ? >LEU~A 74 4.42 32.75 88.69 3.26 31.00 89.25 3.84 31.88 88.97 3 0 1000.00 -999 ? >ILE~A 75 7.47 37.22 88.38 7.25 38.51 88.97 7.36 37.87 88.67 3 0 1000.00 -999 ? >ASN~A 76 11.31 33.75 87.16 13.11 33.11 86.19 12.21 33.43 86.67 2 0 1000.00 -999 ? >GLU~A 77 8.46 29.97 85.55 10.30 29.23 84.78 9.38 29.60 85.17 2 0 1000.00 -999 ? >ALA~A 78 6.26 34.52 82.41 5.26 35.42 83.14 5.76 34.97 82.78 2 0 1000.00 -999 ? >LEU~A 79 9.79 37.75 82.40 8.86 39.70 82.71 9.33 38.73 82.55 3 0 1000.00 -999 ? >LYS.A 80 11.12 33.89 79.80 12.38 28.60 83.14 11.75 31.25 81.47 2 0 1000.00 -999 ? >ARG.A 81 10.15 32.03 74.88 10.11 29.56 73.06 10.13 30.80 73.97 2 0 1000.00 -999 ? >ALA.A 82 7.29 37.83 77.19 6.16 37.92 78.21 6.72 37.87 77.70 2 0 1000.00 -999 ? >LYS.A 83 8.79 41.30 76.94 10.13 38.42 73.56 9.46 39.86 75.25 2 0 1000.00 -999 ? >THR^A 84 6.43 42.96 79.39 6.00 45.04 79.01 6.21 44.00 79.20 2 0 1000.00 -999 ? >LEU^A 85 5.18 40.75 83.38 4.22 39.36 84.75 4.70 40.06 84.07 3 0 1000.00 -999 ? >LEU^A 86 0.26 43.85 82.97 0.39 45.41 81.47 0.32 44.63 82.22 3 0 1000.00 -999 ? >LEU^A 87 2.75 41.87 88.11 3.20 40.50 89.72 2.98 41.18 88.91 3 0 1000.00 -999 ? >TYR^A 88 -3.93 43.14 89.90 -6.03 44.45 91.20 -4.98 43.80 90.55 3 0 1000.00 -999 ? >ARG^A 89 0.66 42.11 96.90 1.43 41.85 99.85 1.05 41.98 98.37 2 0 1000.00 -999 ? >LEU.A 90 -4.97 38.83 94.25 -5.59 37.97 92.37 -5.28 38.40 93.31 3 0 1000.00 -999 ? >ASN.A 91 -3.48 39.13 99.04 -1.44 38.61 98.71 -2.46 38.87 98.87 2 0 1000.00 -999 ? >ALA.A 92 -3.01 43.38 100.65 -4.03 44.44 101.06 -3.52 43.91 100.85 2 0 1000.00 -999 ? >GLY.A 93 -2.18 41.09 103.55 -2.45 41.85 103.58 -2.31 41.47 103.57 1 0 1000.00 -999 ? >THR.A 94 -1.24 42.29 107.04 -2.25 41.69 108.86 -1.75 41.99 107.95 2 0 1000.00 -999 ? >LYS.A 95 1.75 44.53 107.74 0.64 50.17 105.05 1.20 47.35 106.39 2 0 1000.00 -999 ? >ALA.A 96 4.38 43.20 110.12 5.57 42.33 109.74 4.98 42.77 109.93 2 0 1000.00 -999 ? >ALA^A 97 5.57 45.54 112.85 4.40 46.50 113.07 4.98 46.02 112.96 2 0 1000.00 -999 ? >VAL^A 98 7.45 45.92 116.12 9.59 45.47 116.31 8.52 45.69 116.21 3 0 1000.00 -999 ? >THR^A 99 7.66 48.55 118.86 5.96 49.70 119.58 6.81 49.13 119.22 2 0 1000.00 -999 ? >VAL^A 100 10.81 49.44 120.81 12.74 48.63 120.21 11.77 49.04 120.51 3 0 1000.00 -999 ? >GLY.A 101 10.13 52.10 123.42 9.66 51.91 122.74 9.90 52.00 123.08 1 0 1000.00 -999 ? >ASN.A 102 9.07 56.54 121.93 9.22 57.05 123.99 9.15 56.79 122.96 2 0 1000.00 -999 ? >LEU^A 103 10.94 53.72 117.75 11.69 53.83 115.73 11.32 53.78 116.74 3 0 1000.00 -999 ? >THR^A 104 7.24 51.72 116.06 5.12 51.37 116.32 6.18 51.54 116.19 2 0 1000.00 -999 ? >VAL^A 105 8.53 50.21 112.82 10.65 49.86 112.54 9.59 50.03 112.68 3 0 1000.00 -999 ? >THR^A 106 5.93 48.96 110.35 3.88 49.46 110.80 4.90 49.21 110.58 2 0 1000.00 -999 ? >ALA^A 107 6.47 47.13 107.05 6.07 45.69 106.79 6.27 46.41 106.92 2 0 1000.00 -999 ? >LYS.A 108 5.84 49.21 103.92 8.24 52.10 98.81 7.04 50.65 101.36 2 0 1000.00 -999 ? >TRP.A 109 5.52 47.13 99.44 2.74 49.79 98.64 4.13 48.46 99.04 3 0 1000.00 -999 ? >GLY.A 110 1.49 43.80 104.14 1.97 43.72 103.42 1.73 43.76 103.78 1 0 1000.00 -999 ? >GLY~A 111 2.64 40.21 103.79 2.87 40.51 104.54 2.75 40.36 104.16 1 0 1000.00 -999 ? >ALA~A 112 4.76 37.50 105.40 4.65 36.01 105.07 4.70 36.75 105.24 2 0 1000.00 -999 ? >ARG~A 113 10.39 39.30 102.34 13.33 38.74 101.69 11.86 39.02 102.02 2 0 1000.00 -999 ? >GLY~A 114 7.51 41.75 106.61 7.69 40.95 106.70 7.60 41.35 106.66 1 0 1000.00 -999 ? >ASN~A 115 7.72 37.83 109.49 5.63 38.08 109.80 6.68 37.95 109.64 2 0 1000.00 -999 ? >ASP.A 116 12.18 38.42 106.14 11.21 36.60 105.65 11.70 37.51 105.89 2 0 1000.00 -999 ? >ILE^A 117 11.76 43.59 108.31 11.39 44.70 107.44 11.57 44.15 107.87 3 0 1000.00 -999 ? >THR^A 118 14.58 43.16 111.87 15.56 41.53 112.92 15.07 42.35 112.40 2 0 1000.00 -999 ? >LEU^A 119 14.13 47.28 114.24 14.19 49.36 114.83 14.16 48.32 114.53 3 0 1000.00 -999 ? >VAL^A 120 18.63 47.27 115.11 20.35 45.99 114.67 19.49 46.63 114.89 3 0 1000.00 -999 ? >ILE^A 121 18.03 51.00 117.93 16.94 51.97 118.00 17.48 51.48 117.96 3 0 1000.00 -999 ? >GLN^A 122 23.35 48.50 118.05 23.42 47.60 119.98 23.38 48.05 119.01 2 0 1000.00 -999 ? >GLU^A 123 25.67 55.38 121.86 26.40 55.39 123.84 26.03 55.38 122.85 2 0 1000.00 -999 ? >ASN.A 124 26.48 56.89 116.84 27.94 57.35 115.37 27.21 57.12 116.10 2 0 1000.00 -999 ? >ILE.A 125 31.30 53.85 117.55 31.49 52.81 118.57 31.40 53.33 118.06 3 0 1000.00 -999 ? >ASP.A 126 31.79 58.75 115.69 33.20 57.70 114.52 32.50 58.23 115.10 2 0 1000.00 -999 ? >ASP.A 127 28.39 61.40 117.86 27.35 62.93 118.89 27.87 62.16 118.37 2 0 1000.00 -999 ? >GLU.A 128 28.28 60.02 123.88 30.31 60.61 123.67 29.29 60.31 123.78 2 0 1000.00 -999 ? >THR.A 129 24.51 61.37 121.47 25.40 63.33 121.31 24.95 62.35 121.39 2 0 1000.00 -999 ? >LYS.A 130 23.36 59.66 118.27 23.54 64.03 115.30 23.45 61.85 116.79 2 0 1000.00 -999 ? >PHE^A 131 20.32 56.29 119.28 19.81 56.98 121.94 20.07 56.63 120.61 3 0 1000.00 -999 ? >ASP^A 132 23.86 53.23 114.14 25.56 54.49 114.00 24.71 53.86 114.07 2 0 1000.00 -999 ? >VAL^A 133 19.17 52.71 113.22 17.25 53.56 113.77 18.21 53.13 113.50 3 0 1000.00 -999 ? >SER^A 134 19.59 49.84 110.79 22.01 49.87 110.96 20.80 49.85 110.88 2 0 1000.00 -999 ? >THR^A 135 16.98 47.88 108.88 15.22 48.76 107.98 16.10 48.32 108.43 2 0 1000.00 -999 ? >LEU^A 136 18.52 43.42 109.42 20.21 44.04 110.62 19.36 43.73 110.02 3 0 1000.00 -999 ? >VAL^A 137 16.23 41.83 105.86 15.06 42.59 104.19 15.64 42.21 105.03 3 0 1000.00 -999 ? >ASP.A 138 17.19 37.62 104.82 15.31 36.98 104.10 16.25 37.30 104.46 2 0 1000.00 -999 ? >GLY.A 139 20.02 39.32 108.43 19.82 39.72 107.78 19.92 39.52 108.10 1 0 1000.00 -999 ? >ALA^A 140 21.40 41.67 105.78 21.39 41.31 104.29 21.39 41.49 105.04 2 0 1000.00 -999 ? >GLU^A 141 22.47 47.59 107.45 24.06 48.48 108.50 23.26 48.03 107.98 2 0 1000.00 -999 ? >LEU^A 142 18.64 46.64 102.97 18.62 44.72 101.98 18.63 45.68 102.48 3 0 1000.00 -999 ? >ASP^A 143 18.11 51.12 105.25 17.92 53.24 105.42 18.01 52.18 105.34 2 0 1000.00 -999 ? >LYS^A 144 21.35 52.57 108.07 26.34 53.51 109.17 23.85 53.04 108.62 2 0 1000.00 -999 ? >GLN^A 145 18.39 56.16 107.90 16.31 56.60 107.76 17.35 56.38 107.83 2 0 1000.00 -999 ? >THR^A 146 22.33 57.91 112.12 24.46 57.95 112.46 23.39 57.93 112.29 2 0 1000.00 -999 ? >VAL^A 147 19.96 60.19 114.00 18.17 59.21 113.26 19.07 59.70 113.63 3 0 1000.00 -999 ? >SER.A 148 19.50 61.97 117.31 20.66 64.06 116.84 20.08 63.01 117.07 2 0 1000.00 -999 ? >ASP.A 149 15.13 62.08 118.49 15.08 63.82 117.29 15.11 62.95 117.89 2 0 1000.00 -999 ? >ILE.A 150 11.53 58.96 116.85 10.58 57.98 117.29 11.05 58.47 117.07 3 0 1000.00 -999 ? >ALA.A 151 12.00 62.62 114.36 11.95 63.99 115.02 11.98 63.31 114.69 2 0 1000.00 -999 ? >GLY.A 152 15.27 62.45 112.44 14.73 61.86 112.47 15.00 62.16 112.46 1 0 1000.00 -999 ? >LEU.A 153 13.65 57.95 111.72 14.74 56.43 112.79 14.19 57.19 112.25 3 0 1000.00 -999 ? >ALA.A 154 13.11 58.85 107.33 13.99 59.53 106.30 13.55 59.19 106.82 2 0 1000.00 -999 ? >ALA.A 155 11.10 55.99 105.82 9.69 56.09 105.25 10.40 56.04 105.53 2 0 1000.00 -999 ? >ASN.A 156 14.19 52.80 104.22 13.59 51.35 105.66 13.89 52.08 104.94 2 0 1000.00 -999 ? >ASP.A 157 12.93 50.55 99.76 13.82 52.14 98.68 13.37 51.35 99.22 2 0 1000.00 -999 ? >TRP.A 158 14.28 47.53 102.54 12.97 44.03 101.31 13.62 45.78 101.92 3 0 1000.00 -999 ? >VAL^A 159 9.59 50.20 106.63 10.95 49.33 108.09 10.27 49.76 107.36 3 0 1000.00 -999 ? >ILE^A 160 6.33 53.50 107.62 6.32 54.60 106.65 6.33 54.05 107.14 3 0 1000.00 -999 ? >PHE^A 161 11.43 54.65 110.96 13.58 53.12 110.04 12.51 53.89 110.50 3 0 1000.00 -999 ? >SER^A 162 6.30 56.09 113.69 4.94 54.10 114.03 5.62 55.09 113.86 2 0 1000.00 -999 ? >GLY.A 163 6.17 57.49 117.21 6.37 58.05 116.61 6.27 57.77 116.91 1 0 1000.00 -999 ? >THR.A 164 7.66 60.45 119.03 6.33 61.83 120.03 7.00 61.14 119.53 2 0 1000.00 -999 ? >GLY.A 165 10.41 61.25 121.51 10.65 60.96 120.81 10.53 61.10 121.16 1 0 1000.00 -999 ? >ALA.A 166 13.71 59.54 122.22 14.44 59.73 123.54 14.07 59.63 122.88 2 0 1000.00 -999 ? >LEU.A 167 16.02 56.27 119.62 15.63 56.48 117.50 15.83 56.37 118.56 3 0 1000.00 -999 ? >THR.A 168 15.96 53.18 122.80 14.76 52.35 124.40 15.36 52.77 123.60 2 0 1000.00 -999 ? >GLU.A 169 20.98 51.56 122.26 22.89 51.11 123.04 21.94 51.34 122.65 2 0 1000.00 -999 ? >THR^A 170 17.97 47.06 120.72 16.37 46.69 119.29 17.17 46.88 120.01 2 0 1000.00 -999 ? >ALA^A 171 20.30 44.29 119.61 20.84 43.19 120.53 20.57 43.74 120.07 2 0 1000.00 -999 ? >GLY^A 172 17.52 42.92 117.43 17.17 43.17 118.15 17.34 43.04 117.79 1 0 1000.00 -999 ? >ALA^A 173 13.79 43.56 117.23 13.34 44.92 117.75 13.57 44.24 117.49 2 0 1000.00 -999 ? >PRO^A 174 13.63 39.79 115.24 12.57 41.74 115.00 13.10 40.77 115.12 3 0 1000.00 -999 ? >LEU.A 175 8.73 43.58 111.72 9.68 45.43 111.08 9.21 44.51 111.40 3 0 1000.00 -999 ? >ILE.A 176 6.10 39.62 114.85 7.00 40.42 115.74 6.55 40.02 115.29 3 0 1000.00 -999 ? >ASN.A 177 1.70 40.79 113.65 1.51 40.32 115.71 1.61 40.56 114.68 2 0 1000.00 -999 ? >GLY.A 178 2.86 39.94 109.08 2.69 39.22 109.49 2.78 39.58 109.29 1 0 1000.00 -999 ? >SER.A 179 0.90 37.65 106.75 -1.20 37.86 107.95 -0.15 37.76 107.35 2 0 1000.00 -999 ? >ASP.A 180 0.02 36.25 102.25 2.13 36.27 102.12 1.07 36.26 102.18 2 0 1000.00 -999 ? >GLY.A 181 -3.97 36.34 104.48 -3.58 35.98 103.86 -3.78 36.16 104.17 1 0 1000.00 -999 ? >ALA.A 182 -6.71 34.83 102.33 -7.81 34.05 103.03 -7.26 34.44 102.68 2 0 1000.00 -999 ? >VAL.A 183 -7.74 36.21 98.96 -7.18 35.85 96.90 -7.46 36.03 97.93 3 0 1000.00 -999 ? >THR~A 184 -11.38 36.61 97.93 -12.65 38.36 97.96 -12.01 37.49 97.94 2 0 1000.00 -999 ? >ASN~A 185 -13.62 34.53 94.12 -12.72 32.59 94.04 -13.17 33.56 94.08 2 0 1000.00 -999 ? >GLN~A 186 -14.98 41.35 95.03 -16.22 41.60 93.31 -15.60 41.48 94.17 2 0 1000.00 -999 ? >ALA~A 187 -10.16 40.26 94.08 -9.04 39.69 94.95 -9.60 39.98 94.52 2 0 1000.00 -999 ? >TYR~A 188 -9.14 36.24 90.88 -7.06 34.61 91.81 -8.10 35.42 91.34 3 0 1000.00 -999 ? >ILE~A 189 -14.31 40.88 90.25 -15.20 40.40 89.21 -14.75 40.64 89.73 3 0 1000.00 -999 ? >ASP~A 190 -10.41 44.19 91.89 -11.86 44.04 93.43 -11.14 44.11 92.66 2 0 1000.00 -999 ? >TYR~A 191 -6.53 40.68 87.49 -4.89 39.95 85.33 -5.71 40.32 86.41 3 0 1000.00 -999 ? >LEU~A 192 -11.22 40.94 85.18 -11.01 38.83 84.73 -11.12 39.89 84.95 3 0 1000.00 -999 ? >ALA~A 193 -11.49 45.39 85.52 -12.30 45.96 86.68 -11.89 45.67 86.10 2 0 1000.00 -999 ? >ALA~A 194 -8.03 46.91 85.88 -7.13 46.76 87.10 -7.58 46.83 86.49 2 0 1000.00 -999 ? >VAL~A 195 -6.37 44.86 83.15 -6.22 42.78 82.51 -6.30 43.82 82.83 3 0 1000.00 -999 ? >GLU~A 196 -11.55 45.22 79.84 -13.60 45.40 80.24 -12.58 45.31 80.04 2 0 1000.00 -999 ? >ILE.A 197 -8.06 50.13 81.68 -8.71 51.17 82.40 -8.38 50.65 82.04 3 0 1000.00 -999 ? >PHE.A 198 -2.97 48.10 81.68 -2.02 49.55 83.89 -2.50 48.83 82.79 3 0 1000.00 -999 ? >ASP.A 199 -2.53 47.78 75.15 -3.90 49.16 74.30 -3.21 48.47 74.73 2 0 1000.00 -999 ? >PHE.A 200 -3.74 42.38 78.13 -6.40 41.61 78.56 -5.07 42.00 78.35 3 0 1000.00 -999 ? >ASN.A 201 -0.73 39.62 73.75 0.14 41.24 72.70 -0.30 40.43 73.23 2 0 1000.00 -999 ? >THR^A 202 -2.34 37.20 76.99 -0.64 36.13 76.26 -1.49 36.67 76.62 2 0 1000.00 -999 ? >ILE^A 203 -4.81 36.91 80.99 -5.74 37.69 81.70 -5.28 37.30 81.35 3 0 1000.00 -999 ? >ALA^A 204 -2.24 33.61 82.74 -0.75 33.38 83.00 -1.50 33.49 82.87 2 0 1000.00 -999 ? >LEU.A 205 -5.91 31.99 85.29 -7.35 32.13 86.91 -6.63 32.06 86.10 3 0 1000.00 -999 ? >PRO.A 206 -1.15 32.05 88.45 -2.44 30.60 87.37 -1.79 31.32 87.91 3 0 1000.00 -999 ? >SER.A 207 -5.05 28.73 89.72 -7.05 29.49 90.89 -6.05 29.11 90.30 2 0 1000.00 -999 ? >THR.A 208 -6.94 25.43 89.89 -5.87 24.21 91.31 -6.40 24.82 90.60 2 0 1000.00 -999 ? >ASP~A 209 -10.22 28.62 91.48 -12.09 29.05 92.38 -11.15 28.84 91.93 2 0 1000.00 -999 ? >ASP~A 210 -13.71 24.73 88.61 -12.55 22.96 88.59 -13.13 23.84 88.60 2 0 1000.00 -999 ? >ALA~A 211 -15.12 28.99 89.15 -15.60 29.42 90.53 -15.36 29.20 89.84 2 0 1000.00 -999 ? >LEU~A 212 -10.99 31.56 88.97 -10.60 32.95 90.57 -10.79 32.25 89.77 3 0 1000.00 -999 ? >LYS~A 213 -11.59 29.52 85.04 -8.77 24.02 86.43 -10.18 26.77 85.74 2 0 1000.00 -999 ? >ALA~A 214 -15.21 29.93 83.94 -16.43 29.40 84.68 -15.82 29.67 84.31 2 0 1000.00 -999 ? >THR~A 215 -15.11 33.65 84.69 -15.35 34.89 86.45 -15.23 34.27 85.57 2 0 1000.00 -999 ? >PHE~A 216 -9.74 34.35 84.20 -8.39 35.88 86.14 -9.06 35.11 85.17 3 0 1000.00 -999 ? >THR~A 217 -13.32 32.17 79.87 -13.66 30.06 79.45 -13.49 31.11 79.66 2 0 1000.00 -999 ? >ALA~A 218 -16.35 34.48 79.79 -17.40 34.63 80.90 -16.87 34.56 80.35 2 0 1000.00 -999 ? >PHE~A 219 -12.10 38.84 81.10 -10.53 41.15 80.91 -11.31 39.99 81.00 3 0 1000.00 -999 ? >ALA~A 220 -12.08 36.36 77.06 -11.34 35.03 76.92 -11.71 35.70 76.99 2 0 1000.00 -999 ? >LYS~A 221 -15.24 35.91 74.98 -18.06 30.30 76.17 -16.65 33.10 75.57 2 0 1000.00 -999 ? >ARG~A 222 -18.13 41.55 78.67 -15.78 42.83 80.17 -16.96 42.19 79.42 2 0 1000.00 -999 ? >LEU~A 223 -11.99 41.19 75.77 -11.52 42.06 77.70 -11.75 41.63 76.73 3 0 1000.00 -999 ? >ARG~A 224 -10.66 35.94 72.26 -8.95 35.78 69.73 -9.80 35.86 70.99 2 0 1000.00 -999 ? >ASP~A 225 -16.75 37.69 70.22 -15.31 36.23 69.64 -16.03 36.96 69.93 2 0 1000.00 -999 ? >ASP~A 226 -18.82 41.64 73.27 -19.95 39.86 73.25 -19.39 40.75 73.26 2 0 1000.00 -999 ? >GLU~A 227 -15.43 44.17 74.93 -16.79 45.63 75.64 -16.11 44.90 75.28 2 0 1000.00 -999 ? >GLY.A 228 -13.14 43.64 69.43 -12.91 43.68 70.24 -13.02 43.66 69.83 1 0 1000.00 -999 ? >LYS.A 229 -10.20 43.45 71.84 -7.77 45.52 77.27 -8.99 44.48 74.56 2 0 1000.00 -999 ? >LYS.A 230 -8.41 40.29 70.74 -12.60 38.77 67.47 -10.51 39.53 69.11 2 0 1000.00 -999 ? >ILE.A 231 -6.73 39.44 74.96 -7.38 39.55 75.60 -7.05 39.49 75.28 3 0 1000.00 -999 ? >GLN^A 232 -5.81 33.87 72.86 -4.63 32.36 71.90 -5.22 33.12 72.38 2 0 1000.00 -999 ? >VAL^A 233 -6.37 33.62 78.57 -8.47 33.88 79.10 -7.42 33.75 78.84 3 0 1000.00 -999 ? >VAL^A 234 -4.25 30.63 79.57 -2.23 30.33 78.83 -3.24 30.48 79.20 3 0 1000.00 -999 ? >LEU^A 235 -7.34 28.17 82.11 -8.74 29.81 82.17 -8.04 28.99 82.14 3 0 1000.00 -999 ? >GLU^A 236 -3.98 23.63 85.69 -5.34 22.61 86.97 -4.66 23.12 86.33 2 0 1000.00 -999 ? >ASN.A 237 -6.81 20.88 84.01 -5.08 19.66 83.79 -5.95 20.27 83.90 2 0 1000.00 -999 ? >TYR~A 238 -11.70 25.32 82.33 -14.35 26.03 82.91 -13.03 25.68 82.62 3 0 1000.00 -999 ? >PRO~A 239 -10.56 20.05 78.95 -10.58 22.25 78.69 -10.57 21.15 78.82 3 0 1000.00 -999 ? >ALA~A 240 -14.46 22.68 78.71 -15.13 22.52 80.09 -14.80 22.60 79.40 2 0 1000.00 -999 ? >ALA~A 241 -13.96 26.31 77.63 -12.65 27.11 77.77 -13.31 26.71 77.70 2 0 1000.00 -999 ? >ASP~A 242 -15.48 24.28 73.89 -16.01 23.78 71.89 -15.74 24.03 72.89 2 0 1000.00 -999 ? >TYR.A 243 -13.79 31.01 73.32 -13.82 33.64 72.38 -13.81 32.32 72.85 3 0 1000.00 -999 ? >GLU.A 244 -11.22 31.69 69.04 -13.27 31.34 68.65 -12.24 31.51 68.84 2 0 1000.00 -999 ? >GLY.A 245 -9.74 32.63 73.21 -9.75 31.83 73.43 -9.74 32.23 73.32 1 0 1000.00 -999 ? >VAL^A 246 -8.74 30.09 75.86 -10.05 29.77 77.57 -9.40 29.93 76.72 3 0 1000.00 -999 ? >ILE^A 247 -4.23 28.41 75.77 -3.08 28.61 75.00 -3.66 28.51 75.39 3 0 1000.00 -999 ? >SER^A 248 -5.78 24.96 78.50 -7.13 23.30 79.68 -6.45 24.13 79.09 2 0 1000.00 -999 ? >VAL^A 249 -2.48 23.59 79.86 -0.67 24.69 80.33 -1.58 24.14 80.09 3 0 1000.00 -999 ? >LYS.A 250 -2.86 19.93 80.88 -5.89 15.45 80.31 -4.38 17.69 80.60 2 0 1000.00 -999 ? >ASN.A 251 1.12 17.74 81.97 2.10 17.86 80.07 1.61 17.80 81.02 2 0 1000.00 -999 ? >GLY^A 252 3.56 20.68 83.94 3.69 19.96 83.52 3.62 20.32 83.73 1 0 1000.00 -999 ? >VAL^A 253 7.29 20.26 83.57 7.48 21.99 82.26 7.38 21.13 82.92 3 0 1000.00 -999 ? >VAL^A 254 10.46 19.43 85.44 10.82 17.48 86.32 10.64 18.46 85.88 3 0 1000.00 -999 ? >LEU^A 255 13.05 23.40 86.18 11.63 24.96 85.71 12.34 24.18 85.94 3 0 1000.00 -999 ? >ALA.A 256 16.91 21.53 85.10 17.86 22.31 84.19 17.39 21.92 84.64 2 0 1000.00 -999 ? >ASP.A 257 17.06 24.06 89.23 15.03 24.52 89.53 16.04 24.29 89.38 2 0 1000.00 -999 ? >GLY.A 258 14.94 19.81 89.77 14.62 20.51 89.56 14.78 20.16 89.66 1 0 1000.00 -999 ? >THR.A 259 11.91 22.08 90.22 11.69 24.23 90.50 11.80 23.16 90.36 2 0 1000.00 -999 ? >ILE^A 260 8.05 19.19 90.09 8.43 18.43 90.27 8.24 18.81 90.18 3 0 1000.00 -999 ? >LEU^A 261 6.37 23.98 87.01 7.67 25.69 87.30 7.02 24.83 87.16 3 0 1000.00 -999 ? >THR~A 262 2.32 22.03 88.05 1.47 22.76 89.87 1.90 22.40 88.96 2 0 1000.00 -999 ? >ALA~A 263 0.03 22.71 85.10 -1.19 21.89 84.71 -0.58 22.30 84.90 2 0 1000.00 -999 ? >ALA~A 264 -1.31 25.73 86.99 -1.87 25.71 88.41 -1.59 25.72 87.70 2 0 1000.00 -999 ? >GLN~A 265 3.07 26.45 89.72 4.67 25.56 90.78 3.87 26.00 90.25 2 0 1000.00 -999 ? >ALA~A 266 2.98 26.25 83.75 2.84 24.85 83.15 2.91 25.55 83.45 2 0 1000.00 -999 ? >THR~A 267 0.30 28.71 82.58 -1.37 28.76 83.99 -0.53 28.73 83.28 2 0 1000.00 -999 ? >ALA~A 268 2.81 31.49 83.33 3.68 31.57 84.59 3.25 31.53 83.96 2 0 1000.00 -999 ? >TRP~A 269 8.42 29.57 79.51 7.06 27.55 76.42 7.74 28.56 77.97 3 0 1000.00 -999 ? >VAL~A 270 2.64 29.35 78.23 1.34 27.62 77.95 1.99 28.49 78.09 3 0 1000.00 -999 ? >ALA~A 271 1.04 32.81 78.48 0.42 33.39 79.75 0.73 33.10 79.12 2 0 1000.00 -999 ? >GLY~A 272 4.41 34.53 78.16 4.09 33.92 77.68 4.25 34.22 77.92 1 0 1000.00 -999 ? >ALA~A 273 5.39 32.35 75.20 5.59 30.83 75.27 5.49 31.59 75.24 2 0 1000.00 -999 ? >THR~A 274 2.07 32.93 73.47 0.08 32.09 73.72 1.07 32.51 73.60 2 0 1000.00 -999 ? >ALA~A 275 2.31 36.69 74.01 2.32 37.36 75.37 2.31 37.02 74.69 2 0 1000.00 -999 ? >GLY~A 276 5.94 36.72 72.85 5.37 36.30 72.48 5.65 36.51 72.67 1 0 1000.00 -999 ? >ALA~A 277 5.27 34.56 69.79 4.36 33.32 69.77 4.82 33.94 69.78 2 0 1000.00 -999 ? >ARG.A 278 8.81 37.19 65.21 10.83 38.32 67.22 9.82 37.75 66.22 2 0 1000.00 -999 ? >VAL.A 279 2.26 36.23 64.05 1.76 38.23 63.35 2.01 37.23 63.70 3 0 1000.00 -999 ? >ASN.A 280 5.40 34.51 60.91 7.12 35.41 61.79 6.26 34.96 61.35 2 0 1000.00 -999 ? >GLU.A 281 7.63 33.16 65.27 8.92 33.93 66.78 8.27 33.54 66.02 2 0 1000.00 -999 ? >SER.A 282 4.04 28.54 66.29 3.09 26.32 66.02 3.56 27.43 66.15 2 0 1000.00 -999 ? >LEU.A 283 4.25 27.35 70.99 4.50 29.18 72.12 4.38 28.26 71.55 3 0 1000.00 -999 ? >THR.A 284 4.57 23.51 68.33 3.20 22.51 66.98 3.89 23.01 67.65 2 0 1000.00 -999 ? >TYR.A 285 7.84 19.19 68.14 7.58 16.42 68.46 7.71 17.81 68.30 3 0 1000.00 -999 ? >GLN.A 286 8.75 26.50 69.58 8.94 28.61 69.77 8.84 27.56 69.68 2 0 1000.00 -999 ? >GLY.A 287 10.79 23.41 74.24 10.58 24.19 74.10 10.68 23.80 74.17 1 0 1000.00 -999 ? >TYR.A 288 8.60 24.98 79.86 7.96 26.47 82.15 8.28 25.72 81.00 3 0 1000.00 -999 ? >ASP.A 289 12.90 28.50 78.41 12.31 29.27 76.54 12.61 28.88 77.48 2 0 1000.00 -999 ? >GLU.A 290 15.33 25.96 83.72 15.10 27.43 85.24 15.21 26.69 84.48 2 0 1000.00 -999 ? >ALA^A 291 12.70 22.14 81.28 11.25 22.14 80.85 11.98 22.14 81.07 2 0 1000.00 -999 ? >VAL^A 292 14.14 18.65 80.98 15.72 18.81 82.48 14.93 18.73 81.73 3 0 1000.00 -999 ? >ASP^A 293 11.41 15.52 82.62 10.70 13.53 82.33 11.06 14.52 82.47 2 0 1000.00 -999 ? >VAL^A 294 7.28 16.74 81.78 6.64 16.14 79.76 6.96 16.44 80.77 3 0 1000.00 -999 ? >ALA^A 295 4.95 15.88 84.67 5.65 16.24 85.98 5.30 16.06 85.32 2 0 1000.00 -999 ? >PRO.A 296 0.64 13.98 84.46 2.78 14.55 84.41 1.71 14.26 84.44 3 0 1000.00 -999 ? >ARG.A 297 7.55 10.68 81.02 10.52 10.42 80.38 9.04 10.55 80.70 2 0 1000.00 -999 ? >TYR.A 298 -0.18 12.50 79.21 -1.01 14.51 80.97 -0.60 13.50 80.09 3 0 1000.00 -999 ? >THR~A 299 0.98 7.44 76.48 -0.39 6.03 77.37 0.30 6.74 76.93 2 0 1000.00 -999 ? >ASN~A 300 0.98 6.91 71.64 0.44 7.49 69.65 0.71 7.20 70.64 2 0 1000.00 -999 ? >ALA~A 301 -3.22 7.18 73.14 -3.83 5.87 73.65 -3.52 6.53 73.40 2 0 1000.00 -999 ? >GLN~A 302 -3.12 8.30 78.11 -2.15 8.25 80.00 -2.64 8.27 79.06 2 0 1000.00 -999 ? >ILE~A 303 -0.40 12.33 73.38 0.96 12.79 73.27 0.28 12.56 73.33 3 0 1000.00 -999 ? >ILE~A 304 -4.27 10.57 70.22 -4.19 9.83 68.99 -4.23 10.20 69.60 3 0 1000.00 -999 ? >ALA~A 305 -7.18 11.95 73.29 -7.46 10.98 74.43 -7.32 11.47 73.86 2 0 1000.00 -999 ? >ALA~A 306 -5.89 15.12 74.95 -4.58 15.22 75.73 -5.24 15.17 75.34 2 0 1000.00 -999 ? >LEU~A 307 -4.30 16.41 70.54 -2.17 16.79 70.42 -3.24 16.60 70.48 3 0 1000.00 -999 ? >GLN~A 308 -10.54 14.24 69.70 -11.20 12.22 69.60 -10.87 13.23 69.65 2 0 1000.00 -999 ? >ALA~A 309 -10.01 17.35 73.61 -9.80 16.72 74.99 -9.90 17.04 74.30 2 0 1000.00 -999 ? >GLY.A 310 -8.31 20.69 72.85 -8.01 20.19 73.41 -8.16 20.44 73.13 1 0 1000.00 -999 ? >GLU.A 311 -6.88 18.93 76.93 -6.78 17.69 78.63 -6.83 18.31 77.78 2 0 1000.00 -999 ? >PHE.A 312 -0.76 24.37 75.32 1.70 25.53 74.61 0.47 24.95 74.97 3 0 1000.00 -999 ? >LEU.A 313 -0.28 18.33 76.82 -0.42 16.73 75.37 -0.35 17.53 76.09 3 0 1000.00 -999 ? >PHE^A 314 4.69 21.09 78.33 4.20 23.83 78.63 4.44 22.46 78.48 3 0 1000.00 -999 ? >THR^A 315 5.80 15.83 75.84 4.92 14.61 74.28 5.36 15.22 75.06 2 0 1000.00 -999 ? >ALA^A 316 9.27 14.73 76.94 9.55 13.86 78.17 9.41 14.29 77.55 2 0 1000.00 -999 ? >SER^A 317 11.87 14.22 74.21 11.99 14.37 71.78 11.93 14.29 72.99 2 0 1000.00 -999 ? >ASP.A 318 16.02 14.94 72.82 18.10 15.25 72.54 17.06 15.09 72.68 2 0 1000.00 -999 ? >ASN.A 319 17.23 15.73 78.06 18.13 13.82 78.33 17.68 14.77 78.19 2 0 1000.00 -999 ? >GLN^A 320 15.15 19.46 75.32 15.53 20.67 73.60 15.34 20.06 74.46 2 0 1000.00 -999 ? >ALA^A 321 9.69 19.33 77.45 9.26 20.04 78.73 9.48 19.68 78.09 2 0 1000.00 -999 ? >LEU^A 322 8.67 19.23 72.77 10.76 18.92 72.32 9.72 19.07 72.54 3 0 1000.00 -999 ? >VAL^A 323 4.90 21.61 73.26 4.11 23.65 73.12 4.51 22.63 73.19 3 0 1000.00 -999 ? >GLU.A 324 1.41 16.73 71.40 2.87 15.31 70.77 2.14 16.02 71.09 2 0 1000.00 -999 ? >GLN.A 325 -0.11 19.24 68.10 -1.75 18.50 66.96 -0.93 18.87 67.53 2 0 1000.00 -999 ? >ASP.A 326 1.26 25.83 69.27 1.02 27.83 69.90 1.14 26.83 69.58 2 0 1000.00 -999 ? >ILE.A 327 -4.14 23.39 69.84 -4.14 21.98 69.68 -4.14 22.68 69.76 3 0 1000.00 -999 ? >ASN.A 328 -6.85 27.78 71.70 -7.77 27.80 69.78 -7.31 27.79 70.74 2 0 1000.00 -999 ? >THR.A 329 -9.45 24.77 73.54 -9.92 25.81 75.35 -9.68 25.29 74.45 2 0 1000.00 -999 ? >LEU.A 330 -11.57 26.19 69.37 -13.20 26.71 68.04 -12.39 26.45 68.70 3 0 1000.00 -999 ? >THR.A 331 -12.99 21.70 69.50 -12.80 20.66 71.40 -12.90 21.18 70.45 2 0 1000.00 -999 ? >SER.A 332 -16.56 22.33 68.31 -17.78 22.19 70.40 -17.17 22.26 69.35 2 0 1000.00 -999 ? >PHE.A 333 -13.29 22.42 64.74 -10.94 22.09 66.23 -12.12 22.26 65.48 3 0 1000.00 -999 ? >THR.A 334 -18.27 24.60 62.32 -19.11 26.13 63.59 -18.69 25.37 62.95 2 0 1000.00 -999 ? >ALA.A 335 -18.40 25.63 58.68 -19.66 25.72 57.84 -19.03 25.67 58.26 2 0 1000.00 -999 ? >ASP.A 336 -18.74 30.21 60.21 -20.28 30.63 58.83 -19.51 30.42 59.52 2 0 1000.00 -999 ? >LYS.A 337 -15.07 28.36 62.28 -15.85 29.67 68.07 -15.46 29.02 65.17 2 0 1000.00 -999 ? >GLY~A 338 -12.98 25.41 61.16 -12.74 25.89 61.71 -12.86 25.65 61.44 1 0 1000.00 -999 ? >LYS~A 339 -10.16 23.46 62.78 -7.24 19.33 58.97 -8.70 21.39 60.88 2 0 1000.00 -999 ? >GLN~A 340 -8.96 27.62 60.05 -10.29 26.48 58.83 -9.62 27.05 59.44 2 0 1000.00 -999 ? >PHE~A 341 -10.97 29.79 63.66 -11.74 31.68 61.74 -11.35 30.74 62.70 3 0 1000.00 -999 ? >ALA~A 342 -7.68 25.88 67.06 -7.99 24.39 67.05 -7.84 25.13 67.06 2 0 1000.00 -999 ? >LYS~A 343 -4.10 26.77 66.09 -3.20 23.35 60.77 -3.65 25.06 63.43 2 0 1000.00 -999 ? >ASN~A 344 -1.92 29.45 69.48 -3.15 28.64 71.02 -2.54 29.04 70.25 2 0 1000.00 -999 ? >ARG~A 345 2.25 30.47 62.65 3.63 28.01 61.48 2.94 29.24 62.07 2 0 1000.00 -999 ? >VAL~A 346 -3.72 31.28 63.23 -5.06 29.99 62.08 -4.39 30.63 62.65 3 0 1000.00 -999 ? >ILE~A 347 -5.51 32.68 67.55 -6.93 32.84 67.61 -6.22 32.76 67.58 3 0 1000.00 -999 ? >ARG~A 348 1.16 34.43 68.15 1.31 31.45 68.89 1.23 32.94 68.52 2 0 1000.00 -999 ? >VAL~A 349 -2.38 36.39 62.62 -2.65 35.34 60.73 -2.52 35.87 61.68 3 0 1000.00 -999 ? >LEU~A 350 -7.21 35.92 62.93 -7.85 34.72 61.24 -7.53 35.32 62.09 3 0 1000.00 -999 ? >ASP~A 351 -5.46 38.41 67.43 -6.78 36.99 68.31 -6.12 37.70 67.87 2 0 1000.00 -999 ? >GLY~A 352 -3.16 40.92 64.44 -3.96 40.80 64.17 -3.56 40.86 64.30 1 0 1000.00 -999 ? >ILE~A 353 -6.06 40.78 60.53 -6.35 40.25 59.22 -6.20 40.52 59.87 3 0 1000.00 -999 ? >ASN~A 354 -8.82 41.87 64.88 -10.34 42.89 65.96 -9.58 42.38 65.42 2 0 1000.00 -999 ? >ASN~A 355 -5.15 44.20 67.35 -6.19 43.06 68.83 -5.67 43.63 68.09 2 0 1000.00 -999 ? >ASP~A 356 -2.97 45.73 62.72 -1.36 44.79 63.73 -2.17 45.26 63.23 2 0 1000.00 -999 ? >PHE~A 357 -7.49 45.77 59.55 -6.70 44.56 57.16 -7.10 45.17 58.36 3 0 1000.00 -999 ? >VAL~A 358 -8.82 48.84 64.36 -10.00 48.11 66.05 -9.41 48.48 65.21 3 0 1000.00 -999 ? >ARG~A 359 -2.14 50.57 66.76 -0.54 49.65 64.31 -1.34 50.11 65.54 2 0 1000.00 -999 ? >ILE~A 360 -4.52 51.04 60.47 -3.17 51.42 60.29 -3.85 51.23 60.38 3 0 1000.00 -999 ? >PHE~A 361 -9.39 50.89 59.69 -8.94 48.74 57.97 -9.16 49.81 58.83 3 0 1000.00 -999 ? >SER~A 362 -9.17 54.74 64.08 -10.29 53.03 65.40 -9.73 53.89 64.74 2 0 1000.00 -999 ? >LYS~A 363 -5.93 56.72 63.85 -3.07 58.72 67.46 -4.50 57.72 65.65 2 0 1000.00 -999 ? >PHE~A 364 -3.02 56.46 60.21 -0.80 55.75 61.75 -1.91 56.10 60.98 3 0 1000.00 -999 ? >TYR~A 365 -8.41 55.76 57.20 -6.75 55.05 55.07 -7.58 55.40 56.13 3 0 1000.00 -999 ? >SER.A 370 -15.33 60.00 53.65 -15.32 62.43 53.53 -15.32 61.21 53.59 2 0 1000.00 -999 ? >ASN.A 371 -18.49 56.45 52.73 -19.32 54.84 51.59 -18.90 55.65 52.16 2 0 1000.00 -999 ? >ASN~A 372 -16.37 59.41 48.18 -14.60 60.16 49.10 -15.49 59.78 48.64 2 0 1000.00 -999 ? >ALA~A 373 -14.65 56.42 45.52 -14.79 56.87 44.07 -14.72 56.64 44.79 2 0 1000.00 -999 ? >ASP~A 374 -10.88 59.38 46.26 -10.93 59.94 44.24 -10.90 59.66 45.25 2 0 1000.00 -999 ? >GLY~A 375 -11.65 57.41 50.18 -11.69 56.85 49.55 -11.67 57.13 49.86 1 0 1000.00 -999 ? >ARG~A 376 -16.23 53.09 49.04 -18.01 54.09 46.75 -17.12 53.59 47.90 2 0 1000.00 -999 ? >ASN~A 377 -9.38 54.18 45.91 -10.68 53.52 44.35 -10.03 53.85 45.13 2 0 1000.00 -999 ? >LEU~A 378 -7.09 56.16 50.22 -5.33 57.26 50.79 -6.21 56.71 50.51 3 0 1000.00 -999 ? >LEU~A 379 -9.73 52.42 52.94 -10.39 51.45 54.74 -10.06 51.94 53.84 3 0 1000.00 -999 ? >LYS~A 380 -8.07 49.52 50.02 -9.98 46.90 44.56 -9.02 48.21 47.29 2 0 1000.00 -999 ? >SER~A 381 -4.48 50.42 49.14 -2.62 51.81 48.42 -3.55 51.12 48.78 2 0 1000.00 -999 ? >GLU~A 382 -3.60 53.06 53.44 -1.52 53.37 53.17 -2.56 53.21 53.30 2 0 1000.00 -999 ? >CYH~A 383 -4.97 47.20 53.51 -7.43 47.80 54.64 -6.20 47.50 54.08 2 0 1000.00 -999 ? >ILE~A 384 -3.42 46.09 49.04 -3.86 44.90 48.33 -3.64 45.49 48.68 3 0 1000.00 -999 ? >ASN~A 385 0.41 48.42 51.81 0.40 49.54 50.00 0.41 48.98 50.91 2 0 1000.00 -999 ? >TYR~A 386 -1.95 45.12 57.25 -1.97 43.63 59.62 -1.96 44.37 58.43 3 0 1000.00 -999 ? >MET?A 387 -1.56 42.14 53.73 -4.37 41.01 55.17 -2.97 41.58 54.45 2 0 1000.00 -999 ? >ASN~A 388 1.92 43.19 50.47 0.75 43.03 48.70 1.34 43.11 49.59 2 0 1000.00 -999 ? >THR~A 389 3.63 42.82 54.66 4.06 44.58 55.84 3.84 43.70 55.25 2 0 1000.00 -999 ? >LEU~A 390 0.62 39.52 56.63 -0.40 39.96 58.48 0.11 39.74 57.55 3 0 1000.00 -999 ? >GLN~A 391 2.69 36.76 50.92 1.54 36.87 49.13 2.11 36.81 50.03 2 0 1000.00 -999 ? >ASP~A 392 6.96 40.46 53.19 6.41 41.39 51.38 6.68 40.92 52.29 2 0 1000.00 -999 ? >ILE~A 393 6.71 38.56 58.10 5.97 39.52 58.83 6.34 39.04 58.47 3 0 1000.00 -999 ? >ASP.A 394 6.68 33.48 56.05 8.13 33.65 54.51 7.40 33.57 55.28 2 0 1000.00 -999 ? >ALA.A 395 2.47 35.00 58.15 2.10 36.34 58.78 2.28 35.67 58.46 2 0 1000.00 -999 ? >ILE.A 396 -1.00 35.44 54.97 -1.54 36.76 55.05 -1.27 36.10 55.01 3 0 1000.00 -999 ? >LYS.A 397 0.49 32.99 51.73 -1.48 27.98 52.13 -0.50 30.49 51.93 2 0 1000.00 -999 ? >ASN.A 398 -1.92 31.84 48.22 -0.80 30.03 48.33 -1.36 30.94 48.28 2 0 1000.00 -999 ? >PHE.A 399 -2.60 38.89 49.97 -4.03 41.30 49.83 -3.32 40.10 49.90 3 0 1000.00 -999 ? >ASP.A 400 -3.69 37.60 44.38 -3.24 38.36 42.46 -3.46 37.98 43.42 2 0 1000.00 -999 ? >GLY.A 401 -3.73 42.13 46.05 -3.86 41.68 45.38 -3.79 41.90 45.71 1 0 1000.00 -999 ? >GLN.A 402 -3.44 42.66 40.91 -2.61 42.22 39.01 -3.02 42.44 39.96 2 0 1000.00 -999 ? >THR.A 403 -8.29 40.19 43.75 -8.46 38.16 43.03 -8.38 39.18 43.39 2 0 1000.00 -999 ? >ASP.A 404 -6.85 38.44 47.97 -6.49 36.61 46.96 -6.67 37.53 47.46 2 0 1000.00 -999 ? >LEU^A 405 -8.17 43.05 49.64 -8.05 44.58 51.16 -8.11 43.82 50.40 3 0 1000.00 -999 ? >THR^A 406 -12.11 44.89 47.93 -13.33 43.42 46.92 -12.72 44.15 47.42 2 0 1000.00 -999 ? >VAL^A 407 -13.90 47.90 49.45 -12.69 49.27 50.64 -13.29 48.58 50.05 3 0 1000.00 -999 ? >GLN^A 408 -18.19 46.90 47.20 -16.98 45.20 47.59 -17.59 46.05 47.40 2 0 1000.00 -999 ? >SER.A 409 -19.93 51.41 50.27 -21.45 53.30 50.25 -20.69 52.36 50.26 2 0 1000.00 -999 ? >ASP.A 412 -24.94 52.88 56.14 -25.63 54.19 57.64 -25.28 53.53 56.89 2 0 1000.00 -999 ? >VAL.A 413 -24.23 56.56 53.49 -24.64 58.67 53.95 -24.43 57.62 53.72 3 0 1000.00 -999 ? >ASP.A 414 -21.22 57.72 56.93 -22.59 57.28 58.48 -21.91 57.50 57.71 2 0 1000.00 -999 ? >ALA^A 415 -20.53 52.92 56.10 -21.72 52.00 56.35 -21.12 52.46 56.22 2 0 1000.00 -999 ? >VAL^A 416 -17.54 51.25 54.47 -15.78 52.40 53.89 -16.66 51.83 54.18 3 0 1000.00 -999 ? >TYR^A 417 -19.68 46.89 54.44 -21.82 47.16 56.24 -20.75 47.02 55.34 3 0 1000.00 -999 ? >ILE^A 418 -12.75 46.14 54.04 -11.57 46.93 54.15 -12.16 46.53 54.10 3 0 1000.00 -999 ? >GLU^A 419 -16.36 41.75 51.73 -17.81 40.82 50.49 -17.08 41.28 51.11 2 0 1000.00 -999 ? >ALA^A 420 -10.61 40.06 51.92 -9.51 40.83 52.63 -10.06 40.44 52.28 2 0 1000.00 -999 ? >TYR^A 421 -10.74 35.35 50.26 -13.38 34.65 49.71 -12.06 35.00 49.98 3 0 1000.00 -999 ? >ALA^A 422 -6.25 35.70 54.06 -6.19 36.38 55.41 -6.22 36.04 54.74 2 0 1000.00 -999 ? >TRP.A 423 -4.46 29.40 53.11 -5.78 28.71 49.47 -5.12 29.06 51.29 3 0 1000.00 -999 ? >PRO.A 424 -4.60 31.90 58.19 -3.06 31.70 56.60 -3.83 31.80 57.39 3 0 1000.00 -999 ? >VAL.A 425 0.67 29.63 56.44 2.34 30.78 57.21 1.51 30.20 56.82 3 0 1000.00 -999 ? >ASP.A 426 -0.05 26.91 60.33 -1.03 28.45 61.41 -0.54 27.68 60.87 2 0 1000.00 -999 ? >SER.A 427 -3.73 26.33 57.07 -5.98 27.25 57.30 -4.86 26.79 57.19 2 0 1000.00 -999 ? >ILE.A 428 -4.52 23.35 53.33 -4.34 22.66 54.62 -4.43 23.01 53.97 3 0 1000.00 -999 ? >GLU.A 429 -10.40 26.54 54.30 -11.80 25.34 55.34 -11.10 25.94 54.82 2 0 1000.00 -999 ? >LYS.A 430 -8.48 30.51 53.03 -10.76 31.86 47.74 -9.62 31.18 50.39 2 0 1000.00 -999 ? >ILE^A 431 -9.37 32.93 57.00 -9.20 32.69 58.42 -9.29 32.81 57.71 3 0 1000.00 -999 ? >TYR^A 432 -15.16 36.11 54.39 -16.86 38.30 53.99 -16.01 37.20 54.19 3 0 1000.00 -999 ? >VAL^A 433 -12.23 38.69 56.53 -10.25 39.28 57.21 -11.24 38.98 56.87 3 0 1000.00 -999 ? >ARG^A 434 -18.96 41.11 56.90 -20.54 42.29 54.55 -19.75 41.70 55.72 2 0 1000.00 -999 ? >VAL^A 435 -14.47 44.72 57.97 -12.46 45.54 58.19 -13.46 45.13 58.08 3 0 1000.00 -999 ? >ARG^A 436 -20.86 46.91 60.34 -20.99 48.77 62.76 -20.92 47.84 61.55 2 0 1000.00 -999 ? >ILE^A 437 -15.09 51.33 58.55 -13.69 51.62 58.42 -14.39 51.47 58.49 3 0 1000.00 -999 ? >LYS^A 438 -18.72 53.50 60.41 -23.34 55.54 62.26 -21.03 54.52 61.33 2 0 1000.00 -999 ? >LEU.A 439 -17.38 57.82 59.26 -15.96 56.87 57.93 -16.67 57.34 58.60 3 0 1000.00 -999 ?