REMARK SOURCE hebe.pdb HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 03-OCT-08 3ERV COMPND PUTATIVE C39-LIKE PEPTIDASE; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; SOURCE 3 ORGANISM_COMMON: ANTHRAX,ANTHRAX BACTERIUM; SOURCE 4 ORGANISM_TAXID: 1392; SOURCE 5 GENE: BA_0574, GBAA0574; SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: BL21(DE3); SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: MODIFIED PET26 AUTHOR J.B.BONANNO,M.RUTTER,K.T.BAIN,M.IIZUKA,S.OZYURT,S.WASSERMAN, AUTHOR 2 J.M.SAUDER,S.K.BURLEY,S.C.ALMO,NEW YORK SGX RESEARCH CENTER AUTHOR 3 FOR STRUCTURAL GENOMICS (NYSGXRC) HET EDO A 1 4 HET EDO A 3 4 SITE 1 AC1 6 GLY A 85 LYS A 99 GLY A 117 ASN A 118 SITE 1 AC2 6 SER A 57 ASN A 58 VAL A 59 GLU A 67 >ASP.A 51 59.79 68.39 -15.56 59.25 69.38 -13.76 59.52 68.89 -14.66 2 0 23.83 -999 ? O1 EDO A 3 >LYS.A 53 61.27 62.18 -13.36 59.49 57.02 -16.44 60.38 59.60 -14.90 2 0 12.49 -999 ? O1 EDO A 3 >VAL^A 54 62.20 59.90 -10.46 63.22 60.65 -8.73 62.71 60.28 -9.59 3 0 14.59 -999 ? O1 EDO A 3 >ILE^A 55 60.76 55.60 -11.38 60.23 54.78 -12.05 60.49 55.19 -11.71 3 0 9.50 -999 ? O1 EDO A 3 >LEU.A 56 62.58 53.54 -6.33 63.53 55.00 -4.98 63.05 54.27 -5.65 3 0 10.15 -999 ? C2 EDO A 3 >SER.A 57 61.97 50.79 -10.38 63.65 50.97 -12.13 62.81 50.88 -11.26 2 0 -5.40 -999 ? O1 EDO A 3s >ASN.A 58 65.26 47.67 -8.69 65.78 47.22 -10.72 65.52 47.44 -9.71 2 0 -4.02 -999 ? O1 EDO A 3s >VAL.A 59 61.55 48.07 -5.45 60.34 49.63 -4.38 60.94 48.85 -4.92 3 0 -5.89 -999 ? C2 EDO A 3s >PRO.A 60 61.92 44.19 -3.41 60.71 45.06 -5.11 61.32 44.63 -4.26 3 0 4.86 -999 ? O2 EDO A 3 >PHE.A 61 55.22 43.21 -8.42 52.64 42.37 -9.20 53.93 42.79 -8.81 3 0 7.36 -999 ? O2 EDO A 3 >ILE.A 62 54.87 41.37 -2.77 55.58 40.75 -1.67 55.22 41.06 -2.22 3 0 9.48 -999 ? O2 EDO A 3 >GLN.A 63 50.46 40.58 -7.14 49.53 42.53 -7.34 50.00 41.55 -7.24 2 0 11.88 -999 ? O2 EDO A 3 >GLN.A 64 46.37 41.81 -1.60 45.36 43.48 -0.73 45.86 42.65 -1.16 2 0 12.98 -999 ? O1 EDO A 1 >LEU.A 65 45.26 37.92 -4.14 43.37 38.85 -3.73 44.32 38.39 -3.93 3 0 15.39 -999 ? O1 EDO A 1 >PRO.A 66 47.05 33.02 -3.66 46.37 35.14 -3.24 46.71 34.08 -3.45 3 0 15.75 -999 ? C1 EDO A 1 >GLU.A 67 49.04 33.27 0.31 50.04 33.93 -1.43 49.54 33.60 -0.56 2 0 -14.99 -999 ? C1 EDO A 1s >LEU.A 68 47.02 38.76 2.60 48.45 38.23 4.16 47.74 38.49 3.38 3 0 9.14 -999 ? C1 EDO A 1 >ASP.A 69 40.99 38.57 1.65 40.52 36.79 0.61 40.75 37.68 1.13 2 0 11.36 -999 ? C1 EDO A 1 >ARG.A 70 39.78 42.95 5.45 37.37 40.95 5.57 38.58 41.95 5.51 2 0 8.55 -999 ? O1 EDO A 1 >GLY~A 71 46.81 42.32 3.12 46.47 42.80 2.65 46.64 42.56 2.89 1 0 9.45 -999 ? O1 EDO A 1 >CYH~A 72 47.47 45.62 1.26 45.40 47.52 1.82 46.43 46.57 1.54 2 0 12.77 -999 ? O1 EDO A 1 >GLU~A 73 47.30 48.67 5.37 45.40 47.68 5.53 46.35 48.18 5.45 2 0 10.42 -999 ? O1 EDO A 1 >VAL~A 74 51.41 44.45 5.29 50.34 42.85 6.47 50.88 43.65 5.88 3 0 10.26 -999 ? O1 EDO A 1 >THR~A 75 52.19 43.60 1.65 51.19 42.29 0.21 51.69 42.94 0.93 2 0 13.73 -999 ? O2 EDO A 3 >SER~A 76 53.31 47.22 0.87 51.34 48.47 0.01 52.33 47.85 0.44 2 0 13.92 -999 ? C2 EDO A 3 >LEU~A 77 54.73 46.99 5.50 55.94 47.61 7.26 55.33 47.30 6.38 3 0 15.21 -999 ? O1 EDO A 1 >ALA~A 78 56.91 43.89 2.95 56.19 42.53 2.66 56.55 43.21 2.80 2 0 12.79 -999 ? O2 EDO A 3 >MET~A 79 58.08 45.44 -0.36 55.32 45.83 -3.68 56.70 45.63 -2.02 2 0 8.11 -999 ? C2 EDO A 3 >MET~A 80 59.50 48.45 1.55 58.76 51.57 4.47 59.13 50.01 3.01 2 0 15.51 -999 ? C2 EDO A 3 >LEU~A 81 60.60 45.34 5.11 60.05 46.06 7.12 60.32 45.70 6.12 3 0 15.31 -999 ? O2 EDO A 3 >GLN~A 82 61.33 42.04 0.93 60.12 40.91 -0.41 60.72 41.47 0.26 2 0 9.15 -999 ? O2 EDO A 3 >TYR~A 83 64.04 48.97 -2.15 65.25 50.57 -4.08 64.64 49.77 -3.12 3 0 8.69 -999 ? C2 EDO A 3 >ALA~A 84 65.60 48.30 2.72 64.80 48.81 3.91 65.20 48.56 3.31 2 0 14.36 -999 ? O2 EDO A 3 >GLY.A 85 67.57 45.03 3.01 66.84 44.99 3.33 67.21 45.01 3.17 1 0 -13.68 -999 ? O2 EDO A 3s >ILE.A 86 64.24 43.60 6.29 64.84 43.69 7.57 64.54 43.64 6.93 3 0 16.31 -999 ? O2 EDO A 3 >THR.A 87 64.53 39.33 4.69 65.65 37.47 4.45 65.09 38.40 4.57 2 0 15.53 -999 ? O2 EDO A 3 >VAL.A 88 60.79 39.18 5.38 59.76 40.93 6.30 60.27 40.06 5.84 3 0 15.36 -999 ? O2 EDO A 3 >ASP~A 89 57.42 36.72 3.19 56.86 35.43 4.74 57.14 36.08 3.97 2 0 15.11 -999 ? C1 EDO A 1 >LYS~A 90 53.97 39.35 3.79 51.06 37.06 -1.33 52.52 38.20 1.23 2 0 14.40 -999 ? O2 EDO A 3 >MET~A 91 52.79 36.28 5.81 50.67 34.90 3.79 51.73 35.59 4.80 2 0 10.90 -999 ? C1 EDO A 1 >LYS~A 92 55.15 36.97 8.70 60.02 37.72 11.61 57.59 37.34 10.15 2 0 16.45 -999 ? C1 EDO A 1 >LEU~A 93 54.35 41.66 7.62 56.30 42.64 7.41 55.32 42.15 7.52 3 0 12.86 -999 ? O1 EDO A 1 >ALA~A 94 50.44 39.58 8.59 49.80 38.75 7.52 50.12 39.17 8.05 2 0 7.43 -999 ? C1 EDO A 1 >ASN~A 95 51.63 36.18 11.86 51.17 35.29 13.71 51.40 35.74 12.79 2 0 8.34 -999 ? C1 EDO A 1 >GLU~A 96 55.26 39.09 13.47 57.27 39.24 12.76 56.26 39.17 13.11 2 0 13.81 -999 ? C1 EDO A 1 >ILE~A 97 50.03 43.67 11.64 49.65 44.44 11.49 49.84 44.06 11.56 3 0 8.00 -999 ? O1 EDO A 1 >LYS.A 98 48.98 44.23 16.09 48.80 48.13 21.12 48.89 46.18 18.61 2 0 14.18 -999 ? O1 EDO A 1 >LYS^A 99 45.31 43.28 15.80 48.13 39.66 13.31 46.72 41.47 14.56 2 0 -5.10 -999 ? O1 EDO A 1s >VAL^A 100 42.02 44.48 17.30 42.23 46.68 17.23 42.12 45.58 17.26 3 0 8.66 -999 ? O1 EDO A 1 >ASP.A 101 37.77 42.45 18.39 38.46 40.71 19.27 38.12 41.58 18.83 2 0 8.43 -999 ? O2 EDO A 1 >PHE.A 102 34.81 43.99 12.39 33.41 45.49 10.47 34.11 44.74 11.43 3 0 10.62 -999 ? O2 EDO A 1 >MET^A 103 33.47 44.53 17.11 30.25 46.23 17.13 31.86 45.38 17.12 2 0 15.24 -999 ? O2 EDO A 1 >ASN^A 104 35.02 43.65 21.30 35.19 42.67 23.17 35.11 43.16 22.23 2 0 13.75 -999 ? O2 EDO A 1 >ASP.A 105 32.13 45.25 24.66 31.32 45.53 26.60 31.73 45.39 25.63 2 0 19.47 -999 ? O2 EDO A 1 >GLY.A 106 29.26 46.88 21.03 30.04 46.90 21.13 29.65 46.89 21.08 1 0 17.91 -999 ? O2 EDO A 1 >VAL^A 107 32.39 48.90 20.25 33.41 50.01 21.84 32.90 49.45 21.05 3 0 17.40 -999 ? O2 EDO A 1 >ARG^A 108 32.06 50.33 13.97 30.28 48.46 12.32 31.17 49.39 13.14 2 0 15.92 -999 ? O2 EDO A 1 >GLY.A 109 37.94 48.37 16.53 37.46 48.93 16.14 37.70 48.65 16.34 1 0 11.75 -999 ? O1 EDO A 1 >ASN.A 110 40.60 52.27 17.02 41.00 54.33 16.44 40.80 53.30 16.73 2 0 16.02 -999 ? O1 EDO A 1 >PRO.A 111 41.13 52.49 11.67 42.03 51.22 13.35 41.58 51.85 12.51 3 0 12.71 -999 ? O1 EDO A 1 >ASN.A 112 44.51 54.85 15.31 43.91 56.13 13.67 44.21 55.49 14.49 2 0 16.97 -999 ? O1 EDO A 1 >GLU.A 113 44.62 50.06 19.91 43.17 49.23 21.23 43.90 49.65 20.57 2 0 13.96 -999 ? O1 EDO A 1 >GLY.A 114 45.67 47.66 15.38 45.03 48.12 15.03 45.35 47.89 15.20 1 0 9.51 -999 ? O1 EDO A 1 >PHE^A 115 44.58 44.31 10.24 43.15 43.63 7.89 43.87 43.97 9.07 3 0 5.23 -999 ? O1 EDO A 1 >VAL^A 116 40.77 45.70 12.55 39.37 47.42 12.96 40.07 46.56 12.75 3 0 8.09 -999 ? O1 EDO A 1 >GLY.A 117 39.32 42.26 12.13 40.11 42.38 12.01 39.72 42.32 12.07 1 0 -5.08 -999 ? O1 EDO A 1s >ASN.A 118 39.31 38.57 9.28 40.08 36.59 9.10 39.69 37.58 9.19 2 0 -3.47 -999 ? O2 EDO A 1s >ILE.A 119 44.94 40.28 8.19 46.31 40.21 8.30 45.63 40.25 8.25 3 0 -3.98 -999 ? O1 EDO A 1s >TYR.A 120 44.57 35.34 7.57 46.86 35.29 9.18 45.72 35.31 8.38 3 0 -4.59 -999 ? C1 EDO A 1s >THR.A 121 39.69 36.19 4.58 38.39 34.55 5.17 39.04 35.37 4.87 2 0 8.12 -999 ? O2 EDO A 1 >PHE.A 122 37.43 39.60 0.98 38.96 41.55 -0.21 38.19 40.58 0.38 3 0 12.26 -999 ? O1 EDO A 1 >SER.A 123 34.55 35.64 4.58 35.68 33.63 5.39 35.11 34.63 4.98 2 0 9.61 -999 ? O2 EDO A 1 >GLU.A 124 35.96 35.35 9.07 34.24 34.73 10.14 35.10 35.04 9.61 2 0 7.85 -999 ? O2 EDO A 1 >SER.A 125 34.62 41.06 8.82 32.46 41.21 9.83 33.54 41.13 9.33 2 0 10.16 -999 ? O2 EDO A 1 >GLY.A 126 37.69 43.29 8.65 37.10 43.62 8.16 37.40 43.46 8.41 1 0 7.48 -999 ? O1 EDO A 1 >TYR.A 127 38.75 49.16 7.95 39.19 51.70 6.86 38.97 50.43 7.41 3 0 12.62 -999 ? O1 EDO A 1 >GLY.A 128 42.71 47.55 7.63 42.35 47.67 8.44 42.53 47.61 8.03 1 0 9.09 -999 ? O1 EDO A 1 >VAL.A 129 45.28 49.25 9.81 47.27 48.40 10.23 46.27 48.83 10.02 3 0 10.03 -999 ? O1 EDO A 1 >TYR~A 130 44.30 54.19 9.85 41.91 54.68 8.42 43.11 54.43 9.14 3 0 15.29 -999 ? O1 EDO A 1 >HIS~A 131 49.92 56.83 10.86 49.60 58.19 12.43 49.76 57.51 11.65 3 0 19.27 -999 ? O1 EDO A 1 >GLY~A 132 50.61 53.98 14.00 50.53 53.38 13.43 50.57 53.68 13.72 1 0 16.54 -999 ? O1 EDO A 1 >PRO~A 133 48.11 50.66 14.60 50.36 50.88 14.27 49.23 50.77 14.44 3 0 13.20 -999 ? O1 EDO A 1 >LEU~A 134 51.31 50.38 9.58 51.36 49.27 7.67 51.33 49.82 8.63 3 0 13.46 -999 ? O1 EDO A 1 >PHE~A 135 56.12 54.08 12.88 58.59 55.16 13.67 57.35 54.62 13.27 3 0 20.79 -999 ? O1 EDO A 1 >GLN~A 136 54.12 50.73 17.08 55.93 51.66 17.79 55.02 51.20 17.44 2 0 18.71 -999 ? O1 EDO A 1 >LEU~A 137 54.66 46.23 11.96 54.61 44.08 11.45 54.63 45.16 11.71 3 0 12.66 -999 ? O1 EDO A 1 >ALA~A 138 58.24 48.64 10.63 58.04 49.99 9.87 58.14 49.32 10.25 2 0 18.18 -999 ? O1 EDO A 1 >LYS~A 139 60.33 49.52 13.73 62.35 53.48 16.48 61.34 51.50 15.10 2 0 24.20 -999 ? O1 EDO A 1 >LYS~A 140 60.52 45.86 14.75 60.15 40.24 14.16 60.33 43.05 14.45 2 0 16.94 -999 ? C1 EDO A 1 >TYR~A 141 61.20 43.67 10.47 59.84 41.32 10.83 60.52 42.49 10.65 3 0 17.43 -999 ? O1 EDO A 1 >LEU~A 142 63.87 49.56 10.01 64.34 49.06 7.93 64.11 49.31 8.97 3 0 19.07 -999 ? O2 EDO A 3 >PRO.A 143 65.93 48.15 15.28 64.56 49.67 14.30 65.25 48.91 14.79 3 0 24.10 -999 ? O1 EDO A 1 >ASN.A 144 68.36 52.55 14.31 68.54 51.55 16.18 68.45 52.05 15.24 2 0 27.39 -999 ? O2 EDO A 3 >LYS.A 145 65.80 53.72 10.41 70.60 51.00 7.35 68.20 52.36 8.88 2 0 20.23 -999 ? O2 EDO A 3 >ALA^A 146 62.01 53.44 10.18 61.16 52.33 10.77 61.59 52.89 10.48 2 0 21.48 -999 ? C2 EDO A 3 >VAL^A 147 60.23 56.85 10.13 61.71 57.92 8.87 60.97 57.38 9.50 3 0 22.59 -999 ? C2 EDO A 3 >ASP^A 148 55.75 57.76 11.55 53.66 57.71 11.16 54.71 57.74 11.36 2 0 21.06 -999 ? O1 EDO A 1 >LEU.A 149 56.57 60.67 6.39 58.68 60.55 5.87 57.63 60.61 6.13 3 0 22.24 -999 ? C2 EDO A 3 >THR.A 150 52.32 61.01 8.63 50.80 59.68 9.38 51.56 60.34 9.00 2 0 21.76 -999 ? O1 EDO A 1 >GLY.A 151 51.14 64.65 8.49 51.73 64.41 8.01 51.43 64.53 8.25 1 0 26.65 -999 ? O1 EDO A 1 >LYS.A 152 54.18 65.93 6.57 57.30 65.51 10.59 55.74 65.72 8.58 2 0 28.84 -999 ? C2 EDO A 3 >SER~A 153 53.62 67.39 3.13 54.89 68.82 1.55 54.25 68.10 2.34 2 0 26.85 -999 ? C2 EDO A 3 >ILE~A 154 52.56 65.68 -1.34 52.54 65.10 -1.86 52.55 65.39 -1.60 3 0 23.33 -999 ? C2 EDO A 3 >GLU~A 155 56.57 69.49 -2.11 54.46 69.59 -2.03 55.51 69.54 -2.07 2 0 26.41 -999 ? C2 EDO A 3 >GLU~A 156 58.13 66.69 4.08 60.12 66.89 4.65 59.12 66.79 4.37 2 0 25.97 -999 ? C2 EDO A 3 >LEU~A 157 56.00 61.69 0.23 54.53 61.28 1.84 55.26 61.49 1.03 3 0 20.28 -999 ? C2 EDO A 3 >TYR~A 158 56.96 64.03 -4.35 54.33 63.77 -5.21 55.64 63.90 -4.78 3 0 20.10 -999 ? C2 EDO A 3 >LYS~A 159 62.16 64.04 -1.27 64.13 66.34 2.30 63.14 65.19 0.51 2 0 24.49 -999 ? C2 EDO A 3 >SER~A 160 62.22 60.58 0.34 61.47 58.59 1.56 61.85 59.58 0.95 2 0 17.42 -999 ? C2 EDO A 3 >VAL~A 161 61.72 58.90 -3.03 59.94 58.47 -4.21 60.83 58.69 -3.62 3 0 14.79 -999 ? C2 EDO A 3 >LYS~A 162 64.28 61.11 -4.69 66.66 65.77 -6.68 65.47 63.44 -5.68 2 0 21.02 -999 ? O1 EDO A 3 >ALA~A 163 66.70 60.28 -1.84 66.65 60.75 -0.40 66.67 60.51 -1.12 2 0 18.96 -999 ? C2 EDO A 3 >GLY.A 164 66.11 56.62 -2.75 65.62 56.89 -2.17 65.86 56.75 -2.46 1 0 14.29 -999 ? C2 EDO A 3 >GLN.A 165 65.16 55.62 2.00 66.71 56.62 0.98 65.94 56.12 1.49 2 0 16.58 -999 ? C2 EDO A 3 >PRO.A 166 60.95 52.21 -1.14 60.82 54.51 -1.04 60.89 53.36 -1.09 3 0 11.76 -999 ? C2 EDO A 3 >VAL^A 167 57.11 55.33 0.97 57.02 57.51 1.40 57.07 56.42 1.18 3 0 16.02 -999 ? C2 EDO A 3 >VAL^A 168 54.19 53.18 2.13 54.08 51.26 3.15 54.14 52.22 2.64 3 0 15.61 -999 ? C2 EDO A 3 >ILE^A 169 51.04 56.37 0.87 50.81 56.64 0.00 50.92 56.50 0.43 3 0 18.13 -999 ? C2 EDO A 3 >ILE^A 170 46.82 54.85 4.44 46.51 53.50 4.80 46.66 54.18 4.62 3 0 16.66 -999 ? O1 EDO A 1 >THR^A 171 44.87 56.16 0.37 45.26 56.27 -1.78 45.07 56.22 -0.71 2 0 20.75 -999 ? C2 EDO A 3 >ASN^A 172 40.40 55.66 -1.30 40.21 56.99 -2.95 40.31 56.32 -2.13 2 0 22.99 -999 ? O1 EDO A 1 >ALA.A 173 41.52 52.39 -4.24 40.64 51.16 -4.25 41.08 51.77 -4.24 2 0 19.82 -999 ? O1 EDO A 1 >THR.A 174 40.53 55.10 -6.83 38.70 56.14 -6.22 39.61 55.62 -6.53 2 0 24.82 -999 ? O1 EDO A 1 >PHE.A 175 45.08 55.43 -6.80 46.00 52.86 -6.26 45.54 54.15 -6.53 3 0 18.12 -999 ? C2 EDO A 3 >ALA.A 176 41.21 60.32 -6.23 40.40 60.45 -7.54 40.80 60.39 -6.89 2 0 25.74 -999 ? C2 EDO A 3 >PRO.A 177 40.60 64.15 -4.42 39.74 62.09 -4.15 40.17 63.12 -4.29 3 0 28.00 -999 ? C2 EDO A 3 >LEU.A 178 36.08 59.45 -1.59 36.65 57.39 -2.11 36.36 58.42 -1.85 3 0 24.29 -999 ? O1 EDO A 1 >ASP~A 179 31.55 61.83 -2.72 29.92 63.14 -2.54 30.73 62.48 -2.63 2 0 30.72 -999 ? O1 EDO A 1 >GLU~A 180 32.57 65.00 2.81 33.55 64.28 4.54 33.06 64.64 3.67 2 0 27.70 -999 ? O1 EDO A 1 >ASP~A 181 27.81 60.55 0.82 28.09 60.55 -1.28 27.95 60.55 -0.23 2 0 29.09 -999 ? O1 EDO A 1 >GLU~A 182 32.26 57.87 -1.63 32.40 56.14 -2.81 32.33 57.01 -2.22 2 0 24.62 -999 ? O1 EDO A 1 >PHE~A 183 34.92 59.04 4.17 37.16 59.40 2.60 36.04 59.22 3.39 3 0 22.69 -999 ? O1 EDO A 1 >THR^A 184 31.44 56.24 7.68 30.48 54.32 7.92 30.96 55.28 7.80 2 0 20.10 -999 ? O1 EDO A 1 >THR^A 185 32.30 57.29 11.19 32.34 59.36 11.81 32.32 58.33 11.50 2 0 22.89 -999 ? O1 EDO A 1 >TRP^A 186 32.66 52.53 11.39 35.30 49.67 10.85 33.98 51.10 11.12 3 0 15.09 -999 ? O1 EDO A 1 >GLU^A 187 31.22 56.56 18.44 29.39 56.69 19.48 30.30 56.63 18.96 2 0 23.74 -999 ? O1 EDO A 1 >THR^A 188 35.72 53.18 19.04 37.30 53.77 17.71 36.51 53.47 18.38 2 0 16.91 -999 ? O1 EDO A 1 >ASN.A 190 40.74 55.41 20.93 41.04 53.36 21.53 40.89 54.38 21.23 2 0 17.47 -999 ? O1 EDO A 1 >GLY^A 191 37.16 58.38 19.61 37.20 57.61 19.32 37.18 58.00 19.47 1 0 21.67 -999 ? O1 EDO A 1 >ASP^A 192 34.69 59.70 15.74 33.13 60.01 17.11 33.91 59.86 16.42 2 0 23.80 -999 ? O1 EDO A 1 >VAL^A 193 37.43 57.48 13.11 38.52 55.53 12.89 37.97 56.50 13.00 3 0 18.09 -999 ? O1 EDO A 1 >SER^A 194 36.55 58.01 9.48 36.06 60.32 9.46 36.30 59.16 9.47 2 0 22.34 -999 ? O1 EDO A 1 >ILE^A 195 36.38 53.49 8.14 35.81 52.79 8.34 36.09 53.14 8.24 3 0 15.95 -999 ? O1 EDO A 1 >THR.A 196 35.81 53.98 3.79 36.68 54.88 1.98 36.25 54.43 2.89 2 0 19.39 -999 ? O1 EDO A 1 >TYR.A 197 33.44 49.87 3.47 31.60 50.47 5.52 32.52 50.17 4.50 3 0 16.85 -999 ? O1 EDO A 1 >ASN.A 198 37.33 53.33 -1.00 35.64 53.43 -2.26 36.48 53.38 -1.63 2 0 21.13 -999 ? O1 EDO A 1 >GLU^A 199 42.12 52.01 4.08 43.29 50.22 4.45 42.71 51.11 4.26 2 0 12.94 -999 ? O1 EDO A 1 >HIS^A 200 44.40 50.07 -2.13 45.44 48.53 -3.12 44.92 49.30 -2.63 3 0 17.29 -999 ? O1 EDO A 1 >CYH^A 201 47.62 50.92 0.71 49.64 50.55 2.61 48.63 50.73 1.66 2 0 15.57 -999 ? O1 EDO A 1 >VAL^A 202 50.40 51.11 -1.85 49.19 52.24 -3.41 49.80 51.68 -2.63 3 0 14.65 -999 ? C2 EDO A 3 >VAL^A 203 54.12 51.90 -2.14 55.78 50.49 -1.65 54.95 51.19 -1.90 3 0 11.43 -999 ? C2 EDO A 3 >LEU^A 204 54.94 56.60 -2.99 55.03 58.58 -3.99 54.98 57.59 -3.49 3 0 15.08 -999 ? C2 EDO A 3 >ILE^A 205 58.19 53.08 -6.38 57.83 51.82 -6.92 58.01 52.45 -6.65 3 0 8.41 -999 ? C2 EDO A 3 >GLY^A 206 58.29 57.43 -8.20 57.57 57.52 -7.85 57.93 57.48 -8.02 1 0 12.65 -999 ? O1 EDO A 3 >TYR^A 207 58.07 62.26 -8.10 60.51 63.37 -7.26 59.29 62.82 -7.68 3 0 17.64 -999 ? O1 EDO A 3 >ASP.A 208 57.12 62.40 -14.13 55.35 61.55 -14.92 56.24 61.97 -14.53 2 0 17.43 -999 ? O1 EDO A 3 >GLN.A 209 55.51 68.68 -14.23 55.99 69.93 -15.90 55.75 69.30 -15.07 2 0 25.24 -999 ? O1 EDO A 3 >SER^A 211 52.09 61.25 -12.59 51.37 60.13 -14.62 51.73 60.69 -13.61 2 0 18.05 -999 ? C1 EDO A 3 >VAL^A 212 53.06 59.23 -9.55 51.92 59.69 -7.73 52.49 59.46 -8.64 3 0 16.70 -999 ? C1 EDO A 3 >TYR^A 213 55.71 56.33 -11.89 55.71 57.79 -14.27 55.71 57.06 -13.08 3 0 13.00 -999 ? O1 EDO A 3 >ILE^A 214 51.91 53.22 -6.80 50.56 53.81 -6.88 51.24 53.51 -6.84 3 0 13.13 -999 ? C2 EDO A 3 >ARG^A 215 56.12 47.39 -7.24 58.08 48.16 -9.49 57.10 47.77 -8.36 2 0 -4.21 -999 ? C2 EDO A 3s >ASP.A 216 48.86 48.79 -6.78 46.91 48.71 -6.05 47.88 48.75 -6.41 2 0 14.91 -999 ? C2 EDO A 3 >PRO.A 217 49.18 46.21 -2.00 49.58 45.58 -4.16 49.38 45.89 -3.08 3 0 13.26 -999 ? C2 EDO A 3 >LEU.A 218 44.91 45.05 -5.29 43.50 44.19 -3.89 44.21 44.62 -4.59 3 0 16.87 -999 ? O1 EDO A 1 >LYS.A 219 47.33 45.13 -9.32 44.48 49.29 -10.89 45.90 47.21 -10.10 2 0 16.91 -999 ? C1 EDO A 3 >ASP.A 220 48.71 41.33 -11.84 49.98 39.66 -11.75 49.34 40.50 -11.79 2 0 12.27 -999 ? O2 EDO A 3 >SER.A 221 51.88 44.94 -12.82 51.74 46.79 -14.38 51.81 45.87 -13.60 2 0 9.88 -999 ? C1 EDO A 3 >LEU.A 222 56.53 46.17 -13.06 57.46 44.36 -12.46 57.00 45.26 -12.76 3 0 4.28 -999 ? C1 EDO A 3 >ASP.A 223 54.04 49.48 -15.80 56.02 49.04 -16.39 55.03 49.26 -16.10 2 0 8.22 -999 ? C1 EDO A 3 >VAL.A 224 51.23 51.52 -12.49 49.94 50.51 -10.99 50.58 51.01 -11.74 3 0 11.84 -999 ? C1 EDO A 3 >LYS^A 225 50.98 55.27 -12.81 52.59 58.59 -17.58 51.78 56.93 -15.20 2 0 17.02 -999 ? O1 EDO A 3 >VAL^A 226 48.16 57.49 -11.76 47.84 56.57 -9.79 48.00 57.03 -10.77 3 0 17.48 -999 ? C1 EDO A 3 >PRO^A 227 45.28 60.35 -13.08 47.37 60.48 -12.18 46.33 60.41 -12.63 3 0 21.11 -999 ? C1 EDO A 3 >ARG~A 228 52.82 65.04 -9.42 55.35 66.60 -8.75 54.09 65.82 -9.09 2 0 22.01 -999 ? O1 EDO A 3 >GLU~A 229 46.26 68.10 -8.21 45.41 69.81 -9.15 45.83 68.96 -8.68 2 0 29.11 -999 ? C1 EDO A 3 >LYS~A 230 44.18 63.54 -7.67 41.24 66.06 -8.04 42.71 64.80 -7.86 2 0 28.79 -999 ? C1 EDO A 3 >PHE~A 231 48.64 59.60 -5.78 50.02 57.81 -4.16 49.33 58.70 -4.97 3 0 18.46 -999 ? C2 EDO A 3 >GLU~A 232 49.86 64.69 -4.95 50.78 66.52 -5.57 50.32 65.61 -5.26 2 0 24.04 -999 ? C2 EDO A 3 >GLN~A 233 43.88 66.90 -4.23 42.68 67.68 -5.82 43.28 67.29 -5.03 2 0 29.29 -999 ? C2 EDO A 3 >ALA~A 234 43.17 61.36 -2.05 43.19 60.22 -3.06 43.18 60.79 -2.55 2 0 24.20 -999 ? C2 EDO A 3 >TRP~A 235 48.97 59.62 1.52 51.09 62.80 2.45 50.03 61.21 1.98 3 0 22.59 -999 ? C2 EDO A 3 >VAL~A 236 45.69 64.04 2.14 46.16 66.18 1.92 45.92 65.11 2.03 3 0 27.55 -999 ? C2 EDO A 3 >GLN~A 237 39.66 62.47 1.77 38.22 62.40 0.22 38.94 62.43 1.00 2 0 26.17 -999 ? O1 EDO A 1 >MET~A 238 42.90 59.77 4.11 40.77 57.31 3.39 41.83 58.54 3.75 2 0 19.87 -999 ? O1 EDO A 1 >GLY.A 239 44.97 61.58 6.73 45.38 61.54 6.02 45.17 61.56 6.37 1 0 22.80 -999 ? O1 EDO A 1 >SER.A 240 48.32 62.12 5.00 48.32 64.49 4.52 48.32 63.31 4.76 2 0 26.56 -999 ? O1 EDO A 1 >GLN.A 241 47.09 58.12 7.39 45.99 56.45 8.15 46.54 57.29 7.77 2 0 17.63 -999 ? O1 EDO A 1 >ALA^A 242 52.88 57.54 5.34 53.41 58.59 4.40 53.15 58.07 4.87 2 0 20.77 -999 ? C2 EDO A 3 >ILE^A 243 55.35 53.90 7.06 55.47 54.02 8.39 55.41 53.96 7.72 3 0 19.29 -999 ? O1 EDO A 1 >SER^A 244 59.27 55.13 5.21 60.68 55.97 3.38 59.97 55.55 4.30 2 0 16.83 -999 ? C2 EDO A 3 >TYR^A 245 63.67 52.77 5.06 64.38 51.99 2.44 64.02 52.38 3.75 3 0 15.39 -999 ? C2 EDO A 3 >VAL.A 246 66.13 56.57 6.25 65.92 58.03 7.88 66.02 57.30 7.07 3 0 21.15 -999 ? C2 EDO A 3 >LYS.A 247 69.49 55.40 4.80 69.48 56.69 -0.33 69.49 56.04 2.24 2 0 17.04 -999 ? C2 EDO A 3