HEADER STRUCTURAL GENOMICS, UNKNOWN FUNCTION 03-SEP-09 3IX7 COMPND UNCHARACTERIZED PROTEIN TTHA0540; COMPND 3 CHAIN: A, B; COMPND 4 FRAGMENT: SEQUENCE DATABASE RESIDUES 138-269; COMPND 5 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; SOURCE 3 ORGANISM_TAXID: 300852; SOURCE 4 STRAIN: HB8; SOURCE 5 ATCC: 27634 / DSM 579; SOURCE 6 GENE: TTHA0540; SOURCE 7 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 8 EXPRESSION_SYSTEM_TAXID: 469008; SOURCE 9 EXPRESSION_SYSTEM_STRAIN: BL21(DE3)MAGIC; SOURCE 10 EXPRESSION_SYSTEM_VECTOR: PMCSG19 AUTHOR C.CHANG,H.LI,S.CLANCY,A.JOACHIMIAK,MIDWEST CENTER FOR STRUCTURAL AUTHOR 2 GENOMICS (MCSG) HET MSE A 246 16 HET MSE B 246 16 HET ACY B 301 4 SITE 1 AC1 3 ASP B 183 ASP B 222 ASP B 240 mALA.A 138 -16.19 73.76 1.97 -15.79 73.28 2.76 -17.28 73.61 -0.41 -18.21 74.06 -1.12 -16.79 74.47 0.80 -15.84 75.59 0.31 2 0 33.43-999 ?-999 ?-999 ? O ACY B 301 mPRO.A 139 -16.67 72.41 -0.66 -15.98 72.13 0.00 -18.51 71.24 -2.01 -19.11 70.61 -1.13 -17.03 71.58 -1.84 -16.21 70.29 -1.66 3 0 34.92-999 ?-999 ?-999 ? O ACY B 301 mARG.A 140 -19.07 71.62 -3.16 -18.44 72.10 -3.77 -20.69 70.15 -4.40 -21.81 69.92 -4.87 -20.48 71.37 -3.48 -21.11 72.62 -4.13 2 0 33.67-999 ?-999 ?-999 ? O ACY B 301 mGLY.A 141 -19.64 69.37 -4.63 -18.83 69.62 -4.08 -19.93 66.87 -5.03 -19.76 65.88 -5.75 -19.67 68.26 -5.59-999.99-999.99-999.99 1 0 36.03-999 ?-999 ?-999 ? O ACY B 301 mGLY.A 142 -20.34 66.77 -3.77 -20.40 67.64 -3.28 -19.59 64.89 -2.31 -18.77 65.62 -1.77 -20.68 65.48 -3.18-999.99-999.99-999.99 1 0 34.04-999 ?-999 ?-999 ? O ACY B 301 mLYS^A 143 -19.61 63.57 -2.17 -20.36 63.11 -2.66 -18.12 61.66 -2.09 -18.86 60.98 -2.84 -18.64 62.87 -1.36 -19.23 62.45 -0.02 2 0 34.79-999 ?-999 ?-999 ? O ACY B 301 mVAL^A 144 -16.84 61.42 -1.86 -16.38 62.13 -1.33 -15.87 59.37 -1.12 -15.28 59.84 -0.14 -16.16 60.24 -2.35 -14.79 60.58 -3.08 3 0 37.96-999 ?-999 ?-999 ? O ACY B 301 mLEU^A 145 -16.27 58.10 -1.21 -16.62 57.85 -2.11 -15.14 56.14 -0.39 -15.12 55.62 -1.51 -16.22 57.15 -0.09 -17.58 56.41 -0.01 3 0 37.69-999 ?-999 ?-999 ? O ACY B 301 mASP~A 146 -14.23 55.88 0.55 -14.33 56.40 1.40 -13.60 53.56 0.91 -14.71 53.42 1.41 -13.19 54.91 0.33 -11.85 55.36 0.93 2 0 40.58-999 ?-999 ?-999 ? O ACY B 301 mTHR~A 147 -12.69 52.58 0.85 -11.84 52.83 0.38 -13.14 51.30 2.90 -14.13 50.71 3.38 -12.94 51.28 1.42 -11.83 50.29 1.05 2 0 41.93-999 ?-999 ?-999 ? O ACY B 301 mSER~A 148 -12.26 51.98 3.64 -11.57 52.47 3.11 -13.64 52.52 5.69 -14.18 52.00 6.71 -12.33 51.97 5.12 -11.12 52.65 5.80 2 0 40.37-999 ?-999 ?-999 ? O ACY B 301 mVAL~A 149 -14.15 53.58 5.07 -13.62 53.94 4.30 -16.61 53.17 5.36 -17.54 53.13 6.22 -15.42 54.14 5.55 -15.72 55.56 4.99 3 0 36.77-999 ?-999 ?-999 ? O ACY B 301 mLEU~A 150 -16.59 52.43 4.26 -15.83 52.63 3.65 -17.56 50.24 4.97 -18.60 49.78 5.46 -17.62 51.40 3.99 -17.55 50.90 2.53 3 0 37.38-999 ?-999 ?-999 ? O ACY B 301 mVAL~A 151 -16.34 49.76 5.24 -15.61 50.21 4.74 -16.48 49.05 7.62 -17.02 48.22 8.39 -16.13 48.66 6.19 -14.67 48.13 6.12 3 0 39.06-999 ?-999 ?-999 ? O ACY B 301 mASP~A 152 -16.23 50.31 7.97 -15.77 50.85 7.26 -18.13 50.80 9.45 -18.62 50.49 10.55 -16.60 50.83 9.28 -16.03 52.24 9.52 2 0 36.27-999 ?-999 ?-999 ? O ACY B 301 mGLY~A 153 -18.87 51.12 8.38 -18.34 51.45 7.60 -21.18 52.16 8.94 -22.25 52.47 8.39 -20.35 50.99 8.40-999.99-999.99-999.99 1 0 33.89-999 ?-999 ?-999 ? O ACY B 301 mARG~A 154 -20.69 52.85 9.98 -19.81 52.53 10.31 -21.89 55.07 9.60 -22.92 55.70 9.85 -21.44 53.98 10.56 -20.73 54.61 11.76 2 0 30.46-999 ?-999 ?-999 ? O ACY B 301 mVAL~A 155 -21.14 55.30 8.51 -20.30 54.76 8.46 -22.96 55.94 6.97 -23.63 56.81 6.44 -21.56 56.28 7.49 -20.58 56.35 6.25 3 0 30.33-999 ?-999 ?-999 ? O ACY B 301 mALA~A 156 -23.35 54.66 7.06 -22.65 54.03 7.40 -25.71 54.79 7.72 -26.70 55.34 7.35 -24.72 54.25 6.68 -24.86 52.72 6.54 2 0 29.82-999 ?-999 ?-999 ? O ACY B 301 mGLU~A 157 -25.41 54.65 9.02 -24.59 54.10 9.20 -26.39 56.81 9.81 -27.49 57.34 9.95 -26.23 55.29 10.05 -25.65 55.06 11.46 2 0 26.65-999 ?-999 ?-999 ? O ACY B 301 mVAL~A 158 -25.29 57.48 9.43 -24.49 56.90 9.26 -26.18 59.40 8.14 -26.93 60.38 8.26 -25.27 58.94 9.29 -23.83 59.47 9.02 3 0 25.46-999 ?-999 ?-999 ? O ACY B 301 mALA~A 159 -26.06 58.72 7.01 -25.38 57.99 7.05 -28.35 58.80 6.10 -29.17 59.56 5.61 -26.86 59.03 5.84 -26.40 58.16 4.64 2 0 26.26-999 ?-999 ?-999 ? O ACY B 301 mALA~A 160 -28.70 57.77 6.87 -27.93 57.30 7.31 -30.78 58.31 8.05 -31.94 58.15 8.32 -30.09 57.39 7.05 -30.20 55.94 7.51 2 0 24.64-999 ?-999 ?-999 ? O ACY B 301 mVAL.A 161 -30.05 59.27 8.63 -29.07 59.23 8.40 -30.48 61.67 8.93 -30.88 62.66 9.53 -30.65 60.26 9.51 -30.19 60.12 11.01 3 0 21.18-999 ?-999 ?-999 ? O ACY B 301 mGLY.A 162 -29.88 61.72 7.74 -29.41 60.88 7.47 -28.66 63.78 6.84 -28.70 64.88 6.28 -29.91 62.92 6.90-999.99-999.99-999.99 1 0 21.88-999 ?-999 ?-999 ? O ACY B 301 mPHE.A 163 -27.55 63.31 7.39 -27.59 62.34 7.65 -25.22 63.74 6.66 -24.06 64.05 6.93 -26.37 64.16 7.59 -25.88 64.11 9.04 3 0 23.25-999 ?-999 ?-999 ? O ACY B 301 mLEU.A 164 -25.54 63.03 5.59 -26.48 62.71 5.56 -25.09 63.13 3.22 -25.67 62.30 2.50 -24.54 62.74 4.57 -24.17 61.27 4.58 3 0 26.91-999 ?-999 ?-999 ? O ACY B 301 mGLU.A 165 -24.95 64.39 2.87 -24.38 64.94 3.48 -24.77 64.52 0.45 -23.55 64.58 0.49 -25.58 64.90 1.66 -25.71 66.42 1.76 2 0 27.51-999 ?-999 ?-999 ? O ACY B 301 mGLY.A 166 -25.47 64.11 -0.62 -26.45 64.26 -0.53 -24.46 64.61 -2.76 -24.39 65.78 -2.36 -24.83 63.51 -1.80-999.99-999.99-999.99 1 0 30.94-999 ?-999 ?-999 ? O ACY B 301 mPRO.A 167 -24.21 64.26 -4.02 -24.06 65.07 -4.60 -23.00 62.11 -3.92 -22.00 62.71 -3.51 -24.15 62.89 -4.55 -23.85 63.09 -6.03 3 0 33.63-999 ?-999 ?-999 ? O ACY B 301 mLEU^A 168 -23.16 60.79 -3.85 -24.04 60.47 -4.20 -21.41 59.17 -4.45 -22.02 58.64 -5.37 -22.14 59.90 -3.32 -22.77 58.87 -2.37 3 0 34.84-999 ?-999 ?-999 ? O ACY B 301 mTRP^A 169 -20.09 59.09 -4.34 -19.71 59.47 -3.50 -18.47 57.41 -4.79 -17.86 57.58 -3.74 -19.30 58.50 -5.39 -18.34 59.52 -5.97 3 0 38.53-999 ?-999 ?-999 ? O ACY B 301 mVAL^A 170 -18.45 56.28 -5.47 -19.02 56.27 -6.29 -16.81 54.82 -6.23 -17.36 54.57 -7.29 -17.63 55.18 -5.03 -18.48 53.98 -4.56 3 0 40.63-999 ?-999 ?-999 ? O ACY B 301 mPRO^A 171 -15.47 54.85 -6.08 -15.12 55.16 -5.19 -14.73 52.94 -7.40 -14.87 52.19 -6.45 -14.61 54.45 -7.17 -13.19 54.81 -6.68 3 0 44.25-999 ?-999 ?-999 ? O ACY B 301 mHIS~A 172 -14.71 52.53 -8.68 -14.75 53.29 -9.33 -13.64 50.26 -8.27 -13.99 49.14 -7.85 -14.63 51.10 -9.07 -14.26 50.98 -10.57 3 0 46.93-999 ?-999 ?-999 ? O ACY B 301 mPHE~A 173 -12.41 50.78 -8.06 -12.26 51.69 -8.46 -11.84 49.80 -5.83 -11.39 48.83 -5.20 -11.41 50.04 -7.27 -9.98 50.67 -7.35 3 0 48.31-999 ?-999 ?-999 ? O ACY B 301 mVAL~A 174 -12.70 50.66 -5.28 -12.95 51.43 -5.88 -14.21 49.30 -3.91 -14.14 48.38 -3.08 -13.20 50.44 -3.91 -13.86 51.71 -3.33 3 0 44.97-999 ?-999 ?-999 ? O ACY B 301 mLEU~A 175 -15.14 49.35 -4.86 -15.13 50.18 -5.41 -15.36 46.90 -5.38 -15.67 45.89 -4.75 -16.08 48.23 -5.06 -17.11 48.55 -6.15 3 0 44.99-999 ?-999 ?-999 ? O ACY B 301 mLYS~A 176 -14.38 46.93 -6.30 -14.28 47.82 -6.76 -12.86 45.19 -5.36 -12.83 43.98 -5.16 -13.54 45.76 -6.61 -12.48 46.05 -7.70 2 0 48.77-999 ?-999 ?-999 ? O ACY B 301 mGLU~A 177 -12.34 46.07 -4.51 -12.44 47.02 -4.79 -12.60 45.00 -2.23 -12.24 44.05 -1.53 -11.67 45.65 -3.27 -10.96 46.83 -2.64 2 0 48.16-999 ?-999 ?-999 ? O ACY B 301 mLEU~A 178 -13.81 45.52 -2.12 -13.98 46.32 -2.70 -15.15 43.52 -1.72 -15.30 42.58 -0.92 -14.77 44.93 -1.22 -15.99 45.85 -1.05 3 0 45.57-999 ?-999 ?-999 ? O ACY B 301 mGLN~A 179 -15.27 43.38 -3.04 -15.11 44.22 -3.55 -14.49 41.06 -3.42 -14.78 39.91 -3.11 -15.60 42.09 -3.65 -15.96 42.26 -5.13 2 0 48.09-999 ?-999 ?-999 ? O ACY B 301 mHIS~A 180 -13.23 41.46 -3.58 -13.11 42.39 -3.91 -12.23 40.12 -1.79 -12.16 38.92 -1.49 -12.15 40.53 -3.28 -10.78 41.10 -3.64 3 0 50.91-999 ?-999 ?-999 ? O ACY B 301 mPHE~A 181 -12.40 41.08 -0.88 -12.47 42.01 -1.25 -13.52 39.63 0.77 -13.20 38.64 1.40 -12.48 40.74 0.54 -12.84 41.95 1.42 3 0 48.81-999 ?-999 ?-999 ? O ACY B 301 mALA~A 182 -14.75 39.84 0.26 -14.83 40.71 -0.22 -15.56 37.53 -0.21 -16.05 36.53 0.26 -15.88 38.90 0.39 -17.16 39.46 -0.27 2 0 48.12-999 ?-999 ?-999 ? O ACY B 301 mASP~A 183 -14.73 37.51 -1.24 -14.38 38.40 -1.51 -13.16 35.53 -1.28 -12.83 34.44 -1.71 -14.38 36.26 -1.90 -14.12 36.54 -3.38 2 0 51.82-999 ?-999 ?-999 ? O ACY B 301 mSER.A 184 -12.52 36.18 -0.32 -12.96 37.05 -0.08 -11.54 34.36 1.07 -12.66 34.11 1.51 -11.29 35.68 0.33 -10.77 36.73 1.33 2 0 53.04-999 ?-999 ?-999 ? O ACY B 301 mGLN.A 185 -10.48 33.55 1.21 -9.69 33.88 0.70 -10.61 32.54 3.52 -11.00 31.64 4.26 -10.47 32.31 2.02 -9.12 31.61 1.87 2 0 55.28-999 ?-999 ?-999 ? O ACY B 301 mASP~A 186 -10.20 33.72 3.94 -10.01 34.35 3.18 -11.32 34.71 5.83 -11.73 35.76 5.32 -10.03 34.08 5.33 -8.85 35.08 5.45 2 0 53.16-999 ?-999 ?-999 ? O ACY B 301 mPRO~A 187 -11.96 34.07 6.85 -11.45 33.32 7.26 -13.39 35.92 7.74 -14.47 36.51 7.66 -13.30 34.45 7.32 -13.51 33.55 8.53 3 0 50.33-999 ?-999 ?-999 ? O ACY B 301 mLEU~A 188 -12.27 36.49 8.19 -11.46 35.91 8.17 -12.20 38.90 7.53 -12.80 39.95 7.61 -12.29 37.88 8.67 -11.22 38.13 9.74 3 0 48.03-999 ?-999 ?-999 ? O ACY B 301 mARG~A 189 -11.46 38.57 6.48 -10.88 37.76 6.59 -12.93 39.30 4.69 -13.41 40.30 4.20 -11.52 39.36 5.27 -10.50 38.88 4.23 2 0 48.52-999 ?-999 ?-999 ? O ACY B 301 mARG~A 190 -13.57 38.13 4.77 -13.06 37.39 5.21 -15.91 38.88 4.95 -16.71 39.55 4.33 -14.93 37.98 4.22 -15.42 36.52 4.24 2 0 47.76-999 ?-999 ?-999 ? O ACY B 301 mALA~A 191 -15.85 38.86 6.28 -15.18 38.21 6.65 -16.53 41.22 6.79 -17.52 41.93 6.71 -16.69 39.72 7.10 -16.48 39.43 8.60 2 0 44.45-999 ?-999 ?-999 ? O ACY B 301 mLYS~A 192 -15.30 41.71 6.62 -14.57 41.04 6.76 -15.71 43.44 4.88 -16.34 44.47 4.68 -15.07 43.14 6.23 -13.57 43.46 6.11 2 0 43.32-999 ?-999 ?-999 ? O ACY B 301 mGLY~A 193 -15.51 42.52 3.94 -14.97 41.74 4.25 -17.55 42.72 2.59 -18.12 43.60 1.95 -16.05 42.63 2.58-999.99-999.99-999.99 1 0 44.49-999 ?-999 ?-999 ? O ACY B 301 mARG~A 194 -18.18 41.79 3.31 -17.58 41.12 3.74 -20.10 43.05 4.12 -21.09 43.66 3.70 -19.62 41.76 3.46 -20.03 40.56 4.31 2 0 42.68-999 ?-999 ?-999 ? O ACY B 301 mARG~A 195 -19.44 43.45 5.20 -18.65 42.89 5.45 -19.85 45.86 4.98 -20.83 46.58 4.89 -19.89 44.63 5.91 -19.05 44.83 7.17 2 0 39.46-999 ?-999 ?-999 ? O ACY B 301 mGLY~A 196 -18.76 46.05 4.23 -18.04 45.37 4.36 -19.70 47.10 2.18 -20.32 48.11 1.80 -18.68 47.18 3.30-999.99-999.99-999.99 1 0 39.58-999 ?-999 ?-999 ? O ACY B 301 mLEU~A 197 -19.87 45.91 1.61 -19.24 45.20 1.92 -22.32 46.01 1.17 -23.15 46.65 0.52 -20.94 45.71 0.59 -20.89 44.32 -0.03 3 0 40.58-999 ?-999 ?-999 ? O ACY B 301 mGLU~A 198 -22.54 45.57 2.40 -21.77 45.07 2.80 -24.03 47.32 3.26 -25.14 47.83 3.02 -23.81 45.81 3.10 -23.73 45.11 4.46 2 0 37.74-999 ?-999 ?-999 ? O ACY B 301 mTHR~A 199 -22.97 48.03 3.66 -22.16 47.46 3.82 -23.32 50.20 2.55 -24.06 51.18 2.51 -23.01 49.49 3.86 -21.65 50.02 4.41 2 0 35.27-999 ?-999 ?-999 ? O ACY B 301 mLEU~A 200 -22.72 49.73 1.48 -22.13 48.94 1.65 -24.42 50.26 -0.24 -25.02 51.25 -0.69 -22.93 50.35 0.18 -21.98 49.72 -0.84 3 0 36.78-999 ?-999 ?-999 ? O ACY B 301 mGLU~A 201 -25.04 49.11 -0.04 -24.46 48.38 0.33 -27.34 49.90 0.48 -28.27 50.49 -0.06 -26.46 48.95 -0.34 -26.89 47.49 -0.19 2 0 36.22-999 ?-999 ?-999 ? O ACY B 301 mARG~A 202 -27.04 50.06 1.77 -26.26 49.52 2.09 -27.68 52.43 2.20 -28.66 53.17 2.28 -27.81 50.98 2.62 -27.44 50.82 4.10 2 0 32.49-999 ?-999 ?-999 ? O ACY B 301 mLEU~A 203 -26.50 52.82 1.73 -25.81 52.11 1.75 -27.05 54.45 -0.04 -27.63 55.53 -0.18 -26.27 54.18 1.22 -24.79 54.40 0.91 3 0 32.12-999 ?-999 ?-999 ? O ACY B 301 mARG~A 204 -27.04 53.48 -0.96 -26.42 52.72 -0.73 -29.31 53.72 -1.89 -30.08 54.02 -2.81 -27.83 53.52 -2.18 -27.72 52.20 -2.94 2 0 34.02-999 ?-999 ?-999 ? O ACY B 301 mGLU~A 205 -29.73 53.48 -0.64 -29.00 53.16 -0.03 -31.31 55.08 0.32 -32.31 55.72 0.06 -31.12 53.67 -0.23 -31.52 52.62 0.81 2 0 31.22-999 ?-999 ?-999 ? O ACY B 301 mALA~A 206 -30.32 55.56 1.06 -29.54 54.94 1.14 -30.18 58.05 0.75 -30.68 59.16 1.03 -30.36 56.87 1.71 -29.30 56.92 2.83 2 0 28.31-999 ?-999 ?-999 ? O ACY B 301 mALA~A 207 -29.47 57.82 -0.37 -29.13 56.89 -0.45 -28.76 58.35 -2.76 -28.60 57.14 -2.95 -29.22 58.87 -1.37 -28.25 59.89 -0.81 2 0 30.07-999 ?-999 ?-999 ? O ACY B 301 mPRO.A 208 -28.59 59.25 -3.76 -28.82 60.20 -3.54 -26.61 58.52 -5.02 -25.83 59.38 -4.59 -28.10 58.80 -5.06 -28.39 60.00 -5.98 3 0 33.43-999 ?-999 ?-999 ? OXT ACY B 301 mLEU^A 209 -26.24 57.33 -5.50 -27.00 56.82 -5.91 -24.44 56.24 -6.75 -25.12 55.38 -7.32 -24.88 56.82 -5.42 -24.81 55.76 -4.34 3 0 36.12-999 ?-999 ?-999 ? O ACY B 301 mGLU^A 210 -23.29 56.71 -7.23 -22.86 57.41 -6.66 -21.34 55.65 -8.28 -20.50 56.25 -7.59 -22.74 56.22 -8.49 -22.75 57.34 -9.52 2 0 39.76-999 ?-999 ?-999 ? O ACY B 301 mVAL^A 211 -21.10 54.48 -8.85 -21.92 54.03 -9.21 -19.06 54.55 -10.16 -19.61 54.57 -11.27 -19.76 53.92 -8.95 -19.83 52.37 -9.01 3 0 42.64-999 ?-999 ?-999 ? O ACY B 301 mLEU^A 212 -17.87 55.12 -9.95 -17.55 55.07 -9.00 -16.02 54.83 -11.49 -15.10 54.51 -10.73 -17.11 55.76 -11.03 -16.53 57.12 -10.63 3 0 44.88-999 ?-999 ?-999 ? O ACY B 301 mGLU.A 213 -16.12 54.42 -12.75 -16.65 55.04 -13.33 -14.24 53.36 -14.04 -13.90 52.52 -14.90 -15.51 53.18 -13.23 -16.55 52.35 -13.99 2 0 48.38-999 ?-999 ?-999 ? O ACY B 301 mTHR.A 214 -13.53 54.44 -13.76 -13.98 55.07 -13.12 -11.64 55.87 -13.58 -12.33 56.88 -13.40 -12.21 54.69 -14.32 -12.30 55.00 -15.83 2 0 50.53-999 ?-999 ?-999 ? O ACY B 301 mTHR.A 215 -10.40 55.71 -13.10 -10.09 54.76 -13.12 -8.27 56.78 -13.37 -7.74 55.68 -13.63 -9.59 56.81 -12.59 -9.31 56.69 -11.06 2 0 50.28-999 ?-999 ?-999 ? O ACY B 301 mPRO.A 216 -7.77 57.96 -13.81 -8.38 58.75 -13.77 -5.39 58.80 -13.44 -4.18 58.59 -13.51 -6.37 57.97 -14.29 -6.50 58.57 -15.71 3 0 53.26-999 ?-999 ?-999 ? O ACY B 301 mLYS.A 217 -5.92 59.73 -12.64 -6.92 59.77 -12.65 -4.54 59.90 -10.55 -5.33 59.45 -9.71 -5.06 60.60 -11.82 -5.78 61.92 -11.48 2 0 51.89-999 ?-999 ?-999 ? O ACY B 301 mGLY.A 218 -3.22 59.78 -10.45 -2.72 60.07 -11.26 -1.97 57.89 -9.43 -2.37 57.13 -10.33 -2.58 59.26 -9.25-999.99-999.99-999.99 1 0 52.47-999 ?-999 ?-999 ? O ACY B 301 mGLU.A 219 -1.00 57.59 -8.57 -0.79 58.30 -7.90 -0.84 55.36 -7.52 -1.27 54.24 -7.82 -0.33 56.30 -8.62 1.20 56.47 -8.62 2 0 54.67-999 ?-999 ?-999 ? O ACY B 301 mSER~A 220 -0.84 55.80 -6.26 -0.50 56.73 -6.13 -2.86 55.02 -5.05 -3.49 55.87 -5.67 -1.32 54.93 -5.20 -0.63 55.31 -3.88 2 0 52.50-999 ?-999 ?-999 ? O ACY B 301 mVAL~A 221 -3.45 54.14 -4.23 -2.84 53.43 -3.88 -5.17 55.62 -3.27 -6.12 56.29 -3.65 -4.88 54.24 -3.89 -5.36 53.10 -2.93 3 0 49.30-999 ?-999 ?-999 ? O ACY B 301 mASP~A 222 -4.36 56.03 -2.31 -3.66 55.35 -2.08 -4.60 58.50 -2.66 -5.53 59.32 -2.62 -4.47 57.35 -1.65 -3.19 57.62 -0.83 2 0 47.41-999 ?-999 ?-999 ? O ACY B 301 mGLU~A 223 -3.63 58.57 -3.55 -2.94 57.85 -3.43 -4.78 59.54 -5.48 -5.31 60.59 -5.84 -3.58 59.61 -4.59 -2.29 59.52 -5.44 2 0 48.98-999 ?-999 ?-999 ? O ACY B 301 mLYS~A 224 -5.21 58.33 -5.84 -4.68 57.59 -5.44 -7.61 58.72 -6.10 -8.40 59.37 -6.76 -6.36 58.14 -6.74 -6.60 56.66 -7.05 2 0 48.43-999 ?-999 ?-999 ? O ACY B 301 mLEU~A 225 -7.75 58.51 -4.79 -6.98 58.02 -4.38 -8.89 60.47 -3.88 -9.93 61.13 -4.05 -8.91 58.96 -4.04 -8.91 58.31 -2.66 3 0 44.69-999 ?-999 ?-999 ? O ACY B 301 mLEU~A 226 -7.70 61.01 -3.57 -6.99 60.32 -3.43 -7.69 63.25 -4.74 -8.43 64.24 -4.72 -7.47 62.45 -3.45 -6.07 62.72 -2.89 3 0 44.54-999 ?-999 ?-999 ? O ACY B 301 mPHE~A 227 -7.07 62.83 -5.84 -6.48 62.04 -5.73 -8.71 63.35 -7.61 -9.23 64.26 -8.30 -7.27 63.49 -7.10 -6.30 62.99 -8.18 3 0 46.63-999 ?-999 ?-999 ? O ACY B 301 mLEU~A 228 -9.36 62.23 -7.33 -8.85 61.55 -6.80 -11.61 63.06 -7.03 -12.43 63.76 -7.61 -10.71 62.06 -7.78 -11.19 60.63 -7.57 3 0 44.83-999 ?-999 ?-999 ? O ACY B 301 mALA~A 229 -11.47 63.12 -5.72 -10.79 62.48 -5.35 -12.03 65.51 -5.39 -12.98 66.31 -5.44 -12.26 64.05 -4.91 -11.90 63.88 -3.39 2 0 41.40-999 ?-999 ?-999 ? O ACY B 301 mARG~A 230 -10.78 65.86 -5.73 -10.12 65.13 -5.60 -11.12 67.49 -7.58 -11.70 68.57 -7.77 -10.45 67.21 -6.25 -8.93 67.36 -6.44 2 0 43.09-999 ?-999 ?-999 ? O ACY B 301 mASP~A 231 -11.06 66.53 -8.50 -10.57 65.70 -8.21 -13.18 66.86 -9.75 -13.76 67.64 -10.51 -11.66 66.72 -9.82 -11.27 65.61 -10.77 2 0 44.69-999 ?-999 ?-999 ? O ACY B 301 mLEU~A 232 -13.81 66.13 -8.84 -13.21 65.52 -8.32 -15.63 67.39 -7.74 -16.82 67.64 -7.55 -15.25 66.22 -8.64 -15.81 64.91 -8.05 3 0 41.47-999 ?-999 ?-999 ? O ACY B 301 mGLU.A 233 -14.65 68.11 -7.22 -13.74 67.94 -7.61 -15.83 68.44 -5.11 -16.83 69.03 -4.68 -14.93 69.08 -6.16 -15.63 70.35 -6.70 2 0 39.56-999 ?-999 ?-999 ? O ACY B 301 mALA.A 234 -15.48 67.23 -4.72 -14.71 66.83 -5.22 -15.31 66.53 -2.40 -14.09 66.80 -2.50 -16.19 66.57 -3.64 -16.62 65.17 -4.08 2 0 37.24-999 ?-999 ?-999 ? O ACY B 301 mALA^A 235 -15.88 66.18 -1.25 -16.88 66.12 -1.29 -14.78 64.44 -0.05 -15.64 63.67 -0.46 -15.07 65.93 -0.05 -15.87 66.29 1.22 2 0 35.87-999 ?-999 ?-999 ? O ACY B 301 mLEU^A 236 -13.61 64.02 0.43 -12.95 64.75 0.60 -13.92 62.17 2.04 -13.81 62.90 3.02 -13.33 62.60 0.68 -11.81 62.40 0.64 3 0 37.56-999 ?-999 ?-999 ? O ACY B 301 mVAL^A 237 -14.57 61.01 2.13 -14.70 60.53 1.26 -14.32 59.26 3.77 -14.36 58.33 2.97 -15.05 60.55 3.44 -16.61 60.30 3.50 3 0 35.34-999 ?-999 ?-999 ? O ACY B 301 mTHR^A 238 -13.63 59.21 4.91 -13.77 59.97 5.54 -12.69 57.79 6.65 -12.99 58.68 7.49 -12.75 58.08 5.16 -11.28 58.33 4.57 2 0 37.25-999 ?-999 ?-999 ? O ACY B 301 mASN.A 239 -12.34 56.57 7.01 -12.33 55.89 6.27 -10.55 55.83 8.48 -10.18 55.02 9.31 -12.02 56.29 8.40 -13.04 55.31 9.03 2 0 37.30-999 ?-999 ?-999 ? O ACY B 301 mASP~A 240 -9.72 56.37 7.58 -10.16 56.97 6.91 -7.61 57.43 7.99 -7.60 58.41 7.22 -8.30 56.12 7.56 -7.87 55.66 6.16 2 0 40.78-999 ?-999 ?-999 ? O ACY B 301 mHIS~A 241 -7.08 57.46 9.20 -7.05 56.58 9.68 -5.30 59.23 9.08 -5.05 60.42 9.08 -6.59 58.72 9.77 -6.49 58.67 11.32 3 0 40.59-999 ?-999 ?-999 ? O ACY B 301 mALA~A 242 -4.53 58.34 8.45 -4.80 57.38 8.56 -3.81 59.42 6.36 -3.27 60.45 5.95 -3.39 58.78 7.68 -2.40 57.65 7.49 2 0 44.07-999 ?-999 ?-999 ? O ACY B 301 mLEU~A 243 -4.80 58.83 5.72 -5.10 57.97 6.11 -5.95 60.86 4.85 -5.91 61.76 4.03 -5.36 59.46 4.51 -6.43 58.56 3.87 3 0 43.26-999 ?-999 ?-999 ? O ACY B 301 mLEU~A 244 -6.52 61.03 6.02 -6.53 60.20 6.59 -5.95 63.40 6.41 -6.16 64.55 6.01 -7.07 62.35 6.40 -7.70 62.26 7.81 3 0 40.21-999 ?-999 ?-999 ? O ACY B 301 mGLN~A 245 -4.77 62.99 6.86 -4.75 62.03 7.15 -3.10 64.17 5.53 -2.71 65.30 5.24 -3.62 63.87 6.93 -2.55 63.22 7.78 2 0 42.79-999 ?-999 ?-999 ? O ACY B 301 mMETA 246 -3.09 63.17 4.64 -3.40 62.29 5.00 -3.57 64.34 2.50 -3.10 65.13 1.69 -2.66 63.40 3.26 -2.63 62.10 2.50 2 0 45.13-999 ?-999 ?-999 ? O ACY B 301 mALA~A 247 -4.88 64.19 2.69 -5.13 63.39 3.22 -5.48 66.62 2.54 -5.58 67.51 1.73 -5.83 65.16 2.13 -7.21 64.84 2.62 2 0 42.50-999 ?-999 ?-999 ? O ACY B 301 mARG~A 248 -5.15 66.83 3.81 -5.29 66.04 4.41 -3.42 68.59 3.45 -3.39 69.73 2.96 -4.64 68.13 4.29 -4.28 68.05 5.80 2 0 42.20-999 ?-999 ?-999 ? O ACY B 301 mILE~A 249 -2.46 67.68 3.22 -2.66 66.79 3.64 -1.54 68.29 0.96 -0.92 69.18 0.37 -1.25 67.96 2.43 -0.28 66.75 2.49 3 0 46.05-999 ?-999 ?-999 ? O ACY B 301 mTYR~A 250 -2.52 67.59 0.38 -2.94 66.91 0.98 -3.93 68.92 -1.13 -4.35 69.23 -2.27 -2.92 67.79 -0.99 -3.57 66.49 -1.52 3 0 46.15-999 ?-999 ?-999 ? O ACY B 301 mGLY.A 251 -4.36 69.50 0.00 -3.91 69.17 0.83 -6.79 70.05 -0.44 -7.58 70.79 -1.04 -5.41 70.55 -0.05-999.99-999.99-999.99 1 0 43.31-999 ?-999 ?-999 ? O ACY B 301 mVAL.A 252 -7.12 68.80 -0.10 -6.39 68.32 0.39 -9.29 68.09 0.84 -8.80 67.65 1.91 -8.44 68.20 -0.41 -8.27 66.81 -1.10 3 0 41.10-999 ?-999 ?-999 ? O ACY B 301 mLYS.A 253 -10.55 68.51 0.75 -10.82 68.89 -0.13 -11.73 66.95 2.22 -11.95 66.14 1.31 -11.43 68.41 1.91 -12.77 69.15 1.68 2 0 37.33-999 ?-999 ?-999 ? O ACY B 301 mALA^A 254 -11.69 66.60 3.49 -11.55 67.35 4.14 -12.64 65.20 5.16 -12.46 66.08 6.03 -11.85 65.22 3.88 -10.49 64.56 4.09 2 0 36.48-999 ?-999 ?-999 ? O ACY B 301 mLEU^A 255 -13.50 64.19 5.28 -13.46 63.53 4.53 -14.15 62.78 7.13 -13.93 61.73 6.49 -14.40 64.08 6.42 -15.86 64.14 5.98 3 0 33.37-999 ?-999 ?-999 ? O ACY B 301 mSER^A 256 -14.19 62.84 8.46 -14.40 63.75 8.81 -15.19 61.32 10.09 -15.71 62.15 10.81 -13.94 61.68 9.30 -12.80 62.01 10.28 2 0 33.27-999 ?-999 ?-999 ? O ACY B 301 mILE~A 257 -15.66 60.07 9.97 -15.20 59.52 9.28 -16.39 59.63 12.29 -17.24 59.89 13.14 -16.75 59.60 10.80 -17.22 58.17 10.43 3 0 31.10-999 ?-999 ?-999 ? O ACY B 301 mGLN~A 258 -15.12 59.37 12.58 -14.55 59.20 11.78 -14.61 60.75 14.60 -14.91 60.92 15.76 -14.64 59.35 13.98 -13.29 58.59 14.07 2 0 32.09-999 ?-999 ?-999 ? O ACY B 301 mALA~A 259 -14.27 61.77 13.81 -13.96 61.50 12.90 -15.83 63.53 14.40 -16.19 64.27 15.31 -14.37 63.16 14.27 -13.69 64.09 13.29 2 0 30.89-999 ?-999 ?-999 ? O ACY B 301 mLEU~A 260 -16.69 63.03 13.51 -16.30 62.51 12.75 -18.60 62.73 15.08 -19.27 63.44 15.84 -18.11 63.29 13.73 -18.97 62.78 12.57 3 0 27.58-999 ?-999 ?-999 ? O ACY B 301 mALA~A 261 -18.27 61.47 15.38 -17.72 61.01 14.67 -18.25 61.60 17.89 -18.94 61.58 18.91 -18.70 60.83 16.65 -18.25 59.38 16.75 2 0 27.31-999 ?-999 ?-999 ? O ACY B 301 mGLN~A 262 -17.09 62.26 17.78 -16.64 62.14 16.89 -17.28 64.40 19.01 -17.58 64.82 20.13 -16.53 63.07 18.85 -15.02 63.27 18.65 2 0 28.12-999 ?-999 ?-999 ? O ACY B 301 mALA~A 263 -17.62 65.04 17.90 -17.25 64.62 17.07 -19.80 66.02 18.62 -20.46 66.98 19.01 -18.45 66.23 17.91 -18.70 66.68 16.47 2 0 25.48-999 ?-999 ?-999 ? O ACY B 301 mLEU~A 264 -20.19 64.76 18.76 -19.52 64.07 18.51 -21.59 64.12 20.76 -22.65 63.76 21.29 -21.53 64.45 19.26 -22.18 63.38 18.41 3 0 22.93-999 ?-999 ?-999 ? O ACY B 301 mARG.A 265 -20.44 64.26 21.41 -19.64 64.31 20.81 -21.22 65.50 23.38 -20.96 66.65 23.03 -20.36 64.33 22.86 -18.90 64.53 23.26 2 0 23.98-999 ?-999 ?-999 ? O ACY B 301 mPRO.A 266 -22.26 65.20 24.21 -22.40 64.22 24.37 -22.28 67.32 25.57 -21.31 66.97 26.26 -23.10 66.26 24.83 -23.99 65.49 25.81 3 0 20.96-999 ?-999 ?-999 ? O ACY B 301 mGLN.A 267 -22.64 68.60 25.41 -23.45 68.72 24.82 -22.71 70.40 27.19 -23.75 69.89 27.61 -21.91 69.72 26.04 -21.41 70.73 24.98 2 0 21.57-999 ?-999 ?-999 ? O ACY B 301 mLEU.A 268 -22.20 71.53 27.72 -21.31 71.77 27.33 -22.91 71.68 30.12 -22.90 70.45 30.21 -22.90 72.34 28.75 -24.35 72.69 28.32 3 0 21.16-999 ?-999 ?-999 ? O ACY B 301 mASN.B 137 -37.62 64.52 -2.64 -37.94 63.61 -2.93 -35.87 65.80 -1.35 -35.92 65.48 -0.16 -37.15 65.87 -2.21 -38.27 66.62 -1.48 2 0 24.82-999 ?-999 ?-999 ? OXT ACY B 301 mALA.B 138 -34.72 66.10 -1.97 -34.84 66.31 -2.94 -32.76 67.50 -1.34 -32.01 67.78 -2.27 -33.42 66.11 -1.28 -32.49 65.04 -1.86 2 0 25.31-999 ?-999 ?-999 ? OXT ACY B 301 mPRO.B 139 -33.03 68.36 -0.33 -33.43 67.91 0.47 -31.29 70.26 -0.32 -30.56 69.94 0.63 -32.76 69.82 -0.35 -33.50 70.33 0.89 3 0 24.09-999 ?-999 ?-999 ? OXT ACY B 301 mARG.B 140 -30.87 71.01 -1.33 -31.56 71.17 -2.04 -29.47 73.02 -0.94 -28.43 73.68 -1.03 -29.51 71.55 -1.38 -28.92 71.39 -2.78 2 0 26.54-999 ?-999 ?-999 ? OXT ACY B 301 mGLY.B 141 -30.61 73.52 -0.46 -31.35 72.85 -0.38 -30.29 75.25 1.32 -30.55 76.34 1.84 -30.76 74.93 -0.09-999.99-999.99-999.99 1 0 24.82-999 ?-999 ?-999 ? OXT ACY B 301 mGLY.B 142 -29.59 74.30 1.93 -29.50 73.45 1.42 -29.91 74.08 4.39 -30.59 73.06 4.30 -29.02 74.53 3.24-999.99-999.99-999.99 1 0 23.10-999 ?-999 ?-999 ? O ACY B 301 mLYS^B 143 -29.91 74.87 5.46 -29.53 75.78 5.30 -31.06 75.56 7.51 -30.48 76.65 7.66 -30.41 74.42 6.76 -29.29 73.84 7.64 2 0 19.49-999 ?-999 ?-999 ? O ACY B 301 mVAL^B 144 -32.27 75.31 8.01 -32.67 74.44 7.74 -32.82 75.77 10.32 -33.30 74.67 10.61 -32.91 76.30 8.88 -34.38 76.51 8.48 3 0 16.60-999 ?-999 ?-999 ? O ACY B 301 mLEU^B 145 -32.18 76.54 11.19 -31.89 77.42 10.80 -32.94 76.66 13.57 -33.35 77.83 13.48 -31.91 76.13 12.59 -30.50 76.55 13.04 3 0 14.63-999 ?-999 ?-999 ? O ACY B 301 mASP~B 146 -33.37 75.81 14.51 -33.02 74.88 14.44 -33.53 76.49 16.86 -32.34 76.23 16.95 -34.29 76.28 15.55 -35.50 75.33 15.75 2 0 11.13-999 ?-999 ?-999 ? O ACY B 301 mTHR~B 147 -34.26 76.97 17.87 -35.21 77.14 17.64 -33.12 76.01 19.87 -32.01 76.10 20.38 -33.72 77.22 19.19 -34.83 77.85 20.09 2 0 10.51-999 ?-999 ?-999 ? O ACY B 301 mSER~B 148 -33.83 74.87 19.86 -34.69 74.93 19.35 -31.98 73.22 20.13 -31.18 72.85 21.01 -33.39 73.67 20.53 -34.41 72.47 20.38 2 0 9.57-999 ?-999 ?-999 ? O ACY B 301 mVAL~B 149 -31.65 73.22 18.84 -32.35 73.55 18.21 -29.19 73.75 18.79 -28.06 73.35 19.12 -30.29 72.74 18.47 -30.16 72.25 17.01 3 0 12.94-999 ?-999 ?-999 ? O ACY B 301 mLEU~B 150 -29.53 75.03 18.74 -30.47 75.20 18.44 -28.33 75.99 20.59 -27.18 76.07 21.04 -28.57 76.09 19.08 -29.09 77.47 18.67 3 0 14.91-999 ?-999 ?-999 ? O ACY B 301 mVAL~B 151 -29.40 75.73 21.36 -30.28 75.69 20.89 -28.41 74.29 23.15 -27.51 74.33 24.00 -29.22 75.53 22.81 -30.56 75.68 23.62 3 0 13.97-999 ?-999 ?-999 ? O ACY B 301 mASP~B 152 -28.70 73.19 22.46 -29.51 73.30 21.88 -26.41 72.18 22.21 -25.51 71.56 22.80 -27.93 71.94 22.52 -28.56 70.98 21.51 2 0 14.95-999 ?-999 ?-999 ? O ACY B 301 mGLY~B 153 -26.13 73.06 21.25 -26.91 73.41 20.73 -23.93 72.58 20.09 -23.07 73.09 19.38 -24.74 73.44 21.02-999.99-999.99-999.99 1 0 18.13-999 ?-999 ?-999 ? O ACY B 301 mARG~B 154 -24.25 71.29 20.02 -25.06 71.04 20.55 -23.45 70.56 17.69 -22.52 70.13 16.99 -23.43 70.35 19.22 -23.77 68.90 19.55 2 0 19.69-999 ?-999 ?-999 ? O ACY B 301 mVAL~B 155 -24.51 71.18 17.19 -25.22 71.42 17.86 -23.38 72.25 15.27 -23.00 72.15 14.09 -24.63 71.49 15.78 -25.96 72.26 15.48 3 0 19.17-999 ?-999 ?-999 ? O ACY B 301 mALA~B 156 -22.76 73.01 16.18 -23.17 72.98 17.10 -20.40 72.96 15.56 -19.77 73.16 14.53 -21.61 73.82 15.86 -21.30 74.86 16.99 2 0 22.04-999 ?-999 ?-999 ? O ACY B 301 mGLU~B 157 -20.13 71.97 16.40 -20.72 71.95 17.21 -19.34 70.11 14.90 -18.41 69.79 14.16 -19.07 71.01 16.13 -18.75 70.15 17.36 2 0 24.45-999 ?-999 ?-999 ? O ACY B 301 mVAL~B 158 -20.60 69.73 14.66 -21.25 70.05 15.35 -20.65 69.71 12.19 -20.06 69.17 11.26 -20.97 68.93 13.49 -22.49 68.47 13.51 3 0 23.63-999 ?-999 ?-999 ? O ACY B 301 mALA~B 159 -21.07 70.97 12.13 -21.66 71.24 12.89 -19.16 71.94 10.77 -18.71 71.85 9.61 -20.67 71.87 11.01 -21.20 73.29 11.21 2 0 24.60-999 ?-999 ?-999 ? O ACY B 301 mALA~B 160 -18.41 72.15 11.85 -18.92 72.12 12.71 -16.27 71.16 11.23 -15.27 71.22 10.55 -16.96 72.40 11.75 -16.37 72.83 13.11 2 0 27.71-999 ?-999 ?-999 ? O ACY B 301 mVAL~B 161 -16.88 70.01 11.50 -17.76 70.08 11.97 -16.74 68.40 9.69 -16.27 67.42 9.14 -16.29 68.78 11.12 -16.49 67.74 12.28 3 0 28.82-999 ?-999 ?-999 ? O ACY B 301 mGLY.B 162 -17.64 69.20 9.11 -18.06 69.84 9.75 -19.30 68.46 7.29 -19.60 68.29 6.10 -17.98 69.15 7.68-999.99-999.99-999.99 1 0 28.73-999 ?-999 ?-999 ? O ACY B 301 mPHE.B 163 -20.09 68.09 8.28 -19.75 68.38 9.18 -22.58 68.16 8.22 -23.67 67.64 8.55 -21.32 67.32 8.07 -21.38 66.15 9.08 3 0 25.99-999 ?-999 ?-999 ? O ACY B 301 mLEU.B 164 -22.47 69.47 8.01 -21.54 69.80 7.84 -23.50 71.36 6.95 -23.04 72.48 7.21 -23.65 70.33 8.03 -23.82 71.03 9.38 3 0 23.64-999 ?-999 ?-999 ? O ACY B 301 mGLU.B 165 -23.86 70.97 5.74 -24.27 70.06 5.67 -24.66 73.03 4.59 -25.87 72.88 4.90 -23.66 71.86 4.63 -23.49 71.07 3.33 2 0 25.66-999 ?-999 ?-999 ? O ACY B 301 mGLY.B 166 -24.11 74.20 4.29 -23.15 74.13 4.02 -25.50 75.72 3.00 -25.47 74.84 2.15 -24.83 75.47 4.34-999.99-999.99-999.99 1 0 25.14-999 ?-999 ?-999 ? O ACY B 301 mPRO.B 167 -26.09 76.92 2.80 -26.53 76.99 1.91 -26.89 77.71 5.05 -27.87 76.94 5.04 -26.10 78.02 3.77 -26.77 79.16 2.98 3 0 25.09-999 ?-999 ?-999 ? O ACY B 301 mLEU^B 168 -26.46 78.32 6.15 -25.60 78.83 6.05 -28.09 79.44 7.64 -27.64 80.59 7.47 -27.23 78.20 7.39 -26.34 77.84 8.58 3 0 21.87-999 ?-999 ?-999 ? O ACY B 301 mTRP^B 169 -29.35 79.19 7.98 -29.55 78.22 8.11 -30.88 80.13 9.55 -31.25 79.04 10.00 -30.35 80.25 8.15 -31.53 80.10 7.21 3 0 19.92-999 ?-999 ?-999 ? O ACY B 301 mVAL^B 170 -30.95 81.26 10.23 -30.47 82.04 9.84 -32.74 82.38 11.38 -32.43 83.53 11.00 -31.68 81.30 11.47 -30.75 81.60 12.64 3 0 17.44-999 ?-999 ?-999 ? O ACY B 301 mPRO^B 171 -33.99 82.03 11.70 -34.13 81.06 11.91 -34.78 84.13 12.76 -34.16 83.85 13.78 -35.06 83.04 11.74 -36.28 82.23 12.19 3 0 16.37-999 ?-999 ?-999 ? O ACY B 301 mHIS~B 172 -35.24 85.35 12.48 -35.62 85.45 11.56 -35.84 86.00 14.79 -35.25 86.21 15.83 -35.20 86.43 13.45 -35.85 87.71 12.89 3 0 17.80-999 ?-999 ?-999 ? O ACY B 301 mPHE~B 173 -37.00 85.35 14.75 -37.34 85.17 13.83 -36.94 83.94 16.88 -37.10 83.94 18.12 -37.69 84.95 15.99 -39.14 84.48 15.72 3 0 14.46-999 ?-999 ?-999 ? CH3 ACY B 301 mVAL~B 174 -36.10 83.11 16.27 -36.10 83.15 15.27 -34.28 83.02 17.87 -34.08 82.78 19.06 -35.26 82.21 17.04 -34.51 81.20 16.14 3 0 13.08-999 ?-999 ?-999 ? O ACY B 301 mLEU~B 175 -33.67 84.00 17.23 -33.90 84.07 16.26 -33.52 85.71 18.92 -33.09 85.82 20.07 -32.75 84.89 17.88 -32.08 85.77 16.82 3 0 16.35-999 ?-999 ?-999 ? O ACY B 301 mLYS~B 176 -34.69 86.21 18.52 -34.89 86.07 17.55 -35.85 86.04 20.68 -36.00 86.57 21.78 -35.58 86.91 19.45 -36.92 87.28 18.79 2 0 16.01-999 ?-999 ?-999 ? CH3 ACY B 301 mGLU~B 177 -35.92 84.71 20.48 -35.79 84.42 19.54 -34.91 83.64 22.48 -35.00 83.72 23.71 -36.16 83.80 21.60 -36.72 82.46 21.12 2 0 12.95-999 ?-999 ?-999 ? CH3 ACY B 301 mLEU~B 178 -33.75 83.43 21.86 -33.80 83.39 20.86 -32.16 84.53 23.47 -31.57 84.40 24.55 -32.51 83.28 22.63 -31.31 82.88 21.77 3 0 14.89-999 ?-999 ?-999 ? O ACY B 301 mGLN~B 179 -32.48 85.74 22.98 -32.84 85.74 22.05 -33.42 87.17 24.88 -33.17 87.78 25.91 -32.29 86.93 23.86 -31.95 88.23 23.10 2 0 17.88-999 ?-999 ?-999 ? CH3 ACY B 301 mHIS~B 180 -34.64 86.71 24.61 -34.77 86.35 23.69 -35.28 85.81 26.82 -35.54 86.12 28.00 -35.67 86.75 25.66 -37.09 86.52 25.10 3 0 15.87-999 ?-999 ?-999 ? CH3 ACY B 301 mPHE~B 181 -34.60 84.71 26.49 -34.53 84.58 25.50 -32.79 84.43 28.15 -32.64 84.37 29.36 -34.02 83.80 27.49 -33.62 82.43 26.87 3 0 15.25-999 ?-999 ?-999 ? CH3 ACY B 301 mALA~B 182 -31.93 85.06 27.34 -32.19 85.04 26.37 -31.00 86.83 28.83 -30.25 87.04 29.78 -30.70 85.70 27.85 -29.82 86.22 26.71 2 0 18.90-999 ?-999 ?-999 ? O ACY B 301 mASP~B 183 -32.12 87.51 28.59 -32.59 87.20 27.76 -33.26 88.14 30.75 -33.93 88.93 31.43 -32.60 88.61 29.45 -33.59 89.49 28.68 2 0 -20.14-999 ?-999 ?-999 ? CH3 ACY B 301s mSER.B 184 -33.10 86.86 31.09 -32.56 86.32 30.45 -32.77 86.60 33.51 -31.55 86.48 33.37 -33.69 86.34 32.33 -33.98 84.84 32.20 2 0 19.18-999 ?-999 ?-999 ? CH3 ACY B 301 mGLN.B 185 -33.37 86.96 34.65 -34.33 87.21 34.51 -32.48 85.58 36.53 -31.70 85.39 37.48 -32.70 87.00 35.96 -33.51 87.83 36.98 2 0 22.18-999 ?-999 ?-999 ? CH3 ACY B 301 mASP~B 186 -33.20 84.61 35.97 -33.83 84.95 35.27 -31.87 82.61 35.59 -31.84 82.62 34.34 -33.10 83.18 36.32 -34.39 82.45 35.91 2 0 20.19-999 ?-999 ?-999 ? CH3 ACY B 301 mPRO~B 187 -30.86 82.12 36.35 -31.10 81.98 37.32 -29.57 80.74 34.77 -28.78 80.76 33.83 -29.53 81.84 35.80 -28.72 81.39 37.03 3 0 21.50-999 ?-999 ?-999 ? O ACY B 301 mLEU~B 188 -30.49 79.79 34.98 -31.04 79.98 35.79 -31.16 79.00 32.73 -30.58 78.54 31.75 -30.71 78.62 34.14 -31.78 77.75 34.81 3 0 18.41-999 ?-999 ?-999 ? O ACY B 301 mARG~B 189 -32.19 79.83 32.65 -32.60 80.06 33.54 -31.70 81.37 30.75 -31.55 81.41 29.51 -32.69 80.37 31.39 -34.08 80.96 31.57 2 0 16.06-999 ?-999 ?-999 ? O ACY B 301 mARG~B 190 -31.03 82.15 31.60 -31.34 82.08 32.55 -28.84 82.21 30.50 -28.38 82.56 29.41 -29.95 83.04 31.15 -29.35 83.83 32.32 2 0 19.10-999 ?-999 ?-999 ? O ACY B 301 mALA~B 191 -28.43 81.12 31.16 -28.99 80.84 31.93 -27.50 79.58 29.49 -26.56 79.05 28.90 -27.23 80.43 30.72 -26.63 79.61 31.83 2 0 19.67-999 ?-999 ?-999 ? O ACY B 301 mLYS~B 192 -28.77 79.50 29.08 -29.43 79.99 29.65 -29.46 79.64 26.69 -29.31 79.22 25.54 -29.13 78.75 27.89 -30.25 77.75 28.17 2 0 16.26-999 ?-999 ?-999 ? O ACY B 301 mGLY~B 193 -29.92 80.87 26.96 -30.19 81.01 27.91 -28.61 82.25 25.54 -28.28 82.34 24.35 -30.02 81.89 25.92-999.99-999.99-999.99 1 0 16.39-999 ?-999 ?-999 ? O ACY B 301 mARG~B 194 -27.76 82.45 26.56 -28.20 82.39 27.45 -25.71 81.62 25.51 -24.89 81.89 24.62 -26.32 82.72 26.38 -25.62 82.75 27.74 2 0 19.93-999 ?-999 ?-999 ? O ACY B 301 mARG~B 195 -26.12 80.39 25.77 -26.84 80.32 26.46 -25.94 79.18 23.60 -25.08 78.95 22.75 -25.53 79.25 25.08 -25.85 77.94 25.80 2 0 18.84-999 ?-999 ?-999 ? O ACY B 301 mGLY~B 196 -27.22 79.42 23.32 -27.80 79.58 24.11 -26.86 80.40 21.08 -26.44 80.06 19.96 -27.69 79.44 21.94-999.99-999.99-999.99 1 0 16.62-999 ?-999 ?-999 ? O ACY B 301 mLEU~B 197 -26.59 81.57 21.65 -26.93 81.64 22.59 -24.40 82.34 20.65 -23.89 82.66 19.56 -25.85 82.65 20.97 -25.93 83.92 21.82 3 0 19.74-999 ?-999 ?-999 ? O ACY B 301 mGLU~B 198 -23.72 81.72 21.61 -24.21 81.58 22.47 -22.31 80.32 20.22 -21.43 80.42 19.38 -22.35 81.31 21.39 -21.75 80.68 22.65 2 0 22.26-999 ?-999 ?-999 ? O ACY B 301 mTHR~B 199 -23.28 79.38 20.18 -23.91 79.41 20.95 -23.50 79.11 17.71 -22.84 78.71 16.75 -23.39 78.41 19.08 -24.63 77.45 19.29 2 0 20.46-999 ?-999 ?-999 ? O ACY B 301 mLEU~B 200 -24.32 80.14 17.64 -24.87 80.27 18.47 -23.08 81.59 16.07 -22.61 81.39 14.96 -24.43 81.01 16.46 -25.45 82.13 16.73 3 0 20.89-999 ?-999 ?-999 ? O ACY B 301 mGLU~B 201 -22.45 82.30 17.00 -22.97 82.40 17.85 -20.09 81.87 16.25 -19.30 82.21 15.37 -21.11 82.88 16.80 -20.59 83.51 18.09 2 0 24.52-999 ?-999 ?-999 ? O ACY B 301 mARG~B 202 -20.13 80.64 16.76 -20.84 80.51 17.46 -19.55 78.99 14.95 -18.66 78.50 14.24 -19.21 79.58 16.31 -19.15 78.43 17.30 2 0 25.21-999 ?-999 ?-999 ? O ACY B 301 mLEU~B 203 -20.83 79.00 14.61 -21.44 79.34 15.32 -20.82 79.55 12.21 -20.36 79.12 11.15 -21.28 78.57 13.30 -22.80 78.41 13.29 3 0 23.88-999 ?-999 ?-999 ? O ACY B 301 mARG~B 204 -20.89 80.85 12.51 -21.30 81.03 13.41 -18.92 81.80 11.31 -18.34 82.69 10.66 -20.42 81.91 11.60 -20.74 83.32 12.13 2 0 26.27-999 ?-999 ?-999 ? O ACY B 301 mGLU~B 205 -18.30 80.73 11.81 -18.86 80.19 12.44 -16.91 79.28 10.40 -16.37 79.48 9.32 -16.93 80.38 11.47 -16.13 79.96 12.71 2 0 28.91-999 ?-999 ?-999 ? O ACY B 301 mALA~B 206 -17.53 78.14 10.70 -17.97 78.16 11.60 -18.22 77.27 8.45 -17.86 76.65 7.44 -17.57 76.98 9.80 -18.31 75.80 10.48 2 0 28.25-999 ?-999 ?-999 ? O ACY B 301 mALA~B 207 -19.17 78.19 8.44 -19.25 78.72 9.28 -20.63 79.80 7.26 -20.69 80.48 8.30 -20.02 78.39 7.28 -21.11 77.35 7.28 2 0 27.58-999 ?-999 ?-999 ? O ACY B 301 mPRO.B 208 -21.03 80.27 6.05 -20.70 79.76 5.25 -23.17 81.21 6.76 -23.87 80.23 6.52 -21.88 81.45 5.97 -22.17 81.56 4.47 3 0 27.64-999 ?-999 ?-999 ? O ACY B 301 mLEU^B 209 -23.44 82.08 7.72 -22.72 82.75 7.88 -25.37 83.38 8.26 -24.73 84.42 8.31 -24.68 82.04 8.45 -24.44 81.75 9.93 3 0 24.35-999 ?-999 ?-999 ? O ACY B 301 mGLU^B 210 -26.68 83.34 8.02 -27.08 82.42 7.98 -28.76 84.52 8.55 -29.45 83.48 8.53 -27.42 84.57 7.84 -27.62 84.87 6.36 2 0 23.91-999 ?-999 ?-999 ? O ACY B 301 mVAL^B 211 -29.09 85.64 9.20 -28.38 86.35 9.17 -31.45 86.20 8.89 -31.27 87.11 8.08 -30.36 85.80 9.89 -30.27 86.83 11.03 3 0 21.65-999 ?-999 ?-999 ? O ACY B 301 mLEU^B 212 -32.57 85.50 8.97 -32.50 84.72 9.60 -34.66 86.75 9.02 -35.21 86.39 10.06 -33.78 85.80 8.23 -34.57 84.53 7.96 3 0 20.83-999 ?-999 ?-999 ? OXT ACY B 301 mGLU.B 213 -34.77 87.98 8.53 -34.13 88.19 7.79 -37.10 88.65 8.40 -38.15 88.92 9.01 -35.76 88.93 9.04 -35.35 90.37 8.73 2 0 21.60-999 ?-999 ?-999 ? OXT ACY B 301 mTHR.B 214 -37.06 88.10 7.19 -36.14 87.80 6.93 -39.01 86.66 6.52 -38.71 85.64 5.88 -38.23 87.96 6.31 -37.80 88.10 4.84 2 0 21.64-999 ?-999 ?-999 ? OXT ACY B 301 mTHR.B 215 -39.99 86.70 7.41 -40.07 87.58 7.89 -42.35 85.99 7.61 -42.81 86.75 8.47 -40.88 85.55 7.66 -40.55 84.79 8.99 2 0 18.39-999 ?-999 ?-999 ? OXT ACY B 301 mPRO.B 216 -43.08 85.56 6.56 -42.63 84.92 5.93 -45.52 85.00 6.80 -46.49 85.36 7.46 -44.46 86.03 6.41 -44.54 86.37 4.91 3 0 19.24-999 ?-999 ?-999 ? OXT ACY B 301 mLYS.B 217 -45.33 83.74 6.42 -44.43 83.57 6.02 -46.25 81.97 7.92 -45.14 81.59 8.34 -46.36 82.70 6.58 -46.32 81.71 5.41 2 0 17.08-999 ?-999 ?-999 ? OXT ACY B 301 mGLY.B 218 -47.40 81.79 8.59 -48.17 82.25 8.16 -47.65 81.81 11.12 -47.13 82.92 11.22 -47.50 81.01 9.83-999.99-999.99-999.99 1 0 13.68-999 ?-999 ?-999 ? OXT ACY B 301 mGLU.B 219 -48.34 81.24 12.11 -48.66 80.32 11.89 -47.71 81.42 14.56 -47.14 82.24 15.28 -48.59 81.91 13.40 -50.07 81.83 13.78 2 0 12.15-999 ?-999 ?-999 ? OXT ACY B 301 mSER~B 220 -47.64 80.10 14.75 -48.24 79.56 14.16 -45.32 79.45 15.21 -45.10 79.57 14.01 -46.74 79.51 15.75 -47.21 78.09 16.13 2 0 8.42-999 ?-999 ?-999 ? OXT ACY B 301 mVAL~B 221 -44.36 79.30 16.12 -44.69 79.31 17.06 -42.75 77.91 14.85 -42.08 78.01 13.81 -42.94 79.13 15.77 -42.02 79.02 17.03 3 0 8.00-999 ?-999 ?-999 ? OXT ACY B 301 mASP~B 222 -43.34 76.77 15.22 -43.89 76.84 16.05 -43.71 75.72 12.99 -43.05 75.32 12.03 -43.19 75.55 14.43 -43.81 74.33 15.14 2 0 -6.72-999 ?-999 ?-999 ? OXT ACY B 301s mGLU~B 223 -44.86 76.38 12.85 -45.25 76.70 13.72 -44.62 77.50 10.64 -44.57 77.31 9.41 -45.47 76.61 11.54 -46.87 77.22 11.72 2 0 9.68-999 ?-999 ?-999 ? OXT ACY B 301 mLYS~B 224 -43.95 78.49 11.24 -44.07 78.51 12.23 -41.83 78.78 9.97 -41.41 79.04 8.84 -43.13 79.43 10.48 -42.81 80.66 11.33 2 0 12.01-999 ?-999 ?-999 ? OXT ACY B 301 mLEU~B 225 -41.23 77.93 10.80 -41.67 77.87 11.70 -40.32 76.28 9.23 -39.50 76.19 8.32 -40.05 77.17 10.43 -39.60 76.33 11.62 3 0 11.79-999 ?-999 ?-999 ? OXT ACY B 301 mLEU~B 226 -41.49 75.65 9.21 -42.08 75.87 9.99 -41.96 75.37 6.78 -41.29 74.93 5.84 -41.85 74.71 8.15 -43.12 73.93 8.52 3 0 12.70-999 ?-999 ?-999 ? OXT ACY B 301 mPHE~B 227 -42.75 76.43 6.67 -43.21 76.70 7.51 -41.57 77.77 4.95 -41.22 77.79 3.76 -42.88 77.12 5.37 -44.10 78.07 5.34 3 0 15.73-999 ?-999 ?-999 ? OXT ACY B 301 mLEU~B 228 -40.82 78.25 5.94 -41.29 78.26 6.82 -38.58 77.65 5.07 -37.88 77.97 4.11 -39.45 78.71 5.76 -38.85 79.07 7.11 3 0 16.61-999 ?-999 ?-999 ? OXT ACY B 301 mALA~B 229 -38.61 76.42 5.57 -39.22 76.32 6.36 -38.24 74.94 3.57 -37.38 74.62 2.73 -37.81 75.33 5.00 -37.82 74.09 5.93 2 0 17.02-999 ?-999 ?-999 ? OXT ACY B 301 mARG~B 230 -39.54 74.96 3.30 -40.11 75.17 4.09 -39.70 75.82 0.98 -39.35 75.54 -0.18 -40.07 74.71 1.95 -41.59 74.53 1.98 2 0 19.10-999 ?-999 ?-999 ? OXT ACY B 301 mASP~B 231 -39.77 77.07 1.45 -40.06 77.13 2.40 -38.01 78.26 0.13 -37.76 78.57 -1.04 -39.44 78.25 0.62 -39.76 79.55 1.36 2 0 21.16-999 ?-999 ?-999 ? OXT ACY B 301 mLEU~B 232 -37.07 77.95 1.02 -37.42 77.71 1.92 -35.17 76.63 0.13 -34.02 76.50 -0.31 -35.65 77.97 0.65 -34.78 78.40 1.83 3 0 22.29-999 ?-999 ?-999 ? OXT ACY B 301 mGLU~B 233 -36.06 75.64 0.14 -36.99 75.93 0.34 -34.49 73.82 0.74 -33.49 73.30 0.23 -35.68 74.24 -0.10 -35.47 73.95 -1.60 2 0 22.41-999 ?-999 ?-999 ? OXT ACY B 301 mALA.B 234 -34.61 74.06 2.04 -35.49 74.48 2.28 -34.18 72.83 4.05 -35.39 72.82 4.22 -33.57 73.75 3.03 -33.04 75.05 3.72 2 0 20.61-999 ?-999 ?-999 ? OXT ACY B 301 mALA^B 235 -33.35 72.05 4.72 -32.38 72.15 4.48 -33.93 71.89 7.05 -33.19 72.84 7.28 -33.82 71.14 5.72 -32.87 69.98 5.84 2 0 18.30-999 ?-999 ?-999 ? OXT ACY B 301 mLEU^B 236 -34.86 71.46 7.89 -35.51 70.81 7.50 -33.84 71.23 10.06 -33.53 70.06 9.78 -34.92 71.92 9.27 -36.26 71.53 9.90 3 0 14.72-999 ?-999 ?-999 ? O ACY B 301 mVAL^B 237 -33.31 71.90 11.07 -33.59 72.86 11.13 -32.92 71.54 13.37 -32.99 72.69 13.80 -32.38 71.25 11.99 -30.89 71.72 11.84 3 0 14.31-999 ?-999 ?-999 ? O ACY B 301 mTHR.B 238 -33.35 70.48 14.06 -33.14 69.59 13.66 -34.03 69.37 16.12 -34.01 68.28 15.55 -34.08 70.66 15.30 -35.55 71.05 15.00 2 0 10.99-999 ?-999 ?-999 ? O ACY B 301 mASN.B 239 -33.99 69.50 17.45 -33.79 70.42 17.77 -35.68 68.22 18.80 -36.03 67.28 19.53 -34.22 68.36 18.34 -33.33 68.49 19.58 2 0 10.16-999 ?-999 ?-999 ? O ACY B 301 mASP~B 240 -36.52 69.17 18.41 -36.16 69.79 17.72 -38.82 68.15 18.52 -39.20 68.04 17.36 -37.85 69.27 18.97 -38.45 70.65 18.67 2 0 -6.56-999 ?-999 ?-999 ? O ACY B 301s mHIS~B 241 -39.21 67.31 19.46 -38.86 67.50 20.37 -41.38 66.51 18.33 -41.65 65.82 17.33 -40.11 66.19 19.09 -40.34 65.26 20.27 3 0 7.42-999 ?-999 ?-999 ? O ACY B 301 mALA~B 242 -42.10 67.55 18.75 -41.74 68.03 19.55 -43.07 68.46 16.63 -43.80 68.14 15.67 -43.34 67.93 18.03 -44.24 68.93 18.86 2 0 5.60-999 ?-999 ?-999 ? OXT ACY B 301 mLEU~B 243 -42.02 69.29 16.51 -41.54 69.50 17.36 -41.15 68.73 14.23 -41.48 68.74 13.05 -41.63 69.83 15.22 -40.57 70.95 15.39 3 0 6.69-999 ?-999 ?-999 ? OXT ACY B 301 mLEU~B 244 -40.35 67.80 14.71 -40.05 67.95 15.65 -41.20 65.87 13.35 -41.22 65.45 12.18 -39.95 66.65 13.88 -39.01 65.75 14.70 3 0 10.12-999 ?-999 ?-999 ? OXT ACY B 301 mGLN~B 245 -42.23 65.72 14.19 -42.06 66.06 15.12 -44.24 65.90 12.69 -44.60 65.35 11.66 -43.49 65.10 13.76 -44.41 64.80 14.95 2 0 10.26-999 ?-999 ?-999 ? OXT ACY B 301 mMETB 246 -44.45 67.19 12.94 -44.16 67.48 13.86 -44.36 67.97 10.60 -45.02 67.79 9.57 -45.06 68.10 11.96 -44.93 69.56 12.44 2 0 9.69-999 ?-999 ?-999 ? OXT ACY B 301 mALA~B 247 -43.03 68.03 10.63 -42.64 68.16 11.54 -42.42 66.63 8.63 -42.45 66.66 7.39 -42.23 67.93 9.43 -40.71 68.18 9.76 2 0 12.26-999 ?-999 ?-999 ? OXT ACY B 301 mARG~B 248 -42.48 65.49 9.32 -42.30 65.58 10.30 -44.17 64.31 7.93 -44.32 63.87 6.80 -42.81 64.22 8.64 -42.81 63.03 9.62 2 0 14.70-999 ?-999 ?-999 ? OXT ACY B 301 mILE~B 249 -45.17 64.86 8.60 -44.91 65.14 9.53 -46.51 66.03 6.83 -47.11 65.75 5.80 -46.50 65.04 8.02 -47.51 65.51 9.09 3 0 14.76-999 ?-999 ?-999 ? OXT ACY B 301 mTYR~B 250 -45.85 67.17 6.98 -45.52 67.34 7.91 -44.70 67.50 4.75 -44.72 67.97 3.62 -45.63 68.07 5.84 -45.06 69.41 6.31 3 0 15.36-999 ?-999 ?-999 ? OXT ACY B 301 mGLY~B 251 -43.90 66.50 5.07 -44.07 66.11 5.97 -41.72 67.06 3.90 -41.22 67.25 2.77 -42.85 66.04 4.11-999.99-999.99-999.99 1 0 17.75-999 ?-999 ?-999 ? OXT ACY B 301 mVAL.B 252 -41.33 67.72 4.99 -41.93 67.56 5.77 -39.01 67.80 5.67 -39.16 67.24 6.77 -40.14 68.59 5.06 -40.39 69.83 5.97 3 0 16.54-999 ?-999 ?-999 ? OXT ACY B 301 mLYS.B 253 -37.88 67.72 4.98 -37.92 68.15 4.08 -36.36 67.78 6.81 -36.38 68.99 6.83 -36.69 67.04 5.51 -35.54 67.16 4.50 2 0 17.83-999 ?-999 ?-999 ? OXT ACY B 301 mALA^B 254 -36.08 67.05 7.88 -36.19 66.06 7.73 -34.56 66.80 9.80 -34.71 65.60 9.95 -35.66 67.64 9.16 -36.85 67.84 10.15 2 0 15.24-999 ?-999 ?-999 ? O ACY B 301 mLEU^B 255 -33.49 67.47 10.21 -33.54 68.46 10.09 -32.33 66.97 12.30 -32.44 68.11 12.82 -32.34 66.80 10.78 -31.04 67.39 10.19 3 0 16.20-999 ?-999 ?-999 ? O ACY B 301 mSER~B 256 -32.13 65.86 12.99 -32.00 65.03 12.44 -30.71 65.54 14.93 -30.17 64.46 14.62 -32.10 65.84 14.43 -33.08 64.75 14.97 2 0 14.60-999 ?-999 ?-999 ? O ACY B 301 mILE~B 257 -30.14 66.47 15.70 -30.68 67.32 15.79 -28.86 65.06 17.33 -27.94 64.22 17.33 -28.83 66.24 16.34 -28.23 67.52 17.05 3 0 16.27-999 ?-999 ?-999 ? O ACY B 301 mGLN~B 258 -29.88 65.01 18.18 -30.50 65.80 18.15 -30.12 62.52 18.28 -29.44 61.55 18.64 -30.04 63.86 19.07 -31.20 64.06 20.07 2 0 15.71-999 ?-999 ?-999 ? O ACY B 301 mALA~B 259 -30.89 62.47 17.17 -31.36 63.32 16.95 -29.62 60.89 15.78 -29.20 59.73 15.76 -30.98 61.21 16.39 -32.07 61.27 15.27 2 0 17.26-999 ?-999 ?-999 ? O ACY B 301 mLEU~B 260 -28.91 61.92 15.31 -29.38 62.80 15.28 -26.70 61.10 16.04 -26.02 60.09 15.86 -27.54 61.69 14.90 -26.90 62.95 14.31 3 0 19.97-999 ?-999 ?-999 ? O ACY B 301 mALA~B 261 -26.74 61.74 17.21 -27.34 62.53 17.22 -26.28 59.85 18.74 -25.36 59.05 18.98 -25.96 61.29 18.36 -26.18 62.21 19.56 2 0 20.58-999 ?-999 ?-999 ? O ACY B 301 mGLN~B 262 -27.58 59.52 18.80 -28.21 60.26 18.58 -27.38 57.13 18.24 -26.91 56.09 18.70 -28.00 58.16 19.18 -29.52 58.01 19.21 2 0 20.85-999 ?-999 ?-999 ? O ACY B 301 mALA~B 263 -27.36 57.45 16.94 -27.72 58.36 16.76 -25.36 56.21 16.04 -24.90 55.16 15.60 -26.85 56.54 15.90 -27.14 57.09 14.50 2 0 23.38-999 ?-999 ?-999 ? O ACY B 301 mLEU~B 264 -24.61 57.14 16.64 -25.14 57.89 17.03 -22.66 56.69 18.14 -21.45 56.72 18.40 -23.16 57.05 16.73 -22.54 58.37 16.25 3 0 25.56-999 ?-999 ?-999 ? O ACY B 301 mARG.B 265 -23.59 56.35 19.03 -24.52 56.40 18.66 -22.44 54.67 20.44 -22.54 53.81 19.56 -23.29 55.93 20.41 -24.59 55.72 21.20 2 0 25.71-999 ?-999 ?-999 ? O ACY B 301 mPRO.B 266 -21.58 54.59 21.45 -21.51 55.41 22.02 -21.64 52.45 22.55 -22.78 52.78 22.90 -20.80 53.39 21.69 -19.49 53.74 22.38 3 0 29.23-999 ?-999 ?-999 ? O ACY B 301