HEADER UNKNOWN FUNCTION 26-JUL-06 2HUH COMPND PUTATIVE DNA MISMATCH REPAIR PROTEIN; COMPND 3 CHAIN: A; COMPND 4 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: BACTEROIDES THETAIOTAOMICRON; SOURCE 3 ORGANISM_TAXID: 818; SOURCE 4 GENE: NP_811092.1; SOURCE 5 EXPRESSION_SYSTEM: ESCHERICHIA COLI; SOURCE 6 EXPRESSION_SYSTEM_TAXID: 562; SOURCE 7 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID AUTHOR JOINT CENTER FOR STRUCTURAL GENOMICS (JCSG) HET MSE A 105 8 HET MSE A 106 13 HET MSE A 161 8 HET MG A 1 1 SITE 1 AC1 6 SER A 203 PHE A 206 HOH A 275 HOH A 279 mARG.A 81 0.94 -13.26 61.44 1.37 -14.02 61.93 -0.78 -11.43 61.56 -1.50 -12.07 62.35 0.29 -12.12 60.71 -0.35 -12.57 59.38 2 0 23.53-999 ?-999 ?-999 ? MG MG A 1 mGLN.A 82 -0.88 -10.12 61.36 -0.23 -9.75 60.71 -3.22 -9.37 61.30 -3.26 -9.36 60.08 -1.88 -9.33 62.05 -1.37 -7.89 62.20 2 0 21.02-999 ?-999 ?-999 ? MG MG A 1 mPRO.A 83 -4.33 -9.40 62.06 -4.17 -9.48 63.04 -6.01 -7.90 61.05 -5.32 -6.94 61.44 -5.66 -9.34 61.44 -6.57 -9.81 62.56 3 0 22.64-999 ?-999 ?-999 ? MG MG A 1 mGLU.A 84 -7.09 -7.76 60.29 -7.46 -8.61 59.91 -8.08 -5.78 61.37 -8.36 -6.45 62.39 -7.67 -6.46 60.05 -8.88 -6.56 59.13 2 0 21.93-999 ?-999 ?-999 ? MG MG A 1 mVAL.A 85 -8.13 -4.46 61.33 -7.98 -4.10 60.41 -9.85 -3.19 62.52 -10.43 -2.83 61.50 -8.39 -3.62 62.50 -7.49 -2.35 62.41 3 0 19.42-999 ?-999 ?-999 ? MG MG A 1 mARG.A 86 -10.45 -3.22 63.71 -9.92 -3.65 64.44 -11.76 -1.20 63.51 -10.85 -0.46 63.89 -11.78 -2.67 63.90 -12.14 -2.81 65.39 2 0 20.82-999 ?-999 ?-999 ? MG MG A 1 mGLY.A 87 -12.72 -0.79 62.68 -13.38 -1.48 62.41 -11.91 0.87 61.01 -11.98 1.96 60.46 -12.77 0.59 62.24-999.99-999.99-999.99 1 0 20.47-999 ?-999 ?-999 ? MG MG A 1 mGLY.A 88 -11.07 -0.09 60.61 -11.15 -0.95 61.11 -10.75 0.07 58.15 -10.05 0.28 57.14 -10.13 0.13 59.54-999.99-999.99-999.99 1 0 19.75-999 ?-999 ?-999 ? MG MG A 1 mASP.A 89 -12.06 -0.20 58.04 -12.51 -0.45 58.89 -13.09 1.29 56.34 -13.54 1.54 55.22 -12.71 -0.13 56.71 -13.91 -1.08 56.60 2 0 23.23-999 ?-999 ?-999 ? MG MG A 1 mTHR.A 90 -12.84 2.20 57.26 -12.63 1.81 58.15 -11.47 4.01 56.59 -10.49 3.73 57.27 -12.87 3.62 57.01 -13.26 4.42 58.26 2 0 21.92-999 ?-999 ?-999 ? MG MG A 1 mLEU.A 91 -11.36 4.65 55.44 -12.23 4.87 54.99 -9.48 6.23 55.66 -10.13 7.28 55.70 -10.05 5.00 54.93 -10.18 5.22 53.42 3 0 20.82-999 ?-999 ?-999 ? MG MG A 1 mASN.A 92 -8.30 6.05 56.24 -7.98 5.10 56.20 -6.10 6.99 56.36 -5.44 5.99 56.63 -7.52 7.12 56.86 -7.55 7.05 58.40 2 0 17.35-999 ?-999 ?-999 ? MG MG A 1 mVAL^A 93 -5.64 8.00 55.60 -6.28 8.76 55.49 -3.69 9.32 55.18 -4.33 10.33 54.90 -4.32 7.96 54.99 -4.43 7.64 53.47 3 0 16.82-999 ?-999 ?-999 ? MG MG A 1 mPHE^A 94 -2.42 9.31 55.58 -2.03 8.40 55.60 -0.34 10.59 55.28 0.30 9.54 55.06 -1.69 10.54 55.94 -1.46 10.60 57.47 3 0 14.74-999 ?-999 ?-999 ? MG MG A 1 mLEU^A 95 0.10 11.80 54.99 -0.58 12.52 55.12 2.19 12.65 55.72 1.77 13.69 56.23 1.46 12.05 54.53 1.40 13.06 53.40 3 0 15.34-999 ?-999 ?-999 ? MG MG A 1 mALA^A 96 3.27 12.01 56.17 3.56 11.25 55.59 5.39 12.72 57.14 6.05 11.95 56.43 3.94 12.41 57.43 3.87 11.30 58.43 2 0 12.32-999 ?-999 ?-999 ? MG MG A 1 mTYR^A 97 5.89 13.82 57.72 5.23 14.39 58.20 7.87 14.06 59.05 7.28 14.58 59.98 7.30 14.13 57.64 7.50 15.52 57.08 3 0 13.00-999 ?-999 ?-999 ? MG MG A 1 mVAL^A 98 9.00 13.37 59.17 9.40 13.08 58.30 11.10 13.32 60.41 11.75 12.88 59.47 9.59 13.08 60.47 9.32 11.58 60.87 3 0 11.00-999 ?-999 ?-999 ? MG MG A 1 mPRO^A 99 11.68 13.95 61.46 11.09 14.33 62.17 13.76 12.63 61.67 13.23 11.81 62.43 13.14 14.01 61.45 13.47 14.94 62.63 3 0 12.75-999 ?-999 ?-999 ? MG MG A 1 mGLU.A 100 14.90 12.38 61.05 15.18 13.09 60.41 16.16 11.19 62.76 16.23 10.17 63.41 15.65 11.16 61.32 16.79 11.04 60.31 2 0 14.04-999 ?-999 ?-999 ? MG MG A 1 mASP.A 101 16.54 12.38 63.23 16.40 13.14 62.59 16.53 13.84 65.14 17.06 14.93 64.89 17.11 12.56 64.57 18.63 12.63 64.54 2 0 14.06-999 ?-999 ?-999 ? MG MG A 1 mALA.A 102 15.46 13.72 65.90 15.16 12.77 66.06 15.64 15.64 67.46 15.32 16.78 67.83 14.79 14.91 66.45 13.51 14.52 67.13 2 0 12.22-999 ?-999 ?-999 ? MG MG A 1 mLYS.A 103 16.67 14.98 67.99 16.75 14.03 67.71 18.66 16.49 68.27 19.43 17.10 69.00 17.58 15.63 68.91 18.24 14.57 69.80 2 0 14.70-999 ?-999 ?-999 ? MG MG A 1 mALA.A 104 18.77 16.46 66.93 18.07 15.92 66.46 19.20 17.96 65.09 19.43 17.65 63.93 19.84 17.17 66.23 20.87 16.18 65.67 2 0 17.68-999 ?-999 ?-999 ? MG MG A 1 mMETA 105 18.39 18.96 65.41 18.34 19.17 66.39 18.52 20.40 63.40 18.04 20.66 62.28 17.66 19.66 64.37 16.62 20.59 65.02 2 0 17.59-999 ?-999 ?-999 ? MG MG A 1 mMETA 106 19.77 20.76 63.75 20.08 20.53 64.68 21.12 20.59 61.69 21.40 21.08 60.59 20.56 21.47 62.72 21.66 22.33 63.26 2 0 21.33-999 ?-999 ?-999 ? MG MG A 1 mTHR.A 107 21.30 19.29 61.98 20.96 19.01 62.88 21.02 17.35 60.47 21.32 16.72 59.42 21.94 18.39 61.03 23.10 17.64 61.71 2 0 21.50-999 ?-999 ?-999 ? MG MG A 1 mTHR.A 108 19.88 17.10 61.11 19.63 17.72 61.85 18.46 16.11 59.30 18.00 17.19 58.93 19.10 15.98 60.70 17.97 15.65 61.70 2 0 18.39-999 ?-999 ?-999 ? MG MG A 1 mPRO.A 109 18.47 15.00 58.56 19.12 14.28 58.82 16.17 14.52 57.89 15.91 14.26 59.06 17.57 14.91 57.43 18.23 13.84 56.55 3 0 18.70-999 ?-999 ?-999 ? MG MG A 1 mPHE^A 110 15.27 14.48 56.94 15.63 14.66 56.02 13.43 13.00 56.32 14.01 12.67 55.31 13.88 14.21 57.17 13.04 15.43 56.85 3 0 16.26-999 ?-999 ?-999 ? MG MG A 1 mGLU^A 111 12.36 12.39 56.78 12.02 12.80 57.63 10.29 11.57 55.81 9.58 12.13 56.64 11.73 11.24 56.13 11.75 10.06 57.09 2 0 15.30-999 ?-999 ?-999 ? MG MG A 1 mALA^A 112 9.85 11.25 54.59 10.56 10.93 53.98 7.86 9.97 54.18 8.47 9.05 53.61 8.45 11.36 54.20 8.36 11.93 52.76 2 0 15.86-999 ?-999 ?-999 ? MG MG A 1 mTYR^A 113 6.69 9.80 54.79 6.34 10.63 55.22 4.58 8.68 54.33 3.94 9.70 54.51 6.00 8.52 54.82 5.89 8.02 56.24 3 0 14.68-999 ?-999 ?-999 ? MG MG A 1 mLEU^A 114 4.10 7.61 53.70 4.79 6.97 53.38 2.19 6.49 54.61 2.70 5.37 54.74 2.65 7.43 53.52 2.30 6.90 52.11 3 0 16.06-999 ?-999 ?-999 ? MG MG A 1 mVAL^A 115 1.25 6.96 55.44 0.93 7.88 55.23 -0.65 5.72 56.24 -1.59 6.51 56.09 0.75 6.20 56.57 0.69 7.07 57.83 3 0 13.66-999 ?-999 ?-999 ? MG MG A 1 mASN^A 116 -0.82 4.41 56.14 -0.01 3.87 56.37 -2.78 3.19 56.94 -2.59 2.01 57.26 -2.08 3.82 55.74 -1.85 2.72 54.68 2 0 16.04-999 ?-999 ?-999 ? MG MG A 1 mASP.A 117 -3.55 4.00 57.62 -3.59 4.93 57.25 -5.65 3.05 58.36 -6.71 3.62 58.59 -4.29 3.60 58.79 -4.45 4.76 59.76 2 0 14.80-999 ?-999 ?-999 ? MG MG A 1 mSER.A 118 -5.58 1.93 57.66 -4.66 1.56 57.57 -6.51 -0.14 56.71 -5.39 -0.57 56.56 -6.76 1.31 57.08 -7.21 2.06 55.81 2 0 18.39-999 ?-999 ?-999 ? MG MG A 1 mASN.A 119 -7.62 -0.83 56.48 -8.45 -0.29 56.59 -7.47 -2.47 54.61 -7.52 -3.60 54.14 -7.61 -2.25 56.12 -8.89 -2.97 56.56 2 0 21.28-999 ?-999 ?-999 ? MG MG A 1 mTYR.A 120 -7.25 -1.39 53.85 -7.19 -0.52 54.35 -5.66 -1.50 51.95 -4.79 -0.92 52.60 -7.12 -1.50 52.39 -7.85 -0.33 51.74 3 0 23.17-999 ?-999 ?-999 ? MG MG A 1 mTYR^A 121 -5.38 -2.16 50.82 -6.09 -2.81 50.55 -4.33 -0.62 49.31 -5.43 -0.29 48.91 -4.16 -1.95 50.07 -3.95 -3.05 49.06 3 0 23.92-999 ?-999 ?-999 ? MG MG A 1 mLEU^A 122 -3.24 0.10 49.11 -2.43 -0.28 49.55 -2.26 1.17 47.17 -1.18 0.62 47.37 -3.24 1.34 48.32 -2.72 2.52 49.14 3 0 23.76-999 ?-999 ?-999 ? MG MG A 1 mTYR^A 123 -2.60 1.70 46.00 -3.58 1.82 45.85 -1.53 3.58 45.11 -2.59 4.23 45.21 -1.59 2.08 45.02 -1.99 1.68 43.57 3 0 26.10-999 ?-999 ?-999 ? MG MG A 1 mTYR^A 124 -0.33 4.14 45.08 0.43 3.51 44.93 0.92 6.12 44.34 1.82 5.40 43.89 -0.17 5.57 45.25 0.15 5.94 46.74 3 0 24.83-999 ?-999 ?-999 ? MG MG A 1 mTHR^A 125 0.87 7.44 44.15 -0.02 7.85 44.39 2.13 9.44 44.58 1.15 9.94 45.18 1.97 8.23 43.67 1.78 8.72 42.23 2 0 25.84-999 ?-999 ?-999 ? MG MG A 1 mTYR^A 126 3.38 9.88 44.69 4.03 9.30 44.20 4.57 11.96 44.49 5.60 11.53 43.99 3.76 11.09 45.44 4.60 10.66 46.65 3 0 24.00-999 ?-999 ?-999 ? MG MG A 1 mLEU^A 127 4.04 13.15 44.21 3.27 13.38 44.80 4.86 15.40 43.71 4.25 15.84 44.67 4.54 14.02 43.16 3.45 14.26 42.09 3 0 26.62-999 ?-999 ?-999 ? MG MG A 1 mSER^A 128 5.79 16.10 43.05 6.26 15.59 42.33 5.99 18.37 42.13 6.41 17.94 41.04 6.05 17.50 43.38 7.40 17.64 44.09 2 0 27.28-999 ?-999 ?-999 ? MG MG A 1 mALA^A 129 5.43 19.57 42.28 5.16 19.78 43.22 6.53 21.20 40.84 7.30 21.58 41.71 5.22 20.50 41.17 4.16 21.55 41.53 2 0 30.32-999 ?-999 ?-999 ? MG MG A 1 mGLU^A 130 6.75 21.43 39.55 6.11 20.99 38.92 7.33 22.93 37.90 7.23 22.33 36.84 7.85 22.24 39.12 9.05 21.37 38.83 2 0 33.05-999 ?-999 ?-999 ? MG MG A 1 mGLY.A 131 6.93 24.18 38.07 7.05 24.53 39.00 4.95 24.48 36.70 4.14 24.35 37.62 6.36 24.95 36.99-999.99-999.99-999.99 1 0 35.99-999 ?-999 ?-999 ? MG MG A 1 mLYS.A 132 4.68 24.18 35.44 5.44 24.33 34.80 3.36 22.16 35.06 2.34 21.54 34.73 3.38 23.69 35.03 3.04 24.21 33.63 2 0 37.21-999 ?-999 ?-999 ? MG MG A 1 mALA^A 133 4.48 21.53 35.45 5.21 22.12 35.78 4.79 19.53 36.78 4.87 20.29 37.75 4.56 20.09 35.39 5.66 19.65 34.47 2 0 35.62-999 ?-999 ?-999 ? MG MG A 1 mTRP^A 134 4.87 18.21 36.85 4.79 17.77 35.95 6.08 16.36 37.93 6.14 15.70 36.89 5.05 17.47 38.09 3.73 16.81 38.53 3 0 32.31-999 ?-999 ?-999 ? MG MG A 1 mASN^A 135 6.85 16.15 38.98 6.70 16.80 39.73 7.41 14.04 40.03 6.95 14.36 41.12 7.84 15.09 39.04 9.19 15.65 39.43 2 0 31.07-999 ?-999 ?-999 ? MG MG A 1 mASN^A 136 7.54 12.80 39.61 7.90 12.71 38.69 8.31 11.41 41.40 9.44 11.18 40.97 7.19 11.67 40.44 6.98 10.44 39.54 2 0 29.17-999 ?-999 ?-999 ? MG MG A 1 mARG^A 137 8.02 11.47 42.71 7.07 11.71 42.92 8.99 9.78 44.24 10.01 9.24 44.69 9.03 11.19 43.71 8.90 12.15 44.88 2 0 26.16-999 ?-999 ?-999 ? MG MG A 1 mSER^A 138 7.82 9.16 44.22 7.08 9.72 43.83 6.34 7.25 44.25 5.40 8.02 44.06 7.68 7.79 44.74 7.71 7.75 46.27 2 0 24.92-999 ?-999 ?-999 ? MG MG A 1 mHIS^A 139 6.26 5.95 44.01 7.13 5.47 44.11 5.07 3.84 43.99 6.16 3.28 44.09 5.00 5.30 43.65 4.69 5.48 42.16 3 0 26.06-999 ?-999 ?-999 ? MG MG A 1 mGLY^A 140 3.90 3.22 44.20 3.09 3.81 44.19 2.67 1.36 45.22 1.63 1.97 45.18 3.87 1.79 44.43-999.99-999.99-999.99 1 0 26.08-999 ?-999 ?-999 ? MG MG A 1 mLEU^A 141 2.86 0.27 45.96 3.79 -0.09 45.88 2.14 -0.11 48.28 3.30 -0.22 48.72 1.85 -0.35 46.80 1.85 -1.87 46.53 3 0 24.71-999 ?-999 ?-999 ? MG MG A 1 mVAL^A 142 1.08 0.17 49.04 0.25 0.39 48.52 0.15 -0.91 50.99 -1.01 -0.96 50.62 1.13 0.15 50.50 0.80 1.49 51.12 3 0 21.25-999 ?-999 ?-999 ? MG MG A 1 mGLU.A 143 0.65 -1.80 51.83 1.63 -1.70 51.98 -1.09 -2.25 53.55 -0.87 -1.17 54.04 -0.18 -2.83 52.45 0.73 -3.90 53.02 2 0 21.34-999 ?-999 ?-999 ? MG MG A 1 mPRO.A 144 -2.13 -2.99 53.94 -2.25 -3.86 53.46 -2.24 -2.23 56.34 -1.30 -2.95 56.69 -2.99 -2.51 55.02 -3.96 -3.64 55.22 3 0 20.01-999 ?-999 ?-999 ? MG MG A 1 mASN.A 145 -2.65 -1.20 57.05 -3.29 -0.61 56.55 -0.69 -0.94 58.58 -0.07 -1.50 59.51 -2.19 -0.99 58.46 -2.82 -2.06 59.39 2 0 16.39-999 ?-999 ?-999 ? MG MG A 1 mTHR^A 146 -0.09 -0.21 57.65 -0.69 0.18 56.96 1.71 1.36 57.12 0.83 2.16 56.74 1.34 -0.01 57.67 2.08 -1.12 56.94 2 0 15.30-999 ?-999 ?-999 ? MG MG A 1 mLYS^A 147 3.01 1.63 57.15 3.57 0.92 57.58 4.67 2.53 55.65 5.24 1.44 55.70 3.53 2.87 56.60 4.03 3.80 57.68 2 0 14.36-999 ?-999 ?-999 ? MG MG A 1 mLEU^A 148 4.91 3.44 54.72 4.31 4.24 54.77 6.78 4.53 53.66 6.24 5.62 53.55 5.93 3.26 53.73 5.31 2.99 52.35 3 0 16.88-999 ?-999 ?-999 ? MG MG A 1 mLEU^A 149 8.09 4.35 53.75 8.36 3.41 53.97 9.04 5.82 52.08 9.34 4.98 51.22 9.03 5.45 53.55 10.44 5.02 53.97 3 0 16.98-999 ?-999 ?-999 ? MG MG A 1 mLEU^A 150 8.66 7.07 51.81 8.42 7.59 52.63 9.99 8.16 50.02 10.42 8.05 48.85 8.63 7.60 50.44 7.57 8.68 50.33 3 0 19.51-999 ?-999 ?-999 ? MG MG A 1 mGLU^A 151 10.68 8.82 50.94 10.32 8.74 51.87 12.60 9.99 51.86 11.97 10.26 52.86 11.86 9.60 50.60 11.45 10.89 49.87 2 0 20.24-999 ?-999 ?-999 ? MG MG A 1 mGLU^A 152 13.91 10.01 51.79 14.28 9.54 50.99 15.40 11.84 52.13 15.91 11.70 51.02 14.71 10.69 52.83 15.74 9.78 53.53 2 0 19.60-999 ?-999 ?-999 ? MG MG A 1 mPHE^A 153 15.36 13.00 52.79 14.98 12.98 53.72 16.46 15.17 53.16 16.09 15.20 54.33 15.85 14.20 52.17 14.73 14.87 51.37 3 0 21.28-999 ?-999 ?-999 ? MG MG A 1 mTHR~A 154 17.39 15.97 52.68 17.71 15.73 51.77 17.08 18.39 53.21 16.27 18.47 52.26 17.90 17.11 53.46 19.38 17.38 53.16 2 0 22.32-999 ?-999 ?-999 ? MG MG A 1 mLYS~A 155 17.27 19.39 54.07 17.98 19.24 54.76 16.62 21.39 52.64 15.73 22.15 52.26 16.45 20.62 53.97 16.68 21.55 55.17 2 0 22.62-999 ?-999 ?-999 ? MG MG A 1 mASP~A 156 17.72 21.18 51.93 18.40 20.60 52.37 16.75 21.33 49.63 16.39 22.04 48.69 17.86 21.78 50.58 19.23 21.47 49.95 2 0 26.28-999 ?-999 ?-999 ? MG MG A 1 mVAL~A 157 16.20 20.16 49.87 16.59 19.71 50.67 13.78 20.32 49.27 12.85 20.22 48.45 15.13 19.61 49.03 15.03 18.08 49.27 3 0 25.21-999 ?-999 ?-999 ? MG MG A 1 mLEU~A 158 13.67 21.07 50.37 14.48 21.10 50.95 12.03 22.73 49.55 10.83 22.98 49.36 12.42 21.78 50.66 12.48 22.53 52.00 3 0 23.87-999 ?-999 ?-999 ? MG MG A 1 mASN~A 159 13.01 23.27 48.84 13.93 23.02 49.13 12.02 23.45 46.57 11.43 24.10 45.70 12.72 24.17 47.72 13.96 24.91 47.20 2 0 27.53-999 ?-999 ?-999 ? MG MG A 1 mGLU~A 160 12.08 22.12 46.54 12.66 21.73 47.25 9.91 20.97 45.99 9.13 20.40 45.22 11.33 21.33 45.54 12.07 20.03 45.29 2 0 27.57-999 ?-999 ?-999 ? MG MG A 1 mMETA 161 9.57 21.24 47.24 10.22 21.86 47.68 7.34 21.82 48.25 6.46 21.63 49.08 8.37 20.71 47.91 8.81 19.99 49.17 2 0 24.61-999 ?-999 ?-999 ? MG MG A 1 mGLU~A 162 7.45 22.96 47.58 8.23 23.00 46.95 5.06 23.50 47.57 4.15 23.86 48.31 6.49 24.04 47.76 6.76 25.16 46.76 2 0 26.20-999 ?-999 ?-999 ? MG MG A 1 mARG^A 163 4.87 22.65 46.56 5.69 22.48 46.03 3.85 20.58 45.93 4.67 20.29 45.06 3.57 22.04 46.26 2.86 22.72 45.08 2 0 26.35-999 ?-999 ?-999 ? MG MG A 1 mVAL^A 164 3.16 19.69 46.64 2.57 20.10 47.34 1.85 17.70 46.23 0.85 18.38 46.39 3.26 18.26 46.41 4.03 17.54 47.53 3 0 24.64-999 ?-999 ?-999 ? MG MG A 1 mALA^A 165 1.77 16.46 45.81 2.65 16.03 45.61 0.63 14.32 46.01 1.70 13.72 45.82 0.48 15.79 45.67 -0.09 15.95 44.29 2 0 24.84-999 ?-999 ?-999 ? MG MG A 1 mVAL^A 166 -0.46 13.75 46.52 -1.16 14.40 46.81 -1.84 11.90 45.88 -2.92 12.44 46.08 -0.60 12.31 46.65 -0.72 11.83 48.10 3 0 23.43-999 ?-999 ?-999 ? MG MG A 1 mGLN^A 167 -1.69 10.89 45.01 -0.74 10.61 44.87 -2.89 8.81 44.76 -1.84 8.18 44.90 -2.86 10.27 44.35 -2.74 10.40 42.83 2 0 26.04-999 ?-999 ?-999 ? MG MG A 1 mLEU^A 168 -4.07 8.28 44.96 -4.84 8.91 44.83 -5.51 6.27 44.99 -6.50 6.98 44.83 -4.17 6.87 45.32 -3.90 6.67 46.82 3 0 25.62-999 ?-999 ?-999 ? MG MG A 1 mILE^A 169 -5.50 4.95 44.93 -4.58 4.56 44.88 -6.54 3.06 46.00 -5.41 2.70 46.37 -6.70 4.13 44.92 -6.96 3.50 43.55 3 0 27.31-999 ?-999 ?-999 ? MG MG A 1 mALA^A 170 -7.66 2.60 46.54 -8.49 2.95 46.09 -8.50 0.46 47.32 -9.51 0.56 46.60 -7.69 1.68 47.67 -8.26 2.38 48.87 2 0 25.95-999 ?-999 ?-999 ? MG MG A 1 mPHE^A 171 -8.08 -0.71 47.75 -7.24 -0.65 48.29 -8.47 -3.04 48.45 -7.50 -2.93 49.22 -8.79 -1.95 47.44 -8.41 -2.45 46.03 3 0 27.94-999 ?-999 ?-999 ? MG MG A 1 mLYS~A 172 -9.26 -4.11 48.44 -10.10 -3.99 47.91 -8.76 -6.41 48.10 -9.18 -6.27 46.96 -8.93 -5.32 49.14 -10.02 -5.71 50.13 2 0 28.29-999 ?-999 ?-999 ? MG MG A 1 mASP~A 173 -8.10 -7.48 48.48 -7.86 -7.50 49.45 -8.26 -9.83 48.14 -7.70 -10.31 49.10 -7.75 -8.53 47.54 -6.23 -8.56 47.34 2 0 30.70-999 ?-999 ?-999 ? MG MG A 1 mGLY~A 174 -9.35 -10.35 47.60 -9.75 -9.78 46.87 -10.94 -11.53 49.13 -11.32 -12.55 49.71 -9.91 -11.64 48.03-999.99-999.99-999.99 1 0 33.15-999 ?-999 ?-999 ? MG MG A 1 mLYS~A 175 -11.35 -10.31 49.44 -10.88 -9.59 48.93 -13.31 -9.00 49.81 -12.81 -8.05 49.21 -12.39 -10.04 50.43 -11.81 -9.38 51.71 2 0 31.84-999 ?-999 ?-999 ? MG MG A 1 mPRO~A 176 -14.63 -9.14 49.98 -14.94 -9.97 50.44 -15.21 -6.81 50.26 -14.78 -6.87 51.43 -15.50 -8.08 49.50 -16.90 -8.58 49.85 3 0 33.04-999 ?-999 ?-999 ? MG MG A 1 mALA~A 177 -15.47 -5.68 49.63 -15.87 -5.80 48.72 -16.12 -3.32 49.65 -16.67 -3.45 48.56 -15.19 -4.38 50.20 -13.73 -3.99 49.92 2 0 30.60-999 ?-999 ?-999 ? MG MG A 1 mALA~A 178 -16.30 -2.25 50.43 -16.00 -2.35 51.37 -15.98 -0.44 48.85 -14.74 -0.53 48.96 -16.91 -1.04 49.91 -17.08 -0.04 51.01 2 0 30.60-999 ?-999 ?-999 ? MG MG A 1 mILE~A 179 -16.58 0.19 47.85 -17.57 0.07 47.84 -15.41 2.27 47.55 -16.23 2.91 48.22 -15.82 0.96 46.88 -16.58 1.17 45.54 3 0 31.32-999 ?-999 ?-999 ? MG MG A 1 mLYS~A 180 -14.15 2.65 47.37 -13.63 2.02 46.79 -13.35 4.84 46.81 -13.16 4.44 45.68 -13.59 3.85 47.92 -12.28 3.49 48.62 2 0 28.46-999 ?-999 ?-999 ? MG MG A 1 mPRO~A 181 -13.28 6.14 47.15 -13.45 6.33 48.11 -11.58 6.97 45.57 -10.71 6.40 46.20 -12.98 7.16 46.15 -13.06 8.47 46.96 3 0 29.02-999 ?-999 ?-999 ? MG MG A 1 mALA~A 182 -11.42 7.37 44.32 -12.27 7.54 43.81 -9.69 8.95 44.16 -10.44 9.89 43.99 -10.09 7.54 43.77 -10.14 7.36 42.24 2 0 29.42-999 ?-999 ?-999 ? MG MG A 1 mVAL^A 183 -8.49 9.07 44.71 -7.90 8.27 44.57 -6.93 11.03 44.82 -5.94 10.42 44.42 -8.09 10.28 45.46 -7.71 9.86 46.90 3 0 26.94-999 ?-999 ?-999 ? MG MG A 1 mSER^A 184 -7.08 12.35 44.71 -8.00 12.70 44.86 -5.99 14.37 45.34 -7.00 15.05 45.40 -5.95 13.18 44.40 -6.04 13.70 42.97 2 0 27.25-999 ?-999 ?-999 ? MG MG A 1 mVAL^A 185 -4.89 14.59 46.06 -4.16 13.93 45.90 -3.50 16.49 46.77 -2.41 15.92 46.79 -4.79 15.71 47.02 -4.85 15.21 48.48 3 0 24.93-999 ?-999 ?-999 ? MG MG A 1 mGLU^A 186 -3.65 17.77 46.47 -4.60 18.06 46.36 -2.35 19.49 47.60 -3.33 19.89 48.23 -2.52 18.68 46.31 -2.70 19.60 45.12 2 0 25.78-999 ?-999 ?-999 ? MG MG A 1 mLEU^A 187 -1.10 19.64 48.01 -0.44 19.28 47.35 0.35 21.30 49.12 1.31 21.06 48.41 -0.73 20.26 49.30 -0.15 19.20 50.24 3 0 23.37-999 ?-999 ?-999 ? MG MG A 1 mARG^A 188 0.22 22.45 49.79 -0.69 22.62 50.19 2.01 23.04 51.24 1.39 23.20 52.27 1.35 23.36 49.92 0.93 24.80 49.89 2 0 24.12-999 ?-999 ?-999 ? MG MG A 1 mILE~A 189 3.24 22.54 51.22 3.63 22.48 50.30 4.45 23.35 53.22 4.91 24.33 52.66 3.94 22.13 52.43 5.09 21.17 52.10 3 0 21.20-999 ?-999 ?-999 ? MG MG A 1 mASP~A 190 4.30 23.25 54.54 3.88 22.39 54.83 6.17 24.13 55.74 6.56 23.62 56.78 4.70 24.30 55.48 3.90 24.11 56.79 2 0 20.37-999 ?-999 ?-999 ? MG MG A 1 mTHR~A 191 6.99 24.57 54.79 6.54 25.06 54.04 9.06 25.07 56.04 10.07 24.62 56.56 8.42 24.32 54.86 9.10 24.66 53.56 2 0 21.22-999 ?-999 ?-999 ? MG MG A 1 mVAL~A 192 8.47 26.19 56.50 7.65 26.48 56.01 9.15 25.98 58.91 10.04 26.14 59.76 9.05 26.88 57.66 8.28 28.16 58.04 3 0 21.58-999 ?-999 ?-999 ? MG MG A 1 mLYS~A 193 8.22 25.04 59.01 7.62 24.97 58.22 9.28 23.24 60.36 9.55 22.76 61.47 8.12 24.20 60.21 6.81 23.43 60.20 2 0 17.83-999 ?-999 ?-999 ? MG MG A 1 mPHE~A 194 9.98 22.95 59.25 9.70 23.43 58.42 12.28 22.49 60.08 13.19 21.72 60.39 11.07 21.99 59.30 11.50 21.60 57.90 3 0 17.50-999 ?-999 ?-999 ? MG MG A 1 mTYR~A 195 12.29 23.78 60.43 11.51 24.30 60.06 12.88 24.52 62.72 13.62 25.03 63.55 13.33 24.38 61.27 13.67 25.77 60.74 3 0 19.29-999 ?-999 ?-999 ? MG MG A 1 mLYS~A 196 11.64 24.10 63.02 11.19 23.60 62.29 10.30 23.12 64.86 9.11 22.90 64.64 11.00 24.37 64.31 9.98 25.49 64.14 2 0 17.18-999 ?-999 ?-999 ? MG MG A 1 mLEU~A 197 11.04 22.32 65.60 11.95 22.68 65.82 9.23 21.14 66.83 8.39 20.25 66.75 10.54 21.03 66.03 11.60 20.25 66.84 3 0 13.62-999 ?-999 ?-999 ? MG MG A 1 mHIS~A 198 9.05 22.21 67.57 9.78 22.89 67.49 6.59 22.51 67.58 5.49 22.41 68.13 7.86 22.34 68.43 7.98 23.53 69.40 3 0 13.47-999 ?-999 ?-999 ? MG MG A 1 mTHR~A 199 6.72 22.78 66.28 7.67 22.89 65.99 5.09 21.55 64.86 3.99 21.44 64.28 5.54 22.90 65.39 5.79 23.87 64.25 2 0 14.14-999 ?-999 ?-999 ? MG MG A 1 mPHE~A 200 5.95 20.55 64.98 6.86 20.83 65.30 4.73 18.67 65.83 4.79 19.25 66.93 5.57 19.17 64.68 6.82 18.30 64.52 3 0 10.91-999 ?-999 ?-999 ? MG MG A 1 mSER^A 201 3.98 17.59 65.65 4.10 17.13 64.76 3.27 15.68 67.09 3.74 14.87 66.31 3.08 17.14 66.72 1.62 17.40 66.38 2 0 8.27-999 ?-999 ?-999 ? MG MG A 1 mALA^A 202 2.91 15.39 68.33 2.63 16.17 68.89 1.90 13.23 67.99 0.82 13.71 67.63 2.93 14.02 68.79 2.60 13.98 70.28 2 0 4.85-999 ?-999 ?-999 ? MG MG A 1 mSER~A 203 2.26 11.99 67.68 3.14 11.73 68.09 1.53 9.69 67.42 2.53 9.35 68.03 1.46 11.10 66.85 2.04 11.10 65.42 2 0 -4.15-999 ?-999 ?-999 ? MG MG A 1s mASP~A 204 0.54 8.88 67.15 -0.24 9.32 66.71 1.56 6.71 66.50 1.96 5.56 66.76 0.63 7.45 67.47 -0.77 6.81 67.39 2 0 4.56-999 ?-999 ?-999 ? MG MG A 1 mPHE~A 205 1.95 7.37 65.42 1.71 8.34 65.43 4.17 6.73 64.46 4.83 5.97 63.77 2.65 6.71 64.32 2.27 7.34 62.97 3 0 5.95-999 ?-999 ?-999 ? MG MG A 1 mPHE^A 206 4.72 7.61 65.29 4.06 8.17 65.80 6.47 8.12 66.87 5.61 8.68 67.53 6.16 7.74 65.44 6.72 8.83 64.52 3 0 -4.65-999 ?-999 ?-999 ? MG MG A 1s mGLU^A 207 7.68 7.84 67.32 8.26 7.30 66.71 8.46 9.82 68.57 8.14 10.57 69.53 8.10 8.31 68.63 9.29 7.49 69.16 2 0 4.04-999 ?-999 ?-999 ? MG MG A 1 mGLU^A 208 9.17 10.23 67.51 9.46 9.46 66.94 8.18 12.39 66.91 7.23 11.80 66.38 9.48 11.65 67.21 10.34 11.85 65.93 2 0 6.06-999 ?-999 ?-999 ? MG MG A 1 mPRO^A 209 8.18 13.72 67.15 8.91 14.06 67.74 7.11 14.44 65.06 8.14 14.18 64.44 7.13 14.55 66.57 7.51 15.98 67.04 3 0 6.52-999 ?-999 ?-999 ? MG MG A 1 mALA^A 210 5.93 14.62 64.47 5.19 14.83 65.10 4.90 15.64 62.49 4.05 16.15 63.20 5.78 14.52 63.02 5.17 13.20 62.61 2 0 8.30-999 ?-999 ?-999 ? MG MG A 1 mLEU^A 211 5.13 16.01 61.24 5.93 15.57 60.83 3.38 16.11 59.65 3.85 15.47 58.74 4.28 16.95 60.52 5.13 17.91 59.70 3 0 11.64-999 ?-999 ?-999 ? MG MG A 1 mILE^A 212 2.10 16.10 60.00 1.89 16.79 60.69 0.08 15.94 58.59 -0.60 16.83 59.11 1.11 15.19 59.42 0.30 14.46 60.52 3 0 11.94-999 ?-999 ?-999 ? MG MG A 1 mTYR^A 213 -0.04 15.57 57.31 0.64 14.89 57.03 -2.06 14.99 56.09 -1.65 13.86 55.77 -1.05 16.09 56.41 -0.42 16.54 55.09 3 0 15.54-999 ?-999 ?-999 ? MG MG A 1 mASP^A 214 -3.34 15.31 56.20 -3.51 16.22 56.57 -4.43 14.22 54.31 -4.43 15.20 53.60 -4.39 14.37 55.81 -5.78 14.85 56.24 2 0 16.85-999 ?-999 ?-999 ? MG MG A 1 mILE^A 215 -4.49 12.98 53.84 -4.29 12.28 54.52 -6.29 12.20 52.34 -7.11 12.75 51.58 -4.82 12.69 52.44 -3.86 11.69 51.81 3 0 19.51-999 ?-999 ?-999 ? MG MG A 1 mVAL^A 216 -6.63 11.23 53.17 -5.85 10.79 53.64 -8.25 10.78 54.86 -7.49 10.15 55.58 -8.01 10.84 53.38 -8.35 9.45 52.74 3 0 20.22-999 ?-999 ?-999 ? MG MG A 1 mLYS~A 217 -9.29 11.45 55.31 -9.81 11.93 54.60 -11.07 11.01 56.85 -11.97 11.66 56.29 -9.63 11.46 56.74 -9.47 12.86 57.33 2 0 18.90-999 ?-999 ?-999 ? MG MG A 1 mASP~A 218 -11.28 9.90 57.55 -10.45 9.47 57.91 -13.39 9.26 56.44 -14.52 9.74 56.29 -12.63 9.37 57.77 -13.35 10.23 58.82 2 0 20.51-999 ?-999 ?-999 ? MG MG A 1 mASP~A 219 -12.72 8.64 55.47 -11.80 8.34 55.76 -13.35 9.63 53.21 -13.70 9.48 52.04 -13.24 8.39 54.12 -14.62 7.70 54.13 2 0 23.25-999 ?-999 ?-999 ? MG MG A 1 mVAL^A 220 -13.02 10.82 53.73 -12.68 10.78 54.67 -11.78 12.51 52.48 -10.94 12.85 53.28 -13.14 12.06 52.96 -13.74 13.21 53.80 3 0 24.08-999 ?-999 ?-999 ? MG MG A 1 mPRO^A 221 -11.57 12.53 51.16 -12.29 12.13 50.59 -10.14 14.54 51.06 -11.08 15.33 51.07 -10.34 13.10 50.63 -10.55 13.03 49.10 3 0 24.06-999 ?-999 ?-999 ? MG MG A 1 mALA~A 222 -8.92 14.90 51.41 -8.24 14.18 51.27 -8.40 17.28 50.85 -7.45 18.07 50.93 -8.63 16.23 51.94 -7.40 16.16 52.83 2 0 22.74-999 ?-999 ?-999 ? MG MG A 1 mLYS~A 223 -9.24 17.28 49.83 -9.91 16.54 49.88 -9.22 19.75 49.21 -10.06 20.13 50.02 -9.19 18.29 48.74 -10.36 18.08 47.76 2 0 26.19-999 ?-999 ?-999 ? MG MG A 1 mGLN~A 224 -8.32 20.56 48.63 -7.68 20.06 48.04 -8.17 22.38 50.32 -8.56 23.48 50.73 -8.28 22.01 48.84 -9.51 22.71 48.20 2 0 27.18-999 ?-999 ?-999 ? MG MG A 1 mVAL~A 225 -7.62 21.47 51.12 -7.32 20.63 50.67 -6.18 22.44 52.84 -6.17 23.39 53.64 -7.49 21.71 52.55 -7.57 20.39 53.34 3 0 23.94-999 ?-999 ?-999 ? MG MG A 1 mTYR~A 226 -5.09 22.00 52.20 -5.26 21.26 51.55 -3.21 23.36 51.28 -2.06 23.18 50.93 -3.78 22.58 52.47 -2.79 21.50 52.85 3 0 22.90-999 ?-999 ?-999 ? MG MG A 1 mVAL~A 227 -4.03 24.23 50.67 -4.94 24.26 51.08 -4.06 26.49 49.68 -3.53 27.20 50.54 -3.61 25.04 49.50 -4.18 24.47 48.17 3 0 26.49-999 ?-999 ?-999 ? MG MG A 1